[CP2K-user] [CP2K:18129] Re: Segmentation fault with Hirshfeld CDFT
Leili Rassouli
rassouli.leili at gmail.com
Thu Dec 1 23:13:27 UTC 2022
Dear all,
I am using 2022.1 version of cp2k. But I have the same problem as Chris. I
want to optimize the geometry of a periodic system using cDFT. I received
Segmentation fault error ("Program received signal SIGSEGV: Segmentation
fault - invalid memory reference.") with Hirshfeld constraints. Same as
Chris, it is sensitive to the combinations of atoms I use in &ATOM_GROUP.
In my case, it only works fine for one combination of atoms and not any
other combinations. The input and output files for the successful and
unsuccessful jobs are attached. Only the ATOM GROUP in the input files was
altered.
I Changed the number of nodes, cores, and memory, but it didn't solve the
problem.
Any advice or tips on how to solve this issue would be greatly valued.
Best regards,
Lili
On Tuesday, March 31, 2020 at 12:21:31 PM UTC-4 uca... at ucl.ac.uk wrote:
> This bug has now been fixed in the latest development version of CP2K. See
> https://github.com/cp2k/cp2k/issues/847
>
>
>
> On Thursday, 19 March 2020 18:31:58 UTC, Chris Ahart wrote:
>>
>> Dear all,
>>
>> When performing CDFT with Hirshfeld I am getting the following error:
>> "Program received signal SIGSEGV: Segmentation fault - invalid memory
>> reference." This appears to be an issue reported previously (
>> https://github.com/cp2k/cp2k/issues/560), however I am encountering it
>> again in CP2K 7.1. This error occurs on both my local machine and on a
>> cluster.
>>
>> I have found this error to be sensitive to the system and to the atoms
>> included in &ATOM_GROUP, as for certain combinations of atoms CP2K runs
>> while with other combinations it crashes. Becke constraint runs in all
>> cases, so this is isolated to Hirshfeld. I have attached two example input
>> and output files, one with an atom combination that runs while another
>> which fails. I have confirmed that Hirshfeld runs for the input files
>> included in the CP2K CDFT tutorial.
>>
>> Any guidance or insight to resolve this problem would be greatly
>> appreciated.
>>
>> Thank you for your help and time.
>>
>> Regards,
>> Chris
>>
>
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DBCSR| CPU Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 16
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 2022-11-30 17:59:31.196
***** ** *** *** ** PROGRAM STARTED ON cpn-v11-29-02.compute.cbls.ccr
** **** ****** PROGRAM STARTED BY lilirass
***** ** ** ** ** PROGRAM PROCESS ID 148242
**** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-mdupuis2/cDFT_geo_opt/HOMO/H
OMO-1Fe-charge-0/13_%
CP2K| version string: CP2K version 2022.1
CP2K| source code revision number: git:2caeb6f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack quip plume
CP2K| d2 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Oct 1 09:57:29 EDT 2022
CP2K| Program compiled on cpn-k07-04-02.compute.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-gnu/c
CP2K| Input file name cDFT_geo.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| Potential file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name ex1-geo.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name cDFT_geo
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6230 CPU @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 790827824 790827824 790827824 790827824
MEMORY| MemFree 779135216 779135216 779135216 779135216
MEMORY| Buffers 2264 2264 2264 2264
MEMORY| Cached 1079296 1079296 1079296 1079296
MEMORY| Slab 386800 386800 386800 386800
MEMORY| SReclaimable 149140 149140 149140 149140
MEMORY| MemLikelyFree 780365916 780365916 780365916 780365916
*** 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]: 1205.532979
CELL_TOP| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_TOP| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_TOP| Vector c [angstrom 0.001 0.002 13.739 |c| = 13.739000
CELL_TOP| Angle (b,c), alpha [degree]: 89.994862
CELL_TOP| Angle (a,c), beta [degree]: 89.995830
CELL_TOP| Angle (a,b), gamma [degree]: 120.001172
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1205.532979
CELL| Vector a [angstrom]: 10.066 0.000 0.000 |a| = 10.066000
CELL| Vector b [angstrom]: -5.033 8.717 0.000 |b| = 10.065643
CELL| Vector c [angstrom]: 0.001 0.002 13.739 |c| = 13.739000
CELL| Angle (b,c), alpha [degree]: 89.994862
CELL| Angle (a,c), beta [degree]: 89.995830
CELL| Angle (a,b), gamma [degree]: 120.001172
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1205.532979
CELL_REF| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_REF| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_REF| Vector c [angstrom 0.001 0.002 13.739 |c| = 13.739000
CELL_REF| Angle (b,c), alpha [degree]: 89.994862
CELL_REF| Angle (a,c), beta [degree]: 89.995830
CELL_REF| Angle (a,b), gamma [degree]: 120.001172
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-03
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-07
QS| eps_rho_gspace: 1.0E-05
QS| eps_rho_rspace: 1.0E-05
QS| eps_gvg_rspace: 3.2E-03
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-05
ATOMIC KIND INFORMATION
1. Atomic kind: Fe1 Number of atoms: 24
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-q16
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
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
2. Atomic kind: Fe2 Number of atoms: 24
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-q16
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
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
3. Atomic kind: O Number of atoms: 72
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 1
U(eff) = (U - J) value in [eV]: 2.000
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 120
- Shell sets: 120
- Shells: 744
- Primitive Cartesian functions: 648
- Cartesian basis functions: 2496
- Spherical basis functions: 2184
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Fe 26 2.619961 2.988010 4.276195 16.0000 55.8450
2 1 Fe 26 2.608053 0.072836 8.854164 16.0000 55.8450
3 1 Fe 26 5.150409 1.530684 13.418642 16.0000 55.8450
4 2 Fe 26 5.152059 1.535847 2.593067 16.0000 55.8450
5 2 Fe 26 2.608651 2.978844 7.184208 16.0000 55.8450
6 2 Fe 26 2.627446 0.077026 11.757605 16.0000 55.8450
7 1 Fe 26 2.650033 2.992360 0.310498 16.0000 55.8450
8 1 Fe 26 2.663594 0.075372 4.866869 16.0000 55.8450
9 1 Fe 26 5.124744 1.506984 9.462973 16.0000 55.8450
10 2 Fe 26 2.639697 0.068498 1.968909 16.0000 55.8450
11 2 Fe 26 5.131580 1.529585 6.569820 16.0000 55.8450
12 2 Fe 26 2.645293 2.997646 11.142524 16.0000 55.8450
13 3 O 8 5.918690 0.192435 1.149862 6.0000 15.9994
14 3 O 8 3.394756 1.645492 5.714699 6.0000 15.9994
15 3 O 8 0.882280 3.091563 10.305620 6.0000 15.9994
16 3 O 8 5.940818 2.853677 1.164757 6.0000 15.9994
17 3 O 8 3.394885 4.314607 5.725696 6.0000 15.9994
18 3 O 8 3.381202 1.404695 10.296967 6.0000 15.9994
19 3 O 8 3.622706 1.538962 1.171459 6.0000 15.9994
20 3 O 8 1.078952 2.972056 5.725671 6.0000 15.9994
21 3 O 8 6.108011 0.070879 10.300847 6.0000 15.9994
22 3 O 8 1.874361 1.412925 3.436426 6.0000 15.9994
23 3 O 8 4.356110 2.855301 7.989821 6.0000 15.9994
24 3 O 8 1.869674 4.318261 12.605085 6.0000 15.9994
25 3 O 8 4.387130 3.142312 3.441773 6.0000 15.9994
26 3 O 8 4.355807 0.190504 8.003199 6.0000 15.9994
27 3 O 8 1.874954 1.643032 12.609528 6.0000 15.9994
28 3 O 8 4.185545 0.082846 3.441348 6.0000 15.9994
29 3 O 8 6.676925 1.518605 7.994691 6.0000 15.9994
30 3 O 8 4.175883 2.970326 12.602892 6.0000 15.9994
31 1 Fe 26 7.675859 2.982437 4.270102 16.0000 55.8450
32 1 Fe 26 7.655493 0.086720 8.869081 16.0000 55.8450
33 1 Fe 26 10.201221 1.523072 13.434121 16.0000 55.8450
34 2 Fe 26 10.208317 1.532923 2.590996 16.0000 55.8450
35 2 Fe 26 7.649534 2.982302 7.196291 16.0000 55.8450
36 2 Fe 26 7.683767 0.108776 11.752814 16.0000 55.8450
37 1 Fe 26 7.699047 2.986585 0.321186 16.0000 55.8450
38 1 Fe 26 7.648222 0.072126 4.906927 16.0000 55.8450
39 1 Fe 26 10.151845 1.517644 9.512054 16.0000 55.8450
40 2 Fe 26 7.648302 0.073286 1.967452 16.0000 55.8450
41 2 Fe 26 10.155626 1.538059 6.584017 16.0000 55.8450
42 2 Fe 26 7.590423 3.042444 11.186958 16.0000 55.8450
43 3 O 8 10.956808 0.189971 1.163961 6.0000 15.9994
44 3 O 8 8.429916 1.646943 5.727221 6.0000 15.9994
45 3 O 8 5.875009 3.085659 10.239224 6.0000 15.9994
46 3 O 8 10.976701 2.861264 1.172357 6.0000 15.9994
47 3 O 8 8.427674 4.318107 5.726938 6.0000 15.9994
48 3 O 8 8.417373 1.384687 10.307354 6.0000 15.9994
49 3 O 8 8.654080 1.520374 1.177846 6.0000 15.9994
50 3 O 8 6.114014 2.987185 5.726393 6.0000 15.9994
51 3 O 8 11.145913 0.059006 10.306750 6.0000 15.9994
52 3 O 8 6.915949 1.399894 3.435363 6.0000 15.9994
53 3 O 8 9.397484 2.861767 8.014035 6.0000 15.9994
54 3 O 8 6.940366 4.327590 12.666982 6.0000 15.9994
55 3 O 8 9.424008 3.085727 3.445928 6.0000 15.9994
56 3 O 8 9.399292 0.195811 8.006739 6.0000 15.9994
57 3 O 8 6.896291 1.656924 12.607734 6.0000 15.9994
58 3 O 8 9.245416 0.033616 3.487668 6.0000 15.9994
59 3 O 8 11.698281 1.507526 7.987522 6.0000 15.9994
60 3 O 8 9.247047 2.979685 12.632348 6.0000 15.9994
61 1 Fe 26 0.122553 7.333369 4.275150 16.0000 55.8450
62 1 Fe 26 0.102606 4.429704 8.868714 16.0000 55.8450
63 1 Fe 26 2.663326 5.894225 13.396463 16.0000 55.8450
64 2 Fe 26 2.627027 5.900640 2.583450 16.0000 55.8450
65 2 Fe 26 0.119778 7.342156 7.197377 16.0000 55.8450
66 2 Fe 26 0.107088 4.412268 11.767162 16.0000 55.8450
67 1 Fe 26 0.133170 7.331343 0.295051 16.0000 55.8450
68 1 Fe 26 0.110230 4.437070 4.897221 16.0000 55.8450
69 1 Fe 26 2.619772 5.887607 9.476951 16.0000 55.8450
70 2 Fe 26 0.131928 4.438295 1.980802 16.0000 55.8450
71 2 Fe 26 2.621253 5.882072 6.572507 16.0000 55.8450
72 2 Fe 26 0.116498 7.335729 11.143061 16.0000 55.8450
73 3 O 8 3.422933 4.559702 1.169064 6.0000 15.9994
74 3 O 8 0.879060 6.008453 5.728502 6.0000 15.9994
75 3 O 8 -1.632281 7.457451 10.299310 6.0000 15.9994
76 3 O 8 3.411406 7.222854 1.169285 6.0000 15.9994
77 3 O 8 0.877056 8.674768 5.730652 6.0000 15.9994
78 3 O 8 0.875896 5.767823 10.302613 6.0000 15.9994
79 3 O 8 1.106160 5.892561 1.157487 6.0000 15.9994
80 3 O 8 -1.433633 7.337604 5.723130 6.0000 15.9994
81 3 O 8 3.570713 4.432118 10.282296 6.0000 15.9994
82 3 O 8 -0.645026 5.765399 3.444785 6.0000 15.9994
83 3 O 8 1.852127 7.219965 8.027150 6.0000 15.9994
84 3 O 8 -0.655926 8.674365 12.601138 6.0000 15.9994
85 3 O 8 1.865960 7.467123 3.436092 6.0000 15.9994
86 3 O 8 1.836440 4.548091 7.999986 6.0000 15.9994
87 3 O 8 -0.636352 6.008046 12.606614 6.0000 15.9994
88 3 O 8 1.671376 4.447543 3.441715 6.0000 15.9994
89 3 O 8 4.161882 5.872907 8.003671 6.0000 15.9994
90 3 O 8 1.668068 7.354194 12.598872 6.0000 15.9994
91 1 Fe 26 5.167380 7.355325 4.323855 16.0000 55.8450
92 1 Fe 26 5.127049 4.413018 8.850354 16.0000 55.8450
93 1 Fe 26 7.683783 5.903574 13.443949 16.0000 55.8450
94 2 Fe 26 7.674836 5.888259 2.607825 16.0000 55.8450
95 2 Fe 26 5.119043 7.332994 7.213215 16.0000 55.8450
96 2 Fe 26 5.226244 4.371766 11.719532 16.0000 55.8450
97 1 Fe 26 5.149944 7.330207 0.306232 16.0000 55.8450
98 1 Fe 26 5.137537 4.402282 4.885346 16.0000 55.8450
99 1 Fe 26 7.661817 5.884391 9.476176 16.0000 55.8450
100 2 Fe 26 5.184229 4.427167 1.956535 16.0000 55.8450
101 2 Fe 26 7.680259 5.893700 6.574408 16.0000 55.8450
102 2 Fe 26 5.131785 7.304294 11.156735 16.0000 55.8450
103 3 O 8 8.454488 4.554697 1.177338 6.0000 15.9994
104 3 O 8 5.888333 6.024474 5.680258 6.0000 15.9994
105 3 O 8 3.402823 7.447596 10.300170 6.0000 15.9994
106 3 O 8 8.457709 7.221852 1.159894 6.0000 15.9994
107 3 O 8 5.910236 8.632086 5.679639 6.0000 15.9994
108 3 O 8 5.922307 5.758660 10.299327 6.0000 15.9994
109 3 O 8 6.135617 5.899963 1.174189 6.0000 15.9994
110 3 O 8 3.586912 7.349509 5.753064 6.0000 15.9994
111 3 O 8 8.638422 4.447633 10.303986 6.0000 15.9994
112 3 O 8 4.396404 5.835606 3.489473 6.0000 15.9994
113 3 O 8 6.880841 7.223765 7.994626 6.0000 15.9994
114 3 O 8 4.379628 8.683384 12.610102 6.0000 15.9994
115 3 O 8 6.906418 7.462984 3.436895 6.0000 15.9994
116 3 O 8 6.872424 4.566997 7.987492 6.0000 15.9994
117 3 O 8 4.397030 6.030203 12.603015 6.0000 15.9994
118 3 O 8 6.693415 4.432217 3.436603 6.0000 15.9994
119 3 O 8 9.195953 5.883364 8.003191 6.0000 15.9994
120 3 O 8 6.704601 7.345911 12.608858 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 400
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 100
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -82 82 Points: 165
PW_GRID| Bounds 2 -82 82 Points: 165
PW_GRID| Bounds 3 -110 109 Points: 220
PW_GRID| Volume element (a.u.^3) 0.1358E-02 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 374343.8 374385 374220
PW_GRID| G-Rays 2268.8 2269 2268
PW_GRID| Real Space Points 374343.8 399300 363000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.6896E-02 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 73728.0 73824 73632
PW_GRID| G-Rays 768.0 769 767
PW_GRID| Real Space Points 73728.0 73728 73728
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.3720E-01 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13668.8 13878 13500
PW_GRID| G-Rays 253.1 257 250
PW_GRID| Real Space Points 13668.8 16200 12150
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -22 21 Points: 44
PW_GRID| Volume element (a.u.^3) 0.1806 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2816.0 2848 2784
PW_GRID| G-Rays 88.0 89 87
PW_GRID| Real Space Points 2816.0 2816 2816
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -82 82 Points: 165
RS_GRID| Bounds 2 -82 82 Points: 165
RS_GRID| Bounds 3 -110 109 Points: 220
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.2 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 115.0 115 115
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -22 21 Points: 44
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** CONJUGATE GRADIENTS ***
*******************************************************************************
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:310 :: User requested to restart the ***
*** wavefunction from the file named: ex.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: Fe1
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105190
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797877
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822039E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -5.017538 -136.534148
1 beta 0 1.000 -4.773507 -129.893736
1 alpha 1 3.000 -3.672834 -99.942885
1 beta 1 3.000 -3.436120 -93.501573
1 alpha 2 5.000 -1.698560 -46.220156
1 beta 2 0.000 -1.482697 -40.346248
Total Electron Density at R=0: 0.000186
Guess for atomic kind: Fe2
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105190
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797877
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822039E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -4.773507 -129.893736
1 beta 0 1.000 -5.017538 -136.534148
1 alpha 1 3.000 -3.436120 -93.501573
1 beta 1 3.000 -3.672834 -99.942885
1 alpha 2 0.000 -1.482697 -40.346248
1 beta 2 5.000 -1.698560 -46.220156
Total Electron Density at R=0: 0.000186
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 8.00
Total number of electrons 10.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 3.00
Beta Electrons
S [ 1.00] 1.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.37174 -14.081661620061
2 4.06921 -12.684826158641
3 0.382429 -15.305937664796
4 0.108119 -15.317140310627
5 0.641131E-01 -15.317766788620
6 0.468021E-01 -15.317925502794
7 0.787987E-03 -15.318106532450
8 0.155539E-04 -15.318106584052
9 0.274236E-05 -15.318106584071
10 0.717653E-06 -15.318106584072
Energy components [Hartree] Total Energy :: -15.318106584072
Band Energy :: 3.949989618270
Kinetic Energy :: 12.164039709162
Potential Energy :: -27.482146293233
Virial (-V/T) :: 2.259294358644
Core Energy :: -31.877755408493
XC Energy :: -3.927796309774
Coulomb Energy :: 20.487445134196
Total Pseudopotential Energy :: -44.107948882120
Local Pseudopotential Energy :: -45.368452626969
Nonlocal Pseudopotential Energy :: 1.260503744849
Confinement :: 0.661537644654
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 0.116617 3.173305
1 beta 0 1.000 0.116617 3.173305
1 alpha 1 3.000 0.619459 16.856346
1 beta 1 3.000 0.619459 16.856346
Total Electron Density at R=0: 0.003866
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
600 600.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
600 600.000 1.000
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Calculating atomic CDFT charges
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.50E+00 4.5 1.02368239 -7108.5106598974 -7.11E+03
2 Broy./Diag. 0.50E+00 6.1 3.36631303 -6888.4203642858 2.20E+02
3 Broy./Diag. 0.50E+00 6.2 3.37462792 -7137.8952101185 -2.49E+02
4 Broy./Diag. 0.50E+00 6.1 1.06734215 -7149.4325840478 -1.15E+01
5 Broy./Diag. 0.50E+00 6.1 1.01045448 -7127.1624690039 2.23E+01
6 Broy./Diag. 0.50E+00 6.1 0.98360590 -7119.7690155000 7.39E+00
7 Broy./Diag. 0.50E+00 6.3 0.32564506 -7101.7735523333 1.80E+01
8 Broy./Diag. 0.50E+00 6.2 0.07397748 -7090.0261743363 1.17E+01
9 Broy./Diag. 0.50E+00 6.3 0.04243385 -7085.7864045718 4.24E+00
10 Broy./Diag. 0.50E+00 6.3 0.02175914 -7083.5822191583 2.20E+00
11 Broy./Diag. 0.50E+00 6.3 0.01814860 -7082.0251730902 1.56E+00
12 Broy./Diag. 0.50E+00 6.4 0.01878912 -7080.9457268966 1.08E+00
13 Broy./Diag. 0.50E+00 6.3 0.01330842 -7082.7691512428 -1.82E+00
14 Broy./Diag. 0.50E+00 6.3 0.00907519 -7082.7187439621 5.04E-02
15 Broy./Diag. 0.50E+00 6.3 0.00318598 -7081.9813376858 7.37E-01
16 Broy./Diag. 0.50E+00 6.3 0.00160154 -7081.7380065032 2.43E-01
17 Broy./Diag. 0.50E+00 6.4 0.00171650 -7081.8855649594 -1.48E-01
18 Broy./Diag. 0.50E+00 6.3 0.00083892 -7081.9478316868 -6.23E-02
19 Broy./Diag. 0.50E+00 6.3 0.00041873 -7081.9586114927 -1.08E-02
20 Broy./Diag. 0.50E+00 6.3 0.00038298 -7081.9581433200 4.68E-04
21 Broy./Diag. 0.50E+00 6.3 0.00037787 -7081.9444093102 1.37E-02
22 Broy./Diag. 0.50E+00 6.4 0.00024029 -7081.9476252886 -3.22E-03
23 Broy./Diag. 0.50E+00 6.3 0.00012362 -7081.9449090741 2.72E-03
24 Broy./Diag. 0.50E+00 6.3 0.00012051 -7081.9470821836 -2.17E-03
25 Broy./Diag. 0.50E+00 6.3 0.00006015 -7081.9486749765 -1.59E-03
26 Broy./Diag. 0.50E+00 6.4 0.00006773 -7081.9464596204 2.22E-03
27 Broy./Diag. 0.50E+00 6.3 0.00004345 -7081.9455758683 8.84E-04
28 Broy./Diag. 0.50E+00 6.3 0.00004574 -7081.9478704925 -2.29E-03
29 Broy./Diag. 0.50E+00 6.3 0.00002538 -7081.9471289015 7.42E-04
30 Broy./Diag. 0.50E+00 6.3 0.00002133 -7081.9466254291 5.03E-04
31 Broy./Diag. 0.50E+00 6.4 0.00002053 -7081.9460907711 5.35E-04
32 Broy./Diag. 0.50E+00 6.3 0.00001062 -7081.9458355443 2.55E-04
33 Broy./Diag. 0.50E+00 6.3 0.00000943 -7081.9457999165 3.56E-05
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1199.9214987419 0.0785012581
Core density on regular grids: 1199.9978053686 -0.0021946314
Total charge density on r-space grids: 0.0763066267
Total charge density g-space grids: 0.0763066267
Overlap energy of the core charge distribution: 0.00000000000017
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.50164374501901
Hartree energy: 2880.38172871057441
Exchange-correlation energy: -892.00608791168452
DFT+U energy: 3.89938444253262
Total energy: -7081.94579991651972
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9457999165
outer SCF loop converged in 1 iterations or 33 steps
CDFT SCF iter = 1 RMS gradient = 0.39E-01 energy = -7081.9457999165
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.987049196449
Deviation from target : 3.935E-02
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00016884 -7081.9459905367 -7.08E+03
2 Broy./Diag. 0.50E+00 6.4 0.00016951 -7081.9466510647 -6.61E-04
3 Broy./Diag. 0.50E+00 6.3 0.00004999 -7081.9440271057 2.62E-03
4 Broy./Diag. 0.50E+00 6.3 0.00002837 -7081.9435504972 4.77E-04
5 Broy./Diag. 0.50E+00 6.3 0.00000955 -7081.9435508996 -4.02E-07
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9214973276 0.0785026724
Core density on regular grids: 1199.9978053686 -0.0021946314
Total charge density on r-space grids: 0.0763080410
Total charge density g-space grids: 0.0763080410
Overlap energy of the core charge distribution: 0.00000000000017
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.50750486372817
Hartree energy: 2880.37270654471376
Exchange-correlation energy: -892.00228033529913
DFT+U energy: 3.90102875121649
Total energy: -7081.94355089959390
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -7081.9435508996
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 2 RMS gradient = 0.64E-02 energy = -7081.9435508996
CDFT SCF loop converged in 2 iterations or 100 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941282128492
Deviation from target : -6.418E-03
Strength of constraint : 0.006516333700
------------------------------------------------------------------------
Integrated absolute spin density : 203.5673264927
Ideal and single determinant S**2 : 0.000000 112.368692
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.342 4.096 -0.779
2 Fe 1 16.000 10.438 6.346 4.092 -0.784
3 Fe 1 16.000 10.436 6.344 4.092 -0.780
4 Fe 2 16.000 6.337 10.435 -4.099 -0.772
5 Fe 2 16.000 6.344 10.438 -4.095 -0.782
6 Fe 2 16.000 6.347 10.438 -4.091 -0.785
7 Fe 1 16.000 10.435 6.343 4.092 -0.777
8 Fe 1 16.000 10.446 6.350 4.095 -0.796
9 Fe 1 16.000 10.436 6.349 4.087 -0.784
10 Fe 2 16.000 6.341 10.436 -4.095 -0.777
11 Fe 2 16.000 6.350 10.442 -4.092 -0.792
12 Fe 2 16.000 6.345 10.434 -4.089 -0.780
13 O 3 6.000 2.734 2.740 -0.006 0.526
14 O 3 6.000 2.736 2.742 -0.006 0.522
15 O 3 6.000 2.740 2.740 0.001 0.520
16 O 3 6.000 2.734 2.742 -0.008 0.524
17 O 3 6.000 2.736 2.744 -0.007 0.520
18 O 3 6.000 2.741 2.736 0.005 0.523
19 O 3 6.000 2.743 2.736 0.007 0.521
20 O 3 6.000 2.739 2.740 -0.001 0.522
21 O 3 6.000 2.745 2.732 0.013 0.523
22 O 3 6.000 2.737 2.737 0.000 0.525
23 O 3 6.000 2.741 2.731 0.010 0.529
24 O 3 6.000 2.740 2.739 0.001 0.521
25 O 3 6.000 2.743 2.739 0.004 0.517
26 O 3 6.000 2.740 2.733 0.007 0.527
27 O 3 6.000 2.742 2.739 0.003 0.519
28 O 3 6.000 2.739 2.738 0.001 0.524
29 O 3 6.000 2.741 2.736 0.005 0.523
30 O 3 6.000 2.733 2.740 -0.008 0.527
31 Fe 1 16.000 10.437 6.341 4.096 -0.777
32 Fe 1 16.000 10.437 6.346 4.091 -0.782
33 Fe 1 16.000 10.436 6.349 4.087 -0.785
34 Fe 2 16.000 6.348 10.439 -4.090 -0.787
35 Fe 2 16.000 6.341 10.437 -4.096 -0.778
36 Fe 2 16.000 6.344 10.436 -4.092 -0.780
37 Fe 1 16.000 10.436 6.348 4.088 -0.784
38 Fe 1 16.000 10.443 6.347 4.096 -0.789
39 Fe 1 16.000 10.429 6.333 4.096 -0.763
40 Fe 2 16.000 6.344 10.434 -4.090 -0.778
41 Fe 2 16.000 6.341 10.438 -4.096 -0.779
42 Fe 2 16.000 6.299 10.385 -4.086 -0.684
43 O 3 6.000 2.736 2.738 -0.001 0.526
44 O 3 6.000 2.734 2.744 -0.010 0.523
45 O 3 6.000 2.695 2.740 -0.045 0.565
46 O 3 6.000 2.739 2.738 0.001 0.523
47 O 3 6.000 2.743 2.739 0.005 0.518
48 O 3 6.000 2.752 2.730 0.022 0.518
49 O 3 6.000 2.747 2.732 0.015 0.520
50 O 3 6.000 2.737 2.742 -0.005 0.520
51 O 3 6.000 2.750 2.736 0.014 0.514
52 O 3 6.000 2.741 2.744 -0.003 0.514
53 O 3 6.000 2.737 2.741 -0.004 0.521
54 O 3 6.000 2.695 2.743 -0.047 0.562
55 O 3 6.000 2.745 2.739 0.007 0.516
56 O 3 6.000 2.739 2.734 0.006 0.527
57 O 3 6.000 2.726 2.743 -0.016 0.531
58 O 3 6.000 2.764 2.747 0.016 0.489
59 O 3 6.000 2.743 2.742 0.001 0.516
60 O 3 6.000 2.734 2.741 -0.007 0.525
61 Fe 1 16.000 10.437 6.342 4.095 -0.779
62 Fe 1 16.000 10.437 6.346 4.092 -0.783
63 Fe 1 16.000 10.428 6.333 4.095 -0.761
64 Fe 2 16.000 6.350 10.443 -4.093 -0.792
65 Fe 2 16.000 6.342 10.436 -4.094 -0.778
66 Fe 2 16.000 6.343 10.432 -4.089 -0.776
67 Fe 1 16.000 10.441 6.350 4.091 -0.790
68 Fe 1 16.000 10.436 6.340 4.095 -0.776
69 Fe 1 16.000 10.439 6.350 4.088 -0.789
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.350 10.439 -4.089 -0.790
72 Fe 2 16.000 6.345 10.436 -4.091 -0.781
73 O 3 6.000 2.749 2.736 0.013 0.515
74 O 3 6.000 2.740 2.736 0.004 0.524
75 O 3 6.000 2.743 2.740 0.004 0.517
76 O 3 6.000 2.742 2.733 0.009 0.525
77 O 3 6.000 2.737 2.740 -0.003 0.524
78 O 3 6.000 2.740 2.737 0.003 0.523
79 O 3 6.000 2.737 2.741 -0.004 0.522
80 O 3 6.000 2.737 2.742 -0.005 0.521
81 O 3 6.000 2.733 2.743 -0.010 0.524
82 O 3 6.000 2.740 2.734 0.006 0.526
83 O 3 6.000 2.738 2.739 -0.001 0.523
84 O 3 6.000 2.744 2.737 0.007 0.519
85 O 3 6.000 2.740 2.735 0.005 0.525
86 O 3 6.000 2.742 2.738 0.004 0.520
87 O 3 6.000 2.741 2.734 0.007 0.525
88 O 3 6.000 2.742 2.739 0.003 0.519
89 O 3 6.000 2.736 2.732 0.005 0.532
90 O 3 6.000 2.750 2.737 0.014 0.513
91 Fe 1 16.000 10.485 6.451 4.034 -0.936
92 Fe 1 16.000 10.438 6.350 4.088 -0.787
93 Fe 1 16.000 10.436 6.349 4.087 -0.786
94 Fe 2 16.000 6.349 10.441 -4.091 -0.790
95 Fe 2 16.000 6.344 10.433 -4.090 -0.777
96 Fe 2 16.000 6.300 10.385 -4.085 -0.685
97 Fe 1 16.000 10.436 6.345 4.091 -0.780
98 Fe 1 16.000 10.455 6.354 4.101 -0.809
99 Fe 1 16.000 10.434 6.342 4.091 -0.776
100 Fe 2 16.000 6.342 10.432 -4.090 -0.774
101 Fe 2 16.000 6.345 10.439 -4.094 -0.784
102 Fe 2 16.000 6.344 10.436 -4.092 -0.779
103 O 3 6.000 2.743 2.731 0.012 0.527
104 O 3 6.000 2.754 2.746 0.008 0.500
105 O 3 6.000 2.738 2.743 -0.005 0.520
106 O 3 6.000 2.742 2.733 0.009 0.525
107 O 3 6.000 2.760 2.741 0.019 0.499
108 O 3 6.000 2.727 2.743 -0.016 0.529
109 O 3 6.000 2.737 2.732 0.005 0.531
110 O 3 6.000 2.730 2.746 -0.015 0.524
111 O 3 6.000 2.734 2.742 -0.007 0.524
112 O 3 6.000 2.763 2.755 0.008 0.481
113 O 3 6.000 2.746 2.732 0.014 0.523
114 O 3 6.000 2.737 2.742 -0.006 0.521
115 O 3 6.000 2.724 2.758 -0.034 0.519
116 O 3 6.000 2.745 2.739 0.006 0.516
117 O 3 6.000 2.752 2.731 0.021 0.517
118 O 3 6.000 2.736 2.744 -0.009 0.520
119 O 3 6.000 2.738 2.737 0.001 0.525
120 O 3 6.000 2.744 2.736 0.008 0.521
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.954671725607113
-------- Informations at step = 0 ------------
Optimization Method = SD
Total Energy = -7081.9546717256
Used time = 1948.958
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.01464551 -7081.9549910399 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01695419 -7081.9601194261 -5.13E-03
3 Broy./Diag. 0.50E+00 6.1 0.00964763 -7081.9060001449 5.41E-02
4 Broy./Diag. 0.50E+00 6.1 0.00235266 -7081.9849372435 -7.89E-02
5 Broy./Diag. 0.50E+00 6.2 0.00088841 -7081.9508574813 3.41E-02
6 Broy./Diag. 0.50E+00 6.1 0.00048250 -7081.9522797390 -1.42E-03
7 Broy./Diag. 0.50E+00 6.1 0.00025977 -7081.9647984214 -1.25E-02
8 Broy./Diag. 0.50E+00 6.2 0.00016747 -7081.9546549278 1.01E-02
9 Broy./Diag. 0.50E+00 6.2 0.00006433 -7081.9573892403 -2.73E-03
10 Broy./Diag. 0.50E+00 6.3 0.00007323 -7081.9578310004 -4.42E-04
11 Broy./Diag. 0.50E+00 6.3 0.00003661 -7081.9561965065 1.63E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002722 -7081.9574874693 -1.29E-03
13 Broy./Diag. 0.50E+00 6.3 0.00000850 -7081.9573435060 1.44E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9214473229 0.0785526771
Core density on regular grids: 1199.9978067822 -0.0021932178
Total charge density on r-space grids: 0.0763594593
Total charge density g-space grids: 0.0763594593
Overlap energy of the core charge distribution: 0.00000000000016
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.45947388502282
Hartree energy: 2880.40152964793060
Exchange-correlation energy: -891.99633241139577
DFT+U energy: 3.90086592398916
Total energy: -7081.95734350602652
outer SCF iter = 1 RMS gradient = 0.85E-05 energy = -7081.9573435060
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.32E-01 energy = -7081.9573435060
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.916114093649
Deviation from target : -3.159E-02
Strength of constraint : 0.013032667400
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00026758 -7081.9571057923 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00148003 -7081.9617298684 -4.62E-03
3 Broy./Diag. 0.50E+00 6.4 0.00029687 -7081.9752468511 -1.35E-02
4 Broy./Diag. 0.50E+00 6.3 0.00009958 -7081.9745783567 6.68E-04
5 Broy./Diag. 0.50E+00 6.3 0.00013632 -7081.9754952481 -9.17E-04
6 Broy./Diag. 0.50E+00 6.3 0.00016825 -7081.9752926394 2.03E-04
7 Broy./Diag. 0.50E+00 6.3 0.00004965 -7081.9760539724 -7.61E-04
8 Broy./Diag. 0.50E+00 6.4 0.00014836 -7081.9763729691 -3.19E-04
9 Broy./Diag. 0.50E+00 6.3 0.00005004 -7081.9757199358 6.53E-04
10 Broy./Diag. 0.50E+00 6.3 0.00079499 -7081.9758757163 -1.56E-04
11 Broy./Diag. 0.50E+00 6.3 0.00053723 -7081.9647984933 1.11E-02
12 Broy./Diag. 0.50E+00 6.3 0.00113395 -7081.9704801282 -5.68E-03
13 Broy./Diag. 0.50E+00 6.3 0.00024766 -7081.9682571493 2.22E-03
14 Broy./Diag. 0.50E+00 6.3 0.00014566 -7081.9653901165 2.87E-03
15 Broy./Diag. 0.50E+00 6.3 0.00077227 -7081.9743501105 -8.96E-03
16 Broy./Diag. 0.50E+00 6.3 0.00060156 -7081.9757999858 -1.45E-03
17 Broy./Diag. 0.50E+00 6.3 0.00022142 -7081.9768168841 -1.02E-03
18 Broy./Diag. 0.50E+00 6.4 0.00060318 -7081.9724842211 4.33E-03
19 Broy./Diag. 0.50E+00 6.3 0.00031586 -7081.9631576315 9.33E-03
20 Broy./Diag. 0.50E+00 6.3 0.00010749 -7081.9554792202 7.68E-03
21 Broy./Diag. 0.50E+00 6.3 0.00008570 -7081.9557704586 -2.91E-04
22 Broy./Diag. 0.50E+00 6.4 0.00017202 -7081.9563990664 -6.29E-04
23 Broy./Diag. 0.50E+00 6.3 0.00005326 -7081.9563063634 9.27E-05
24 Broy./Diag. 0.50E+00 6.3 0.00016310 -7081.9568614668 -5.55E-04
25 Broy./Diag. 0.50E+00 6.3 0.00025534 -7081.9578361666 -9.75E-04
26 Broy./Diag. 0.50E+00 6.3 0.00006277 -7081.9586359683 -8.00E-04
27 Broy./Diag. 0.50E+00 6.3 0.00006735 -7081.9583239160 3.12E-04
28 Broy./Diag. 0.50E+00 6.3 0.00006502 -7081.9576290853 6.95E-04
29 Broy./Diag. 0.50E+00 6.3 0.00003401 -7081.9564954954 1.13E-03
30 Broy./Diag. 0.50E+00 6.3 0.00002613 -7081.9561346040 3.61E-04
31 Broy./Diag. 0.50E+00 6.3 0.00004639 -7081.9555880529 5.47E-04
32 Broy./Diag. 0.50E+00 6.4 0.00000869 -7081.9552106087 3.77E-04
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1199.9214483434 0.0785516566
Core density on regular grids: 1199.9978067822 -0.0021932178
Total charge density on r-space grids: 0.0763584388
Total charge density g-space grids: 0.0763584388
Overlap energy of the core charge distribution: 0.00000000000016
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.45702230877441
Hartree energy: 2880.40796932697685
Exchange-correlation energy: -891.99749999403775
DFT+U energy: 3.89978739034855
Total energy: -7081.95521060866940
outer SCF iter = 1 RMS gradient = 0.87E-05 energy = -7081.9552106087
outer SCF loop converged in 1 iterations or 32 steps
CDFT SCF iter = 2 RMS gradient = 0.25E-02 energy = -7081.9552106087
CDFT SCF loop converged in 2 iterations or 74 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945200953218
Deviation from target : -2.499E-03
Strength of constraint : 0.008298271830
------------------------------------------------------------------------
Integrated absolute spin density : 203.5898204314
Ideal and single determinant S**2 : 0.000000 112.388964
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.341 4.095 -0.778
2 Fe 1 16.000 10.437 6.346 4.092 -0.783
3 Fe 1 16.000 10.437 6.344 4.093 -0.781
4 Fe 2 16.000 6.338 10.435 -4.098 -0.773
5 Fe 2 16.000 6.343 10.438 -4.095 -0.781
6 Fe 2 16.000 6.347 10.438 -4.092 -0.785
7 Fe 1 16.000 10.436 6.343 4.093 -0.778
8 Fe 1 16.000 10.443 6.348 4.095 -0.791
9 Fe 1 16.000 10.437 6.347 4.090 -0.784
10 Fe 2 16.000 6.340 10.435 -4.095 -0.775
11 Fe 2 16.000 6.350 10.442 -4.092 -0.792
12 Fe 2 16.000 6.346 10.436 -4.090 -0.782
13 O 3 6.000 2.735 2.739 -0.004 0.525
14 O 3 6.000 2.737 2.741 -0.004 0.523
15 O 3 6.000 2.741 2.739 0.001 0.520
16 O 3 6.000 2.734 2.744 -0.010 0.522
17 O 3 6.000 2.737 2.743 -0.006 0.521
18 O 3 6.000 2.741 2.736 0.006 0.523
19 O 3 6.000 2.742 2.737 0.005 0.521
20 O 3 6.000 2.738 2.739 -0.001 0.522
21 O 3 6.000 2.745 2.733 0.013 0.522
22 O 3 6.000 2.737 2.736 0.001 0.526
23 O 3 6.000 2.740 2.733 0.007 0.528
24 O 3 6.000 2.741 2.738 0.002 0.521
25 O 3 6.000 2.742 2.739 0.003 0.519
26 O 3 6.000 2.740 2.732 0.008 0.528
27 O 3 6.000 2.742 2.739 0.003 0.519
28 O 3 6.000 2.739 2.738 0.001 0.523
29 O 3 6.000 2.741 2.737 0.005 0.522
30 O 3 6.000 2.734 2.742 -0.008 0.524
31 Fe 1 16.000 10.436 6.340 4.095 -0.776
32 Fe 1 16.000 10.438 6.346 4.092 -0.783
33 Fe 1 16.000 10.436 6.348 4.089 -0.784
34 Fe 2 16.000 6.348 10.438 -4.090 -0.786
35 Fe 2 16.000 6.341 10.437 -4.096 -0.778
36 Fe 2 16.000 6.344 10.437 -4.093 -0.782
37 Fe 1 16.000 10.439 6.349 4.090 -0.788
38 Fe 1 16.000 10.440 6.344 4.096 -0.784
39 Fe 1 16.000 10.429 6.332 4.097 -0.762
40 Fe 2 16.000 6.342 10.433 -4.092 -0.775
41 Fe 2 16.000 6.341 10.438 -4.096 -0.779
42 Fe 2 16.000 6.308 10.399 -4.091 -0.708
43 O 3 6.000 2.735 2.737 -0.001 0.528
44 O 3 6.000 2.735 2.742 -0.007 0.523
45 O 3 6.000 2.703 2.747 -0.044 0.550
46 O 3 6.000 2.741 2.738 0.003 0.521
47 O 3 6.000 2.743 2.738 0.005 0.519
48 O 3 6.000 2.751 2.731 0.019 0.518
49 O 3 6.000 2.744 2.733 0.011 0.523
50 O 3 6.000 2.737 2.743 -0.006 0.519
51 O 3 6.000 2.750 2.735 0.015 0.515
52 O 3 6.000 2.740 2.743 -0.003 0.517
53 O 3 6.000 2.739 2.742 -0.003 0.518
54 O 3 6.000 2.703 2.749 -0.045 0.548
55 O 3 6.000 2.745 2.738 0.007 0.516
56 O 3 6.000 2.739 2.736 0.003 0.526
57 O 3 6.000 2.729 2.744 -0.015 0.527
58 O 3 6.000 2.759 2.745 0.014 0.496
59 O 3 6.000 2.742 2.741 0.001 0.517
60 O 3 6.000 2.737 2.742 -0.006 0.521
61 Fe 1 16.000 10.437 6.343 4.095 -0.780
62 Fe 1 16.000 10.438 6.346 4.092 -0.785
63 Fe 1 16.000 10.428 6.332 4.096 -0.760
64 Fe 2 16.000 6.349 10.442 -4.093 -0.790
65 Fe 2 16.000 6.341 10.436 -4.095 -0.778
66 Fe 2 16.000 6.344 10.434 -4.090 -0.778
67 Fe 1 16.000 10.441 6.350 4.092 -0.791
68 Fe 1 16.000 10.436 6.341 4.095 -0.776
69 Fe 1 16.000 10.439 6.349 4.090 -0.788
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.350 10.439 -4.089 -0.789
72 Fe 2 16.000 6.345 10.436 -4.092 -0.781
73 O 3 6.000 2.747 2.738 0.009 0.516
74 O 3 6.000 2.739 2.737 0.002 0.524
75 O 3 6.000 2.744 2.740 0.004 0.516
76 O 3 6.000 2.741 2.734 0.007 0.526
77 O 3 6.000 2.737 2.740 -0.003 0.523
78 O 3 6.000 2.740 2.737 0.003 0.523
79 O 3 6.000 2.739 2.741 -0.001 0.520
80 O 3 6.000 2.737 2.742 -0.004 0.521
81 O 3 6.000 2.736 2.744 -0.008 0.520
82 O 3 6.000 2.739 2.734 0.005 0.526
83 O 3 6.000 2.738 2.738 0.000 0.524
84 O 3 6.000 2.744 2.738 0.006 0.518
85 O 3 6.000 2.740 2.734 0.006 0.526
86 O 3 6.000 2.741 2.738 0.003 0.520
87 O 3 6.000 2.741 2.734 0.007 0.525
88 O 3 6.000 2.742 2.738 0.004 0.519
89 O 3 6.000 2.735 2.732 0.003 0.532
90 O 3 6.000 2.750 2.736 0.014 0.514
91 Fe 1 16.000 10.465 6.437 4.029 -0.902
92 Fe 1 16.000 10.440 6.351 4.090 -0.791
93 Fe 1 16.000 10.438 6.347 4.090 -0.785
94 Fe 2 16.000 6.349 10.440 -4.091 -0.789
95 Fe 2 16.000 6.340 10.431 -4.091 -0.771
96 Fe 2 16.000 6.309 10.399 -4.090 -0.708
97 Fe 1 16.000 10.436 6.344 4.092 -0.781
98 Fe 1 16.000 10.450 6.349 4.101 -0.798
99 Fe 1 16.000 10.434 6.342 4.093 -0.776
100 Fe 2 16.000 6.340 10.431 -4.091 -0.771
101 Fe 2 16.000 6.344 10.438 -4.094 -0.783
102 Fe 2 16.000 6.344 10.437 -4.093 -0.781
103 O 3 6.000 2.742 2.733 0.009 0.525
104 O 3 6.000 2.750 2.741 0.009 0.509
105 O 3 6.000 2.739 2.743 -0.004 0.519
106 O 3 6.000 2.741 2.733 0.008 0.526
107 O 3 6.000 2.756 2.739 0.017 0.505
108 O 3 6.000 2.731 2.745 -0.014 0.525
109 O 3 6.000 2.736 2.734 0.003 0.530
110 O 3 6.000 2.731 2.743 -0.012 0.526
111 O 3 6.000 2.736 2.744 -0.007 0.520
112 O 3 6.000 2.759 2.749 0.010 0.492
113 O 3 6.000 2.743 2.732 0.011 0.524
114 O 3 6.000 2.738 2.742 -0.005 0.520
115 O 3 6.000 2.725 2.752 -0.027 0.523
116 O 3 6.000 2.743 2.740 0.004 0.517
117 O 3 6.000 2.751 2.732 0.019 0.516
118 O 3 6.000 2.735 2.743 -0.008 0.521
119 O 3 6.000 2.739 2.738 0.002 0.523
120 O 3 6.000 2.744 2.736 0.008 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.965783261638535
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.115231 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.387768 DX (ACCEPTED )= 0.250000 ***
*******************************************************************************
-------- Informations at step = 1 ------------
Optimization Method = SD
Total Energy = -7081.9657832616
Real energy change = -0.0111115360
Decrease in energy = YES
Used time = 926.867
Convergence check :
Max. step size = 0.0442628376
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0131761569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0204018700
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0060732265
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1882
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00215315 -7081.9645577184 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00218934 -7081.9892722925 -2.47E-02
3 Broy./Diag. 0.50E+00 6.1 0.00113625 -7081.9186799586 7.06E-02
4 Broy./Diag. 0.50E+00 6.1 0.00042487 -7081.9802504146 -6.16E-02
5 Broy./Diag. 0.50E+00 6.2 0.00021007 -7081.9625628268 1.77E-02
6 Broy./Diag. 0.50E+00 6.2 0.00012494 -7081.9605087608 2.05E-03
7 Broy./Diag. 0.50E+00 6.2 0.00004870 -7081.9687959711 -8.29E-03
8 Broy./Diag. 0.50E+00 6.2 0.00003038 -7081.9635294212 5.27E-03
9 Broy./Diag. 0.50E+00 6.3 0.00001090 -7081.9646983574 -1.17E-03
10 Broy./Diag. 0.50E+00 6.4 0.00000791 -7081.9647289862 -3.06E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213967439 0.0786032561
Core density on regular grids: 1199.9978080169 -0.0021919831
Total charge density on r-space grids: 0.0764112730
Total charge density g-space grids: 0.0764112730
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42077642584354
Hartree energy: 2880.43104962287725
Exchange-correlation energy: -891.99308713386290
DFT+U energy: 3.89904159945646
Total energy: -7081.96472898620596
outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -7081.9647289862
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.40E-02 energy = -7081.9647289862
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943672548281
Deviation from target : -4.027E-03
Strength of constraint : 0.010080209960
------------------------------------------------------------------------
Integrated absolute spin density : 203.5998878401
Ideal and single determinant S**2 : 0.000000 112.401255
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.777
2 Fe 1 16.000 10.437 6.345 4.092 -0.782
3 Fe 1 16.000 10.438 6.343 4.095 -0.781
4 Fe 2 16.000 6.339 10.436 -4.097 -0.774
5 Fe 2 16.000 6.342 10.437 -4.095 -0.779
6 Fe 2 16.000 6.347 10.439 -4.092 -0.785
7 Fe 1 16.000 10.436 6.343 4.093 -0.780
8 Fe 1 16.000 10.440 6.345 4.095 -0.785
9 Fe 1 16.000 10.438 6.345 4.092 -0.783
10 Fe 2 16.000 6.339 10.434 -4.096 -0.773
11 Fe 2 16.000 6.350 10.442 -4.092 -0.793
12 Fe 2 16.000 6.347 10.438 -4.091 -0.784
13 O 3 6.000 2.737 2.739 -0.002 0.524
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.739 0.002 0.520
16 O 3 6.000 2.734 2.746 -0.012 0.519
17 O 3 6.000 2.737 2.741 -0.004 0.522
18 O 3 6.000 2.741 2.736 0.006 0.523
19 O 3 6.000 2.741 2.738 0.003 0.521
20 O 3 6.000 2.738 2.739 -0.001 0.523
21 O 3 6.000 2.746 2.733 0.012 0.521
22 O 3 6.000 2.738 2.736 0.002 0.527
23 O 3 6.000 2.739 2.735 0.003 0.526
24 O 3 6.000 2.741 2.738 0.003 0.521
25 O 3 6.000 2.741 2.738 0.003 0.521
26 O 3 6.000 2.740 2.731 0.009 0.529
27 O 3 6.000 2.742 2.739 0.004 0.519
28 O 3 6.000 2.739 2.738 0.001 0.523
29 O 3 6.000 2.742 2.738 0.004 0.521
30 O 3 6.000 2.736 2.744 -0.008 0.520
31 Fe 1 16.000 10.435 6.340 4.095 -0.775
32 Fe 1 16.000 10.438 6.346 4.092 -0.784
33 Fe 1 16.000 10.437 6.346 4.090 -0.783
34 Fe 2 16.000 6.348 10.437 -4.090 -0.785
35 Fe 2 16.000 6.340 10.437 -4.097 -0.777
36 Fe 2 16.000 6.345 10.439 -4.094 -0.784
37 Fe 1 16.000 10.442 6.350 4.091 -0.792
38 Fe 1 16.000 10.437 6.342 4.095 -0.779
39 Fe 1 16.000 10.429 6.331 4.098 -0.760
40 Fe 2 16.000 6.339 10.432 -4.093 -0.771
41 Fe 2 16.000 6.342 10.437 -4.096 -0.779
42 Fe 2 16.000 6.320 10.415 -4.095 -0.736
43 O 3 6.000 2.734 2.736 -0.001 0.530
44 O 3 6.000 2.736 2.739 -0.003 0.524
45 O 3 6.000 2.713 2.754 -0.041 0.533
46 O 3 6.000 2.743 2.738 0.005 0.519
47 O 3 6.000 2.743 2.737 0.006 0.519
48 O 3 6.000 2.749 2.733 0.016 0.518
49 O 3 6.000 2.741 2.733 0.007 0.526
50 O 3 6.000 2.738 2.744 -0.006 0.518
51 O 3 6.000 2.749 2.734 0.015 0.516
52 O 3 6.000 2.739 2.741 -0.002 0.519
53 O 3 6.000 2.742 2.743 -0.001 0.515
54 O 3 6.000 2.713 2.755 -0.042 0.531
55 O 3 6.000 2.746 2.737 0.008 0.517
56 O 3 6.000 2.738 2.738 0.000 0.524
57 O 3 6.000 2.733 2.746 -0.013 0.522
58 O 3 6.000 2.754 2.741 0.012 0.505
59 O 3 6.000 2.741 2.740 0.002 0.519
60 O 3 6.000 2.740 2.744 -0.004 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.439 6.347 4.092 -0.786
63 Fe 1 16.000 10.428 6.331 4.097 -0.759
64 Fe 2 16.000 6.348 10.440 -4.093 -0.788
65 Fe 2 16.000 6.341 10.436 -4.095 -0.777
66 Fe 2 16.000 6.345 10.436 -4.091 -0.781
67 Fe 1 16.000 10.442 6.350 4.092 -0.791
68 Fe 1 16.000 10.435 6.340 4.095 -0.776
69 Fe 1 16.000 10.439 6.348 4.092 -0.787
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.350 10.438 -4.088 -0.789
72 Fe 2 16.000 6.345 10.437 -4.092 -0.781
73 O 3 6.000 2.744 2.739 0.004 0.517
74 O 3 6.000 2.738 2.737 0.001 0.524
75 O 3 6.000 2.744 2.740 0.004 0.516
76 O 3 6.000 2.740 2.734 0.005 0.526
77 O 3 6.000 2.737 2.740 -0.003 0.522
78 O 3 6.000 2.740 2.737 0.003 0.522
79 O 3 6.000 2.742 2.740 0.002 0.518
80 O 3 6.000 2.738 2.741 -0.003 0.521
81 O 3 6.000 2.739 2.746 -0.007 0.515
82 O 3 6.000 2.739 2.735 0.005 0.526
83 O 3 6.000 2.738 2.736 0.002 0.525
84 O 3 6.000 2.744 2.738 0.005 0.518
85 O 3 6.000 2.740 2.734 0.006 0.526
86 O 3 6.000 2.741 2.739 0.002 0.520
87 O 3 6.000 2.741 2.734 0.007 0.524
88 O 3 6.000 2.742 2.738 0.004 0.520
89 O 3 6.000 2.734 2.733 0.001 0.533
90 O 3 6.000 2.750 2.735 0.014 0.515
91 Fe 1 16.000 10.443 6.421 4.022 -0.863
92 Fe 1 16.000 10.443 6.352 4.091 -0.795
93 Fe 1 16.000 10.439 6.346 4.093 -0.784
94 Fe 2 16.000 6.349 10.440 -4.091 -0.788
95 Fe 2 16.000 6.336 10.429 -4.093 -0.764
96 Fe 2 16.000 6.321 10.415 -4.094 -0.736
97 Fe 1 16.000 10.436 6.345 4.092 -0.781
98 Fe 1 16.000 10.443 6.343 4.100 -0.786
99 Fe 1 16.000 10.435 6.341 4.094 -0.777
100 Fe 2 16.000 6.337 10.430 -4.092 -0.767
101 Fe 2 16.000 6.345 10.438 -4.093 -0.783
102 Fe 2 16.000 6.345 10.439 -4.094 -0.784
103 O 3 6.000 2.742 2.736 0.006 0.523
104 O 3 6.000 2.746 2.735 0.010 0.519
105 O 3 6.000 2.740 2.743 -0.003 0.517
106 O 3 6.000 2.740 2.733 0.007 0.528
107 O 3 6.000 2.752 2.736 0.016 0.513
108 O 3 6.000 2.734 2.746 -0.012 0.520
109 O 3 6.000 2.736 2.735 0.001 0.529
110 O 3 6.000 2.731 2.739 -0.008 0.530
111 O 3 6.000 2.739 2.746 -0.007 0.516
112 O 3 6.000 2.754 2.742 0.012 0.505
113 O 3 6.000 2.741 2.733 0.008 0.527
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.727 2.745 -0.018 0.527
116 O 3 6.000 2.741 2.741 0.000 0.518
117 O 3 6.000 2.750 2.734 0.017 0.516
118 O 3 6.000 2.735 2.742 -0.007 0.523
119 O 3 6.000 2.740 2.739 0.002 0.521
120 O 3 6.000 2.745 2.737 0.008 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.973336753103467
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.01198196 -7081.9630464876 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01150817 -7081.9353842331 2.77E-02
3 Broy./Diag. 0.50E+00 6.1 0.00620049 -7082.0633831729 -1.28E-01
4 Broy./Diag. 0.50E+00 6.1 0.00268486 -7081.9262274464 1.37E-01
5 Broy./Diag. 0.50E+00 6.2 0.00123214 -7081.9785612019 -5.23E-02
6 Broy./Diag. 0.50E+00 6.2 0.00059507 -7081.9740717024 4.49E-03
7 Broy./Diag. 0.50E+00 6.2 0.00029288 -7081.9518591459 2.22E-02
8 Broy./Diag. 0.50E+00 6.2 0.00020262 -7081.9723914787 -2.05E-02
9 Broy./Diag. 0.50E+00 6.2 0.00008657 -7081.9652198770 7.17E-03
10 Broy./Diag. 0.50E+00 6.4 0.00004739 -7081.9657661048 -5.46E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001938 -7081.9669476479 -1.18E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002309 -7081.9653823443 1.57E-03
13 Broy./Diag. 0.50E+00 6.3 0.00000375 -7081.9657356824 -3.53E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9214122799 0.0785877201
Core density on regular grids: 1199.9978077113 -0.0021922887
Total charge density on r-space grids: 0.0763954314
Total charge density g-space grids: 0.0763954314
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.41645645806557
Hartree energy: 2880.43247395654635
Exchange-correlation energy: -891.99147151079819
DFT+U energy: 3.89944005919870
Total energy: -7081.96573568240728
outer SCF iter = 1 RMS gradient = 0.38E-05 energy = -7081.9657356824
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9657356824
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933727618390
Deviation from target : -1.397E-02
Strength of constraint : 0.011862148089
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00141935 -7081.9658012571 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00079735 -7081.9477645551 1.80E-02
3 Broy./Diag. 0.50E+00 6.3 0.00029830 -7081.9611329916 -1.34E-02
4 Broy./Diag. 0.50E+00 6.3 0.00011766 -7081.9668674372 -5.73E-03
5 Broy./Diag. 0.50E+00 6.4 0.00005133 -7081.9678535311 -9.86E-04
6 Broy./Diag. 0.50E+00 6.3 0.00006835 -7081.9685590113 -7.05E-04
7 Broy./Diag. 0.50E+00 6.3 0.00004641 -7081.9697013493 -1.14E-03
8 Broy./Diag. 0.50E+00 6.3 0.00007446 -7081.9707772461 -1.08E-03
9 Broy./Diag. 0.50E+00 6.4 0.00004742 -7081.9721087555 -1.33E-03
10 Broy./Diag. 0.50E+00 6.3 0.00004012 -7081.9727464794 -6.38E-04
11 Broy./Diag. 0.50E+00 6.3 0.00005544 -7081.9734284281 -6.82E-04
12 Broy./Diag. 0.50E+00 6.3 0.00002182 -7081.9751843357 -1.76E-03
13 Broy./Diag. 0.50E+00 6.3 0.00001017 -7081.9758915378 -7.07E-04
14 Broy./Diag. 0.50E+00 6.4 0.00002484 -7081.9764906703 -5.99E-04
15 Broy./Diag. 0.50E+00 6.3 0.00003606 -7081.9764669336 2.37E-05
16 Broy./Diag. 0.50E+00 6.3 0.00005281 -7081.9756561068 8.11E-04
17 Broy./Diag. 0.50E+00 6.3 0.00007816 -7081.9748476672 8.08E-04
18 Broy./Diag. 0.50E+00 6.3 0.00013496 -7081.9729920146 1.86E-03
19 Broy./Diag. 0.50E+00 6.4 0.00015899 -7081.9698655639 3.13E-03
20 Broy./Diag. 0.50E+00 6.3 0.00005105 -7081.9661514954 3.71E-03
21 Broy./Diag. 0.50E+00 6.3 0.00000889 -7081.9658386730 3.13E-04
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -1199.9214127755 0.0785872245
Core density on regular grids: 1199.9978077113 -0.0021922887
Total charge density on r-space grids: 0.0763949358
Total charge density g-space grids: 0.0763949358
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.41483457311006
Hartree energy: 2880.43568401996527
Exchange-correlation energy: -891.99284591456353
DFT+U energy: 3.89893690804059
Total energy: -7081.96583867302252
outer SCF iter = 1 RMS gradient = 0.89E-05 energy = -7081.9658386730
outer SCF loop converged in 1 iterations or 21 steps
CDFT SCF iter = 2 RMS gradient = 0.21E-02 energy = -7081.9658386730
CDFT SCF loop converged in 2 iterations or 145 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.949822416557
Deviation from target : 2.122E-03
Strength of constraint : 0.009726358821
------------------------------------------------------------------------
Integrated absolute spin density : 203.5995642807
Ideal and single determinant S**2 : 0.000000 112.403686
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.777
2 Fe 1 16.000 10.437 6.345 4.092 -0.782
3 Fe 1 16.000 10.438 6.343 4.095 -0.781
4 Fe 2 16.000 6.339 10.436 -4.097 -0.775
5 Fe 2 16.000 6.342 10.437 -4.095 -0.779
6 Fe 2 16.000 6.346 10.439 -4.092 -0.785
7 Fe 1 16.000 10.436 6.343 4.093 -0.779
8 Fe 1 16.000 10.440 6.345 4.095 -0.785
9 Fe 1 16.000 10.437 6.345 4.093 -0.782
10 Fe 2 16.000 6.339 10.435 -4.095 -0.774
11 Fe 2 16.000 6.350 10.442 -4.092 -0.792
12 Fe 2 16.000 6.346 10.438 -4.092 -0.784
13 O 3 6.000 2.738 2.739 -0.001 0.523
14 O 3 6.000 2.737 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.739 0.002 0.519
16 O 3 6.000 2.734 2.746 -0.012 0.519
17 O 3 6.000 2.737 2.741 -0.004 0.522
18 O 3 6.000 2.741 2.736 0.005 0.523
19 O 3 6.000 2.741 2.738 0.003 0.522
20 O 3 6.000 2.738 2.739 -0.001 0.523
21 O 3 6.000 2.745 2.734 0.011 0.521
22 O 3 6.000 2.738 2.736 0.003 0.526
23 O 3 6.000 2.739 2.735 0.004 0.527
24 O 3 6.000 2.742 2.738 0.004 0.520
25 O 3 6.000 2.741 2.739 0.002 0.521
26 O 3 6.000 2.741 2.731 0.009 0.528
27 O 3 6.000 2.742 2.739 0.004 0.519
28 O 3 6.000 2.739 2.738 0.001 0.522
29 O 3 6.000 2.742 2.738 0.004 0.521
30 O 3 6.000 2.737 2.744 -0.007 0.519
31 Fe 1 16.000 10.435 6.340 4.095 -0.775
32 Fe 1 16.000 10.438 6.346 4.092 -0.783
33 Fe 1 16.000 10.437 6.346 4.091 -0.783
34 Fe 2 16.000 6.348 10.438 -4.090 -0.786
35 Fe 2 16.000 6.341 10.437 -4.096 -0.778
36 Fe 2 16.000 6.345 10.439 -4.094 -0.783
37 Fe 1 16.000 10.441 6.349 4.092 -0.790
38 Fe 1 16.000 10.437 6.342 4.094 -0.779
39 Fe 1 16.000 10.429 6.332 4.097 -0.761
40 Fe 2 16.000 6.340 10.432 -4.093 -0.772
41 Fe 2 16.000 6.342 10.438 -4.095 -0.780
42 Fe 2 16.000 6.322 10.417 -4.095 -0.740
43 O 3 6.000 2.735 2.736 -0.001 0.529
44 O 3 6.000 2.737 2.739 -0.002 0.525
45 O 3 6.000 2.716 2.753 -0.037 0.531
46 O 3 6.000 2.743 2.738 0.005 0.519
47 O 3 6.000 2.743 2.737 0.006 0.520
48 O 3 6.000 2.748 2.733 0.014 0.519
49 O 3 6.000 2.740 2.734 0.006 0.526
50 O 3 6.000 2.738 2.744 -0.006 0.519
51 O 3 6.000 2.749 2.735 0.015 0.516
52 O 3 6.000 2.739 2.741 -0.002 0.520
53 O 3 6.000 2.742 2.743 -0.000 0.515
54 O 3 6.000 2.716 2.755 -0.039 0.529
55 O 3 6.000 2.745 2.737 0.008 0.517
56 O 3 6.000 2.738 2.738 -0.000 0.524
57 O 3 6.000 2.733 2.746 -0.013 0.522
58 O 3 6.000 2.752 2.741 0.011 0.507
59 O 3 6.000 2.741 2.739 0.001 0.520
60 O 3 6.000 2.740 2.743 -0.004 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.439 6.346 4.092 -0.785
63 Fe 1 16.000 10.428 6.332 4.097 -0.760
64 Fe 2 16.000 6.348 10.440 -4.093 -0.788
65 Fe 2 16.000 6.341 10.436 -4.095 -0.778
66 Fe 2 16.000 6.344 10.436 -4.092 -0.780
67 Fe 1 16.000 10.441 6.349 4.092 -0.790
68 Fe 1 16.000 10.436 6.341 4.095 -0.776
69 Fe 1 16.000 10.439 6.348 4.092 -0.787
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.350 10.439 -4.089 -0.789
72 Fe 2 16.000 6.344 10.437 -4.092 -0.781
73 O 3 6.000 2.744 2.740 0.004 0.517
74 O 3 6.000 2.738 2.737 0.000 0.525
75 O 3 6.000 2.744 2.741 0.003 0.515
76 O 3 6.000 2.739 2.735 0.005 0.526
77 O 3 6.000 2.738 2.740 -0.002 0.522
78 O 3 6.000 2.741 2.737 0.003 0.522
79 O 3 6.000 2.742 2.740 0.002 0.518
80 O 3 6.000 2.738 2.741 -0.003 0.521
81 O 3 6.000 2.739 2.746 -0.006 0.515
82 O 3 6.000 2.739 2.735 0.004 0.527
83 O 3 6.000 2.739 2.736 0.002 0.525
84 O 3 6.000 2.743 2.739 0.005 0.518
85 O 3 6.000 2.740 2.734 0.006 0.526
86 O 3 6.000 2.740 2.739 0.001 0.521
87 O 3 6.000 2.741 2.734 0.007 0.524
88 O 3 6.000 2.742 2.738 0.004 0.520
89 O 3 6.000 2.734 2.735 -0.001 0.531
90 O 3 6.000 2.749 2.735 0.014 0.516
91 Fe 1 16.000 10.441 6.415 4.025 -0.856
92 Fe 1 16.000 10.442 6.350 4.091 -0.792
93 Fe 1 16.000 10.439 6.345 4.093 -0.784
94 Fe 2 16.000 6.348 10.439 -4.091 -0.788
95 Fe 2 16.000 6.337 10.430 -4.093 -0.766
96 Fe 2 16.000 6.323 10.417 -4.095 -0.740
97 Fe 1 16.000 10.436 6.345 4.092 -0.781
98 Fe 1 16.000 10.442 6.343 4.099 -0.785
99 Fe 1 16.000 10.435 6.341 4.094 -0.777
100 Fe 2 16.000 6.338 10.430 -4.092 -0.768
101 Fe 2 16.000 6.345 10.438 -4.093 -0.783
102 Fe 2 16.000 6.344 10.439 -4.094 -0.783
103 O 3 6.000 2.742 2.736 0.006 0.523
104 O 3 6.000 2.745 2.736 0.009 0.520
105 O 3 6.000 2.740 2.743 -0.003 0.517
106 O 3 6.000 2.740 2.733 0.006 0.527
107 O 3 6.000 2.750 2.736 0.014 0.513
108 O 3 6.000 2.734 2.746 -0.012 0.520
109 O 3 6.000 2.736 2.735 0.001 0.528
110 O 3 6.000 2.732 2.740 -0.008 0.528
111 O 3 6.000 2.738 2.745 -0.007 0.517
112 O 3 6.000 2.752 2.741 0.011 0.507
113 O 3 6.000 2.741 2.733 0.007 0.526
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.729 2.744 -0.015 0.526
116 O 3 6.000 2.741 2.741 0.000 0.518
117 O 3 6.000 2.748 2.734 0.014 0.518
118 O 3 6.000 2.735 2.742 -0.007 0.523
119 O 3 6.000 2.740 2.739 0.002 0.521
120 O 3 6.000 2.745 2.737 0.008 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.974459146784284
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.029909 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -3.861446 DX (ACCEPTED )= -0.250000 ***
*******************************************************************************
-------- Informations at step = 2 ------------
Optimization Method = CG
Total Energy = -7081.9744591468
Real energy change = -0.0086758851
Decrease in energy = YES
Used time = 1213.965
Convergence check :
Max. step size = 0.0689634100
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0131761569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0082504967
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0015763408
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1895
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.01538454 -7081.9432539984 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01517568 -7081.9411802183 2.07E-03
3 Broy./Diag. 0.50E+00 6.1 0.00806892 -7082.0838125300 -1.43E-01
4 Broy./Diag. 0.50E+00 6.1 0.00232253 -7081.9410517714 1.43E-01
5 Broy./Diag. 0.50E+00 6.1 0.00092467 -7081.9497960333 -8.74E-03
6 Broy./Diag. 0.50E+00 6.1 0.00061259 -7081.9569433147 -7.15E-03
7 Broy./Diag. 0.50E+00 6.2 0.00041262 -7081.9444109942 1.25E-02
8 Broy./Diag. 0.50E+00 6.3 0.00018850 -7081.9536783489 -9.27E-03
9 Broy./Diag. 0.50E+00 6.3 0.00011563 -7081.9517301924 1.95E-03
10 Broy./Diag. 0.50E+00 6.3 0.00003215 -7081.9497103125 2.02E-03
11 Broy./Diag. 0.50E+00 6.3 0.00003657 -7081.9512557624 -1.55E-03
12 Broy./Diag. 0.50E+00 6.3 0.00001178 -7081.9508706783 3.85E-04
13 Broy./Diag. 0.50E+00 6.4 0.00000545 -7081.9508000581 7.06E-05
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9215537665 0.0784462335
Core density on regular grids: 1199.9978075066 -0.0021924934
Total charge density on r-space grids: 0.0762537401
Total charge density g-space grids: 0.0762537401
Overlap energy of the core charge distribution: 0.00000000000016
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.50471697951616
Hartree energy: 2880.37509100899479
Exchange-correlation energy: -892.00756716350998
DFT+U energy: 3.89955248642303
Total energy: -7081.95080005810360
outer SCF iter = 1 RMS gradient = 0.55E-05 energy = -7081.9508000581
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-01 energy = -7081.9508000581
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.934420035723
Deviation from target : -1.328E-02
Strength of constraint : 0.009372507683
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00014263 -7081.9507681416 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00009182 -7081.9497889275 9.79E-04
3 Broy./Diag. 0.50E+00 6.3 0.00001765 -7081.9508509494 -1.06E-03
4 Broy./Diag. 0.50E+00 6.3 0.00001521 -7081.9509171954 -6.62E-05
5 Broy./Diag. 0.50E+00 6.4 0.00000523 -7081.9510760898 -1.59E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9215539581 0.0784460419
Core density on regular grids: 1199.9978075066 -0.0021924934
Total charge density on r-space grids: 0.0762535485
Total charge density g-space grids: 0.0762535485
Overlap energy of the core charge distribution: 0.00000000000016
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.50376046172642
Hartree energy: 2880.37628167306684
Exchange-correlation energy: -892.00790282739911
DFT+U energy: 3.89931733431945
Total energy: -7081.95107608975104
outer SCF iter = 1 RMS gradient = 0.52E-05 energy = -7081.9510760898
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 2 RMS gradient = 0.76E-02 energy = -7081.9510760898
CDFT SCF loop converged in 2 iterations or 151 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940148667224
Deviation from target : -7.551E-03
Strength of constraint : 0.008452614318
------------------------------------------------------------------------
Integrated absolute spin density : 203.6388475586
Ideal and single determinant S**2 : 0.000000 112.390400
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.434 6.339 4.095 -0.772
2 Fe 1 16.000 10.439 6.348 4.091 -0.786
3 Fe 1 16.000 10.440 6.344 4.096 -0.784
4 Fe 2 16.000 6.337 10.435 -4.098 -0.771
5 Fe 2 16.000 6.339 10.436 -4.097 -0.774
6 Fe 2 16.000 6.349 10.439 -4.091 -0.788
7 Fe 1 16.000 10.438 6.346 4.092 -0.784
8 Fe 1 16.000 10.437 6.342 4.095 -0.779
9 Fe 1 16.000 10.439 6.350 4.089 -0.789
10 Fe 2 16.000 6.334 10.431 -4.097 -0.765
11 Fe 2 16.000 6.355 10.446 -4.090 -0.801
12 Fe 2 16.000 6.352 10.440 -4.089 -0.792
13 O 3 6.000 2.734 2.739 -0.006 0.527
14 O 3 6.000 2.737 2.741 -0.003 0.522
15 O 3 6.000 2.739 2.739 -0.000 0.522
16 O 3 6.000 2.736 2.748 -0.013 0.516
17 O 3 6.000 2.736 2.743 -0.008 0.521
18 O 3 6.000 2.744 2.734 0.009 0.522
19 O 3 6.000 2.746 2.738 0.008 0.516
20 O 3 6.000 2.736 2.736 -0.000 0.527
21 O 3 6.000 2.748 2.729 0.018 0.523
22 O 3 6.000 2.734 2.736 -0.001 0.530
23 O 3 6.000 2.739 2.738 0.001 0.522
24 O 3 6.000 2.739 2.739 -0.000 0.522
25 O 3 6.000 2.744 2.738 0.006 0.519
26 O 3 6.000 2.737 2.726 0.011 0.538
27 O 3 6.000 2.742 2.739 0.003 0.520
28 O 3 6.000 2.738 2.736 0.002 0.525
29 O 3 6.000 2.742 2.737 0.005 0.522
30 O 3 6.000 2.736 2.744 -0.009 0.520
31 Fe 1 16.000 10.433 6.338 4.095 -0.771
32 Fe 1 16.000 10.441 6.351 4.090 -0.793
33 Fe 1 16.000 10.434 6.346 4.088 -0.781
34 Fe 2 16.000 6.348 10.435 -4.088 -0.783
35 Fe 2 16.000 6.338 10.437 -4.099 -0.775
36 Fe 2 16.000 6.349 10.442 -4.092 -0.791
37 Fe 1 16.000 10.449 6.362 4.087 -0.812
38 Fe 1 16.000 10.434 6.338 4.096 -0.772
39 Fe 1 16.000 10.426 6.327 4.100 -0.753
40 Fe 2 16.000 6.334 10.427 -4.092 -0.761
41 Fe 2 16.000 6.339 10.436 -4.097 -0.775
42 Fe 2 16.000 6.306 10.396 -4.090 -0.702
43 O 3 6.000 2.728 2.732 -0.004 0.539
44 O 3 6.000 2.732 2.745 -0.013 0.523
45 O 3 6.000 2.690 2.761 -0.071 0.549
46 O 3 6.000 2.742 2.737 0.004 0.521
47 O 3 6.000 2.745 2.740 0.006 0.515
48 O 3 6.000 2.761 2.730 0.031 0.510
49 O 3 6.000 2.744 2.728 0.016 0.528
50 O 3 6.000 2.737 2.747 -0.010 0.516
51 O 3 6.000 2.752 2.733 0.020 0.515
52 O 3 6.000 2.739 2.744 -0.005 0.517
53 O 3 6.000 2.738 2.748 -0.009 0.514
54 O 3 6.000 2.691 2.758 -0.067 0.551
55 O 3 6.000 2.746 2.737 0.009 0.516
56 O 3 6.000 2.739 2.735 0.004 0.526
57 O 3 6.000 2.732 2.748 -0.016 0.521
58 O 3 6.000 2.764 2.749 0.015 0.487
59 O 3 6.000 2.746 2.742 0.004 0.513
60 O 3 6.000 2.740 2.746 -0.006 0.514
61 Fe 1 16.000 10.436 6.342 4.094 -0.777
62 Fe 1 16.000 10.443 6.352 4.091 -0.795
63 Fe 1 16.000 10.424 6.325 4.099 -0.749
64 Fe 2 16.000 6.350 10.442 -4.092 -0.792
65 Fe 2 16.000 6.337 10.433 -4.096 -0.770
66 Fe 2 16.000 6.351 10.440 -4.089 -0.790
67 Fe 1 16.000 10.445 6.354 4.091 -0.799
68 Fe 1 16.000 10.435 6.339 4.096 -0.774
69 Fe 1 16.000 10.440 6.350 4.090 -0.791
70 Fe 2 16.000 6.341 10.436 -4.095 -0.777
71 Fe 2 16.000 6.352 10.437 -4.084 -0.789
72 Fe 2 16.000 6.346 10.437 -4.091 -0.783
73 O 3 6.000 2.746 2.739 0.007 0.514
74 O 3 6.000 2.742 2.737 0.005 0.522
75 O 3 6.000 2.746 2.735 0.012 0.519
76 O 3 6.000 2.740 2.732 0.008 0.528
77 O 3 6.000 2.734 2.740 -0.007 0.526
78 O 3 6.000 2.740 2.736 0.004 0.525
79 O 3 6.000 2.740 2.743 -0.002 0.517
80 O 3 6.000 2.735 2.741 -0.006 0.523
81 O 3 6.000 2.739 2.748 -0.009 0.512
82 O 3 6.000 2.742 2.733 0.009 0.525
83 O 3 6.000 2.735 2.737 -0.002 0.528
84 O 3 6.000 2.746 2.736 0.010 0.518
85 O 3 6.000 2.740 2.728 0.012 0.531
86 O 3 6.000 2.745 2.736 0.008 0.519
87 O 3 6.000 2.743 2.734 0.010 0.523
88 O 3 6.000 2.745 2.736 0.008 0.519
89 O 3 6.000 2.732 2.722 0.009 0.546
90 O 3 6.000 2.754 2.736 0.018 0.510
91 Fe 1 16.000 10.471 6.446 4.025 -0.917
92 Fe 1 16.000 10.451 6.366 4.085 -0.816
93 Fe 1 16.000 10.441 6.350 4.091 -0.791
94 Fe 2 16.000 6.352 10.441 -4.088 -0.793
95 Fe 2 16.000 6.328 10.419 -4.091 -0.747
96 Fe 2 16.000 6.306 10.396 -4.090 -0.702
97 Fe 1 16.000 10.437 6.347 4.091 -0.784
98 Fe 1 16.000 10.447 6.343 4.104 -0.790
99 Fe 1 16.000 10.435 6.340 4.095 -0.776
100 Fe 2 16.000 6.333 10.426 -4.093 -0.759
101 Fe 2 16.000 6.341 10.435 -4.094 -0.776
102 Fe 2 16.000 6.349 10.442 -4.093 -0.790
103 O 3 6.000 2.742 2.736 0.006 0.522
104 O 3 6.000 2.751 2.736 0.015 0.513
105 O 3 6.000 2.735 2.741 -0.006 0.523
106 O 3 6.000 2.740 2.728 0.013 0.532
107 O 3 6.000 2.760 2.733 0.027 0.507
108 O 3 6.000 2.734 2.747 -0.013 0.519
109 O 3 6.000 2.734 2.732 0.002 0.534
110 O 3 6.000 2.721 2.740 -0.019 0.539
111 O 3 6.000 2.739 2.750 -0.011 0.510
112 O 3 6.000 2.762 2.752 0.010 0.486
113 O 3 6.000 2.742 2.727 0.014 0.531
114 O 3 6.000 2.735 2.741 -0.006 0.525
115 O 3 6.000 2.711 2.754 -0.043 0.535
116 O 3 6.000 2.744 2.743 0.002 0.513
117 O 3 6.000 2.765 2.732 0.033 0.503
118 O 3 6.000 2.734 2.742 -0.008 0.524
119 O 3 6.000 2.739 2.739 -0.001 0.522
120 O 3 6.000 2.747 2.736 0.011 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.959497747585374
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.04325806 -7081.9160545261 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.06689327 -7082.3936173460 -4.78E-01
3 Broy./Diag. 0.50E+00 6.1 0.03724256 -7081.1184744982 1.28E+00
4 Broy./Diag. 0.50E+00 6.2 0.00865288 -7082.1018769249 -9.83E-01
5 Broy./Diag. 0.50E+00 6.1 0.00331186 -7082.0106197396 9.13E-02
6 Broy./Diag. 0.50E+00 6.1 0.00121226 -7081.8837265690 1.27E-01
7 Broy./Diag. 0.50E+00 6.2 0.00113026 -7081.9797137809 -9.60E-02
8 Broy./Diag. 0.50E+00 6.2 0.00060086 -7081.9455628536 3.42E-02
9 Broy./Diag. 0.50E+00 6.3 0.00034496 -7081.9593715633 -1.38E-02
10 Broy./Diag. 0.50E+00 6.3 0.00019135 -7081.9609370969 -1.57E-03
11 Broy./Diag. 0.50E+00 6.3 0.00010441 -7081.9543031684 6.63E-03
12 Broy./Diag. 0.50E+00 6.3 0.00008496 -7081.9568209656 -2.52E-03
13 Broy./Diag. 0.50E+00 6.3 0.00005762 -7081.9566338749 1.87E-04
14 Broy./Diag. 0.50E+00 6.4 0.00001749 -7081.9565595223 7.44E-05
15 Broy./Diag. 0.50E+00 6.4 0.00002046 -7081.9568805060 -3.21E-04
16 Broy./Diag. 0.50E+00 6.3 0.00000684 -7081.9567123899 1.68E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -1199.9214646484 0.0785353516
Core density on regular grids: 1199.9978063511 -0.0021936489
Total charge density on r-space grids: 0.0763417027
Total charge density g-space grids: 0.0763417027
Overlap energy of the core charge distribution: 0.00000000000016
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.46880365170546
Hartree energy: 2880.40129844674402
Exchange-correlation energy: -892.00297068666782
DFT+U energy: 3.89857704518078
Total energy: -7081.95671238992691
outer SCF iter = 1 RMS gradient = 0.68E-05 energy = -7081.9567123899
outer SCF loop converged in 1 iterations or 16 steps
CDFT SCF iter = 1 RMS gradient = 0.67E-02 energy = -7081.9567123899
CDFT SCF loop converged in 1 iterations or 16 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954394099791
Deviation from target : 6.694E-03
Strength of constraint : 0.007178869815
------------------------------------------------------------------------
Integrated absolute spin density : 203.6410061253
Ideal and single determinant S**2 : 0.000000 112.402605
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.434 6.339 4.095 -0.773
2 Fe 1 16.000 10.438 6.347 4.091 -0.785
3 Fe 1 16.000 10.439 6.343 4.096 -0.782
4 Fe 2 16.000 6.337 10.435 -4.098 -0.772
5 Fe 2 16.000 6.339 10.436 -4.097 -0.775
6 Fe 2 16.000 6.348 10.440 -4.091 -0.788
7 Fe 1 16.000 10.437 6.345 4.092 -0.783
8 Fe 1 16.000 10.438 6.343 4.095 -0.781
9 Fe 1 16.000 10.439 6.348 4.090 -0.787
10 Fe 2 16.000 6.335 10.432 -4.097 -0.767
11 Fe 2 16.000 6.354 10.445 -4.091 -0.799
12 Fe 2 16.000 6.350 10.440 -4.090 -0.790
13 O 3 6.000 2.735 2.739 -0.004 0.526
14 O 3 6.000 2.738 2.741 -0.003 0.522
15 O 3 6.000 2.739 2.739 0.001 0.522
16 O 3 6.000 2.735 2.748 -0.013 0.517
17 O 3 6.000 2.736 2.742 -0.007 0.522
18 O 3 6.000 2.743 2.734 0.009 0.523
19 O 3 6.000 2.744 2.738 0.006 0.517
20 O 3 6.000 2.737 2.737 0.000 0.526
21 O 3 6.000 2.747 2.730 0.017 0.523
22 O 3 6.000 2.736 2.736 0.000 0.529
23 O 3 6.000 2.738 2.738 0.001 0.524
24 O 3 6.000 2.740 2.739 0.001 0.522
25 O 3 6.000 2.743 2.738 0.005 0.520
26 O 3 6.000 2.738 2.726 0.012 0.536
27 O 3 6.000 2.742 2.738 0.003 0.520
28 O 3 6.000 2.738 2.737 0.001 0.524
29 O 3 6.000 2.742 2.737 0.005 0.521
30 O 3 6.000 2.736 2.745 -0.009 0.519
31 Fe 1 16.000 10.433 6.338 4.095 -0.772
32 Fe 1 16.000 10.441 6.350 4.091 -0.791
33 Fe 1 16.000 10.436 6.347 4.089 -0.782
34 Fe 2 16.000 6.348 10.436 -4.088 -0.784
35 Fe 2 16.000 6.338 10.437 -4.099 -0.774
36 Fe 2 16.000 6.348 10.441 -4.093 -0.790
37 Fe 1 16.000 10.448 6.359 4.088 -0.807
38 Fe 1 16.000 10.434 6.339 4.095 -0.773
39 Fe 1 16.000 10.426 6.327 4.099 -0.754
40 Fe 2 16.000 6.335 10.428 -4.093 -0.763
41 Fe 2 16.000 6.340 10.437 -4.097 -0.776
42 Fe 2 16.000 6.312 10.405 -4.093 -0.717
43 O 3 6.000 2.730 2.733 -0.004 0.537
44 O 3 6.000 2.734 2.743 -0.009 0.524
45 O 3 6.000 2.698 2.762 -0.064 0.540
46 O 3 6.000 2.743 2.737 0.006 0.520
47 O 3 6.000 2.745 2.739 0.005 0.516
48 O 3 6.000 2.757 2.730 0.027 0.512
49 O 3 6.000 2.742 2.729 0.013 0.529
50 O 3 6.000 2.737 2.747 -0.010 0.516
51 O 3 6.000 2.752 2.733 0.020 0.515
52 O 3 6.000 2.739 2.743 -0.005 0.518
53 O 3 6.000 2.740 2.746 -0.006 0.513
54 O 3 6.000 2.699 2.760 -0.061 0.541
55 O 3 6.000 2.746 2.737 0.009 0.517
56 O 3 6.000 2.739 2.736 0.003 0.525
57 O 3 6.000 2.733 2.747 -0.015 0.520
58 O 3 6.000 2.759 2.748 0.011 0.494
59 O 3 6.000 2.745 2.740 0.004 0.515
60 O 3 6.000 2.740 2.745 -0.005 0.515
61 Fe 1 16.000 10.436 6.343 4.094 -0.779
62 Fe 1 16.000 10.442 6.351 4.091 -0.792
63 Fe 1 16.000 10.424 6.326 4.099 -0.750
64 Fe 2 16.000 6.349 10.442 -4.093 -0.791
65 Fe 2 16.000 6.338 10.434 -4.096 -0.772
66 Fe 2 16.000 6.349 10.439 -4.090 -0.787
67 Fe 1 16.000 10.444 6.353 4.091 -0.797
68 Fe 1 16.000 10.435 6.339 4.095 -0.774
69 Fe 1 16.000 10.441 6.350 4.090 -0.791
70 Fe 2 16.000 6.342 10.437 -4.095 -0.779
71 Fe 2 16.000 6.352 10.438 -4.086 -0.790
72 Fe 2 16.000 6.346 10.437 -4.091 -0.783
73 O 3 6.000 2.745 2.740 0.005 0.516
74 O 3 6.000 2.740 2.737 0.004 0.523
75 O 3 6.000 2.746 2.736 0.010 0.518
76 O 3 6.000 2.740 2.732 0.008 0.528
77 O 3 6.000 2.735 2.741 -0.005 0.524
78 O 3 6.000 2.740 2.736 0.004 0.524
79 O 3 6.000 2.742 2.742 0.000 0.516
80 O 3 6.000 2.737 2.741 -0.005 0.522
81 O 3 6.000 2.739 2.748 -0.009 0.513
82 O 3 6.000 2.740 2.734 0.007 0.526
83 O 3 6.000 2.736 2.737 -0.001 0.527
84 O 3 6.000 2.745 2.737 0.008 0.518
85 O 3 6.000 2.741 2.730 0.011 0.530
86 O 3 6.000 2.743 2.737 0.006 0.519
87 O 3 6.000 2.743 2.734 0.009 0.523
88 O 3 6.000 2.744 2.736 0.008 0.519
89 O 3 6.000 2.732 2.726 0.006 0.543
90 O 3 6.000 2.753 2.735 0.018 0.512
91 Fe 1 16.000 10.463 6.426 4.037 -0.889
92 Fe 1 16.000 10.449 6.362 4.087 -0.810
93 Fe 1 16.000 10.441 6.349 4.092 -0.790
94 Fe 2 16.000 6.351 10.440 -4.089 -0.792
95 Fe 2 16.000 6.330 10.422 -4.092 -0.752
96 Fe 2 16.000 6.312 10.405 -4.093 -0.717
97 Fe 1 16.000 10.437 6.346 4.091 -0.784
98 Fe 1 16.000 10.444 6.342 4.102 -0.786
99 Fe 1 16.000 10.435 6.340 4.095 -0.775
100 Fe 2 16.000 6.333 10.426 -4.093 -0.759
101 Fe 2 16.000 6.342 10.436 -4.094 -0.778
102 Fe 2 16.000 6.348 10.441 -4.094 -0.789
103 O 3 6.000 2.741 2.736 0.005 0.522
104 O 3 6.000 2.748 2.735 0.013 0.517
105 O 3 6.000 2.737 2.742 -0.005 0.521
106 O 3 6.000 2.740 2.728 0.012 0.532
107 O 3 6.000 2.757 2.735 0.022 0.508
108 O 3 6.000 2.735 2.747 -0.013 0.518
109 O 3 6.000 2.734 2.733 0.001 0.533
110 O 3 6.000 2.724 2.740 -0.016 0.537
111 O 3 6.000 2.739 2.750 -0.011 0.511
112 O 3 6.000 2.757 2.749 0.008 0.494
113 O 3 6.000 2.741 2.729 0.011 0.530
114 O 3 6.000 2.736 2.741 -0.005 0.523
115 O 3 6.000 2.715 2.752 -0.036 0.533
116 O 3 6.000 2.743 2.742 0.000 0.515
117 O 3 6.000 2.761 2.732 0.029 0.507
118 O 3 6.000 2.734 2.742 -0.009 0.524
119 O 3 6.000 2.740 2.739 0.001 0.521
120 O 3 6.000 2.746 2.736 0.010 0.517
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.965427572321460
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.084317 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.770472 DX (ACCEPTED )= 0.250000 ***
*******************************************************************************
-------- Informations at step = 3 ------------
Optimization Method = SD
Total Energy = -7081.9654275723
Real energy change = 0.0090315745
Decrease in energy = NO
Used time = 1828.475
Convergence check :
Max. step size = 0.0670737992
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0131761569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0226218894
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0044439046
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1902
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.02336871 -7081.9481165959 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.02654022 -7082.1976455747 -2.50E-01
3 Broy./Diag. 0.50E+00 6.2 0.01308304 -7081.7352119562 4.62E-01
4 Broy./Diag. 0.50E+00 6.1 0.00451944 -7082.0195284327 -2.84E-01
5 Broy./Diag. 0.50E+00 6.1 0.00156021 -7081.9567710827 6.28E-02
6 Broy./Diag. 0.50E+00 6.1 0.00068013 -7081.9464671541 1.03E-02
7 Broy./Diag. 0.50E+00 6.2 0.00063178 -7081.9789287556 -3.25E-02
8 Broy./Diag. 0.50E+00 6.3 0.00033131 -7081.9562091572 2.27E-02
9 Broy./Diag. 0.50E+00 6.3 0.00018196 -7081.9643073173 -8.10E-03
10 Broy./Diag. 0.50E+00 6.3 0.00008061 -7081.9652648040 -9.57E-04
11 Broy./Diag. 0.50E+00 6.3 0.00005606 -7081.9629016039 2.36E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002923 -7081.9646304056 -1.73E-03
13 Broy./Diag. 0.50E+00 6.4 0.00002164 -7081.9642619750 3.68E-04
14 Broy./Diag. 0.50E+00 6.3 0.00001334 -7081.9643165484 -5.46E-05
15 Broy./Diag. 0.50E+00 6.3 0.00000593 -7081.9644030739 -8.65E-05
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1199.9213929563 0.0786070437
Core density on regular grids: 1199.9978080257 -0.0021919743
Total charge density on r-space grids: 0.0764150694
Total charge density g-space grids: 0.0764150694
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42373899196764
Hartree energy: 2880.43230581287980
Exchange-correlation energy: -891.99599184315537
DFT+U energy: 3.89786977879509
Total energy: -7081.96440307388548
outer SCF iter = 1 RMS gradient = 0.59E-05 energy = -7081.9644030739
outer SCF loop converged in 1 iterations or 15 steps
CDFT SCF iter = 1 RMS gradient = 0.24E-01 energy = -7081.9644030739
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.971931253520
Deviation from target : 2.423E-02
Strength of constraint : 0.005905125312
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00018211 -7081.9641983931 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00019712 -7081.9618337808 2.36E-03
3 Broy./Diag. 0.50E+00 6.4 0.00017237 -7081.9655363953 -3.70E-03
4 Broy./Diag. 0.50E+00 6.3 0.00018515 -7081.9678918630 -2.36E-03
5 Broy./Diag. 0.50E+00 6.3 0.00002117 -7081.9697491587 -1.86E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002626 -7081.9696664477 8.27E-05
7 Broy./Diag. 0.50E+00 6.3 0.00005418 -7081.9697489669 -8.25E-05
8 Broy./Diag. 0.50E+00 6.4 0.00004228 -7081.9689207550 8.28E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000695 -7081.9685623414 3.58E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213920745 0.0786079255
Core density on regular grids: 1199.9978080257 -0.0021919743
Total charge density on r-space grids: 0.0764159512
Total charge density g-space grids: 0.0764159512
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42421459095931
Hartree energy: 2880.42670421020694
Exchange-correlation energy: -891.99559992602576
DFT+U energy: 3.89855970491736
Total energy: -7081.96856234135703
outer SCF iter = 1 RMS gradient = 0.70E-05 energy = -7081.9685623414
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.28E-02 energy = -7081.9685623414
CDFT SCF loop converged in 2 iterations or 128 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950529879252
Deviation from target : 2.830E-03
Strength of constraint : 0.009887893688
------------------------------------------------------------------------
Integrated absolute spin density : 203.6156190609
Ideal and single determinant S**2 : 0.000000 112.405656
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.775
2 Fe 1 16.000 10.437 6.346 4.092 -0.783
3 Fe 1 16.000 10.438 6.342 4.097 -0.780
4 Fe 2 16.000 6.338 10.435 -4.097 -0.773
5 Fe 2 16.000 6.341 10.436 -4.096 -0.777
6 Fe 2 16.000 6.348 10.440 -4.092 -0.788
7 Fe 1 16.000 10.436 6.344 4.093 -0.780
8 Fe 1 16.000 10.439 6.344 4.095 -0.783
9 Fe 1 16.000 10.438 6.345 4.093 -0.784
10 Fe 2 16.000 6.338 10.434 -4.096 -0.772
11 Fe 2 16.000 6.352 10.443 -4.092 -0.795
12 Fe 2 16.000 6.347 10.438 -4.091 -0.786
13 O 3 6.000 2.738 2.738 -0.000 0.524
14 O 3 6.000 2.738 2.740 -0.002 0.522
15 O 3 6.000 2.740 2.737 0.003 0.522
16 O 3 6.000 2.733 2.749 -0.015 0.518
17 O 3 6.000 2.737 2.741 -0.004 0.523
18 O 3 6.000 2.742 2.735 0.007 0.524
19 O 3 6.000 2.742 2.738 0.004 0.520
20 O 3 6.000 2.738 2.738 0.000 0.524
21 O 3 6.000 2.746 2.733 0.013 0.522
22 O 3 6.000 2.739 2.736 0.003 0.525
23 O 3 6.000 2.736 2.737 -0.001 0.527
24 O 3 6.000 2.741 2.737 0.004 0.522
25 O 3 6.000 2.740 2.737 0.003 0.522
26 O 3 6.000 2.740 2.727 0.013 0.532
27 O 3 6.000 2.742 2.738 0.005 0.520
28 O 3 6.000 2.739 2.738 0.001 0.522
29 O 3 6.000 2.742 2.737 0.004 0.521
30 O 3 6.000 2.737 2.746 -0.009 0.517
31 Fe 1 16.000 10.433 6.338 4.095 -0.772
32 Fe 1 16.000 10.439 6.348 4.091 -0.787
33 Fe 1 16.000 10.438 6.348 4.090 -0.785
34 Fe 2 16.000 6.350 10.438 -4.088 -0.788
35 Fe 2 16.000 6.338 10.436 -4.098 -0.774
36 Fe 2 16.000 6.346 10.440 -4.094 -0.787
37 Fe 1 16.000 10.444 6.353 4.091 -0.798
38 Fe 1 16.000 10.434 6.340 4.094 -0.775
39 Fe 1 16.000 10.427 6.328 4.099 -0.754
40 Fe 2 16.000 6.337 10.430 -4.093 -0.768
41 Fe 2 16.000 6.342 10.438 -4.096 -0.780
42 Fe 2 16.000 6.325 10.421 -4.096 -0.746
43 O 3 6.000 2.733 2.735 -0.002 0.532
44 O 3 6.000 2.737 2.739 -0.002 0.524
45 O 3 6.000 2.715 2.762 -0.048 0.523
46 O 3 6.000 2.747 2.737 0.009 0.516
47 O 3 6.000 2.744 2.738 0.005 0.518
48 O 3 6.000 2.749 2.732 0.018 0.519
49 O 3 6.000 2.738 2.732 0.005 0.530
50 O 3 6.000 2.737 2.746 -0.009 0.517
51 O 3 6.000 2.752 2.733 0.019 0.515
52 O 3 6.000 2.738 2.741 -0.003 0.520
53 O 3 6.000 2.744 2.744 0.000 0.512
54 O 3 6.000 2.716 2.764 -0.048 0.521
55 O 3 6.000 2.747 2.736 0.010 0.517
56 O 3 6.000 2.738 2.738 -0.000 0.523
57 O 3 6.000 2.734 2.748 -0.013 0.518
58 O 3 6.000 2.749 2.743 0.007 0.508
59 O 3 6.000 2.743 2.738 0.005 0.519
60 O 3 6.000 2.740 2.744 -0.004 0.516
61 Fe 1 16.000 10.438 6.344 4.094 -0.782
62 Fe 1 16.000 10.439 6.348 4.092 -0.787
63 Fe 1 16.000 10.425 6.327 4.098 -0.753
64 Fe 2 16.000 6.349 10.441 -4.092 -0.790
65 Fe 2 16.000 6.341 10.436 -4.096 -0.777
66 Fe 2 16.000 6.345 10.436 -4.091 -0.782
67 Fe 1 16.000 10.442 6.351 4.091 -0.793
68 Fe 1 16.000 10.435 6.339 4.095 -0.774
69 Fe 1 16.000 10.441 6.350 4.091 -0.791
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.353 10.440 -4.087 -0.793
72 Fe 2 16.000 6.346 10.438 -4.092 -0.783
73 O 3 6.000 2.741 2.741 0.000 0.518
74 O 3 6.000 2.738 2.737 0.001 0.525
75 O 3 6.000 2.745 2.740 0.005 0.515
76 O 3 6.000 2.739 2.733 0.006 0.527
77 O 3 6.000 2.739 2.741 -0.003 0.520
78 O 3 6.000 2.740 2.736 0.004 0.524
79 O 3 6.000 2.746 2.741 0.005 0.514
80 O 3 6.000 2.739 2.741 -0.002 0.520
81 O 3 6.000 2.739 2.747 -0.008 0.513
82 O 3 6.000 2.738 2.735 0.003 0.528
83 O 3 6.000 2.738 2.737 0.000 0.525
84 O 3 6.000 2.744 2.738 0.005 0.518
85 O 3 6.000 2.742 2.732 0.010 0.526
86 O 3 6.000 2.741 2.739 0.002 0.521
87 O 3 6.000 2.741 2.734 0.007 0.524
88 O 3 6.000 2.744 2.736 0.007 0.520
89 O 3 6.000 2.732 2.732 -0.000 0.536
90 O 3 6.000 2.751 2.734 0.018 0.515
91 Fe 1 16.000 10.433 6.408 4.025 -0.841
92 Fe 1 16.000 10.444 6.354 4.090 -0.798
93 Fe 1 16.000 10.441 6.347 4.094 -0.787
94 Fe 2 16.000 6.349 10.439 -4.090 -0.789
95 Fe 2 16.000 6.334 10.427 -4.093 -0.762
96 Fe 2 16.000 6.326 10.422 -4.096 -0.747
97 Fe 1 16.000 10.437 6.346 4.091 -0.782
98 Fe 1 16.000 10.438 6.338 4.100 -0.775
99 Fe 1 16.000 10.435 6.340 4.095 -0.775
100 Fe 2 16.000 6.334 10.427 -4.093 -0.761
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.346 10.441 -4.095 -0.787
103 O 3 6.000 2.739 2.737 0.002 0.524
104 O 3 6.000 2.743 2.732 0.011 0.524
105 O 3 6.000 2.740 2.744 -0.004 0.516
106 O 3 6.000 2.739 2.730 0.009 0.531
107 O 3 6.000 2.751 2.736 0.015 0.513
108 O 3 6.000 2.736 2.748 -0.012 0.516
109 O 3 6.000 2.735 2.735 -0.000 0.530
110 O 3 6.000 2.730 2.737 -0.008 0.533
111 O 3 6.000 2.739 2.748 -0.009 0.514
112 O 3 6.000 2.749 2.740 0.009 0.511
113 O 3 6.000 2.739 2.733 0.006 0.528
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.726 2.743 -0.018 0.531
116 O 3 6.000 2.739 2.742 -0.002 0.519
117 O 3 6.000 2.752 2.732 0.020 0.515
118 O 3 6.000 2.733 2.743 -0.010 0.525
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.746 2.738 0.008 0.517
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.972871778072658
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00864718 -7081.9640335947 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00902836 -7081.9312051835 3.28E-02
3 Broy./Diag. 0.50E+00 6.1 0.00410985 -7082.0465207814 -1.15E-01
4 Broy./Diag. 0.50E+00 6.2 0.00191815 -7081.9454696731 1.01E-01
5 Broy./Diag. 0.50E+00 6.1 0.00073015 -7081.9703572715 -2.49E-02
6 Broy./Diag. 0.50E+00 6.1 0.00035682 -7081.9721371738 -1.78E-03
7 Broy./Diag. 0.50E+00 6.2 0.00018779 -7081.9565654484 1.56E-02
8 Broy./Diag. 0.50E+00 6.2 0.00012866 -7081.9697425235 -1.32E-02
9 Broy./Diag. 0.50E+00 6.4 0.00005700 -7081.9652471684 4.50E-03
10 Broy./Diag. 0.50E+00 6.3 0.00003942 -7081.9653776991 -1.31E-04
11 Broy./Diag. 0.50E+00 6.3 0.00002322 -7081.9661433997 -7.66E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001467 -7081.9651813226 9.62E-04
13 Broy./Diag. 0.50E+00 6.3 0.00000632 -7081.9653974267 -2.16E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9214644144 0.0785355856
Core density on regular grids: 1199.9978081538 -0.0021918462
Total charge density on r-space grids: 0.0763437394
Total charge density g-space grids: 0.0763437394
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42388819800180
Hartree energy: 2880.42684206474132
Exchange-correlation energy: -891.99287275021754
DFT+U energy: 3.89942352883287
Total energy: -7081.96539742669393
outer SCF iter = 1 RMS gradient = 0.63E-05 energy = -7081.9653974267
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-01 energy = -7081.9653974267
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.931063780044
Deviation from target : -1.664E-02
Strength of constraint : 0.012596917561
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00011002 -7081.9654370882 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00039799 -7081.9661977421 -7.61E-04
3 Broy./Diag. 0.50E+00 6.3 0.00006439 -7081.9701968197 -4.00E-03
4 Broy./Diag. 0.50E+00 6.3 0.00001363 -7081.9687673501 1.43E-03
5 Broy./Diag. 0.50E+00 6.4 0.00013503 -7081.9687826449 -1.53E-05
6 Broy./Diag. 0.50E+00 6.3 0.00009995 -7081.9676623683 1.12E-03
7 Broy./Diag. 0.50E+00 6.3 0.00000733 -7081.9669981410 6.64E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9214646569 0.0785353431
Core density on regular grids: 1199.9978081538 -0.0021918462
Total charge density on r-space grids: 0.0763434968
Total charge density g-space grids: 0.0763434968
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42116249885339
Hartree energy: 2880.42834657562253
Exchange-correlation energy: -891.99297649276491
DFT+U energy: 3.89908797556857
Total energy: -7081.96699814104431
outer SCF iter = 1 RMS gradient = 0.73E-05 energy = -7081.9669981410
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.13E-01 energy = -7081.9669981410
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.934451069822
Deviation from target : -1.325E-02
Strength of constraint : 0.011306223289
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00078255 -7081.9654289434 -7.08E+03
2 Broy./Diag. 0.50E+00 6.4 0.00045136 -7081.9120716758 5.34E-02
3 Broy./Diag. 0.50E+00 6.3 0.00008267 -7081.9575710076 -4.55E-02
4 Broy./Diag. 0.50E+00 6.3 0.00007317 -7081.9608594154 -3.29E-03
5 Broy./Diag. 0.50E+00 6.3 0.00002530 -7081.9639888377 -3.13E-03
6 Broy./Diag. 0.50E+00 6.3 0.00001375 -7081.9655775646 -1.59E-03
7 Broy./Diag. 0.50E+00 6.4 0.00001051 -7081.9663139141 -7.36E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000563 -7081.9665364043 -2.22E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9214649031 0.0785350969
Core density on regular grids: 1199.9978081538 -0.0021918462
Total charge density on r-space grids: 0.0763432507
Total charge density g-space grids: 0.0763432507
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.41933401779897
Hartree energy: 2880.42973572780329
Exchange-correlation energy: -891.99183266687714
DFT+U energy: 3.89867773255796
Total energy: -7081.96653640429304
outer SCF iter = 1 RMS gradient = 0.56E-05 energy = -7081.9665364043
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 3 RMS gradient = 0.19E-02 energy = -7081.9665364043
CDFT SCF loop converged in 3 iterations or 280 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.949572881334
Deviation from target : 1.873E-03
Strength of constraint : 0.009443943389
------------------------------------------------------------------------
Integrated absolute spin density : 203.6090946167
Ideal and single determinant S**2 : 0.000000 112.405240
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.776
2 Fe 1 16.000 10.437 6.346 4.091 -0.783
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.338 10.435 -4.097 -0.773
5 Fe 2 16.000 6.341 10.437 -4.096 -0.778
6 Fe 2 16.000 6.348 10.440 -4.092 -0.787
7 Fe 1 16.000 10.436 6.343 4.093 -0.779
8 Fe 1 16.000 10.439 6.345 4.094 -0.784
9 Fe 1 16.000 10.438 6.345 4.093 -0.783
10 Fe 2 16.000 6.338 10.434 -4.096 -0.772
11 Fe 2 16.000 6.351 10.443 -4.092 -0.794
12 Fe 2 16.000 6.347 10.438 -4.091 -0.785
13 O 3 6.000 2.738 2.739 -0.000 0.523
14 O 3 6.000 2.738 2.739 -0.002 0.523
15 O 3 6.000 2.741 2.738 0.003 0.521
16 O 3 6.000 2.734 2.748 -0.015 0.518
17 O 3 6.000 2.737 2.740 -0.003 0.523
18 O 3 6.000 2.742 2.735 0.007 0.523
19 O 3 6.000 2.741 2.738 0.003 0.521
20 O 3 6.000 2.738 2.738 0.001 0.524
21 O 3 6.000 2.746 2.733 0.013 0.521
22 O 3 6.000 2.739 2.735 0.004 0.526
23 O 3 6.000 2.737 2.737 0.000 0.526
24 O 3 6.000 2.742 2.737 0.004 0.521
25 O 3 6.000 2.740 2.738 0.003 0.522
26 O 3 6.000 2.741 2.728 0.013 0.531
27 O 3 6.000 2.743 2.738 0.005 0.520
28 O 3 6.000 2.739 2.738 0.001 0.522
29 O 3 6.000 2.742 2.737 0.005 0.521
30 O 3 6.000 2.737 2.745 -0.008 0.517
31 Fe 1 16.000 10.434 6.339 4.095 -0.773
32 Fe 1 16.000 10.438 6.347 4.091 -0.786
33 Fe 1 16.000 10.438 6.347 4.090 -0.785
34 Fe 2 16.000 6.349 10.438 -4.089 -0.788
35 Fe 2 16.000 6.339 10.436 -4.098 -0.775
36 Fe 2 16.000 6.346 10.440 -4.094 -0.786
37 Fe 1 16.000 10.443 6.352 4.091 -0.795
38 Fe 1 16.000 10.435 6.341 4.094 -0.776
39 Fe 1 16.000 10.427 6.329 4.098 -0.756
40 Fe 2 16.000 6.338 10.431 -4.093 -0.769
41 Fe 2 16.000 6.342 10.438 -4.096 -0.780
42 Fe 2 16.000 6.326 10.422 -4.096 -0.748
43 O 3 6.000 2.734 2.735 -0.001 0.531
44 O 3 6.000 2.737 2.738 -0.001 0.524
45 O 3 6.000 2.717 2.761 -0.044 0.523
46 O 3 6.000 2.746 2.737 0.009 0.517
47 O 3 6.000 2.744 2.738 0.005 0.518
48 O 3 6.000 2.748 2.732 0.016 0.520
49 O 3 6.000 2.738 2.733 0.005 0.529
50 O 3 6.000 2.737 2.746 -0.008 0.517
51 O 3 6.000 2.751 2.733 0.018 0.516
52 O 3 6.000 2.738 2.741 -0.003 0.521
53 O 3 6.000 2.744 2.743 0.001 0.512
54 O 3 6.000 2.717 2.762 -0.045 0.521
55 O 3 6.000 2.747 2.736 0.010 0.517
56 O 3 6.000 2.738 2.738 -0.000 0.524
57 O 3 6.000 2.734 2.747 -0.013 0.519
58 O 3 6.000 2.749 2.742 0.007 0.509
59 O 3 6.000 2.742 2.738 0.004 0.520
60 O 3 6.000 2.740 2.744 -0.003 0.516
61 Fe 1 16.000 10.438 6.344 4.094 -0.782
62 Fe 1 16.000 10.439 6.347 4.092 -0.786
63 Fe 1 16.000 10.426 6.329 4.097 -0.755
64 Fe 2 16.000 6.349 10.441 -4.092 -0.789
65 Fe 2 16.000 6.341 10.436 -4.096 -0.777
66 Fe 2 16.000 6.345 10.436 -4.091 -0.781
67 Fe 1 16.000 10.442 6.350 4.091 -0.792
68 Fe 1 16.000 10.435 6.340 4.095 -0.775
69 Fe 1 16.000 10.440 6.349 4.091 -0.790
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.352 10.440 -4.088 -0.792
72 Fe 2 16.000 6.346 10.437 -4.092 -0.783
73 O 3 6.000 2.741 2.741 0.000 0.518
74 O 3 6.000 2.738 2.737 0.001 0.525
75 O 3 6.000 2.745 2.740 0.005 0.515
76 O 3 6.000 2.740 2.734 0.006 0.527
77 O 3 6.000 2.739 2.741 -0.002 0.521
78 O 3 6.000 2.740 2.736 0.004 0.523
79 O 3 6.000 2.745 2.740 0.005 0.515
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.747 -0.007 0.514
82 O 3 6.000 2.738 2.735 0.003 0.527
83 O 3 6.000 2.738 2.737 0.001 0.525
84 O 3 6.000 2.744 2.739 0.005 0.518
85 O 3 6.000 2.742 2.733 0.009 0.526
86 O 3 6.000 2.740 2.739 0.002 0.521
87 O 3 6.000 2.741 2.734 0.007 0.524
88 O 3 6.000 2.743 2.737 0.007 0.520
89 O 3 6.000 2.732 2.733 -0.001 0.535
90 O 3 6.000 2.751 2.734 0.017 0.515
91 Fe 1 16.000 10.433 6.406 4.027 -0.840
92 Fe 1 16.000 10.443 6.353 4.091 -0.796
93 Fe 1 16.000 10.440 6.346 4.094 -0.786
94 Fe 2 16.000 6.349 10.439 -4.090 -0.788
95 Fe 2 16.000 6.335 10.428 -4.093 -0.763
96 Fe 2 16.000 6.326 10.422 -4.096 -0.749
97 Fe 1 16.000 10.436 6.345 4.091 -0.782
98 Fe 1 16.000 10.438 6.339 4.099 -0.778
99 Fe 1 16.000 10.435 6.341 4.094 -0.776
100 Fe 2 16.000 6.335 10.428 -4.093 -0.763
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.346 10.440 -4.095 -0.786
103 O 3 6.000 2.740 2.737 0.003 0.523
104 O 3 6.000 2.743 2.733 0.010 0.524
105 O 3 6.000 2.740 2.744 -0.003 0.516
106 O 3 6.000 2.739 2.731 0.009 0.530
107 O 3 6.000 2.749 2.736 0.013 0.514
108 O 3 6.000 2.736 2.747 -0.012 0.517
109 O 3 6.000 2.735 2.735 -0.000 0.530
110 O 3 6.000 2.731 2.737 -0.007 0.532
111 O 3 6.000 2.739 2.747 -0.008 0.514
112 O 3 6.000 2.749 2.740 0.009 0.511
113 O 3 6.000 2.739 2.733 0.006 0.528
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.727 2.743 -0.015 0.530
116 O 3 6.000 2.739 2.741 -0.002 0.519
117 O 3 6.000 2.751 2.733 0.018 0.516
118 O 3 6.000 2.733 2.743 -0.009 0.524
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.746 2.737 0.008 0.517
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.974098391970983
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.028936 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.092402 DX (ACCEPTED )= 0.092402 ***
*******************************************************************************
-------- Informations at step = 4 ------------
Optimization Method = CG
Total Energy = -7081.9740983920
Real energy change = -0.0086708196
Decrease in energy = NO
Used time = 4673.905
Convergence check :
Max. step size = 0.0225496010
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0048699925
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0070615266
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0015250639
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1910
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.01525593 -7081.9633460957 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01516012 -7081.9642218589 -8.76E-04
3 Broy./Diag. 0.50E+00 6.1 0.00729955 -7081.9473287950 1.69E-02
4 Broy./Diag. 0.50E+00 6.2 0.00268020 -7081.9778753067 -3.05E-02
5 Broy./Diag. 0.50E+00 6.1 0.00101262 -7081.9642143227 1.37E-02
6 Broy./Diag. 0.50E+00 6.1 0.00061267 -7081.9659163502 -1.70E-03
7 Broy./Diag. 0.50E+00 6.2 0.00023564 -7081.9692384336 -3.32E-03
8 Broy./Diag. 0.50E+00 6.2 0.00018906 -7081.9661103929 3.13E-03
9 Broy./Diag. 0.50E+00 6.3 0.00010684 -7081.9675869254 -1.48E-03
10 Broy./Diag. 0.50E+00 6.3 0.00007078 -7081.9672649848 3.22E-04
11 Broy./Diag. 0.50E+00 6.3 0.00003901 -7081.9668312713 4.34E-04
12 Broy./Diag. 0.50E+00 6.3 0.00002232 -7081.9673393342 -5.08E-04
13 Broy./Diag. 0.50E+00 6.3 0.00000998 -7081.9671192927 2.20E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9214169871 0.0785830129
Core density on regular grids: 1199.9978063344 -0.0021936656
Total charge density on r-space grids: 0.0763893473
Total charge density g-space grids: 0.0763893473
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40894145992297
Hartree energy: 2880.43924799543083
Exchange-correlation energy: -891.99155858640393
DFT+U energy: 3.89865603033017
Total energy: -7081.96711929274716
outer SCF iter = 1 RMS gradient = 0.10E-04 energy = -7081.9671192927
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.70E-02 energy = -7081.9671192927
CDFT SCF loop converged in 1 iterations or 13 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954667886875
Deviation from target : 6.968E-03
Strength of constraint : 0.008999993089
------------------------------------------------------------------------
Integrated absolute spin density : 203.6036189237
Ideal and single determinant S**2 : 0.000000 112.407785
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.777
2 Fe 1 16.000 10.437 6.345 4.092 -0.782
3 Fe 1 16.000 10.438 6.342 4.095 -0.780
4 Fe 2 16.000 6.339 10.436 -4.097 -0.775
5 Fe 2 16.000 6.342 10.437 -4.095 -0.780
6 Fe 2 16.000 6.347 10.439 -4.092 -0.785
7 Fe 1 16.000 10.436 6.343 4.093 -0.778
8 Fe 1 16.000 10.439 6.345 4.094 -0.784
9 Fe 1 16.000 10.437 6.344 4.094 -0.781
10 Fe 2 16.000 6.339 10.434 -4.095 -0.774
11 Fe 2 16.000 6.349 10.442 -4.092 -0.791
12 Fe 2 16.000 6.346 10.438 -4.092 -0.784
13 O 3 6.000 2.738 2.739 -0.001 0.523
14 O 3 6.000 2.737 2.739 -0.002 0.524
15 O 3 6.000 2.742 2.739 0.003 0.519
16 O 3 6.000 2.733 2.748 -0.014 0.519
17 O 3 6.000 2.738 2.741 -0.003 0.522
18 O 3 6.000 2.741 2.736 0.005 0.523
19 O 3 6.000 2.740 2.738 0.002 0.522
20 O 3 6.000 2.739 2.739 0.000 0.523
21 O 3 6.000 2.745 2.734 0.011 0.521
22 O 3 6.000 2.739 2.735 0.003 0.526
23 O 3 6.000 2.738 2.737 0.001 0.526
24 O 3 6.000 2.742 2.738 0.005 0.520
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.731 0.011 0.528
27 O 3 6.000 2.743 2.738 0.005 0.520
28 O 3 6.000 2.739 2.738 0.001 0.522
29 O 3 6.000 2.742 2.738 0.004 0.520
30 O 3 6.000 2.738 2.745 -0.007 0.518
31 Fe 1 16.000 10.435 6.340 4.095 -0.775
32 Fe 1 16.000 10.437 6.346 4.092 -0.783
33 Fe 1 16.000 10.437 6.346 4.091 -0.784
34 Fe 2 16.000 6.348 10.438 -4.090 -0.787
35 Fe 2 16.000 6.340 10.437 -4.097 -0.777
36 Fe 2 16.000 6.345 10.439 -4.094 -0.783
37 Fe 1 16.000 10.441 6.348 4.092 -0.789
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.429 6.331 4.097 -0.760
40 Fe 2 16.000 6.340 10.433 -4.093 -0.773
41 Fe 2 16.000 6.343 10.438 -4.095 -0.781
42 Fe 2 16.000 6.329 10.424 -4.095 -0.753
43 O 3 6.000 2.735 2.735 -0.000 0.530
44 O 3 6.000 2.738 2.737 0.001 0.525
45 O 3 6.000 2.721 2.758 -0.037 0.522
46 O 3 6.000 2.745 2.737 0.008 0.518
47 O 3 6.000 2.743 2.738 0.006 0.519
48 O 3 6.000 2.746 2.733 0.013 0.521
49 O 3 6.000 2.739 2.735 0.004 0.526
50 O 3 6.000 2.738 2.744 -0.006 0.518
51 O 3 6.000 2.750 2.734 0.016 0.517
52 O 3 6.000 2.738 2.740 -0.002 0.522
53 O 3 6.000 2.744 2.743 0.002 0.513
54 O 3 6.000 2.721 2.759 -0.038 0.520
55 O 3 6.000 2.746 2.737 0.010 0.517
56 O 3 6.000 2.737 2.738 -0.001 0.525
57 O 3 6.000 2.733 2.745 -0.012 0.522
58 O 3 6.000 2.748 2.741 0.007 0.511
59 O 3 6.000 2.740 2.738 0.002 0.521
60 O 3 6.000 2.740 2.743 -0.003 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.438 6.346 4.092 -0.784
63 Fe 1 16.000 10.428 6.331 4.097 -0.759
64 Fe 2 16.000 6.348 10.440 -4.092 -0.788
65 Fe 2 16.000 6.341 10.437 -4.095 -0.778
66 Fe 2 16.000 6.344 10.436 -4.092 -0.780
67 Fe 1 16.000 10.441 6.349 4.092 -0.789
68 Fe 1 16.000 10.435 6.341 4.095 -0.776
69 Fe 1 16.000 10.440 6.348 4.092 -0.788
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.351 10.439 -4.089 -0.790
72 Fe 2 16.000 6.345 10.437 -4.092 -0.782
73 O 3 6.000 2.742 2.741 0.001 0.517
74 O 3 6.000 2.737 2.737 -0.000 0.526
75 O 3 6.000 2.744 2.741 0.003 0.515
76 O 3 6.000 2.740 2.735 0.005 0.525
77 O 3 6.000 2.738 2.740 -0.002 0.522
78 O 3 6.000 2.741 2.737 0.003 0.522
79 O 3 6.000 2.744 2.739 0.005 0.517
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.746 -0.006 0.514
82 O 3 6.000 2.738 2.735 0.003 0.527
83 O 3 6.000 2.738 2.736 0.002 0.525
84 O 3 6.000 2.743 2.739 0.004 0.517
85 O 3 6.000 2.740 2.734 0.006 0.526
86 O 3 6.000 2.739 2.740 -0.001 0.521
87 O 3 6.000 2.741 2.735 0.006 0.525
88 O 3 6.000 2.742 2.737 0.004 0.521
89 O 3 6.000 2.733 2.736 -0.002 0.531
90 O 3 6.000 2.749 2.734 0.015 0.517
91 Fe 1 16.000 10.433 6.402 4.031 -0.835
92 Fe 1 16.000 10.441 6.349 4.092 -0.791
93 Fe 1 16.000 10.439 6.345 4.094 -0.784
94 Fe 2 16.000 6.348 10.439 -4.091 -0.787
95 Fe 2 16.000 6.337 10.430 -4.093 -0.767
96 Fe 2 16.000 6.329 10.424 -4.096 -0.753
97 Fe 1 16.000 10.436 6.344 4.092 -0.780
98 Fe 1 16.000 10.440 6.342 4.098 -0.782
99 Fe 1 16.000 10.435 6.341 4.094 -0.777
100 Fe 2 16.000 6.337 10.430 -4.093 -0.768
101 Fe 2 16.000 6.346 10.439 -4.093 -0.785
102 Fe 2 16.000 6.344 10.439 -4.095 -0.783
103 O 3 6.000 2.741 2.737 0.004 0.522
104 O 3 6.000 2.742 2.734 0.008 0.524
105 O 3 6.000 2.741 2.744 -0.003 0.515
106 O 3 6.000 2.740 2.732 0.007 0.528
107 O 3 6.000 2.747 2.737 0.009 0.516
108 O 3 6.000 2.735 2.746 -0.012 0.519
109 O 3 6.000 2.736 2.736 0.000 0.529
110 O 3 6.000 2.734 2.739 -0.005 0.528
111 O 3 6.000 2.739 2.745 -0.006 0.516
112 O 3 6.000 2.749 2.739 0.010 0.512
113 O 3 6.000 2.739 2.733 0.006 0.528
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.731 2.742 -0.010 0.527
116 O 3 6.000 2.740 2.742 -0.002 0.519
117 O 3 6.000 2.747 2.734 0.012 0.519
118 O 3 6.000 2.734 2.743 -0.009 0.523
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.744 2.737 0.007 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.975758278247667
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00680572 -7081.9662878528 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00587948 -7082.0086656952 -4.24E-02
3 Broy./Diag. 0.50E+00 6.1 0.00278959 -7081.9294946376 7.92E-02
4 Broy./Diag. 0.50E+00 6.1 0.00113781 -7081.9742244789 -4.47E-02
5 Broy./Diag. 0.50E+00 6.1 0.00047634 -7081.9671517484 7.07E-03
6 Broy./Diag. 0.50E+00 6.2 0.00025635 -7081.9650871863 2.06E-03
7 Broy./Diag. 0.50E+00 6.2 0.00015469 -7081.9698173534 -4.73E-03
8 Broy./Diag. 0.50E+00 6.2 0.00010667 -7081.9664213905 3.40E-03
9 Broy./Diag. 0.50E+00 6.3 0.00006400 -7081.9676215128 -1.20E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002582 -7081.9680246287 -4.03E-04
11 Broy./Diag. 0.50E+00 6.4 0.00001598 -7081.9675616879 4.63E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000813 -7081.9678104462 -2.49E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213852662 0.0786147338
Core density on regular grids: 1199.9978061141 -0.0021938859
Total charge density on r-space grids: 0.0764208479
Total charge density g-space grids: 0.0764208479
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40461303345000
Hartree energy: 2880.44231751373400
Exchange-correlation energy: -891.99091603320892
DFT+U energy: 3.89855490409229
Total energy: -7081.96781044615454
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9678104462
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.10E-01 energy = -7081.9678104462
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958106532571
Deviation from target : 1.041E-02
Strength of constraint : 0.008556042790
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00125755 -7081.9677516829 -7.08E+03
2 Broy./Diag. 0.50E+00 6.4 0.00064203 -7081.9920887465 -2.43E-02
3 Broy./Diag. 0.50E+00 6.3 0.00030062 -7081.9725305445 1.96E-02
4 Broy./Diag. 0.50E+00 6.3 0.00002142 -7081.9674745285 5.06E-03
5 Broy./Diag. 0.50E+00 6.3 0.00005138 -7081.9686941010 -1.22E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002196 -7081.9674972777 1.20E-03
7 Broy./Diag. 0.50E+00 6.3 0.00000769 -7081.9676939669 -1.97E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213850593 0.0786149407
Core density on regular grids: 1199.9978061141 -0.0021938859
Total charge density on r-space grids: 0.0764210548
Total charge density g-space grids: 0.0764210548
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40715195133635
Hartree energy: 2880.44113759081847
Exchange-correlation energy: -891.99247723647204
DFT+U energy: 3.89889738688501
Total energy: -7081.96769396688796
outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -7081.9676939669
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.64E-02 energy = -7081.9676939669
CDFT SCF loop converged in 2 iterations or 122 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954105391514
Deviation from target : 6.405E-03
Strength of constraint : 0.010185716969
------------------------------------------------------------------------
Integrated absolute spin density : 203.5966307805
Ideal and single determinant S**2 : 0.000000 112.405971
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.777
2 Fe 1 16.000 10.437 6.345 4.092 -0.781
3 Fe 1 16.000 10.438 6.342 4.095 -0.780
4 Fe 2 16.000 6.339 10.436 -4.096 -0.775
5 Fe 2 16.000 6.343 10.437 -4.095 -0.780
6 Fe 2 16.000 6.346 10.439 -4.092 -0.785
7 Fe 1 16.000 10.436 6.343 4.093 -0.778
8 Fe 1 16.000 10.439 6.345 4.094 -0.784
9 Fe 1 16.000 10.437 6.343 4.094 -0.781
10 Fe 2 16.000 6.340 10.435 -4.095 -0.774
11 Fe 2 16.000 6.349 10.441 -4.092 -0.790
12 Fe 2 16.000 6.346 10.438 -4.092 -0.783
13 O 3 6.000 2.738 2.739 -0.000 0.523
14 O 3 6.000 2.737 2.738 -0.001 0.525
15 O 3 6.000 2.742 2.739 0.003 0.519
16 O 3 6.000 2.733 2.748 -0.014 0.519
17 O 3 6.000 2.738 2.740 -0.003 0.522
18 O 3 6.000 2.741 2.736 0.005 0.523
19 O 3 6.000 2.739 2.738 0.001 0.523
20 O 3 6.000 2.739 2.739 0.000 0.522
21 O 3 6.000 2.745 2.735 0.010 0.521
22 O 3 6.000 2.739 2.735 0.003 0.526
23 O 3 6.000 2.738 2.736 0.001 0.526
24 O 3 6.000 2.742 2.737 0.005 0.520
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.731 0.010 0.527
27 O 3 6.000 2.743 2.738 0.005 0.520
28 O 3 6.000 2.740 2.739 0.001 0.522
29 O 3 6.000 2.742 2.738 0.004 0.520
30 O 3 6.000 2.738 2.744 -0.006 0.518
31 Fe 1 16.000 10.435 6.340 4.095 -0.775
32 Fe 1 16.000 10.437 6.345 4.092 -0.782
33 Fe 1 16.000 10.438 6.346 4.091 -0.784
34 Fe 2 16.000 6.348 10.438 -4.090 -0.787
35 Fe 2 16.000 6.340 10.437 -4.096 -0.777
36 Fe 2 16.000 6.344 10.439 -4.095 -0.783
37 Fe 1 16.000 10.440 6.348 4.093 -0.788
38 Fe 1 16.000 10.436 6.343 4.094 -0.779
39 Fe 1 16.000 10.429 6.332 4.097 -0.761
40 Fe 2 16.000 6.340 10.433 -4.093 -0.774
41 Fe 2 16.000 6.343 10.438 -4.095 -0.781
42 Fe 2 16.000 6.330 10.426 -4.095 -0.756
43 O 3 6.000 2.735 2.735 0.000 0.530
44 O 3 6.000 2.739 2.737 0.002 0.525
45 O 3 6.000 2.723 2.757 -0.034 0.520
46 O 3 6.000 2.745 2.738 0.007 0.518
47 O 3 6.000 2.743 2.738 0.006 0.519
48 O 3 6.000 2.745 2.733 0.011 0.522
49 O 3 6.000 2.739 2.736 0.003 0.526
50 O 3 6.000 2.738 2.744 -0.006 0.518
51 O 3 6.000 2.749 2.734 0.015 0.517
52 O 3 6.000 2.738 2.740 -0.002 0.522
53 O 3 6.000 2.745 2.742 0.002 0.513
54 O 3 6.000 2.723 2.758 -0.035 0.519
55 O 3 6.000 2.746 2.737 0.010 0.517
56 O 3 6.000 2.737 2.738 -0.001 0.525
57 O 3 6.000 2.733 2.745 -0.012 0.521
58 O 3 6.000 2.747 2.740 0.007 0.514
59 O 3 6.000 2.740 2.738 0.002 0.522
60 O 3 6.000 2.740 2.743 -0.003 0.517
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.438 6.346 4.093 -0.784
63 Fe 1 16.000 10.429 6.332 4.097 -0.760
64 Fe 2 16.000 6.348 10.440 -4.092 -0.788
65 Fe 2 16.000 6.342 10.437 -4.095 -0.778
66 Fe 2 16.000 6.344 10.436 -4.092 -0.780
67 Fe 1 16.000 10.440 6.348 4.092 -0.789
68 Fe 1 16.000 10.436 6.341 4.095 -0.776
69 Fe 1 16.000 10.440 6.347 4.092 -0.787
70 Fe 2 16.000 6.344 10.438 -4.094 -0.783
71 Fe 2 16.000 6.350 10.439 -4.089 -0.789
72 Fe 2 16.000 6.345 10.437 -4.092 -0.782
73 O 3 6.000 2.741 2.741 0.000 0.518
74 O 3 6.000 2.737 2.737 -0.001 0.526
75 O 3 6.000 2.744 2.741 0.002 0.515
76 O 3 6.000 2.740 2.735 0.005 0.525
77 O 3 6.000 2.739 2.740 -0.001 0.521
78 O 3 6.000 2.741 2.737 0.003 0.522
79 O 3 6.000 2.744 2.739 0.005 0.517
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.746 -0.006 0.514
82 O 3 6.000 2.738 2.735 0.002 0.527
83 O 3 6.000 2.739 2.736 0.003 0.525
84 O 3 6.000 2.743 2.739 0.004 0.518
85 O 3 6.000 2.740 2.735 0.006 0.525
86 O 3 6.000 2.739 2.740 -0.001 0.521
87 O 3 6.000 2.741 2.735 0.006 0.524
88 O 3 6.000 2.742 2.738 0.004 0.521
89 O 3 6.000 2.733 2.736 -0.003 0.530
90 O 3 6.000 2.749 2.734 0.015 0.517
91 Fe 1 16.000 10.428 6.404 4.024 -0.831
92 Fe 1 16.000 10.441 6.348 4.093 -0.789
93 Fe 1 16.000 10.439 6.344 4.095 -0.783
94 Fe 2 16.000 6.347 10.439 -4.091 -0.786
95 Fe 2 16.000 6.337 10.431 -4.094 -0.768
96 Fe 2 16.000 6.331 10.426 -4.096 -0.757
97 Fe 1 16.000 10.436 6.344 4.092 -0.780
98 Fe 1 16.000 10.440 6.342 4.098 -0.781
99 Fe 1 16.000 10.436 6.341 4.094 -0.777
100 Fe 2 16.000 6.338 10.430 -4.092 -0.768
101 Fe 2 16.000 6.346 10.439 -4.093 -0.785
102 Fe 2 16.000 6.344 10.439 -4.095 -0.783
103 O 3 6.000 2.741 2.737 0.004 0.522
104 O 3 6.000 2.742 2.734 0.008 0.525
105 O 3 6.000 2.742 2.744 -0.002 0.514
106 O 3 6.000 2.740 2.733 0.007 0.528
107 O 3 6.000 2.746 2.737 0.009 0.517
108 O 3 6.000 2.735 2.746 -0.012 0.519
109 O 3 6.000 2.736 2.736 -0.000 0.528
110 O 3 6.000 2.735 2.738 -0.004 0.527
111 O 3 6.000 2.739 2.745 -0.005 0.516
112 O 3 6.000 2.748 2.738 0.011 0.514
113 O 3 6.000 2.739 2.734 0.005 0.527
114 O 3 6.000 2.741 2.742 -0.001 0.516
115 O 3 6.000 2.733 2.740 -0.007 0.527
116 O 3 6.000 2.739 2.741 -0.002 0.519
117 O 3 6.000 2.745 2.734 0.011 0.520
118 O 3 6.000 2.734 2.743 -0.009 0.523
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.744 2.738 0.007 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.976392076152479
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.026867 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -0.079817 DX (ACCEPTED )= -0.079817 ***
*******************************************************************************
-------- Informations at step = 5 ------------
Optimization Method = CG
Total Energy = -7081.9763920762
Real energy change = -0.0022936842
Decrease in energy = YES
Used time = 1343.783
Convergence check :
Max. step size = 0.0195120922
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0042067249
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0065678370
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0014159980
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1910
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00894379 -7081.9636770412 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01142852 -7081.9583743717 5.30E-03
3 Broy./Diag. 0.50E+00 6.1 0.00604530 -7082.0029825260 -4.46E-02
4 Broy./Diag. 0.50E+00 6.1 0.00192329 -7081.9565472859 4.64E-02
5 Broy./Diag. 0.50E+00 6.2 0.00073917 -7081.9646764951 -8.13E-03
6 Broy./Diag. 0.50E+00 6.2 0.00036772 -7081.9691155522 -4.44E-03
7 Broy./Diag. 0.50E+00 6.2 0.00015282 -7081.9590000048 1.01E-02
8 Broy./Diag. 0.50E+00 6.2 0.00010353 -7081.9671577471 -8.16E-03
9 Broy./Diag. 0.50E+00 6.3 0.00005072 -7081.9646535055 2.50E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002713 -7081.9645840261 6.95E-05
11 Broy./Diag. 0.50E+00 6.3 0.00001766 -7081.9653384188 -7.54E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000924 -7081.9645960388 7.42E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9215148041 0.0784851959
Core density on regular grids: 1199.9978060509 -0.0021939491
Total charge density on r-space grids: 0.0762912468
Total charge density g-space grids: 0.0762912468
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42662920950170
Hartree energy: 2880.42573946306493
Exchange-correlation energy: -891.99367126525692
DFT+U energy: 3.89930005239556
Total energy: -7081.96459603878975
outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -7081.9645960388
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9645960388
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.936743118174
Deviation from target : -1.096E-02
Strength of constraint : 0.011371440849
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00109458 -7081.9647778109 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00056689 -7081.9900728579 -2.53E-02
3 Broy./Diag. 0.50E+00 6.4 0.00015450 -7081.9699144865 2.02E-02
4 Broy./Diag. 0.50E+00 6.3 0.00007661 -7081.9667507839 3.16E-03
5 Broy./Diag. 0.50E+00 6.3 0.00003302 -7081.9657131693 1.04E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002172 -7081.9641863612 1.53E-03
7 Broy./Diag. 0.50E+00 6.3 0.00000758 -7081.9638277555 3.59E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9215151879 0.0784848121
Core density on regular grids: 1199.9978060509 -0.0021939491
Total charge density on r-space grids: 0.0762908630
Total charge density g-space grids: 0.0762908630
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42617449051158
Hartree energy: 2880.42835922336826
Exchange-correlation energy: -891.99486595080975
DFT+U energy: 3.89897004017826
Total energy: -7081.96382775547772
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9638277555
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.34E-03 energy = -7081.9638277555
CDFT SCF loop converged in 2 iterations or 150 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948037661473
Deviation from target : 3.377E-04
Strength of constraint : 0.009904105509
------------------------------------------------------------------------
Integrated absolute spin density : 203.6059649996
Ideal and single determinant S**2 : 0.000000 112.403028
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.775
2 Fe 1 16.000 10.437 6.345 4.091 -0.782
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.338 10.435 -4.097 -0.773
5 Fe 2 16.000 6.342 10.437 -4.095 -0.779
6 Fe 2 16.000 6.347 10.439 -4.092 -0.786
7 Fe 1 16.000 10.436 6.343 4.093 -0.779
8 Fe 1 16.000 10.439 6.345 4.095 -0.784
9 Fe 1 16.000 10.438 6.345 4.093 -0.783
10 Fe 2 16.000 6.338 10.434 -4.096 -0.772
11 Fe 2 16.000 6.350 10.442 -4.092 -0.793
12 Fe 2 16.000 6.348 10.439 -4.091 -0.786
13 O 3 6.000 2.737 2.739 -0.002 0.524
14 O 3 6.000 2.737 2.739 -0.002 0.524
15 O 3 6.000 2.742 2.739 0.003 0.519
16 O 3 6.000 2.733 2.748 -0.014 0.519
17 O 3 6.000 2.737 2.741 -0.004 0.521
18 O 3 6.000 2.742 2.735 0.007 0.523
19 O 3 6.000 2.741 2.738 0.003 0.522
20 O 3 6.000 2.739 2.738 0.001 0.523
21 O 3 6.000 2.745 2.733 0.012 0.522
22 O 3 6.000 2.738 2.735 0.003 0.527
23 O 3 6.000 2.738 2.737 0.001 0.525
24 O 3 6.000 2.742 2.738 0.004 0.521
25 O 3 6.000 2.741 2.738 0.003 0.521
26 O 3 6.000 2.740 2.729 0.012 0.531
27 O 3 6.000 2.742 2.737 0.006 0.521
28 O 3 6.000 2.739 2.738 0.001 0.523
29 O 3 6.000 2.742 2.737 0.005 0.520
30 O 3 6.000 2.737 2.745 -0.008 0.518
31 Fe 1 16.000 10.435 6.339 4.095 -0.774
32 Fe 1 16.000 10.438 6.347 4.091 -0.784
33 Fe 1 16.000 10.437 6.347 4.090 -0.784
34 Fe 2 16.000 6.349 10.438 -4.089 -0.787
35 Fe 2 16.000 6.339 10.436 -4.097 -0.776
36 Fe 2 16.000 6.345 10.439 -4.094 -0.785
37 Fe 1 16.000 10.442 6.351 4.091 -0.793
38 Fe 1 16.000 10.436 6.342 4.094 -0.777
39 Fe 1 16.000 10.427 6.329 4.098 -0.757
40 Fe 2 16.000 6.339 10.432 -4.093 -0.771
41 Fe 2 16.000 6.342 10.437 -4.096 -0.779
42 Fe 2 16.000 6.323 10.418 -4.095 -0.741
43 O 3 6.000 2.733 2.734 -0.001 0.532
44 O 3 6.000 2.737 2.738 -0.001 0.524
45 O 3 6.000 2.714 2.760 -0.046 0.526
46 O 3 6.000 2.745 2.736 0.009 0.519
47 O 3 6.000 2.744 2.739 0.005 0.517
48 O 3 6.000 2.749 2.732 0.017 0.520
49 O 3 6.000 2.740 2.734 0.006 0.526
50 O 3 6.000 2.737 2.745 -0.007 0.518
51 O 3 6.000 2.751 2.733 0.018 0.516
52 O 3 6.000 2.738 2.741 -0.003 0.521
53 O 3 6.000 2.743 2.743 -0.000 0.513
54 O 3 6.000 2.714 2.760 -0.046 0.525
55 O 3 6.000 2.747 2.737 0.010 0.516
56 O 3 6.000 2.737 2.736 0.001 0.526
57 O 3 6.000 2.732 2.745 -0.013 0.522
58 O 3 6.000 2.751 2.742 0.009 0.506
59 O 3 6.000 2.742 2.738 0.003 0.520
60 O 3 6.000 2.740 2.743 -0.003 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.439 6.347 4.092 -0.787
63 Fe 1 16.000 10.426 6.329 4.097 -0.755
64 Fe 2 16.000 6.349 10.441 -4.092 -0.790
65 Fe 2 16.000 6.340 10.436 -4.095 -0.776
66 Fe 2 16.000 6.345 10.437 -4.091 -0.782
67 Fe 1 16.000 10.441 6.350 4.091 -0.791
68 Fe 1 16.000 10.435 6.340 4.095 -0.776
69 Fe 1 16.000 10.440 6.349 4.091 -0.790
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.352 10.439 -4.088 -0.791
72 Fe 2 16.000 6.346 10.437 -4.092 -0.783
73 O 3 6.000 2.743 2.741 0.001 0.516
74 O 3 6.000 2.737 2.737 0.001 0.526
75 O 3 6.000 2.744 2.739 0.005 0.517
76 O 3 6.000 2.740 2.734 0.006 0.526
77 O 3 6.000 2.737 2.740 -0.003 0.523
78 O 3 6.000 2.741 2.737 0.004 0.522
79 O 3 6.000 2.743 2.739 0.004 0.518
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.739 2.747 -0.007 0.514
82 O 3 6.000 2.739 2.735 0.004 0.526
83 O 3 6.000 2.737 2.737 0.001 0.526
84 O 3 6.000 2.744 2.740 0.004 0.517
85 O 3 6.000 2.741 2.732 0.009 0.527
86 O 3 6.000 2.740 2.739 0.001 0.521
87 O 3 6.000 2.740 2.734 0.006 0.525
88 O 3 6.000 2.743 2.737 0.006 0.520
89 O 3 6.000 2.732 2.733 -0.000 0.535
90 O 3 6.000 2.751 2.734 0.017 0.516
91 Fe 1 16.000 10.439 6.415 4.024 -0.854
92 Fe 1 16.000 10.443 6.352 4.091 -0.795
93 Fe 1 16.000 10.439 6.346 4.094 -0.785
94 Fe 2 16.000 6.349 10.440 -4.091 -0.789
95 Fe 2 16.000 6.335 10.428 -4.093 -0.764
96 Fe 2 16.000 6.323 10.418 -4.095 -0.742
97 Fe 1 16.000 10.436 6.344 4.091 -0.780
98 Fe 1 16.000 10.442 6.343 4.099 -0.785
99 Fe 1 16.000 10.435 6.341 4.094 -0.776
100 Fe 2 16.000 6.337 10.429 -4.093 -0.766
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.345 10.439 -4.094 -0.784
103 O 3 6.000 2.741 2.737 0.004 0.522
104 O 3 6.000 2.744 2.735 0.009 0.521
105 O 3 6.000 2.740 2.744 -0.003 0.516
106 O 3 6.000 2.740 2.731 0.010 0.529
107 O 3 6.000 2.750 2.737 0.013 0.513
108 O 3 6.000 2.734 2.747 -0.013 0.519
109 O 3 6.000 2.735 2.735 0.000 0.530
110 O 3 6.000 2.732 2.739 -0.007 0.529
111 O 3 6.000 2.739 2.746 -0.008 0.515
112 O 3 6.000 2.752 2.742 0.010 0.506
113 O 3 6.000 2.739 2.732 0.007 0.529
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.727 2.744 -0.017 0.529
116 O 3 6.000 2.741 2.742 -0.001 0.517
117 O 3 6.000 2.750 2.734 0.017 0.516
118 O 3 6.000 2.733 2.744 -0.010 0.523
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.745 2.736 0.008 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.973444297434980
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.01826905 -7081.9584988624 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01971148 -7082.0146622110 -5.62E-02
3 Broy./Diag. 0.50E+00 6.1 0.01031299 -7081.8664527321 1.48E-01
4 Broy./Diag. 0.50E+00 6.1 0.00369427 -7082.0016904217 -1.35E-01
5 Broy./Diag. 0.50E+00 6.1 0.00145369 -7081.9606145033 4.11E-02
6 Broy./Diag. 0.50E+00 6.2 0.00087020 -7081.9582443534 2.37E-03
7 Broy./Diag. 0.50E+00 6.2 0.00029187 -7081.9743703714 -1.61E-02
8 Broy./Diag. 0.50E+00 6.2 0.00022137 -7081.9620727680 1.23E-02
9 Broy./Diag. 0.50E+00 6.2 0.00012096 -7081.9670588224 -4.99E-03
10 Broy./Diag. 0.50E+00 6.3 0.00006255 -7081.9665121784 5.47E-04
11 Broy./Diag. 0.50E+00 6.3 0.00003809 -7081.9650917976 1.42E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002113 -7081.9664281196 -1.34E-03
13 Broy./Diag. 0.50E+00 6.3 0.00001370 -7081.9660440813 3.84E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000513 -7081.9659396927 1.04E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9214270411 0.0785729589
Core density on regular grids: 1199.9978072770 -0.0021927230
Total charge density on r-space grids: 0.0763802359
Total charge density g-space grids: 0.0763802359
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.41651906023208
Hartree energy: 2880.43375499853528
Exchange-correlation energy: -891.99259953055628
DFT+U energy: 3.89883819934509
Total energy: -7081.96593969268270
outer SCF iter = 1 RMS gradient = 0.51E-05 energy = -7081.9659396927
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-02 energy = -7081.9659396927
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.949412936487
Deviation from target : 1.713E-03
Strength of constraint : 0.009622494048
------------------------------------------------------------------------
Integrated absolute spin density : 203.6037037322
Ideal and single determinant S**2 : 0.000000 112.405015
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.776
2 Fe 1 16.000 10.437 6.345 4.092 -0.782
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.338 10.435 -4.097 -0.774
5 Fe 2 16.000 6.342 10.437 -4.095 -0.779
6 Fe 2 16.000 6.347 10.439 -4.092 -0.786
7 Fe 1 16.000 10.436 6.343 4.093 -0.778
8 Fe 1 16.000 10.439 6.345 4.094 -0.784
9 Fe 1 16.000 10.438 6.344 4.093 -0.782
10 Fe 2 16.000 6.339 10.434 -4.096 -0.773
11 Fe 2 16.000 6.350 10.442 -4.092 -0.792
12 Fe 2 16.000 6.347 10.438 -4.092 -0.785
13 O 3 6.000 2.738 2.739 -0.001 0.523
14 O 3 6.000 2.737 2.739 -0.002 0.524
15 O 3 6.000 2.742 2.739 0.003 0.519
16 O 3 6.000 2.733 2.748 -0.015 0.519
17 O 3 6.000 2.738 2.741 -0.003 0.522
18 O 3 6.000 2.741 2.735 0.006 0.523
19 O 3 6.000 2.740 2.738 0.002 0.522
20 O 3 6.000 2.739 2.738 0.001 0.523
21 O 3 6.000 2.745 2.734 0.011 0.521
22 O 3 6.000 2.738 2.735 0.003 0.527
23 O 3 6.000 2.738 2.737 0.001 0.525
24 O 3 6.000 2.742 2.737 0.005 0.520
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.730 0.011 0.530
27 O 3 6.000 2.742 2.737 0.005 0.520
28 O 3 6.000 2.739 2.738 0.001 0.523
29 O 3 6.000 2.742 2.738 0.005 0.520
30 O 3 6.000 2.737 2.745 -0.008 0.518
31 Fe 1 16.000 10.435 6.340 4.095 -0.774
32 Fe 1 16.000 10.437 6.346 4.091 -0.784
33 Fe 1 16.000 10.437 6.347 4.090 -0.784
34 Fe 2 16.000 6.349 10.438 -4.089 -0.787
35 Fe 2 16.000 6.340 10.436 -4.097 -0.776
36 Fe 2 16.000 6.345 10.439 -4.094 -0.784
37 Fe 1 16.000 10.442 6.350 4.092 -0.791
38 Fe 1 16.000 10.436 6.342 4.094 -0.778
39 Fe 1 16.000 10.428 6.330 4.098 -0.758
40 Fe 2 16.000 6.340 10.433 -4.093 -0.772
41 Fe 2 16.000 6.342 10.438 -4.095 -0.780
42 Fe 2 16.000 6.326 10.421 -4.095 -0.748
43 O 3 6.000 2.734 2.735 -0.001 0.531
44 O 3 6.000 2.738 2.738 0.000 0.524
45 O 3 6.000 2.718 2.759 -0.041 0.523
46 O 3 6.000 2.745 2.737 0.008 0.518
47 O 3 6.000 2.744 2.738 0.005 0.518
48 O 3 6.000 2.747 2.732 0.015 0.521
49 O 3 6.000 2.739 2.735 0.005 0.526
50 O 3 6.000 2.738 2.745 -0.007 0.518
51 O 3 6.000 2.751 2.733 0.017 0.516
52 O 3 6.000 2.738 2.740 -0.003 0.522
53 O 3 6.000 2.744 2.743 0.001 0.513
54 O 3 6.000 2.718 2.760 -0.042 0.522
55 O 3 6.000 2.747 2.737 0.010 0.517
56 O 3 6.000 2.737 2.737 0.000 0.526
57 O 3 6.000 2.733 2.746 -0.013 0.522
58 O 3 6.000 2.749 2.741 0.008 0.509
59 O 3 6.000 2.741 2.738 0.003 0.521
60 O 3 6.000 2.740 2.743 -0.003 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.439 6.347 4.092 -0.785
63 Fe 1 16.000 10.427 6.330 4.097 -0.757
64 Fe 2 16.000 6.348 10.441 -4.092 -0.789
65 Fe 2 16.000 6.341 10.436 -4.095 -0.777
66 Fe 2 16.000 6.345 10.436 -4.092 -0.781
67 Fe 1 16.000 10.441 6.349 4.091 -0.790
68 Fe 1 16.000 10.435 6.340 4.095 -0.776
69 Fe 1 16.000 10.440 6.349 4.092 -0.789
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.351 10.439 -4.088 -0.791
72 Fe 2 16.000 6.345 10.437 -4.092 -0.783
73 O 3 6.000 2.742 2.741 0.001 0.516
74 O 3 6.000 2.737 2.737 0.000 0.526
75 O 3 6.000 2.744 2.740 0.004 0.516
76 O 3 6.000 2.740 2.734 0.006 0.526
77 O 3 6.000 2.738 2.740 -0.002 0.522
78 O 3 6.000 2.741 2.737 0.004 0.522
79 O 3 6.000 2.744 2.739 0.005 0.518
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.747 -0.007 0.514
82 O 3 6.000 2.738 2.735 0.003 0.526
83 O 3 6.000 2.738 2.737 0.001 0.526
84 O 3 6.000 2.743 2.740 0.004 0.517
85 O 3 6.000 2.740 2.733 0.008 0.527
86 O 3 6.000 2.739 2.739 0.000 0.521
87 O 3 6.000 2.740 2.735 0.006 0.525
88 O 3 6.000 2.742 2.737 0.005 0.520
89 O 3 6.000 2.733 2.734 -0.002 0.533
90 O 3 6.000 2.750 2.734 0.016 0.516
91 Fe 1 16.000 10.435 6.409 4.026 -0.843
92 Fe 1 16.000 10.442 6.351 4.092 -0.793
93 Fe 1 16.000 10.439 6.345 4.094 -0.785
94 Fe 2 16.000 6.348 10.439 -4.091 -0.788
95 Fe 2 16.000 6.336 10.429 -4.093 -0.765
96 Fe 2 16.000 6.326 10.422 -4.096 -0.748
97 Fe 1 16.000 10.436 6.344 4.091 -0.780
98 Fe 1 16.000 10.441 6.342 4.099 -0.783
99 Fe 1 16.000 10.435 6.341 4.094 -0.776
100 Fe 2 16.000 6.337 10.430 -4.093 -0.766
101 Fe 2 16.000 6.346 10.439 -4.093 -0.785
102 Fe 2 16.000 6.345 10.439 -4.095 -0.784
103 O 3 6.000 2.741 2.737 0.003 0.522
104 O 3 6.000 2.743 2.735 0.008 0.523
105 O 3 6.000 2.741 2.744 -0.003 0.515
106 O 3 6.000 2.740 2.731 0.009 0.529
107 O 3 6.000 2.748 2.738 0.010 0.514
108 O 3 6.000 2.734 2.747 -0.012 0.519
109 O 3 6.000 2.735 2.735 0.000 0.529
110 O 3 6.000 2.733 2.739 -0.006 0.528
111 O 3 6.000 2.739 2.746 -0.007 0.516
112 O 3 6.000 2.750 2.740 0.010 0.509
113 O 3 6.000 2.739 2.733 0.006 0.528
114 O 3 6.000 2.740 2.742 -0.002 0.517
115 O 3 6.000 2.729 2.743 -0.013 0.528
116 O 3 6.000 2.740 2.742 -0.002 0.518
117 O 3 6.000 2.748 2.734 0.014 0.518
118 O 3 6.000 2.733 2.744 -0.010 0.523
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.745 2.737 0.008 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.974611475209713
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.041176 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -0.073158 DX (ACCEPTED )= -0.073158 ***
*******************************************************************************
-------- Informations at step = 6 ------------
Optimization Method = SD
Total Energy = -7081.9746114752
Real energy change = 0.0017806009
Decrease in energy = NO
Used time = 2357.614
Convergence check :
Max. step size = 0.0190033921
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0038557704
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0106957047
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0021701484
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.02567384 -7081.9481564440 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.02672118 -7081.9533483916 -5.19E-03
3 Broy./Diag. 0.50E+00 6.1 0.01238628 -7082.1538985362 -2.01E-01
4 Broy./Diag. 0.50E+00 6.1 0.00511002 -7081.9228626990 2.31E-01
5 Broy./Diag. 0.50E+00 6.1 0.00228307 -7081.9648668896 -4.20E-02
6 Broy./Diag. 0.50E+00 6.1 0.00108666 -7081.9759048775 -1.10E-02
7 Broy./Diag. 0.50E+00 6.2 0.00043227 -7081.9399385094 3.60E-02
8 Broy./Diag. 0.50E+00 6.2 0.00030347 -7081.9709260689 -3.10E-02
9 Broy./Diag. 0.50E+00 6.2 0.00020174 -7081.9617458285 9.18E-03
10 Broy./Diag. 0.50E+00 6.3 0.00010932 -7081.9607185354 1.03E-03
11 Broy./Diag. 0.50E+00 6.3 0.00006079 -7081.9632012002 -2.48E-03
12 Broy./Diag. 0.50E+00 6.3 0.00003359 -7081.9606893731 2.51E-03
13 Broy./Diag. 0.50E+00 6.3 0.00001895 -7081.9613050054 -6.16E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000931 -7081.9615820798 -2.77E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9214681427 0.0785318573
Core density on regular grids: 1199.9978066008 -0.0021933992
Total charge density on r-space grids: 0.0763384581
Total charge density g-space grids: 0.0763384581
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.44279685259426
Hartree energy: 2880.41645243582661
Exchange-correlation energy: -891.99732826205150
DFT+U energy: 3.89898235500661
Total energy: -7081.96158207984081
outer SCF iter = 1 RMS gradient = 0.93E-05 energy = -7081.9615820798
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.18E-02 energy = -7081.9615820798
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945927335002
Deviation from target : -1.773E-03
Strength of constraint : 0.009340882587
------------------------------------------------------------------------
Integrated absolute spin density : 203.6144636303
Ideal and single determinant S**2 : 0.000000 112.400524
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.774
2 Fe 1 16.000 10.437 6.346 4.091 -0.783
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.337 10.435 -4.098 -0.771
5 Fe 2 16.000 6.341 10.437 -4.096 -0.778
6 Fe 2 16.000 6.348 10.439 -4.091 -0.787
7 Fe 1 16.000 10.436 6.343 4.092 -0.779
8 Fe 1 16.000 10.439 6.344 4.095 -0.783
9 Fe 1 16.000 10.438 6.346 4.092 -0.785
10 Fe 2 16.000 6.337 10.433 -4.096 -0.770
11 Fe 2 16.000 6.352 10.443 -4.091 -0.794
12 Fe 2 16.000 6.349 10.439 -4.090 -0.788
13 O 3 6.000 2.736 2.739 -0.003 0.525
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.742 2.739 0.002 0.519
16 O 3 6.000 2.734 2.748 -0.014 0.519
17 O 3 6.000 2.737 2.742 -0.005 0.521
18 O 3 6.000 2.742 2.735 0.007 0.523
19 O 3 6.000 2.742 2.737 0.004 0.521
20 O 3 6.000 2.739 2.737 0.002 0.524
21 O 3 6.000 2.746 2.732 0.014 0.522
22 O 3 6.000 2.737 2.735 0.001 0.528
23 O 3 6.000 2.738 2.738 0.000 0.524
24 O 3 6.000 2.741 2.738 0.003 0.521
25 O 3 6.000 2.742 2.738 0.004 0.520
26 O 3 6.000 2.740 2.728 0.012 0.533
27 O 3 6.000 2.742 2.736 0.006 0.522
28 O 3 6.000 2.739 2.737 0.001 0.524
29 O 3 6.000 2.742 2.737 0.006 0.521
30 O 3 6.000 2.737 2.745 -0.008 0.518
31 Fe 1 16.000 10.435 6.339 4.095 -0.774
32 Fe 1 16.000 10.438 6.347 4.091 -0.786
33 Fe 1 16.000 10.437 6.348 4.089 -0.784
34 Fe 2 16.000 6.349 10.438 -4.089 -0.787
35 Fe 2 16.000 6.339 10.436 -4.098 -0.775
36 Fe 2 16.000 6.346 10.440 -4.093 -0.786
37 Fe 1 16.000 10.444 6.353 4.090 -0.797
38 Fe 1 16.000 10.436 6.341 4.094 -0.777
39 Fe 1 16.000 10.426 6.328 4.098 -0.754
40 Fe 2 16.000 6.339 10.431 -4.093 -0.770
41 Fe 2 16.000 6.341 10.437 -4.096 -0.778
42 Fe 2 16.000 6.318 10.412 -4.094 -0.730
43 O 3 6.000 2.732 2.734 -0.002 0.534
44 O 3 6.000 2.736 2.739 -0.003 0.524
45 O 3 6.000 2.707 2.761 -0.054 0.532
46 O 3 6.000 2.745 2.736 0.009 0.520
47 O 3 6.000 2.745 2.740 0.005 0.515
48 O 3 6.000 2.752 2.731 0.021 0.518
49 O 3 6.000 2.742 2.732 0.009 0.526
50 O 3 6.000 2.737 2.745 -0.008 0.518
51 O 3 6.000 2.752 2.732 0.020 0.516
52 O 3 6.000 2.738 2.741 -0.003 0.521
53 O 3 6.000 2.742 2.744 -0.002 0.513
54 O 3 6.000 2.708 2.761 -0.053 0.531
55 O 3 6.000 2.748 2.737 0.010 0.515
56 O 3 6.000 2.737 2.735 0.002 0.527
57 O 3 6.000 2.731 2.745 -0.014 0.523
58 O 3 6.000 2.755 2.745 0.010 0.500
59 O 3 6.000 2.743 2.739 0.004 0.518
60 O 3 6.000 2.739 2.743 -0.004 0.517
61 Fe 1 16.000 10.436 6.342 4.094 -0.778
62 Fe 1 16.000 10.440 6.349 4.092 -0.789
63 Fe 1 16.000 10.425 6.327 4.098 -0.752
64 Fe 2 16.000 6.350 10.442 -4.093 -0.792
65 Fe 2 16.000 6.339 10.435 -4.096 -0.774
66 Fe 2 16.000 6.347 10.437 -4.091 -0.784
67 Fe 1 16.000 10.442 6.351 4.091 -0.792
68 Fe 1 16.000 10.435 6.340 4.095 -0.775
69 Fe 1 16.000 10.441 6.350 4.090 -0.791
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.352 10.439 -4.087 -0.792
72 Fe 2 16.000 6.346 10.437 -4.091 -0.784
73 O 3 6.000 2.744 2.742 0.002 0.515
74 O 3 6.000 2.738 2.736 0.002 0.526
75 O 3 6.000 2.744 2.738 0.006 0.518
76 O 3 6.000 2.741 2.734 0.007 0.526
77 O 3 6.000 2.736 2.740 -0.004 0.525
78 O 3 6.000 2.741 2.737 0.004 0.522
79 O 3 6.000 2.742 2.739 0.003 0.519
80 O 3 6.000 2.738 2.741 -0.003 0.522
81 O 3 6.000 2.739 2.747 -0.009 0.514
82 O 3 6.000 2.739 2.735 0.004 0.526
83 O 3 6.000 2.736 2.737 -0.001 0.526
84 O 3 6.000 2.744 2.740 0.005 0.516
85 O 3 6.000 2.741 2.731 0.010 0.528
86 O 3 6.000 2.741 2.738 0.003 0.521
87 O 3 6.000 2.740 2.734 0.006 0.526
88 O 3 6.000 2.743 2.737 0.007 0.520
89 O 3 6.000 2.732 2.730 0.002 0.537
90 O 3 6.000 2.752 2.733 0.019 0.514
91 Fe 1 16.000 10.448 6.422 4.025 -0.870
92 Fe 1 16.000 10.445 6.355 4.090 -0.800
93 Fe 1 16.000 10.440 6.347 4.093 -0.786
94 Fe 2 16.000 6.350 10.441 -4.090 -0.791
95 Fe 2 16.000 6.334 10.427 -4.092 -0.761
96 Fe 2 16.000 6.318 10.412 -4.094 -0.731
97 Fe 1 16.000 10.436 6.345 4.091 -0.780
98 Fe 1 16.000 10.444 6.344 4.101 -0.788
99 Fe 1 16.000 10.435 6.341 4.094 -0.775
100 Fe 2 16.000 6.336 10.429 -4.093 -0.765
101 Fe 2 16.000 6.345 10.439 -4.093 -0.784
102 Fe 2 16.000 6.345 10.439 -4.094 -0.785
103 O 3 6.000 2.741 2.738 0.004 0.521
104 O 3 6.000 2.746 2.736 0.010 0.518
105 O 3 6.000 2.739 2.743 -0.004 0.517
106 O 3 6.000 2.741 2.729 0.011 0.530
107 O 3 6.000 2.753 2.737 0.016 0.510
108 O 3 6.000 2.733 2.746 -0.013 0.520
109 O 3 6.000 2.735 2.734 0.001 0.531
110 O 3 6.000 2.730 2.740 -0.010 0.530
111 O 3 6.000 2.739 2.748 -0.009 0.514
112 O 3 6.000 2.755 2.746 0.009 0.499
113 O 3 6.000 2.740 2.731 0.009 0.530
114 O 3 6.000 2.738 2.742 -0.004 0.520
115 O 3 6.000 2.723 2.747 -0.024 0.530
116 O 3 6.000 2.742 2.742 -0.000 0.515
117 O 3 6.000 2.754 2.733 0.020 0.513
118 O 3 6.000 2.733 2.744 -0.011 0.522
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.744 2.735 0.009 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.970141493829033
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.02847272 -7081.9469536752 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.03204594 -7082.0927367369 -1.46E-01
3 Broy./Diag. 0.50E+00 6.1 0.01813143 -7081.7278413671 3.65E-01
4 Broy./Diag. 0.50E+00 6.1 0.00559534 -7082.0484960365 -3.21E-01
5 Broy./Diag. 0.50E+00 6.1 0.00243181 -7081.9538781423 9.46E-02
6 Broy./Diag. 0.50E+00 6.1 0.00133344 -7081.9435267284 1.04E-02
7 Broy./Diag. 0.50E+00 6.1 0.00044455 -7081.9812694272 -3.77E-02
8 Broy./Diag. 0.50E+00 6.2 0.00034041 -7081.9556835411 2.56E-02
9 Broy./Diag. 0.50E+00 6.2 0.00018234 -7081.9662665410 -1.06E-02
10 Broy./Diag. 0.50E+00 6.3 0.00009930 -7081.9651101405 1.16E-03
11 Broy./Diag. 0.50E+00 6.3 0.00006638 -7081.9620562468 3.05E-03
12 Broy./Diag. 0.50E+00 6.3 0.00004065 -7081.9645457015 -2.49E-03
13 Broy./Diag. 0.50E+00 6.3 0.00002437 -7081.9639672715 5.78E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000923 -7081.9637416908 2.26E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9214723728 0.0785276272
Core density on regular grids: 1199.9978062857 -0.0021937143
Total charge density on r-space grids: 0.0763339130
Total charge density g-space grids: 0.0763339130
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.42939366458495
Hartree energy: 2880.42570575188392
Exchange-correlation energy: -891.99518077117682
DFT+U energy: 3.89878425182229
Total energy: -7081.96374169080991
outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -7081.9637416908
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.27E-02 energy = -7081.9637416908
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950383994714
Deviation from target : 2.684E-03
Strength of constraint : 0.009059271127
------------------------------------------------------------------------
Integrated absolute spin density : 203.6125395316
Ideal and single determinant S**2 : 0.000000 112.404379
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.435 6.340 4.095 -0.775
2 Fe 1 16.000 10.437 6.346 4.091 -0.783
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.338 10.435 -4.097 -0.773
5 Fe 2 16.000 6.341 10.437 -4.096 -0.779
6 Fe 2 16.000 6.348 10.439 -4.091 -0.787
7 Fe 1 16.000 10.436 6.343 4.093 -0.779
8 Fe 1 16.000 10.439 6.344 4.094 -0.783
9 Fe 1 16.000 10.438 6.345 4.093 -0.784
10 Fe 2 16.000 6.338 10.434 -4.096 -0.771
11 Fe 2 16.000 6.351 10.442 -4.092 -0.793
12 Fe 2 16.000 6.348 10.439 -4.091 -0.787
13 O 3 6.000 2.737 2.739 -0.002 0.524
14 O 3 6.000 2.737 2.739 -0.002 0.523
15 O 3 6.000 2.742 2.739 0.003 0.519
16 O 3 6.000 2.733 2.748 -0.014 0.519
17 O 3 6.000 2.737 2.741 -0.004 0.521
18 O 3 6.000 2.742 2.735 0.007 0.523
19 O 3 6.000 2.741 2.738 0.004 0.521
20 O 3 6.000 2.739 2.738 0.002 0.523
21 O 3 6.000 2.746 2.733 0.013 0.522
22 O 3 6.000 2.737 2.735 0.002 0.527
23 O 3 6.000 2.738 2.737 0.000 0.525
24 O 3 6.000 2.742 2.738 0.004 0.521
25 O 3 6.000 2.741 2.738 0.003 0.521
26 O 3 6.000 2.740 2.728 0.012 0.531
27 O 3 6.000 2.742 2.736 0.006 0.521
28 O 3 6.000 2.739 2.738 0.001 0.523
29 O 3 6.000 2.743 2.737 0.005 0.520
30 O 3 6.000 2.737 2.745 -0.008 0.518
31 Fe 1 16.000 10.434 6.339 4.095 -0.774
32 Fe 1 16.000 10.438 6.347 4.091 -0.785
33 Fe 1 16.000 10.437 6.347 4.090 -0.784
34 Fe 2 16.000 6.349 10.438 -4.089 -0.787
35 Fe 2 16.000 6.339 10.436 -4.097 -0.775
36 Fe 2 16.000 6.346 10.440 -4.094 -0.785
37 Fe 1 16.000 10.443 6.352 4.091 -0.794
38 Fe 1 16.000 10.436 6.341 4.094 -0.777
39 Fe 1 16.000 10.427 6.329 4.098 -0.756
40 Fe 2 16.000 6.339 10.432 -4.093 -0.771
41 Fe 2 16.000 6.341 10.437 -4.096 -0.779
42 Fe 2 16.000 6.322 10.417 -4.095 -0.739
43 O 3 6.000 2.733 2.734 -0.001 0.533
44 O 3 6.000 2.737 2.739 -0.001 0.524
45 O 3 6.000 2.712 2.760 -0.048 0.527
46 O 3 6.000 2.745 2.736 0.009 0.519
47 O 3 6.000 2.744 2.739 0.005 0.517
48 O 3 6.000 2.749 2.731 0.018 0.519
49 O 3 6.000 2.740 2.733 0.007 0.526
50 O 3 6.000 2.737 2.745 -0.008 0.518
51 O 3 6.000 2.751 2.733 0.019 0.516
52 O 3 6.000 2.738 2.741 -0.003 0.521
53 O 3 6.000 2.743 2.744 -0.001 0.513
54 O 3 6.000 2.713 2.761 -0.048 0.526
55 O 3 6.000 2.747 2.737 0.010 0.516
56 O 3 6.000 2.737 2.736 0.001 0.527
57 O 3 6.000 2.732 2.746 -0.014 0.522
58 O 3 6.000 2.752 2.744 0.008 0.504
59 O 3 6.000 2.742 2.738 0.004 0.519
60 O 3 6.000 2.740 2.743 -0.003 0.517
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.440 6.348 4.092 -0.787
63 Fe 1 16.000 10.426 6.328 4.097 -0.754
64 Fe 2 16.000 6.349 10.442 -4.092 -0.791
65 Fe 2 16.000 6.340 10.435 -4.096 -0.775
66 Fe 2 16.000 6.346 10.437 -4.091 -0.783
67 Fe 1 16.000 10.441 6.350 4.091 -0.791
68 Fe 1 16.000 10.435 6.340 4.095 -0.775
69 Fe 1 16.000 10.441 6.350 4.091 -0.790
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.352 10.440 -4.088 -0.792
72 Fe 2 16.000 6.346 10.438 -4.092 -0.783
73 O 3 6.000 2.743 2.742 0.001 0.516
74 O 3 6.000 2.737 2.737 0.001 0.526
75 O 3 6.000 2.744 2.739 0.005 0.517
76 O 3 6.000 2.740 2.734 0.006 0.526
77 O 3 6.000 2.737 2.740 -0.003 0.523
78 O 3 6.000 2.741 2.737 0.004 0.522
79 O 3 6.000 2.743 2.739 0.004 0.518
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.739 2.747 -0.008 0.514
82 O 3 6.000 2.739 2.735 0.004 0.526
83 O 3 6.000 2.737 2.737 0.000 0.526
84 O 3 6.000 2.744 2.740 0.004 0.516
85 O 3 6.000 2.741 2.732 0.009 0.527
86 O 3 6.000 2.740 2.739 0.002 0.521
87 O 3 6.000 2.740 2.734 0.006 0.526
88 O 3 6.000 2.743 2.737 0.006 0.520
89 O 3 6.000 2.732 2.732 0.000 0.536
90 O 3 6.000 2.751 2.733 0.018 0.515
91 Fe 1 16.000 10.442 6.414 4.029 -0.856
92 Fe 1 16.000 10.444 6.353 4.091 -0.797
93 Fe 1 16.000 10.440 6.346 4.093 -0.786
94 Fe 2 16.000 6.349 10.440 -4.091 -0.789
95 Fe 2 16.000 6.335 10.428 -4.093 -0.763
96 Fe 2 16.000 6.322 10.417 -4.095 -0.739
97 Fe 1 16.000 10.436 6.345 4.091 -0.780
98 Fe 1 16.000 10.442 6.343 4.100 -0.785
99 Fe 1 16.000 10.435 6.341 4.094 -0.776
100 Fe 2 16.000 6.336 10.429 -4.093 -0.765
101 Fe 2 16.000 6.345 10.439 -4.093 -0.784
102 Fe 2 16.000 6.345 10.440 -4.094 -0.785
103 O 3 6.000 2.741 2.737 0.003 0.522
104 O 3 6.000 2.744 2.735 0.009 0.520
105 O 3 6.000 2.740 2.744 -0.004 0.516
106 O 3 6.000 2.740 2.730 0.010 0.529
107 O 3 6.000 2.751 2.737 0.013 0.512
108 O 3 6.000 2.734 2.747 -0.013 0.520
109 O 3 6.000 2.735 2.735 0.000 0.530
110 O 3 6.000 2.731 2.739 -0.008 0.529
111 O 3 6.000 2.739 2.747 -0.008 0.514
112 O 3 6.000 2.753 2.743 0.009 0.504
113 O 3 6.000 2.739 2.732 0.008 0.529
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.726 2.745 -0.019 0.529
116 O 3 6.000 2.741 2.742 -0.001 0.517
117 O 3 6.000 2.751 2.733 0.018 0.515
118 O 3 6.000 2.733 2.744 -0.011 0.523
119 O 3 6.000 2.742 2.739 0.003 0.519
120 O 3 6.000 2.745 2.736 0.009 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.972467603766745
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.052589 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 1.073254 DX (ACCEPTED )= 0.250000 ***
*******************************************************************************
-------- Informations at step = 7 ------------
Optimization Method = SD
Total Energy = -7081.9724676038
Real energy change = 0.0021438714
Decrease in energy = NO
Used time = 229.591
Convergence check :
Max. step size = 0.0604909700
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0131761569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0127247317
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0027717040
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00659684 -7081.9668706398 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00770513 -7082.0405263340 -7.37E-02
3 Broy./Diag. 0.50E+00 6.1 0.00416726 -7081.8621935076 1.78E-01
4 Broy./Diag. 0.50E+00 6.1 0.00135504 -7081.9993771114 -1.37E-01
5 Broy./Diag. 0.50E+00 6.1 0.00054778 -7081.9627114028 3.67E-02
6 Broy./Diag. 0.50E+00 6.1 0.00026013 -7081.9608556967 1.86E-03
7 Broy./Diag. 0.50E+00 6.2 0.00011183 -7081.9755966008 -1.47E-02
8 Broy./Diag. 0.50E+00 6.2 0.00008698 -7081.9649302114 1.07E-02
9 Broy./Diag. 0.50E+00 6.3 0.00004378 -7081.9682072737 -3.28E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002555 -7081.9684045916 -1.97E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001263 -7081.9676458464 7.59E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000927 -7081.9681797659 -5.34E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213610489 0.0786389511
Core density on regular grids: 1199.9978085887 -0.0021914113
Total charge density on r-space grids: 0.0764475399
Total charge density g-space grids: 0.0764475399
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40500319472540
Hartree energy: 2880.44074629741363
Exchange-correlation energy: -891.99029088904979
DFT+U energy: 3.89872491768271
Total energy: -7081.96817976590319
outer SCF iter = 1 RMS gradient = 0.93E-05 energy = -7081.9681797659
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.12E-01 energy = -7081.9681797659
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.959732396830
Deviation from target : 1.203E-02
Strength of constraint : 0.008777659666
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.2 0.00154462 -7081.9680477384 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00091082 -7081.9940360052 -2.60E-02
3 Broy./Diag. 0.50E+00 6.3 0.00011657 -7081.9723802284 2.17E-02
4 Broy./Diag. 0.50E+00 6.3 0.00006925 -7081.9708302428 1.55E-03
5 Broy./Diag. 0.50E+00 6.3 0.00002654 -7081.9714794005 -6.49E-04
6 Broy./Diag. 0.50E+00 6.3 0.00009437 -7081.9697518383 1.73E-03
7 Broy./Diag. 0.50E+00 6.3 0.00005551 -7081.9672768358 2.48E-03
8 Broy./Diag. 0.50E+00 6.3 0.00001263 -7081.9663924109 8.84E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000885 -7081.9661660896 2.26E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213607618 0.0786392382
Core density on regular grids: 1199.9978085887 -0.0021914113
Total charge density on r-space grids: 0.0764478269
Total charge density g-space grids: 0.0764478269
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40831779193513
Hartree energy: 2880.43891737961667
Exchange-correlation energy: -891.99012223458499
DFT+U energy: 3.89916340841146
Total energy: -7081.96616608959357
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9661660896
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.25E-02 energy = -7081.9661660896
CDFT SCF loop converged in 2 iterations or 85 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950230370744
Deviation from target : 2.530E-03
Strength of constraint : 0.010460123062
------------------------------------------------------------------------
Integrated absolute spin density : 203.5874129676
Ideal and single determinant S**2 : 0.000000 112.403611
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.777
2 Fe 1 16.000 10.437 6.345 4.092 -0.782
3 Fe 1 16.000 10.438 6.342 4.096 -0.780
4 Fe 2 16.000 6.340 10.436 -4.096 -0.776
5 Fe 2 16.000 6.342 10.437 -4.095 -0.779
6 Fe 2 16.000 6.347 10.440 -4.093 -0.787
7 Fe 1 16.000 10.435 6.342 4.093 -0.778
8 Fe 1 16.000 10.440 6.346 4.094 -0.786
9 Fe 1 16.000 10.437 6.342 4.095 -0.779
10 Fe 2 16.000 6.341 10.436 -4.095 -0.777
11 Fe 2 16.000 6.348 10.441 -4.092 -0.789
12 Fe 2 16.000 6.344 10.438 -4.093 -0.782
13 O 3 6.000 2.741 2.738 0.002 0.521
14 O 3 6.000 2.737 2.738 -0.001 0.525
15 O 3 6.000 2.743 2.738 0.005 0.520
16 O 3 6.000 2.732 2.749 -0.016 0.519
17 O 3 6.000 2.738 2.739 -0.001 0.523
18 O 3 6.000 2.741 2.736 0.004 0.523
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.740 2.738 0.002 0.522
21 O 3 6.000 2.744 2.736 0.009 0.520
22 O 3 6.000 2.741 2.735 0.006 0.524
23 O 3 6.000 2.736 2.735 0.001 0.528
24 O 3 6.000 2.743 2.737 0.006 0.520
25 O 3 6.000 2.738 2.738 0.001 0.524
26 O 3 6.000 2.742 2.731 0.011 0.527
27 O 3 6.000 2.743 2.738 0.005 0.520
28 O 3 6.000 2.740 2.739 0.001 0.521
29 O 3 6.000 2.743 2.738 0.004 0.519
30 O 3 6.000 2.739 2.745 -0.006 0.515
31 Fe 1 16.000 10.434 6.339 4.094 -0.773
32 Fe 1 16.000 10.437 6.345 4.091 -0.782
33 Fe 1 16.000 10.438 6.347 4.092 -0.785
34 Fe 2 16.000 6.349 10.439 -4.089 -0.788
35 Fe 2 16.000 6.340 10.436 -4.096 -0.776
36 Fe 2 16.000 6.344 10.439 -4.095 -0.783
37 Fe 1 16.000 10.440 6.347 4.093 -0.787
38 Fe 1 16.000 10.435 6.343 4.092 -0.779
39 Fe 1 16.000 10.429 6.332 4.097 -0.760
40 Fe 2 16.000 6.340 10.433 -4.093 -0.773
41 Fe 2 16.000 6.345 10.439 -4.094 -0.784
42 Fe 2 16.000 6.339 10.434 -4.095 -0.773
43 O 3 6.000 2.737 2.736 0.000 0.527
44 O 3 6.000 2.740 2.735 0.005 0.525
45 O 3 6.000 2.730 2.758 -0.028 0.511
46 O 3 6.000 2.747 2.738 0.009 0.515
47 O 3 6.000 2.741 2.737 0.005 0.522
48 O 3 6.000 2.740 2.734 0.006 0.526
49 O 3 6.000 2.735 2.737 -0.001 0.528
50 O 3 6.000 2.738 2.745 -0.007 0.518
51 O 3 6.000 2.749 2.734 0.015 0.517
52 O 3 6.000 2.737 2.739 -0.002 0.523
53 O 3 6.000 2.746 2.741 0.005 0.513
54 O 3 6.000 2.731 2.761 -0.031 0.508
55 O 3 6.000 2.746 2.735 0.011 0.519
56 O 3 6.000 2.736 2.740 -0.004 0.524
57 O 3 6.000 2.735 2.746 -0.011 0.519
58 O 3 6.000 2.741 2.737 0.004 0.522
59 O 3 6.000 2.740 2.737 0.003 0.524
60 O 3 6.000 2.741 2.743 -0.002 0.516
61 Fe 1 16.000 10.439 6.345 4.094 -0.784
62 Fe 1 16.000 10.436 6.344 4.093 -0.780
63 Fe 1 16.000 10.428 6.332 4.096 -0.760
64 Fe 2 16.000 6.348 10.439 -4.091 -0.787
65 Fe 2 16.000 6.343 10.438 -4.095 -0.781
66 Fe 2 16.000 6.342 10.435 -4.093 -0.778
67 Fe 1 16.000 10.440 6.348 4.092 -0.789
68 Fe 1 16.000 10.435 6.340 4.094 -0.775
69 Fe 1 16.000 10.440 6.347 4.093 -0.787
70 Fe 2 16.000 6.345 10.439 -4.094 -0.783
71 Fe 2 16.000 6.351 10.440 -4.089 -0.791
72 Fe 2 16.000 6.345 10.438 -4.093 -0.783
73 O 3 6.000 2.739 2.741 -0.002 0.520
74 O 3 6.000 2.736 2.738 -0.002 0.526
75 O 3 6.000 2.744 2.743 0.001 0.513
76 O 3 6.000 2.739 2.734 0.004 0.527
77 O 3 6.000 2.741 2.741 0.000 0.519
78 O 3 6.000 2.741 2.737 0.003 0.522
79 O 3 6.000 2.746 2.739 0.007 0.515
80 O 3 6.000 2.741 2.740 0.001 0.518
81 O 3 6.000 2.742 2.746 -0.004 0.513
82 O 3 6.000 2.737 2.735 0.002 0.528
83 O 3 6.000 2.740 2.736 0.004 0.525
84 O 3 6.000 2.743 2.740 0.003 0.517
85 O 3 6.000 2.740 2.735 0.005 0.525
86 O 3 6.000 2.738 2.740 -0.003 0.522
87 O 3 6.000 2.741 2.736 0.005 0.523
88 O 3 6.000 2.742 2.738 0.005 0.520
89 O 3 6.000 2.733 2.739 -0.006 0.529
90 O 3 6.000 2.749 2.733 0.015 0.518
91 Fe 1 16.000 10.414 6.392 4.022 -0.807
92 Fe 1 16.000 10.439 6.346 4.093 -0.786
93 Fe 1 16.000 10.439 6.344 4.095 -0.784
94 Fe 2 16.000 6.346 10.438 -4.091 -0.784
95 Fe 2 16.000 6.337 10.431 -4.094 -0.768
96 Fe 2 16.000 6.339 10.435 -4.096 -0.773
97 Fe 1 16.000 10.436 6.344 4.091 -0.780
98 Fe 1 16.000 10.435 6.339 4.096 -0.774
99 Fe 1 16.000 10.436 6.341 4.094 -0.777
100 Fe 2 16.000 6.336 10.429 -4.092 -0.765
101 Fe 2 16.000 6.348 10.439 -4.092 -0.787
102 Fe 2 16.000 6.345 10.440 -4.095 -0.784
103 O 3 6.000 2.740 2.737 0.002 0.523
104 O 3 6.000 2.738 2.732 0.006 0.530
105 O 3 6.000 2.743 2.745 -0.002 0.512
106 O 3 6.000 2.739 2.733 0.006 0.528
107 O 3 6.000 2.742 2.738 0.005 0.520
108 O 3 6.000 2.735 2.748 -0.012 0.517
109 O 3 6.000 2.735 2.737 -0.002 0.528
110 O 3 6.000 2.736 2.737 -0.000 0.527
111 O 3 6.000 2.739 2.744 -0.005 0.517
112 O 3 6.000 2.743 2.732 0.010 0.525
113 O 3 6.000 2.739 2.736 0.003 0.526
114 O 3 6.000 2.743 2.743 -0.000 0.515
115 O 3 6.000 2.736 2.737 -0.000 0.527
116 O 3 6.000 2.737 2.741 -0.005 0.522
117 O 3 6.000 2.742 2.734 0.008 0.524
118 O 3 6.000 2.734 2.743 -0.009 0.524
119 O 3 6.000 2.743 2.739 0.005 0.518
120 O 3 6.000 2.745 2.739 0.006 0.516
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.976668910730041
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.02157808 -7081.9610267160 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.02821870 -7082.0624069574 -1.01E-01
3 Broy./Diag. 0.50E+00 6.1 0.01628960 -7081.8874784818 1.75E-01
4 Broy./Diag. 0.50E+00 6.1 0.00515563 -7082.0082679293 -1.21E-01
5 Broy./Diag. 0.50E+00 6.1 0.00171718 -7081.9562469362 5.20E-02
6 Broy./Diag. 0.50E+00 6.1 0.00091902 -7081.9633274064 -7.08E-03
7 Broy./Diag. 0.50E+00 6.2 0.00037332 -7081.9731428962 -9.82E-03
8 Broy./Diag. 0.50E+00 6.2 0.00030767 -7081.9670670315 6.08E-03
9 Broy./Diag. 0.50E+00 6.2 0.00015114 -7081.9692726703 -2.21E-03
10 Broy./Diag. 0.50E+00 6.3 0.00010019 -7081.9689257623 3.47E-04
11 Broy./Diag. 0.50E+00 6.3 0.00005664 -7081.9684784645 4.47E-04
12 Broy./Diag. 0.50E+00 6.3 0.00004487 -7081.9690070273 -5.29E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001517 -7081.9687147714 2.92E-04
14 Broy./Diag. 0.50E+00 6.3 0.00001224 -7081.9688286717 -1.14E-04
15 Broy./Diag. 0.50E+00 6.3 0.00000375 -7081.9687959279 3.27E-05
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1199.9213482801 0.0786517199
Core density on regular grids: 1199.9978072471 -0.0021927529
Total charge density on r-space grids: 0.0764589671
Total charge density g-space grids: 0.0764589671
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.40425829408377
Hartree energy: 2880.43878752909040
Exchange-correlation energy: -891.98871820567797
DFT+U energy: 3.89942710497332
Total energy: -7081.96879592790538
outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -7081.9687959279
outer SCF loop converged in 1 iterations or 15 steps
CDFT SCF iter = 1 RMS gradient = 0.69E-02 energy = -7081.9687959279
CDFT SCF loop converged in 1 iterations or 15 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940807867298
Deviation from target : -6.892E-03
Strength of constraint : 0.011860974996
------------------------------------------------------------------------
Integrated absolute spin density : 203.5790814897
Ideal and single determinant S**2 : 0.000000 112.400163
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.436 6.341 4.095 -0.778
2 Fe 1 16.000 10.436 6.344 4.092 -0.781
3 Fe 1 16.000 10.438 6.343 4.095 -0.780
4 Fe 2 16.000 6.341 10.436 -4.095 -0.777
5 Fe 2 16.000 6.343 10.438 -4.094 -0.781
6 Fe 2 16.000 6.346 10.439 -4.093 -0.786
7 Fe 1 16.000 10.435 6.342 4.093 -0.777
8 Fe 1 16.000 10.440 6.346 4.094 -0.786
9 Fe 1 16.000 10.437 6.342 4.095 -0.778
10 Fe 2 16.000 6.341 10.436 -4.094 -0.777
11 Fe 2 16.000 6.348 10.440 -4.093 -0.788
12 Fe 2 16.000 6.344 10.437 -4.093 -0.781
13 O 3 6.000 2.740 2.739 0.002 0.521
14 O 3 6.000 2.737 2.738 -0.001 0.526
15 O 3 6.000 2.743 2.738 0.005 0.519
16 O 3 6.000 2.732 2.748 -0.016 0.519
17 O 3 6.000 2.738 2.739 -0.001 0.523
18 O 3 6.000 2.740 2.737 0.004 0.523
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.740 2.739 0.001 0.522
21 O 3 6.000 2.744 2.736 0.008 0.520
22 O 3 6.000 2.741 2.735 0.006 0.524
23 O 3 6.000 2.737 2.736 0.001 0.528
24 O 3 6.000 2.743 2.737 0.006 0.520
25 O 3 6.000 2.738 2.738 0.001 0.524
26 O 3 6.000 2.742 2.732 0.010 0.526
27 O 3 6.000 2.743 2.738 0.005 0.520
28 O 3 6.000 2.740 2.739 0.001 0.521
29 O 3 6.000 2.743 2.739 0.004 0.519
30 O 3 6.000 2.739 2.745 -0.005 0.516
31 Fe 1 16.000 10.434 6.340 4.094 -0.774
32 Fe 1 16.000 10.436 6.345 4.092 -0.781
33 Fe 1 16.000 10.438 6.346 4.092 -0.785
34 Fe 2 16.000 6.349 10.438 -4.089 -0.787
35 Fe 2 16.000 6.341 10.436 -4.096 -0.777
36 Fe 2 16.000 6.344 10.438 -4.095 -0.782
37 Fe 1 16.000 10.439 6.345 4.094 -0.784
38 Fe 1 16.000 10.436 6.344 4.092 -0.779
39 Fe 1 16.000 10.430 6.333 4.097 -0.762
40 Fe 2 16.000 6.341 10.434 -4.093 -0.775
41 Fe 2 16.000 6.346 10.439 -4.093 -0.784
42 Fe 2 16.000 6.339 10.434 -4.095 -0.773
43 O 3 6.000 2.737 2.736 0.001 0.527
44 O 3 6.000 2.740 2.735 0.005 0.525
45 O 3 6.000 2.731 2.756 -0.025 0.513
46 O 3 6.000 2.746 2.738 0.008 0.516
47 O 3 6.000 2.742 2.736 0.005 0.522
48 O 3 6.000 2.739 2.734 0.005 0.526
49 O 3 6.000 2.736 2.737 -0.001 0.527
50 O 3 6.000 2.738 2.744 -0.006 0.518
51 O 3 6.000 2.748 2.734 0.014 0.517
52 O 3 6.000 2.737 2.739 -0.002 0.523
53 O 3 6.000 2.746 2.741 0.005 0.513
54 O 3 6.000 2.731 2.759 -0.028 0.509
55 O 3 6.000 2.745 2.736 0.010 0.519
56 O 3 6.000 2.736 2.740 -0.003 0.524
57 O 3 6.000 2.734 2.745 -0.011 0.520
58 O 3 6.000 2.742 2.736 0.006 0.522
59 O 3 6.000 2.739 2.737 0.002 0.524
60 O 3 6.000 2.741 2.743 -0.002 0.516
61 Fe 1 16.000 10.439 6.345 4.094 -0.783
62 Fe 1 16.000 10.436 6.344 4.093 -0.780
63 Fe 1 16.000 10.430 6.334 4.096 -0.763
64 Fe 2 16.000 6.348 10.439 -4.091 -0.786
65 Fe 2 16.000 6.343 10.438 -4.095 -0.781
66 Fe 2 16.000 6.342 10.435 -4.093 -0.777
67 Fe 1 16.000 10.440 6.348 4.092 -0.787
68 Fe 1 16.000 10.435 6.341 4.094 -0.776
69 Fe 1 16.000 10.439 6.346 4.093 -0.786
70 Fe 2 16.000 6.345 10.439 -4.094 -0.784
71 Fe 2 16.000 6.350 10.440 -4.090 -0.790
72 Fe 2 16.000 6.345 10.437 -4.093 -0.782
73 O 3 6.000 2.739 2.741 -0.002 0.520
74 O 3 6.000 2.736 2.738 -0.002 0.526
75 O 3 6.000 2.744 2.743 0.001 0.513
76 O 3 6.000 2.739 2.735 0.004 0.526
77 O 3 6.000 2.740 2.740 0.000 0.519
78 O 3 6.000 2.741 2.738 0.003 0.522
79 O 3 6.000 2.745 2.738 0.007 0.516
80 O 3 6.000 2.741 2.740 0.001 0.519
81 O 3 6.000 2.742 2.745 -0.004 0.513
82 O 3 6.000 2.737 2.736 0.001 0.527
83 O 3 6.000 2.740 2.736 0.004 0.525
84 O 3 6.000 2.742 2.740 0.002 0.517
85 O 3 6.000 2.740 2.736 0.004 0.524
86 O 3 6.000 2.737 2.741 -0.003 0.522
87 O 3 6.000 2.741 2.736 0.005 0.523
88 O 3 6.000 2.741 2.738 0.004 0.521
89 O 3 6.000 2.733 2.739 -0.006 0.528
90 O 3 6.000 2.748 2.734 0.014 0.518
91 Fe 1 16.000 10.411 6.398 4.013 -0.808
92 Fe 1 16.000 10.439 6.345 4.094 -0.783
93 Fe 1 16.000 10.439 6.343 4.095 -0.782
94 Fe 2 16.000 6.346 10.438 -4.092 -0.784
95 Fe 2 16.000 6.338 10.432 -4.095 -0.770
96 Fe 2 16.000 6.339 10.435 -4.096 -0.774
97 Fe 1 16.000 10.436 6.344 4.092 -0.780
98 Fe 1 16.000 10.436 6.340 4.096 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.777
100 Fe 2 16.000 6.338 10.430 -4.092 -0.768
101 Fe 2 16.000 6.348 10.439 -4.092 -0.787
102 Fe 2 16.000 6.344 10.439 -4.095 -0.783
103 O 3 6.000 2.740 2.737 0.003 0.523
104 O 3 6.000 2.739 2.732 0.007 0.529
105 O 3 6.000 2.743 2.745 -0.002 0.512
106 O 3 6.000 2.739 2.734 0.005 0.527
107 O 3 6.000 2.742 2.737 0.005 0.521
108 O 3 6.000 2.735 2.747 -0.012 0.518
109 O 3 6.000 2.736 2.737 -0.001 0.527
110 O 3 6.000 2.737 2.736 0.001 0.526
111 O 3 6.000 2.739 2.743 -0.004 0.518
112 O 3 6.000 2.744 2.731 0.013 0.525
113 O 3 6.000 2.739 2.736 0.003 0.526
114 O 3 6.000 2.743 2.743 0.000 0.515
115 O 3 6.000 2.738 2.736 0.003 0.526
116 O 3 6.000 2.737 2.741 -0.004 0.522
117 O 3 6.000 2.741 2.735 0.006 0.525
118 O 3 6.000 2.734 2.742 -0.008 0.523
119 O 3 6.000 2.743 2.738 0.004 0.519
120 O 3 6.000 2.745 2.739 0.006 0.516
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.977376736466795
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.029797 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.353060 DX (ACCEPTED )= 0.250000 ***
*******************************************************************************
-------- Informations at step = 8 ------------
Optimization Method = CG
Total Energy = -7081.9773767365
Real energy change = -0.0049091327
Decrease in energy = YES
Used time = 2172.857
Convergence check :
Max. step size = 0.0483392033
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0131761569
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0057614101
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0015704281
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.02066846 -7081.9589602910 -7.08E+03
2 Broy./Diag. 0.50E+00 7.9 0.02547156 -7081.9273785588 3.16E-02
3 Broy./Diag. 0.50E+00 6.1 0.01237303 -7082.0584071980 -1.31E-01
4 Broy./Diag. 0.50E+00 6.1 0.00370387 -7081.9657478050 9.27E-02
5 Broy./Diag. 0.50E+00 6.1 0.00136565 -7081.9664429054 -6.95E-04
6 Broy./Diag. 0.50E+00 6.1 0.00087418 -7081.9777225068 -1.13E-02
7 Broy./Diag. 0.50E+00 6.2 0.00027502 -7081.9637189555 1.40E-02
8 Broy./Diag. 0.50E+00 6.2 0.00024706 -7081.9726010908 -8.88E-03
9 Broy./Diag. 0.50E+00 6.2 0.00012932 -7081.9707883251 1.81E-03
10 Broy./Diag. 0.50E+00 6.3 0.00008714 -7081.9697503280 1.04E-03
11 Broy./Diag. 0.50E+00 6.3 0.00003980 -7081.9712524311 -1.50E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002134 -7081.9700743194 1.18E-03
13 Broy./Diag. 0.50E+00 6.3 0.00001966 -7081.9702113959 -1.37E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000597 -7081.9704502475 -2.39E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213041258 0.0786958742
Core density on regular grids: 1199.9978057299 -0.0021942701
Total charge density on r-space grids: 0.0765016041
Total charge density g-space grids: 0.0765016041
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39946754743050
Hartree energy: 2880.43892179587692
Exchange-correlation energy: -891.98626883623683
DFT+U energy: 3.90009079667214
Total energy: -7081.97045024746058
outer SCF iter = 1 RMS gradient = 0.60E-05 energy = -7081.9704502475
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.15E-01 energy = -7081.9704502475
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933173476274
Deviation from target : -1.453E-02
Strength of constraint : 0.013261826931
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00001120 -7081.9703325500 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00000861 -7081.9704296420 -9.71E-05
*** SCF run converged in 2 steps ***
Electronic density on regular grids: -1199.9213046156 0.0786953844
Core density on regular grids: 1199.9978057299 -0.0021942701
Total charge density on r-space grids: 0.0765011143
Total charge density g-space grids: 0.0765011143
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39721672199084
Hartree energy: 2880.44218189655112
Exchange-correlation energy: -891.98693561935806
DFT+U energy: 3.89958032072115
Total energy: -7081.97042964196589
outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -7081.9704296420
outer SCF loop converged in 1 iterations or 2 steps
CDFT SCF iter = 2 RMS gradient = 0.37E-03 energy = -7081.9704296420
CDFT SCF loop converged in 2 iterations or 54 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947331319228
Deviation from target : -3.687E-04
Strength of constraint : 0.011009282072
------------------------------------------------------------------------
Integrated absolute spin density : 203.5721413722
Ideal and single determinant S**2 : 0.000000 112.400567
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.434 6.341 4.093 -0.775
3 Fe 1 16.000 10.437 6.344 4.092 -0.781
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.347 10.441 -4.094 -0.788
6 Fe 2 16.000 6.341 10.435 -4.094 -0.776
7 Fe 1 16.000 10.434 6.340 4.094 -0.775
8 Fe 1 16.000 10.440 6.346 4.093 -0.786
9 Fe 1 16.000 10.434 6.340 4.094 -0.773
10 Fe 2 16.000 6.344 10.436 -4.093 -0.780
11 Fe 2 16.000 6.343 10.437 -4.094 -0.779
12 Fe 2 16.000 6.341 10.435 -4.094 -0.777
13 O 3 6.000 2.739 2.739 -0.001 0.522
14 O 3 6.000 2.735 2.735 -0.000 0.530
15 O 3 6.000 2.744 2.741 0.003 0.515
16 O 3 6.000 2.733 2.745 -0.012 0.522
17 O 3 6.000 2.741 2.742 -0.001 0.517
18 O 3 6.000 2.738 2.738 0.000 0.524
19 O 3 6.000 2.736 2.738 -0.002 0.526
20 O 3 6.000 2.738 2.742 -0.003 0.520
21 O 3 6.000 2.743 2.738 0.004 0.519
22 O 3 6.000 2.739 2.735 0.003 0.526
23 O 3 6.000 2.741 2.736 0.005 0.523
24 O 3 6.000 2.742 2.738 0.004 0.520
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.739 0.002 0.520
27 O 3 6.000 2.743 2.739 0.004 0.519
28 O 3 6.000 2.741 2.739 0.002 0.521
29 O 3 6.000 2.741 2.740 0.001 0.519
30 O 3 6.000 2.741 2.741 0.000 0.518
31 Fe 1 16.000 10.439 6.344 4.095 -0.783
32 Fe 1 16.000 10.434 6.340 4.094 -0.775
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.345 10.437 -4.092 -0.782
35 Fe 2 16.000 6.347 10.439 -4.092 -0.786
36 Fe 2 16.000 6.340 10.434 -4.094 -0.774
37 Fe 1 16.000 10.431 6.335 4.096 -0.766
38 Fe 1 16.000 10.439 6.347 4.092 -0.787
39 Fe 1 16.000 10.436 6.343 4.093 -0.778
40 Fe 2 16.000 6.348 10.440 -4.092 -0.789
41 Fe 2 16.000 6.347 10.439 -4.092 -0.786
42 Fe 2 16.000 6.341 10.433 -4.092 -0.774
43 O 3 6.000 2.741 2.736 0.005 0.523
44 O 3 6.000 2.740 2.734 0.006 0.526
45 O 3 6.000 2.735 2.744 -0.008 0.521
46 O 3 6.000 2.742 2.740 0.002 0.518
47 O 3 6.000 2.744 2.735 0.009 0.521
48 O 3 6.000 2.734 2.737 -0.003 0.529
49 O 3 6.000 2.740 2.743 -0.003 0.518
50 O 3 6.000 2.741 2.738 0.003 0.522
51 O 3 6.000 2.741 2.737 0.003 0.522
52 O 3 6.000 2.738 2.739 -0.001 0.524
53 O 3 6.000 2.743 2.739 0.004 0.519
54 O 3 6.000 2.736 2.745 -0.009 0.519
55 O 3 6.000 2.743 2.738 0.004 0.519
56 O 3 6.000 2.738 2.740 -0.002 0.522
57 O 3 6.000 2.731 2.740 -0.009 0.529
58 O 3 6.000 2.742 2.733 0.009 0.525
59 O 3 6.000 2.735 2.739 -0.004 0.526
60 O 3 6.000 2.741 2.741 0.000 0.519
61 Fe 1 16.000 10.436 6.342 4.094 -0.778
62 Fe 1 16.000 10.436 6.342 4.095 -0.778
63 Fe 1 16.000 10.437 6.344 4.093 -0.782
64 Fe 2 16.000 6.345 10.438 -4.093 -0.784
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.340 10.434 -4.094 -0.774
67 Fe 1 16.000 10.436 6.342 4.094 -0.778
68 Fe 1 16.000 10.438 6.344 4.093 -0.782
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.346 10.440 -4.094 -0.786
71 Fe 2 16.000 6.344 10.438 -4.093 -0.782
72 Fe 2 16.000 6.340 10.434 -4.094 -0.774
73 O 3 6.000 2.739 2.739 -0.000 0.521
74 O 3 6.000 2.736 2.740 -0.004 0.525
75 O 3 6.000 2.739 2.743 -0.004 0.518
76 O 3 6.000 2.742 2.740 0.002 0.519
77 O 3 6.000 2.739 2.737 0.002 0.524
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.739 2.737 0.003 0.524
80 O 3 6.000 2.739 2.740 -0.000 0.521
81 O 3 6.000 2.741 2.743 -0.001 0.516
82 O 3 6.000 2.736 2.738 -0.002 0.526
83 O 3 6.000 2.742 2.734 0.008 0.524
84 O 3 6.000 2.740 2.741 -0.001 0.519
85 O 3 6.000 2.739 2.741 -0.003 0.520
86 O 3 6.000 2.737 2.744 -0.006 0.519
87 O 3 6.000 2.740 2.738 0.002 0.522
88 O 3 6.000 2.736 2.741 -0.005 0.523
89 O 3 6.000 2.738 2.743 -0.005 0.519
90 O 3 6.000 2.741 2.736 0.005 0.522
91 Fe 1 16.000 10.414 6.394 4.020 -0.808
92 Fe 1 16.000 10.431 6.336 4.096 -0.767
93 Fe 1 16.000 10.435 6.340 4.095 -0.774
94 Fe 2 16.000 6.344 10.438 -4.094 -0.782
95 Fe 2 16.000 6.345 10.440 -4.095 -0.785
96 Fe 2 16.000 6.341 10.434 -4.093 -0.776
97 Fe 1 16.000 10.436 6.343 4.094 -0.779
98 Fe 1 16.000 10.444 6.349 4.094 -0.793
99 Fe 1 16.000 10.437 6.344 4.093 -0.781
100 Fe 2 16.000 6.349 10.439 -4.090 -0.787
101 Fe 2 16.000 6.347 10.440 -4.092 -0.787
102 Fe 2 16.000 6.339 10.433 -4.094 -0.773
103 O 3 6.000 2.744 2.735 0.009 0.520
104 O 3 6.000 2.739 2.737 0.002 0.524
105 O 3 6.000 2.744 2.743 0.001 0.513
106 O 3 6.000 2.741 2.740 0.001 0.519
107 O 3 6.000 2.738 2.739 -0.001 0.522
108 O 3 6.000 2.733 2.742 -0.009 0.525
109 O 3 6.000 2.741 2.739 0.002 0.521
110 O 3 6.000 2.744 2.738 0.006 0.519
111 O 3 6.000 2.743 2.738 0.005 0.518
112 O 3 6.000 2.748 2.732 0.016 0.521
113 O 3 6.000 2.741 2.736 0.005 0.524
114 O 3 6.000 2.744 2.743 0.001 0.513
115 O 3 6.000 2.748 2.735 0.014 0.517
116 O 3 6.000 2.740 2.740 -0.000 0.520
117 O 3 6.000 2.734 2.739 -0.005 0.527
118 O 3 6.000 2.739 2.741 -0.002 0.520
119 O 3 6.000 2.741 2.738 0.003 0.521
120 O 3 6.000 2.741 2.739 0.002 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.978891019124603
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.01785322 -7081.9551903167 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.01391892 -7082.2792981893 -3.24E-01
3 Broy./Diag. 0.50E+00 6.1 0.00720073 -7081.5389559447 7.40E-01
4 Broy./Diag. 0.50E+00 6.1 0.00227761 -7082.0367829731 -4.98E-01
5 Broy./Diag. 0.50E+00 6.1 0.00126271 -7081.9746920703 6.21E-02
6 Broy./Diag. 0.50E+00 6.1 0.00078788 -7081.9492819743 2.54E-02
7 Broy./Diag. 0.50E+00 6.2 0.00047843 -7081.9864715319 -3.72E-02
8 Broy./Diag. 0.50E+00 6.2 0.00018115 -7081.9637674340 2.27E-02
9 Broy./Diag. 0.50E+00 6.2 0.00010411 -7081.9703652596 -6.60E-03
10 Broy./Diag. 0.50E+00 6.3 0.00005079 -7081.9730120587 -2.65E-03
11 Broy./Diag. 0.50E+00 6.3 0.00004973 -7081.9701405187 2.87E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002214 -7081.9703630089 -2.22E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001764 -7081.9705878533 -2.25E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000435 -7081.9705673098 2.05E-05
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213354291 0.0786645709
Core density on regular grids: 1199.9978052841 -0.0021947159
Total charge density on r-space grids: 0.0764698549
Total charge density g-space grids: 0.0764698549
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39554442284225
Hartree energy: 2880.44393708929601
Exchange-correlation energy: -891.98702216459992
DFT+U energy: 3.89939033543217
Total energy: -7081.97056730979966
outer SCF iter = 1 RMS gradient = 0.43E-05 energy = -7081.9705673098
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.51E-02 energy = -7081.9705673098
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.952810483475
Deviation from target : 5.110E-03
Strength of constraint : 0.010157589148
------------------------------------------------------------------------
Integrated absolute spin density : 203.5770825278
Ideal and single determinant S**2 : 0.000000 112.403342
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.345 4.094 -0.783
2 Fe 1 16.000 10.434 6.341 4.093 -0.775
3 Fe 1 16.000 10.437 6.345 4.093 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.781
5 Fe 2 16.000 6.347 10.441 -4.094 -0.788
6 Fe 2 16.000 6.341 10.435 -4.094 -0.775
7 Fe 1 16.000 10.435 6.341 4.094 -0.776
8 Fe 1 16.000 10.440 6.346 4.093 -0.786
9 Fe 1 16.000 10.434 6.340 4.094 -0.774
10 Fe 2 16.000 6.343 10.436 -4.093 -0.780
11 Fe 2 16.000 6.343 10.437 -4.094 -0.780
12 Fe 2 16.000 6.341 10.436 -4.095 -0.777
13 O 3 6.000 2.739 2.740 -0.001 0.522
14 O 3 6.000 2.735 2.735 -0.000 0.530
15 O 3 6.000 2.743 2.742 0.002 0.515
16 O 3 6.000 2.734 2.744 -0.011 0.522
17 O 3 6.000 2.741 2.742 -0.001 0.518
18 O 3 6.000 2.738 2.739 -0.000 0.523
19 O 3 6.000 2.736 2.738 -0.002 0.526
20 O 3 6.000 2.738 2.742 -0.004 0.520
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.739 2.736 0.003 0.525
23 O 3 6.000 2.742 2.736 0.006 0.522
24 O 3 6.000 2.742 2.738 0.003 0.520
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.740 0.001 0.519
27 O 3 6.000 2.742 2.739 0.003 0.519
28 O 3 6.000 2.741 2.739 0.001 0.520
29 O 3 6.000 2.741 2.740 0.000 0.519
30 O 3 6.000 2.741 2.740 0.000 0.519
31 Fe 1 16.000 10.439 6.344 4.094 -0.783
32 Fe 1 16.000 10.434 6.340 4.094 -0.775
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.437 -4.093 -0.781
35 Fe 2 16.000 6.347 10.439 -4.092 -0.786
36 Fe 2 16.000 6.340 10.434 -4.094 -0.774
37 Fe 1 16.000 10.431 6.336 4.096 -0.767
38 Fe 1 16.000 10.439 6.347 4.092 -0.786
39 Fe 1 16.000 10.437 6.344 4.093 -0.781
40 Fe 2 16.000 6.348 10.440 -4.093 -0.788
41 Fe 2 16.000 6.347 10.439 -4.092 -0.786
42 Fe 2 16.000 6.342 10.434 -4.092 -0.776
43 O 3 6.000 2.741 2.736 0.005 0.522
44 O 3 6.000 2.740 2.734 0.005 0.526
45 O 3 6.000 2.736 2.742 -0.006 0.521
46 O 3 6.000 2.741 2.740 0.001 0.519
47 O 3 6.000 2.744 2.735 0.009 0.522
48 O 3 6.000 2.734 2.738 -0.004 0.529
49 O 3 6.000 2.740 2.743 -0.003 0.517
50 O 3 6.000 2.741 2.737 0.004 0.522
51 O 3 6.000 2.740 2.738 0.002 0.522
52 O 3 6.000 2.738 2.739 -0.001 0.523
53 O 3 6.000 2.742 2.738 0.004 0.519
54 O 3 6.000 2.738 2.743 -0.005 0.519
55 O 3 6.000 2.742 2.738 0.004 0.520
56 O 3 6.000 2.738 2.740 -0.002 0.522
57 O 3 6.000 2.732 2.740 -0.008 0.528
58 O 3 6.000 2.742 2.733 0.009 0.526
59 O 3 6.000 2.735 2.740 -0.005 0.526
60 O 3 6.000 2.741 2.741 0.000 0.519
61 Fe 1 16.000 10.437 6.342 4.094 -0.779
62 Fe 1 16.000 10.436 6.342 4.095 -0.778
63 Fe 1 16.000 10.438 6.345 4.093 -0.784
64 Fe 2 16.000 6.345 10.438 -4.093 -0.782
65 Fe 2 16.000 6.344 10.438 -4.093 -0.782
66 Fe 2 16.000 6.340 10.434 -4.094 -0.774
67 Fe 1 16.000 10.436 6.342 4.094 -0.778
68 Fe 1 16.000 10.438 6.345 4.093 -0.782
69 Fe 1 16.000 10.436 6.342 4.095 -0.778
70 Fe 2 16.000 6.346 10.440 -4.094 -0.785
71 Fe 2 16.000 6.343 10.437 -4.094 -0.781
72 Fe 2 16.000 6.340 10.434 -4.095 -0.774
73 O 3 6.000 2.739 2.739 -0.000 0.522
74 O 3 6.000 2.736 2.740 -0.004 0.524
75 O 3 6.000 2.739 2.743 -0.003 0.518
76 O 3 6.000 2.741 2.740 0.001 0.519
77 O 3 6.000 2.739 2.736 0.003 0.524
78 O 3 6.000 2.740 2.739 0.001 0.520
79 O 3 6.000 2.739 2.737 0.002 0.524
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.741 2.742 -0.001 0.517
82 O 3 6.000 2.737 2.738 -0.001 0.525
83 O 3 6.000 2.742 2.734 0.008 0.524
84 O 3 6.000 2.740 2.741 -0.001 0.519
85 O 3 6.000 2.738 2.742 -0.003 0.520
86 O 3 6.000 2.737 2.744 -0.007 0.519
87 O 3 6.000 2.740 2.738 0.002 0.522
88 O 3 6.000 2.736 2.741 -0.006 0.523
89 O 3 6.000 2.738 2.743 -0.004 0.519
90 O 3 6.000 2.740 2.737 0.004 0.523
91 Fe 1 16.000 10.415 6.389 4.026 -0.804
92 Fe 1 16.000 10.431 6.336 4.096 -0.767
93 Fe 1 16.000 10.434 6.339 4.095 -0.774
94 Fe 2 16.000 6.343 10.438 -4.095 -0.781
95 Fe 2 16.000 6.345 10.440 -4.095 -0.785
96 Fe 2 16.000 6.342 10.435 -4.092 -0.777
97 Fe 1 16.000 10.436 6.343 4.094 -0.779
98 Fe 1 16.000 10.443 6.349 4.094 -0.792
99 Fe 1 16.000 10.437 6.344 4.093 -0.782
100 Fe 2 16.000 6.349 10.439 -4.090 -0.788
101 Fe 2 16.000 6.347 10.439 -4.093 -0.786
102 Fe 2 16.000 6.339 10.433 -4.094 -0.773
103 O 3 6.000 2.745 2.736 0.009 0.519
104 O 3 6.000 2.739 2.737 0.002 0.524
105 O 3 6.000 2.744 2.743 0.001 0.514
106 O 3 6.000 2.741 2.741 0.000 0.518
107 O 3 6.000 2.738 2.739 -0.001 0.522
108 O 3 6.000 2.734 2.742 -0.008 0.525
109 O 3 6.000 2.740 2.739 0.002 0.521
110 O 3 6.000 2.744 2.737 0.007 0.519
111 O 3 6.000 2.743 2.738 0.005 0.519
112 O 3 6.000 2.747 2.731 0.016 0.522
113 O 3 6.000 2.741 2.736 0.004 0.523
114 O 3 6.000 2.744 2.743 0.001 0.514
115 O 3 6.000 2.749 2.735 0.013 0.516
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.733 2.739 -0.006 0.527
118 O 3 6.000 2.740 2.740 -0.001 0.520
119 O 3 6.000 2.741 2.738 0.003 0.521
120 O 3 6.000 2.741 2.739 0.002 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.979260926834286
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.035690 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.084195 DX (ACCEPTED )= 0.084195 ***
*******************************************************************************
-------- Informations at step = 9 ------------
Optimization Method = CG
Total Energy = -7081.9792609268
Real energy change = -0.0018841904
Decrease in energy = YES
Used time = 655.683
Convergence check :
Max. step size = 0.0147254926
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0044374918
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0062420870
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0018810379
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.01163431 -7081.9631079937 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01108465 -7081.9327825392 3.03E-02
3 Broy./Diag. 0.50E+00 6.1 0.00553028 -7082.0674831743 -1.35E-01
4 Broy./Diag. 0.50E+00 6.1 0.00182142 -7081.9547100396 1.13E-01
5 Broy./Diag. 0.50E+00 6.1 0.00111195 -7081.9738064511 -1.91E-02
6 Broy./Diag. 0.50E+00 6.1 0.00053841 -7081.9754951191 -1.69E-03
7 Broy./Diag. 0.50E+00 6.2 0.00033955 -7081.9638229283 1.17E-02
8 Broy./Diag. 0.50E+00 6.3 0.00018549 -7081.9755810786 -1.18E-02
9 Broy./Diag. 0.50E+00 6.2 0.00008415 -7081.9699563719 5.62E-03
10 Broy./Diag. 0.50E+00 6.3 0.00004023 -7081.9704399297 -4.84E-04
11 Broy./Diag. 0.50E+00 6.3 0.00002156 -7081.9714714042 -1.03E-03
12 Broy./Diag. 0.50E+00 6.3 0.00001409 -7081.9704907908 9.81E-04
13 Broy./Diag. 0.50E+00 6.3 0.00000814 -7081.9707439442 -2.53E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9212810137 0.0787189863
Core density on regular grids: 1199.9978063094 -0.0021936906
Total charge density on r-space grids: 0.0765252957
Total charge density g-space grids: 0.0765252957
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39393249512250
Hartree energy: 2880.44554240654134
Exchange-correlation energy: -891.98706746498192
DFT+U energy: 3.89921638129459
Total energy: -7081.97074394415813
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9707439442
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9707439442
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958568466943
Deviation from target : 1.087E-02
Strength of constraint : 0.009305896224
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00098238 -7081.9707508189 -7.08E+03
2 Broy./Diag. 0.50E+00 6.4 0.00073422 -7081.9491745419 2.16E-02
3 Broy./Diag. 0.50E+00 6.3 0.00036149 -7081.9821275803 -3.30E-02
4 Broy./Diag. 0.50E+00 6.3 0.00008509 -7081.9871858646 -5.06E-03
5 Broy./Diag. 0.50E+00 6.3 0.00015394 -7081.9874424691 -2.57E-04
6 Broy./Diag. 0.50E+00 6.3 0.00002715 -7081.9898148560 -2.37E-03
7 Broy./Diag. 0.50E+00 6.3 0.00006503 -7081.9884813754 1.33E-03
8 Broy./Diag. 0.50E+00 6.4 0.00003183 -7081.9857100931 2.77E-03
9 Broy./Diag. 0.50E+00 6.3 0.00003250 -7081.9827981446 2.91E-03
10 Broy./Diag. 0.50E+00 6.3 0.00022104 -7081.9782328635 4.57E-03
11 Broy./Diag. 0.50E+00 6.3 0.00048222 -7081.9642101942 1.40E-02
12 Broy./Diag. 0.50E+00 6.3 0.00018006 -7081.9484564139 1.58E-02
13 Broy./Diag. 0.50E+00 6.3 0.00007151 -7081.9447302312 3.73E-03
14 Broy./Diag. 0.50E+00 6.3 0.00000652 -7081.9428585408 1.87E-03
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9212808544 0.0787191456
Core density on regular grids: 1199.9978063094 -0.0021936906
Total charge density on r-space grids: 0.0765254549
Total charge density g-space grids: 0.0765254549
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.41699335348676
Hartree energy: 2880.44483132294135
Exchange-correlation energy: -891.98300524656884
DFT+U energy: 3.90081835664369
Total energy: -7081.94285854082864
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9428585408
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 2 RMS gradient = 0.24E-02 energy = -7081.9428585408
CDFT SCF loop converged in 2 iterations or 140 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945258739862
Deviation from target : -2.441E-03
Strength of constraint : 0.011233694798
------------------------------------------------------------------------
Integrated absolute spin density : 203.5563980362
Ideal and single determinant S**2 : 0.000000 112.394590
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.346 4.092 -0.785
2 Fe 1 16.000 10.435 6.342 4.092 -0.777
3 Fe 1 16.000 10.438 6.346 4.092 -0.784
4 Fe 2 16.000 6.344 10.438 -4.094 -0.782
5 Fe 2 16.000 6.346 10.440 -4.094 -0.787
6 Fe 2 16.000 6.340 10.434 -4.095 -0.774
7 Fe 1 16.000 10.436 6.342 4.094 -0.778
8 Fe 1 16.000 10.439 6.347 4.092 -0.787
9 Fe 1 16.000 10.434 6.341 4.093 -0.775
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.342 10.437 -4.095 -0.779
12 Fe 2 16.000 6.341 10.436 -4.095 -0.776
13 O 3 6.000 2.739 2.740 -0.000 0.521
14 O 3 6.000 2.735 2.735 -0.000 0.530
15 O 3 6.000 2.743 2.742 0.000 0.515
16 O 3 6.000 2.735 2.744 -0.009 0.522
17 O 3 6.000 2.740 2.741 -0.001 0.519
18 O 3 6.000 2.738 2.739 -0.001 0.522
19 O 3 6.000 2.736 2.738 -0.001 0.526
20 O 3 6.000 2.737 2.742 -0.005 0.521
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.739 2.736 0.002 0.525
23 O 3 6.000 2.743 2.736 0.007 0.521
24 O 3 6.000 2.742 2.739 0.003 0.520
25 O 3 6.000 2.740 2.737 0.003 0.522
26 O 3 6.000 2.741 2.741 0.000 0.518
27 O 3 6.000 2.742 2.739 0.003 0.519
28 O 3 6.000 2.741 2.739 0.001 0.520
29 O 3 6.000 2.741 2.740 0.000 0.519
30 O 3 6.000 2.741 2.740 0.001 0.519
31 Fe 1 16.000 10.439 6.346 4.093 -0.785
32 Fe 1 16.000 10.435 6.341 4.094 -0.776
33 Fe 1 16.000 10.436 6.342 4.095 -0.778
34 Fe 2 16.000 6.343 10.436 -4.093 -0.779
35 Fe 2 16.000 6.347 10.439 -4.092 -0.787
36 Fe 2 16.000 6.340 10.434 -4.094 -0.773
37 Fe 1 16.000 10.432 6.337 4.095 -0.769
38 Fe 1 16.000 10.439 6.348 4.091 -0.787
39 Fe 1 16.000 10.438 6.346 4.093 -0.784
40 Fe 2 16.000 6.347 10.440 -4.093 -0.787
41 Fe 2 16.000 6.347 10.438 -4.092 -0.785
42 Fe 2 16.000 6.343 10.435 -4.092 -0.778
43 O 3 6.000 2.742 2.736 0.006 0.522
44 O 3 6.000 2.739 2.734 0.005 0.526
45 O 3 6.000 2.738 2.740 -0.002 0.522
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.744 2.734 0.010 0.523
48 O 3 6.000 2.734 2.738 -0.004 0.528
49 O 3 6.000 2.740 2.742 -0.002 0.518
50 O 3 6.000 2.741 2.736 0.005 0.523
51 O 3 6.000 2.739 2.739 0.000 0.522
52 O 3 6.000 2.739 2.739 0.000 0.523
53 O 3 6.000 2.742 2.738 0.004 0.521
54 O 3 6.000 2.740 2.741 -0.001 0.519
55 O 3 6.000 2.741 2.738 0.003 0.521
56 O 3 6.000 2.738 2.740 -0.002 0.521
57 O 3 6.000 2.733 2.739 -0.006 0.528
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.734 2.740 -0.005 0.526
60 O 3 6.000 2.741 2.740 0.001 0.519
61 Fe 1 16.000 10.437 6.343 4.093 -0.780
62 Fe 1 16.000 10.436 6.342 4.094 -0.778
63 Fe 1 16.000 10.440 6.348 4.092 -0.788
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.093 -0.782
66 Fe 2 16.000 6.340 10.435 -4.095 -0.775
67 Fe 1 16.000 10.436 6.343 4.093 -0.780
68 Fe 1 16.000 10.438 6.346 4.092 -0.784
69 Fe 1 16.000 10.435 6.341 4.094 -0.776
70 Fe 2 16.000 6.345 10.439 -4.094 -0.784
71 Fe 2 16.000 6.342 10.436 -4.094 -0.778
72 Fe 2 16.000 6.339 10.434 -4.095 -0.773
73 O 3 6.000 2.739 2.739 0.000 0.522
74 O 3 6.000 2.736 2.740 -0.004 0.524
75 O 3 6.000 2.739 2.742 -0.003 0.518
76 O 3 6.000 2.740 2.741 -0.000 0.519
77 O 3 6.000 2.740 2.735 0.005 0.525
78 O 3 6.000 2.740 2.739 0.001 0.520
79 O 3 6.000 2.738 2.737 0.001 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.522
81 O 3 6.000 2.741 2.741 0.000 0.517
82 O 3 6.000 2.737 2.738 -0.000 0.525
83 O 3 6.000 2.742 2.734 0.008 0.523
84 O 3 6.000 2.740 2.740 -0.000 0.519
85 O 3 6.000 2.738 2.742 -0.004 0.520
86 O 3 6.000 2.737 2.744 -0.007 0.519
87 O 3 6.000 2.741 2.739 0.002 0.521
88 O 3 6.000 2.735 2.742 -0.006 0.523
89 O 3 6.000 2.739 2.742 -0.004 0.519
90 O 3 6.000 2.739 2.737 0.002 0.523
91 Fe 1 16.000 10.411 6.393 4.018 -0.804
92 Fe 1 16.000 10.432 6.337 4.094 -0.769
93 Fe 1 16.000 10.434 6.340 4.094 -0.775
94 Fe 2 16.000 6.342 10.437 -4.095 -0.780
95 Fe 2 16.000 6.345 10.440 -4.095 -0.785
96 Fe 2 16.000 6.343 10.435 -4.092 -0.779
97 Fe 1 16.000 10.437 6.344 4.093 -0.780
98 Fe 1 16.000 10.442 6.349 4.092 -0.791
99 Fe 1 16.000 10.437 6.345 4.092 -0.782
100 Fe 2 16.000 6.349 10.439 -4.090 -0.788
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.339 10.433 -4.094 -0.772
103 O 3 6.000 2.746 2.736 0.010 0.519
104 O 3 6.000 2.739 2.736 0.003 0.525
105 O 3 6.000 2.743 2.742 0.001 0.514
106 O 3 6.000 2.741 2.741 -0.000 0.518
107 O 3 6.000 2.739 2.739 -0.000 0.523
108 O 3 6.000 2.734 2.741 -0.006 0.525
109 O 3 6.000 2.740 2.739 0.002 0.521
110 O 3 6.000 2.744 2.735 0.009 0.521
111 O 3 6.000 2.744 2.737 0.006 0.519
112 O 3 6.000 2.746 2.728 0.019 0.526
113 O 3 6.000 2.741 2.736 0.005 0.523
114 O 3 6.000 2.743 2.742 0.001 0.514
115 O 3 6.000 2.750 2.734 0.015 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.733 2.740 -0.007 0.528
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.740 2.738 0.002 0.522
120 O 3 6.000 2.741 2.739 0.002 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.979291029837441
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00809959 -7081.9689008173 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01174172 -7082.2367644239 -2.68E-01
3 Broy./Diag. 0.50E+00 6.1 0.00591480 -7081.4947115698 7.42E-01
4 Broy./Diag. 0.50E+00 6.1 0.00178311 -7081.9587165198 -4.64E-01
5 Broy./Diag. 0.50E+00 6.1 0.00049623 -7082.0104261907 -5.17E-02
6 Broy./Diag. 0.50E+00 6.1 0.00036901 -7081.9572285572 5.32E-02
7 Broy./Diag. 0.50E+00 6.2 0.00018954 -7081.9752334854 -1.80E-02
8 Broy./Diag. 0.50E+00 6.2 0.00011396 -7081.9667312712 8.50E-03
9 Broy./Diag. 0.50E+00 6.2 0.00006601 -7081.9707185294 -3.99E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002176 -7081.9726960930 -1.98E-03
11 Broy./Diag. 0.50E+00 6.3 0.00002852 -7081.9715015831 1.19E-03
12 Broy./Diag. 0.50E+00 6.3 0.00000813 -7081.9708018804 7.00E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9212879649 0.0787120351
Core density on regular grids: 1199.9978063100 -0.0021936900
Total charge density on r-space grids: 0.0765183451
Total charge density g-space grids: 0.0765183451
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39536200841667
Hartree energy: 2880.44276773527781
Exchange-correlation energy: -891.98620137818841
DFT+U energy: 3.89983392086232
Total energy: -7081.97080188035761
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9708018804
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.77E-02 energy = -7081.9708018804
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939961144603
Deviation from target : -7.739E-03
Strength of constraint : 0.012309800449
------------------------------------------------------------------------
Integrated absolute spin density : 203.5683950315
Ideal and single determinant S**2 : 0.000000 112.398303
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.345 4.093 -0.783
2 Fe 1 16.000 10.435 6.342 4.093 -0.777
3 Fe 1 16.000 10.438 6.345 4.093 -0.783
4 Fe 2 16.000 6.344 10.438 -4.094 -0.782
5 Fe 2 16.000 6.346 10.440 -4.094 -0.786
6 Fe 2 16.000 6.341 10.435 -4.095 -0.776
7 Fe 1 16.000 10.436 6.342 4.094 -0.777
8 Fe 1 16.000 10.439 6.346 4.093 -0.785
9 Fe 1 16.000 10.435 6.340 4.094 -0.775
10 Fe 2 16.000 6.343 10.436 -4.093 -0.780
11 Fe 2 16.000 6.343 10.438 -4.094 -0.781
12 Fe 2 16.000 6.341 10.436 -4.095 -0.777
13 O 3 6.000 2.739 2.740 -0.000 0.521
14 O 3 6.000 2.735 2.736 -0.001 0.529
15 O 3 6.000 2.742 2.742 0.000 0.515
16 O 3 6.000 2.735 2.744 -0.009 0.521
17 O 3 6.000 2.740 2.741 -0.001 0.519
18 O 3 6.000 2.739 2.739 -0.001 0.522
19 O 3 6.000 2.737 2.738 -0.002 0.525
20 O 3 6.000 2.737 2.742 -0.005 0.521
21 O 3 6.000 2.743 2.740 0.004 0.517
22 O 3 6.000 2.739 2.737 0.002 0.524
23 O 3 6.000 2.742 2.736 0.006 0.521
24 O 3 6.000 2.741 2.739 0.002 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.741 0.000 0.518
27 O 3 6.000 2.742 2.739 0.003 0.519
28 O 3 6.000 2.741 2.740 0.000 0.519
29 O 3 6.000 2.741 2.740 0.000 0.519
30 O 3 6.000 2.741 2.740 0.001 0.519
31 Fe 1 16.000 10.438 6.344 4.094 -0.782
32 Fe 1 16.000 10.435 6.341 4.094 -0.776
33 Fe 1 16.000 10.436 6.341 4.095 -0.777
34 Fe 2 16.000 6.344 10.436 -4.092 -0.779
35 Fe 2 16.000 6.347 10.439 -4.092 -0.787
36 Fe 2 16.000 6.340 10.434 -4.094 -0.775
37 Fe 1 16.000 10.433 6.337 4.096 -0.770
38 Fe 1 16.000 10.438 6.346 4.092 -0.784
39 Fe 1 16.000 10.438 6.345 4.093 -0.783
40 Fe 2 16.000 6.347 10.439 -4.092 -0.786
41 Fe 2 16.000 6.347 10.438 -4.092 -0.785
42 Fe 2 16.000 6.343 10.435 -4.092 -0.778
43 O 3 6.000 2.741 2.736 0.005 0.522
44 O 3 6.000 2.739 2.735 0.004 0.526
45 O 3 6.000 2.738 2.741 -0.003 0.520
46 O 3 6.000 2.740 2.740 -0.000 0.519
47 O 3 6.000 2.743 2.734 0.009 0.523
48 O 3 6.000 2.735 2.738 -0.004 0.527
49 O 3 6.000 2.740 2.742 -0.002 0.519
50 O 3 6.000 2.741 2.737 0.004 0.522
51 O 3 6.000 2.740 2.739 0.001 0.521
52 O 3 6.000 2.739 2.739 -0.000 0.522
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.740 2.742 -0.002 0.518
55 O 3 6.000 2.741 2.738 0.003 0.521
56 O 3 6.000 2.738 2.740 -0.002 0.521
57 O 3 6.000 2.734 2.740 -0.006 0.526
58 O 3 6.000 2.742 2.730 0.013 0.528
59 O 3 6.000 2.735 2.739 -0.005 0.526
60 O 3 6.000 2.741 2.741 0.000 0.518
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.436 6.342 4.094 -0.778
63 Fe 1 16.000 10.439 6.346 4.093 -0.786
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.093 -0.783
66 Fe 2 16.000 6.340 10.435 -4.095 -0.775
67 Fe 1 16.000 10.437 6.343 4.094 -0.779
68 Fe 1 16.000 10.438 6.345 4.093 -0.782
69 Fe 1 16.000 10.436 6.341 4.095 -0.776
70 Fe 2 16.000 6.345 10.439 -4.094 -0.784
71 Fe 2 16.000 6.343 10.436 -4.094 -0.779
72 Fe 2 16.000 6.340 10.434 -4.095 -0.774
73 O 3 6.000 2.739 2.739 0.000 0.522
74 O 3 6.000 2.736 2.740 -0.004 0.524
75 O 3 6.000 2.740 2.742 -0.002 0.518
76 O 3 6.000 2.740 2.741 -0.001 0.519
77 O 3 6.000 2.740 2.736 0.004 0.524
78 O 3 6.000 2.740 2.739 0.001 0.521
79 O 3 6.000 2.738 2.737 0.001 0.524
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.741 2.741 -0.000 0.517
82 O 3 6.000 2.738 2.737 0.000 0.525
83 O 3 6.000 2.742 2.735 0.007 0.523
84 O 3 6.000 2.740 2.740 -0.000 0.519
85 O 3 6.000 2.738 2.742 -0.003 0.520
86 O 3 6.000 2.737 2.744 -0.007 0.519
87 O 3 6.000 2.741 2.739 0.002 0.520
88 O 3 6.000 2.736 2.742 -0.006 0.523
89 O 3 6.000 2.738 2.742 -0.004 0.520
90 O 3 6.000 2.739 2.738 0.002 0.523
91 Fe 1 16.000 10.407 6.396 4.011 -0.803
92 Fe 1 16.000 10.433 6.337 4.096 -0.770
93 Fe 1 16.000 10.435 6.340 4.095 -0.775
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.344 10.440 -4.095 -0.784
96 Fe 2 16.000 6.343 10.436 -4.092 -0.779
97 Fe 1 16.000 10.437 6.343 4.094 -0.780
98 Fe 1 16.000 10.440 6.347 4.093 -0.786
99 Fe 1 16.000 10.437 6.344 4.093 -0.781
100 Fe 2 16.000 6.348 10.439 -4.090 -0.787
101 Fe 2 16.000 6.346 10.438 -4.092 -0.785
102 Fe 2 16.000 6.340 10.434 -4.094 -0.774
103 O 3 6.000 2.745 2.737 0.008 0.518
104 O 3 6.000 2.739 2.735 0.004 0.526
105 O 3 6.000 2.743 2.743 0.000 0.515
106 O 3 6.000 2.740 2.741 -0.001 0.518
107 O 3 6.000 2.739 2.739 0.001 0.522
108 O 3 6.000 2.735 2.742 -0.007 0.523
109 O 3 6.000 2.740 2.739 0.001 0.521
110 O 3 6.000 2.743 2.735 0.009 0.522
111 O 3 6.000 2.743 2.738 0.005 0.519
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.737 0.004 0.522
114 O 3 6.000 2.743 2.743 0.000 0.515
115 O 3 6.000 2.749 2.734 0.014 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.734 2.740 -0.006 0.527
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.740 2.738 0.002 0.522
120 O 3 6.000 2.741 2.739 0.002 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.979616996425648
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.018547 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.053815 DX (ACCEPTED )= 0.053815 ***
*******************************************************************************
-------- Informations at step = 10 ------------
Optimization Method = CG
Total Energy = -7081.9796169964
Real energy change = -0.0003560696
Decrease in energy = YES
Used time = 2529.427
Convergence check :
Max. step size = 0.0075707934
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0028362894
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = NO
Max. gradient = 0.0026091753
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0009774902
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00727530 -7081.9710072413 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01122338 -7081.7319801950 2.39E-01
3 Broy./Diag. 0.50E+00 6.1 0.00469671 -7082.4115933416 -6.80E-01
4 Broy./Diag. 0.50E+00 6.1 0.00159305 -7082.0187584869 3.93E-01
5 Broy./Diag. 0.50E+00 6.1 0.00022970 -7081.9174685372 1.01E-01
6 Broy./Diag. 0.50E+00 6.2 0.00043847 -7081.9569425982 -3.95E-02
7 Broy./Diag. 0.50E+00 6.2 0.00018986 -7081.9710106123 -1.41E-02
8 Broy./Diag. 0.50E+00 6.2 0.00006172 -7081.9734263416 -2.42E-03
9 Broy./Diag. 0.50E+00 6.2 0.00006556 -7081.9727876706 6.39E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001354 -7081.9710364358 1.75E-03
11 Broy./Diag. 0.50E+00 6.3 0.00000917 -7081.9716062970 -5.70E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213084306 0.0786915694
Core density on regular grids: 1199.9978062674 -0.0021937326
Total charge density on r-space grids: 0.0764978368
Total charge density g-space grids: 0.0764978368
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39303456630569
Hartree energy: 2880.44353967666302
Exchange-correlation energy: -891.98551988749455
DFT+U energy: 3.90000201706515
Total energy: -7081.97160629701011
outer SCF iter = 1 RMS gradient = 0.92E-05 energy = -7081.9716062970
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9716062970
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933224581737
Deviation from target : -1.448E-02
Strength of constraint : 0.013385906099
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00018975 -7081.9714382278 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00017010 -7081.9706931318 7.45E-04
3 Broy./Diag. 0.50E+00 6.3 0.00003135 -7081.9718348805 -1.14E-03
4 Broy./Diag. 0.50E+00 6.3 0.00000648 -7081.9721032179 -2.68E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1199.9213089501 0.0786910499
Core density on regular grids: 1199.9978062674 -0.0021937326
Total charge density on r-space grids: 0.0764973173
Total charge density g-space grids: 0.0764973173
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39049838197161
Hartree energy: 2880.44704145756623
Exchange-correlation energy: -891.98663863450906
DFT+U energy: 3.89942240076491
Total energy: -7081.97210321787315
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9721032179
outer SCF loop converged in 1 iterations or 4 steps
CDFT SCF iter = 2 RMS gradient = 0.38E-02 energy = -7081.9721032179
CDFT SCF loop converged in 2 iterations or 199 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.951482383018
Deviation from target : 3.782E-03
Strength of constraint : 0.011125074817
------------------------------------------------------------------------
Integrated absolute spin density : 203.5758249189
Ideal and single determinant S**2 : 0.000000 112.402876
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.435 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.438 -4.094 -0.782
5 Fe 2 16.000 6.345 10.439 -4.094 -0.783
6 Fe 2 16.000 6.341 10.436 -4.095 -0.777
7 Fe 1 16.000 10.437 6.342 4.094 -0.779
8 Fe 1 16.000 10.439 6.345 4.094 -0.784
9 Fe 1 16.000 10.435 6.341 4.094 -0.777
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.438 -4.094 -0.783
12 Fe 2 16.000 6.341 10.436 -4.095 -0.778
13 O 3 6.000 2.739 2.739 0.000 0.521
14 O 3 6.000 2.735 2.737 -0.002 0.528
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.009 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.737 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.521
21 O 3 6.000 2.744 2.740 0.004 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.736 0.005 0.522
24 O 3 6.000 2.741 2.739 0.002 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.740 0.001 0.520
27 O 3 6.000 2.742 2.739 0.002 0.519
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.740 0.001 0.520
30 O 3 6.000 2.740 2.741 -0.001 0.519
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.436 6.342 4.094 -0.778
33 Fe 1 16.000 10.436 6.341 4.095 -0.778
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.435 6.340 4.095 -0.775
38 Fe 1 16.000 10.437 6.344 4.093 -0.781
39 Fe 1 16.000 10.437 6.343 4.094 -0.781
40 Fe 2 16.000 6.345 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.343 10.436 -4.093 -0.779
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.735 0.003 0.526
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.519
47 O 3 6.000 2.743 2.734 0.009 0.523
48 O 3 6.000 2.737 2.739 -0.002 0.525
49 O 3 6.000 2.739 2.741 -0.002 0.521
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.741 2.739 0.002 0.520
52 O 3 6.000 2.739 2.739 -0.000 0.522
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.003 0.516
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.740 -0.003 0.522
57 O 3 6.000 2.736 2.740 -0.005 0.524
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.736 2.739 -0.003 0.526
60 O 3 6.000 2.741 2.741 -0.000 0.518
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.436 6.342 4.094 -0.778
63 Fe 1 16.000 10.439 6.345 4.094 -0.784
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.095 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.344 4.093 -0.781
69 Fe 1 16.000 10.436 6.341 4.095 -0.777
70 Fe 2 16.000 6.345 10.439 -4.094 -0.784
71 Fe 2 16.000 6.344 10.437 -4.093 -0.780
72 Fe 2 16.000 6.340 10.435 -4.095 -0.775
73 O 3 6.000 2.739 2.739 0.000 0.522
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.741 2.742 -0.001 0.517
76 O 3 6.000 2.739 2.740 -0.001 0.521
77 O 3 6.000 2.741 2.736 0.004 0.523
78 O 3 6.000 2.740 2.739 0.001 0.521
79 O 3 6.000 2.739 2.738 0.001 0.523
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.741 2.741 -0.000 0.518
82 O 3 6.000 2.739 2.737 0.002 0.525
83 O 3 6.000 2.742 2.736 0.006 0.522
84 O 3 6.000 2.741 2.740 0.001 0.519
85 O 3 6.000 2.738 2.741 -0.002 0.521
86 O 3 6.000 2.737 2.743 -0.006 0.520
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.522
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.797
92 Fe 1 16.000 10.434 6.339 4.095 -0.774
93 Fe 1 16.000 10.436 6.341 4.095 -0.776
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.343 10.436 -4.093 -0.780
97 Fe 1 16.000 10.437 6.344 4.094 -0.781
98 Fe 1 16.000 10.437 6.343 4.094 -0.781
99 Fe 1 16.000 10.437 6.343 4.094 -0.780
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.438 -4.092 -0.785
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.737 0.007 0.518
104 O 3 6.000 2.739 2.734 0.005 0.527
105 O 3 6.000 2.742 2.743 -0.001 0.516
106 O 3 6.000 2.740 2.740 -0.000 0.520
107 O 3 6.000 2.740 2.739 0.000 0.521
108 O 3 6.000 2.736 2.742 -0.006 0.522
109 O 3 6.000 2.739 2.739 -0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.525
111 O 3 6.000 2.742 2.739 0.003 0.519
112 O 3 6.000 2.744 2.726 0.018 0.530
113 O 3 6.000 2.741 2.737 0.004 0.522
114 O 3 6.000 2.742 2.742 -0.000 0.516
115 O 3 6.000 2.746 2.736 0.010 0.518
116 O 3 6.000 2.740 2.740 -0.000 0.520
117 O 3 6.000 2.735 2.739 -0.004 0.526
118 O 3 6.000 2.739 2.739 0.000 0.522
119 O 3 6.000 2.740 2.738 0.002 0.522
120 O 3 6.000 2.742 2.739 0.003 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.979995952319769
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00405948 -7081.9712262301 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00627560 -7082.0840928667 -1.13E-01
3 Broy./Diag. 0.50E+00 6.1 0.00276282 -7081.7690361288 3.15E-01
4 Broy./Diag. 0.50E+00 6.1 0.00094809 -7081.9816948137 -2.13E-01
5 Broy./Diag. 0.50E+00 6.1 0.00033733 -7081.9880245625 -6.33E-03
6 Broy./Diag. 0.50E+00 6.1 0.00025667 -7081.9538727032 3.42E-02
7 Broy./Diag. 0.50E+00 6.2 0.00010418 -7081.9775140185 -2.36E-02
8 Broy./Diag. 0.50E+00 6.2 0.00007892 -7081.9691909431 8.32E-03
9 Broy./Diag. 0.50E+00 6.3 0.00004517 -7081.9723247431 -3.13E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001944 -7081.9726294835 -3.05E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001850 -7081.9715174950 1.11E-03
12 Broy./Diag. 0.50E+00 6.3 0.00000553 -7081.9715326817 -1.52E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213272469 0.0786727531
Core density on regular grids: 1199.9978059000 -0.0021941000
Total charge density on r-space grids: 0.0764786531
Total charge density g-space grids: 0.0764786531
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38931700295552
Hartree energy: 2880.44896319916916
Exchange-correlation energy: -891.98660114106883
DFT+U energy: 3.89918645310355
Total energy: -7081.97153268170132
outer SCF iter = 1 RMS gradient = 0.55E-05 energy = -7081.9715326817
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.71E-02 energy = -7081.9715326817
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954813140495
Deviation from target : 7.113E-03
Strength of constraint : 0.009940349186
------------------------------------------------------------------------
Integrated absolute spin density : 203.5813514396
Ideal and single determinant S**2 : 0.000000 112.405954
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.093 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.438 -4.094 -0.782
5 Fe 2 16.000 6.345 10.439 -4.094 -0.783
6 Fe 2 16.000 6.341 10.436 -4.095 -0.777
7 Fe 1 16.000 10.437 6.342 4.094 -0.779
8 Fe 1 16.000 10.439 6.345 4.093 -0.784
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.438 -4.094 -0.783
12 Fe 2 16.000 6.341 10.436 -4.095 -0.778
13 O 3 6.000 2.739 2.739 0.000 0.521
14 O 3 6.000 2.736 2.737 -0.002 0.527
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.737 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.004 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.736 0.005 0.522
24 O 3 6.000 2.741 2.740 0.002 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.739 0.001 0.520
27 O 3 6.000 2.742 2.739 0.002 0.519
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.740 0.001 0.520
30 O 3 6.000 2.740 2.741 -0.001 0.519
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.436 6.342 4.094 -0.778
33 Fe 1 16.000 10.437 6.341 4.095 -0.778
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.435 6.340 4.095 -0.776
38 Fe 1 16.000 10.437 6.344 4.093 -0.781
39 Fe 1 16.000 10.437 6.343 4.094 -0.781
40 Fe 2 16.000 6.345 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.343 10.436 -4.093 -0.779
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.735 0.003 0.526
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.519
47 O 3 6.000 2.743 2.734 0.008 0.523
48 O 3 6.000 2.737 2.739 -0.002 0.525
49 O 3 6.000 2.739 2.740 -0.002 0.521
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.741 2.739 0.002 0.520
52 O 3 6.000 2.739 2.739 -0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.003 0.516
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.522
57 O 3 6.000 2.736 2.740 -0.004 0.524
58 O 3 6.000 2.742 2.731 0.011 0.527
59 O 3 6.000 2.736 2.739 -0.003 0.526
60 O 3 6.000 2.741 2.741 -0.001 0.518
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.436 6.342 4.094 -0.779
63 Fe 1 16.000 10.439 6.345 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.095 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.344 4.093 -0.781
69 Fe 1 16.000 10.436 6.341 4.095 -0.777
70 Fe 2 16.000 6.345 10.439 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.781
72 Fe 2 16.000 6.340 10.435 -4.095 -0.775
73 O 3 6.000 2.739 2.739 0.000 0.522
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.741 2.742 -0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.740 2.739 0.001 0.521
79 O 3 6.000 2.739 2.738 0.000 0.523
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.741 2.742 -0.001 0.517
82 O 3 6.000 2.739 2.737 0.002 0.525
83 O 3 6.000 2.742 2.737 0.005 0.522
84 O 3 6.000 2.741 2.740 0.001 0.519
85 O 3 6.000 2.739 2.741 -0.002 0.521
86 O 3 6.000 2.737 2.743 -0.006 0.520
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.521
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.027 -0.796
92 Fe 1 16.000 10.435 6.340 4.095 -0.774
93 Fe 1 16.000 10.436 6.341 4.095 -0.777
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.343 10.436 -4.093 -0.779
97 Fe 1 16.000 10.437 6.344 4.094 -0.781
98 Fe 1 16.000 10.437 6.343 4.094 -0.781
99 Fe 1 16.000 10.437 6.343 4.094 -0.780
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.007 0.518
104 O 3 6.000 2.739 2.735 0.005 0.526
105 O 3 6.000 2.742 2.743 -0.001 0.516
106 O 3 6.000 2.740 2.740 -0.000 0.520
107 O 3 6.000 2.740 2.740 0.000 0.521
108 O 3 6.000 2.736 2.742 -0.006 0.521
109 O 3 6.000 2.739 2.739 -0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.525
111 O 3 6.000 2.742 2.739 0.003 0.519
112 O 3 6.000 2.744 2.726 0.017 0.530
113 O 3 6.000 2.741 2.737 0.004 0.522
114 O 3 6.000 2.742 2.742 -0.001 0.516
115 O 3 6.000 2.746 2.737 0.008 0.517
116 O 3 6.000 2.740 2.740 -0.000 0.520
117 O 3 6.000 2.735 2.739 -0.004 0.526
118 O 3 6.000 2.739 2.739 0.000 0.522
119 O 3 6.000 2.740 2.738 0.002 0.522
120 O 3 6.000 2.742 2.739 0.003 0.518
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980113978939698
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.008284 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.013108 DX (ACCEPTED )= 0.013108 ***
*******************************************************************************
-------- Informations at step = 11 ------------
Optimization Method = CG
Total Energy = -7081.9801139789
Real energy change = -0.0004969825
Decrease in energy = YES
Used time = 2303.463
Convergence check :
Max. step size = 0.0033003935
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0006908338
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0020857491
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0004365861
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00278856 -7081.9713984888 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00357913 -7081.9448886783 2.65E-02
3 Broy./Diag. 0.50E+00 6.1 0.00145196 -7082.0178395038 -7.30E-02
4 Broy./Diag. 0.50E+00 6.1 0.00054495 -7081.9593525770 5.85E-02
5 Broy./Diag. 0.50E+00 6.1 0.00028036 -7081.9734275841 -1.41E-02
6 Broy./Diag. 0.50E+00 6.1 0.00014718 -7081.9750147319 -1.59E-03
7 Broy./Diag. 0.50E+00 6.2 0.00007385 -7081.9675777859 7.44E-03
8 Broy./Diag. 0.50E+00 6.2 0.00006317 -7081.9730582735 -5.48E-03
9 Broy./Diag. 0.50E+00 6.2 0.00002060 -7081.9713514058 1.71E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001435 -7081.9714066107 -5.52E-05
11 Broy./Diag. 0.50E+00 6.3 0.00000575 -7081.9718424580 -4.36E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213300767 0.0786699233
Core density on regular grids: 1199.9978052790 -0.0021947210
Total charge density on r-space grids: 0.0764752023
Total charge density g-space grids: 0.0764752023
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38735166392689
Hartree energy: 2880.45107575221527
Exchange-correlation energy: -891.98682129083511
DFT+U energy: 3.89889392228394
Total energy: -7081.97184245799781
outer SCF iter = 1 RMS gradient = 0.58E-05 energy = -7081.9718424580
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9718424580
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.962136136008
Deviation from target : 1.444E-02
Strength of constraint : 0.008755623555
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00124464 -7081.9715845886 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00079699 -7081.9575598778 1.40E-02
3 Broy./Diag. 0.50E+00 6.3 0.00023637 -7081.9700662824 -1.25E-02
4 Broy./Diag. 0.50E+00 6.3 0.00021225 -7081.9695184906 5.48E-04
5 Broy./Diag. 0.50E+00 6.3 0.00010048 -7081.9688597091 6.59E-04
6 Broy./Diag. 0.50E+00 6.3 0.00004232 -7081.9687149146 1.45E-04
7 Broy./Diag. 0.50E+00 6.3 0.00004188 -7081.9671775255 1.54E-03
8 Broy./Diag. 0.50E+00 6.3 0.00003018 -7081.9671095976 6.79E-05
9 Broy./Diag. 0.50E+00 6.3 0.00004693 -7081.9679479603 -8.38E-04
10 Broy./Diag. 0.50E+00 6.3 0.00008802 -7081.9706288946 -2.68E-03
11 Broy./Diag. 0.50E+00 6.3 0.00005736 -7081.9737030729 -3.07E-03
12 Broy./Diag. 0.50E+00 6.3 0.00006165 -7081.9757338486 -2.03E-03
13 Broy./Diag. 0.50E+00 6.3 0.00001763 -7081.9758802449 -1.46E-04
14 Broy./Diag. 0.50E+00 6.3 0.00008526 -7081.9764530108 -5.73E-04
15 Broy./Diag. 0.50E+00 6.3 0.00002757 -7081.9775373965 -1.08E-03
16 Broy./Diag. 0.50E+00 6.3 0.00058165 -7081.9783516435 -8.14E-04
17 Broy./Diag. 0.50E+00 6.3 0.00010562 -7081.9766610171 1.69E-03
18 Broy./Diag. 0.50E+00 6.3 0.00011314 -7081.9768381410 -1.77E-04
19 Broy./Diag. 0.50E+00 6.3 0.00003360 -7081.9768011510 3.70E-05
20 Broy./Diag. 0.50E+00 6.3 0.00007049 -7081.9736517529 3.15E-03
21 Broy./Diag. 0.50E+00 6.3 0.00005909 -7081.9711171128 2.53E-03
22 Broy./Diag. 0.50E+00 6.3 0.00004157 -7081.9716155332 -4.98E-04
23 Broy./Diag. 0.50E+00 6.3 0.00009450 -7081.9717084025 -9.29E-05
24 Broy./Diag. 0.50E+00 6.3 0.00004766 -7081.9706696442 1.04E-03
25 Broy./Diag. 0.50E+00 6.3 0.00009784 -7081.9712794243 -6.10E-04
26 Broy./Diag. 0.50E+00 6.3 0.00000955 -7081.9700770674 1.20E-03
*** SCF run converged in 26 steps ***
Electronic density on regular grids: -1199.9213295158 0.0786704842
Core density on regular grids: 1199.9978052790 -0.0021947210
Total charge density on r-space grids: 0.0764757632
Total charge density g-space grids: 0.0764757632
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39166463376660
Hartree energy: 2880.44734432314135
Exchange-correlation energy: -891.98618552343896
DFT+U energy: 3.89956555067813
Total energy: -7081.97007706740715
outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -7081.9700770674
outer SCF loop converged in 1 iterations or 26 steps
CDFT SCF iter = 2 RMS gradient = 0.25E-03 energy = -7081.9700770674
CDFT SCF loop converged in 2 iterations or 200 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947948265628
Deviation from target : 2.483E-04
Strength of constraint : 0.011485302629
------------------------------------------------------------------------
Integrated absolute spin density : 203.5738523821
Ideal and single determinant S**2 : 0.000000 112.401768
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.093 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.438 -4.094 -0.781
5 Fe 2 16.000 6.345 10.439 -4.094 -0.783
6 Fe 2 16.000 6.341 10.436 -4.094 -0.777
7 Fe 1 16.000 10.437 6.343 4.094 -0.779
8 Fe 1 16.000 10.439 6.345 4.093 -0.784
9 Fe 1 16.000 10.436 6.341 4.095 -0.777
10 Fe 2 16.000 6.343 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.438 -4.094 -0.783
12 Fe 2 16.000 6.341 10.436 -4.095 -0.778
13 O 3 6.000 2.739 2.739 0.000 0.521
14 O 3 6.000 2.736 2.737 -0.002 0.527
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.737 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.004 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.737 0.005 0.522
24 O 3 6.000 2.741 2.740 0.001 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.739 0.001 0.520
27 O 3 6.000 2.742 2.739 0.002 0.519
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.001 0.520
30 O 3 6.000 2.740 2.741 -0.001 0.519
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.436 6.342 4.094 -0.778
33 Fe 1 16.000 10.437 6.342 4.095 -0.778
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.341 4.095 -0.776
38 Fe 1 16.000 10.437 6.344 4.093 -0.781
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.345 10.437 -4.092 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.343 10.436 -4.093 -0.778
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.735 0.004 0.526
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.519
47 O 3 6.000 2.743 2.735 0.008 0.523
48 O 3 6.000 2.737 2.739 -0.002 0.524
49 O 3 6.000 2.739 2.740 -0.002 0.521
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.741 2.739 0.002 0.520
52 O 3 6.000 2.739 2.739 0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.003 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.522
57 O 3 6.000 2.736 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.736 2.739 -0.003 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.518
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.436 6.342 4.094 -0.779
63 Fe 1 16.000 10.439 6.345 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.095 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.344 4.093 -0.781
69 Fe 1 16.000 10.436 6.341 4.095 -0.778
70 Fe 2 16.000 6.345 10.439 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.781
72 Fe 2 16.000 6.340 10.435 -4.095 -0.775
73 O 3 6.000 2.740 2.739 0.000 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.741 2.742 -0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.740 2.739 0.001 0.521
79 O 3 6.000 2.739 2.738 0.000 0.523
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.741 2.742 -0.001 0.517
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.742 2.737 0.005 0.522
84 O 3 6.000 2.741 2.740 0.001 0.519
85 O 3 6.000 2.739 2.741 -0.002 0.521
86 O 3 6.000 2.737 2.743 -0.005 0.520
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.521
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.391 4.017 -0.799
92 Fe 1 16.000 10.435 6.340 4.095 -0.775
93 Fe 1 16.000 10.436 6.341 4.095 -0.777
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.343 10.436 -4.093 -0.779
97 Fe 1 16.000 10.437 6.344 4.094 -0.781
98 Fe 1 16.000 10.437 6.344 4.093 -0.780
99 Fe 1 16.000 10.436 6.343 4.094 -0.779
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.739 2.734 0.005 0.526
105 O 3 6.000 2.741 2.743 -0.001 0.516
106 O 3 6.000 2.740 2.740 -0.000 0.521
107 O 3 6.000 2.740 2.739 0.001 0.521
108 O 3 6.000 2.736 2.742 -0.006 0.521
109 O 3 6.000 2.739 2.739 0.000 0.523
110 O 3 6.000 2.741 2.734 0.008 0.525
111 O 3 6.000 2.742 2.739 0.003 0.520
112 O 3 6.000 2.744 2.725 0.019 0.530
113 O 3 6.000 2.741 2.737 0.004 0.523
114 O 3 6.000 2.742 2.742 -0.001 0.516
115 O 3 6.000 2.746 2.737 0.009 0.517
116 O 3 6.000 2.740 2.740 -0.000 0.520
117 O 3 6.000 2.735 2.739 -0.004 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980146692793824
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00442292 -7081.9716435314 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00547945 -7081.9903592643 -1.87E-02
3 Broy./Diag. 0.50E+00 6.1 0.00262764 -7081.9378058386 5.26E-02
4 Broy./Diag. 0.50E+00 6.1 0.00037910 -7081.9725230399 -3.47E-02
5 Broy./Diag. 0.50E+00 6.2 0.00015226 -7081.9742762737 -1.75E-03
6 Broy./Diag. 0.50E+00 6.1 0.00017051 -7081.9685081836 5.77E-03
7 Broy./Diag. 0.50E+00 6.2 0.00004464 -7081.9727514738 -4.24E-03
8 Broy./Diag. 0.50E+00 6.2 0.00007759 -7081.9715066359 1.24E-03
9 Broy./Diag. 0.50E+00 6.3 0.00001854 -7081.9717175551 -2.11E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001294 -7081.9719582282 -2.41E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000678 -7081.9716568832 3.01E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213389133 0.0786610867
Core density on regular grids: 1199.9978049782 -0.0021950218
Total charge density on r-space grids: 0.0764660649
Total charge density g-space grids: 0.0764660649
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39156439135604
Hartree energy: 2880.44524109613485
Exchange-correlation energy: -891.98566506533336
DFT+U energy: 3.89982802642987
Total energy: -7081.97165688315999
outer SCF iter = 1 RMS gradient = 0.68E-05 energy = -7081.9716568832
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.12E-01 energy = -7081.9716568832
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.935694956784
Deviation from target : -1.201E-02
Strength of constraint : 0.013030256071
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.2 0.00010077 -7081.9716770052 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00008881 -7081.9707316472 9.45E-04
3 Broy./Diag. 0.50E+00 6.3 0.00000948 -7081.9716118430 -8.80E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -1199.9213393063 0.0786606937
Core density on regular grids: 1199.9978049782 -0.0021950218
Total charge density on r-space grids: 0.0764656719
Total charge density g-space grids: 0.0764656719
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38961603604321
Hartree energy: 2880.44792713061361
Exchange-correlation energy: -891.98609495663345
DFT+U energy: 3.89942009996814
Total energy: -7081.97161184304423
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -7081.9716118430
outer SCF loop converged in 1 iterations or 3 steps
CDFT SCF iter = 2 RMS gradient = 0.10E-02 energy = -7081.9716118430
CDFT SCF loop converged in 2 iterations or 39 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946691951951
Deviation from target : -1.008E-03
Strength of constraint : 0.011160256055
------------------------------------------------------------------------
Integrated absolute spin density : 203.5762543990
Ideal and single determinant S**2 : 0.000000 112.402904
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.439 -4.094 -0.783
6 Fe 2 16.000 6.341 10.436 -4.094 -0.777
7 Fe 1 16.000 10.437 6.343 4.094 -0.779
8 Fe 1 16.000 10.439 6.345 4.093 -0.784
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.783
12 Fe 2 16.000 6.341 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.000 0.521
14 O 3 6.000 2.736 2.738 -0.002 0.527
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.737 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.737 0.005 0.522
24 O 3 6.000 2.741 2.740 0.001 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.739 0.001 0.520
27 O 3 6.000 2.741 2.739 0.002 0.519
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.001 0.520
30 O 3 6.000 2.740 2.741 -0.001 0.519
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.436 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.778
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.341 4.095 -0.777
38 Fe 1 16.000 10.437 6.344 4.093 -0.781
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.345 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.436 -4.093 -0.778
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.735 0.004 0.526
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.743 2.735 0.008 0.523
48 O 3 6.000 2.737 2.739 -0.001 0.524
49 O 3 6.000 2.739 2.740 -0.001 0.521
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.741 2.739 0.002 0.520
52 O 3 6.000 2.739 2.739 0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.736 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.003 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.436 6.342 4.094 -0.779
63 Fe 1 16.000 10.439 6.345 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.095 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.344 4.094 -0.781
69 Fe 1 16.000 10.436 6.342 4.095 -0.778
70 Fe 2 16.000 6.344 10.439 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.781
72 Fe 2 16.000 6.340 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.000 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.741 2.742 -0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.740 2.739 0.002 0.521
79 O 3 6.000 2.738 2.738 0.000 0.523
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.741 2.742 -0.001 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.005 0.522
84 O 3 6.000 2.741 2.740 0.001 0.519
85 O 3 6.000 2.739 2.741 -0.002 0.520
86 O 3 6.000 2.737 2.743 -0.005 0.520
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.521
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.390 4.019 -0.798
92 Fe 1 16.000 10.435 6.340 4.095 -0.775
93 Fe 1 16.000 10.436 6.341 4.095 -0.777
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.343 10.436 -4.093 -0.779
97 Fe 1 16.000 10.438 6.344 4.094 -0.781
98 Fe 1 16.000 10.437 6.343 4.094 -0.780
99 Fe 1 16.000 10.436 6.343 4.094 -0.779
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.001 0.516
106 O 3 6.000 2.740 2.740 0.000 0.521
107 O 3 6.000 2.740 2.739 0.001 0.520
108 O 3 6.000 2.736 2.742 -0.006 0.521
109 O 3 6.000 2.739 2.738 0.000 0.523
110 O 3 6.000 2.741 2.734 0.008 0.525
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.725 0.019 0.530
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.001 0.516
115 O 3 6.000 2.746 2.737 0.009 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.000 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980240523230350
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.007524 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.011868 DX (ACCEPTED )= 0.011868 ***
*******************************************************************************
-------- Informations at step = 12 ------------
Optimization Method = SD
Total Energy = -7081.9802405232
Real energy change = -0.0001265443
Decrease in energy = YES
Used time = 3081.450
Convergence check :
Max. step size = 0.0024151250
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0006255024
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0015311113
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003965483
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00527939 -7081.9716459867 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00662300 -7081.9508362933 2.08E-02
3 Broy./Diag. 0.50E+00 6.1 0.00265179 -7082.0100741797 -5.92E-02
4 Broy./Diag. 0.50E+00 6.1 0.00117898 -7081.9759754202 3.41E-02
5 Broy./Diag. 0.50E+00 6.1 0.00013138 -7081.9667621102 9.21E-03
6 Broy./Diag. 0.50E+00 6.1 0.00026852 -7081.9694920399 -2.73E-03
7 Broy./Diag. 0.50E+00 6.2 0.00015777 -7081.9706485165 -1.16E-03
8 Broy./Diag. 0.50E+00 6.3 0.00003359 -7081.9720098392 -1.36E-03
9 Broy./Diag. 0.50E+00 6.3 0.00001236 -7081.9719821825 2.77E-05
10 Broy./Diag. 0.50E+00 6.3 0.00001080 -7081.9715612496 4.21E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001744 -7081.9717681261 -2.07E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000903 -7081.9716466379 1.21E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213298600 0.0786701400
Core density on regular grids: 1199.9978050647 -0.0021949353
Total charge density on r-space grids: 0.0764752048
Total charge density g-space grids: 0.0764752048
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38898491816872
Hartree energy: 2880.44873360481870
Exchange-correlation energy: -891.98622705864977
DFT+U energy: 3.89931708109649
Total energy: -7081.97164663791591
outer SCF iter = 1 RMS gradient = 0.90E-05 energy = -7081.9716466379
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-02 energy = -7081.9716466379
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948966206391
Deviation from target : 1.266E-03
Strength of constraint : 0.010835209481
------------------------------------------------------------------------
Integrated absolute spin density : 203.5780277781
Ideal and single determinant S**2 : 0.000000 112.403927
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.439 -4.094 -0.783
6 Fe 2 16.000 6.341 10.436 -4.094 -0.777
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.439 6.345 4.093 -0.784
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.783
12 Fe 2 16.000 6.341 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.738 -0.002 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.737 0.005 0.522
24 O 3 6.000 2.741 2.740 0.001 0.519
25 O 3 6.000 2.740 2.738 0.002 0.522
26 O 3 6.000 2.741 2.739 0.001 0.520
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.001 0.520
30 O 3 6.000 2.740 2.741 -0.001 0.519
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.341 4.095 -0.777
38 Fe 1 16.000 10.437 6.344 4.093 -0.781
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.345 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.093 -0.778
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.735 0.004 0.525
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.743 2.735 0.008 0.523
48 O 3 6.000 2.738 2.739 -0.001 0.524
49 O 3 6.000 2.738 2.740 -0.001 0.522
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.741 2.739 0.002 0.520
52 O 3 6.000 2.739 2.739 0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.342 4.094 -0.779
63 Fe 1 16.000 10.438 6.344 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.781
69 Fe 1 16.000 10.436 6.342 4.095 -0.778
70 Fe 2 16.000 6.344 10.439 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.781
72 Fe 2 16.000 6.341 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.742 2.742 -0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.740 2.739 0.002 0.521
79 O 3 6.000 2.738 2.738 0.000 0.523
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.741 2.742 -0.001 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.740 0.001 0.519
85 O 3 6.000 2.739 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.743 -0.005 0.520
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.521
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.388 4.021 -0.798
92 Fe 1 16.000 10.435 6.340 4.095 -0.775
93 Fe 1 16.000 10.436 6.341 4.095 -0.777
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.343 10.436 -4.093 -0.779
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.437 6.343 4.094 -0.780
99 Fe 1 16.000 10.436 6.343 4.094 -0.779
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.001 0.517
106 O 3 6.000 2.740 2.739 0.000 0.521
107 O 3 6.000 2.740 2.739 0.001 0.520
108 O 3 6.000 2.736 2.742 -0.006 0.521
109 O 3 6.000 2.739 2.738 0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.525
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.726 0.019 0.530
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.001 0.517
115 O 3 6.000 2.745 2.737 0.008 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980245391244353
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00272813 -7081.9717474858 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00350169 -7081.9823831660 -1.06E-02
3 Broy./Diag. 0.50E+00 6.1 0.00144639 -7081.9516839439 3.07E-02
4 Broy./Diag. 0.50E+00 6.1 0.00056357 -7081.9698514321 -1.82E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005925 -7081.9739851810 -4.13E-03
6 Broy./Diag. 0.50E+00 6.2 0.00011269 -7081.9725937797 1.39E-03
7 Broy./Diag. 0.50E+00 6.2 0.00007112 -7081.9721657411 4.28E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001622 -7081.9715935844 5.72E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000452 -7081.9716994490 -1.06E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213462556 0.0786537444
Core density on regular grids: 1199.9978050396 -0.0021949604
Total charge density on r-space grids: 0.0764587840
Total charge density g-space grids: 0.0764587840
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38832717081368
Hartree energy: 2880.44954787691040
Exchange-correlation energy: -891.98637326957351
DFT+U energy: 3.89922849760478
Total energy: -7081.97169944903544
outer SCF iter = 1 RMS gradient = 0.45E-05 energy = -7081.9716994490
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.37E-02 energy = -7081.9716994490
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.951427646218
Deviation from target : 3.728E-03
Strength of constraint : 0.010510162907
------------------------------------------------------------------------
Integrated absolute spin density : 203.5800705398
Ideal and single determinant S**2 : 0.000000 112.405028
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.438 -4.094 -0.783
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.438 6.345 4.093 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.738 -0.002 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.738 0.001 0.522
26 O 3 6.000 2.740 2.739 0.001 0.520
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.341 4.095 -0.778
38 Fe 1 16.000 10.437 6.344 4.093 -0.780
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.345 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.093 -0.777
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.740 -0.001 0.522
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.739 2.739 0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.779
63 Fe 1 16.000 10.438 6.344 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.095 -0.778
70 Fe 2 16.000 6.344 10.438 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.781
72 Fe 2 16.000 6.341 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.524
75 O 3 6.000 2.742 2.742 -0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.741 2.739 0.002 0.521
79 O 3 6.000 2.738 2.738 0.000 0.523
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.001 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.739 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.520
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.521
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.387 4.023 -0.797
92 Fe 1 16.000 10.435 6.341 4.095 -0.776
93 Fe 1 16.000 10.436 6.341 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.343 4.094 -0.779
99 Fe 1 16.000 10.436 6.343 4.094 -0.779
100 Fe 2 16.000 6.346 10.437 -4.091 -0.783
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.521
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.525
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.726 0.018 0.530
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.001 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980331236263737
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.006458 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.009107 DX (ACCEPTED )= 0.009107 ***
*******************************************************************************
-------- Informations at step = 13 ------------
Optimization Method = SD
Total Energy = -7081.9803312363
Real energy change = -0.0000907130
Decrease in energy = YES
Used time = 185.644
Convergence check :
Max. step size = 0.0020754928
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0004800055
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0014716260
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003403474
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00194791 -7081.9717689597 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00139459 -7081.9670336036 4.74E-03
3 Broy./Diag. 0.50E+00 6.1 0.00058742 -7081.9806040733 -1.36E-02
4 Broy./Diag. 0.50E+00 6.1 0.00018741 -7081.9724218962 8.18E-03
5 Broy./Diag. 0.50E+00 6.1 0.00002662 -7081.9709905097 1.43E-03
6 Broy./Diag. 0.50E+00 6.1 0.00004686 -7081.9717932017 -8.03E-04
7 Broy./Diag. 0.50E+00 6.2 0.00001658 -7081.9716836414 1.10E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001346 -7081.9719101395 -2.26E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000334 -7081.9717852267 1.25E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213470852 0.0786529148
Core density on regular grids: 1199.9978053364 -0.0021946636
Total charge density on r-space grids: 0.0764582511
Total charge density g-space grids: 0.0764582511
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38771518962949
Hartree energy: 2880.45020918321552
Exchange-correlation energy: -891.98643840398881
DFT+U energy: 3.89914058259308
Total energy: -7081.97178522668310
outer SCF iter = 1 RMS gradient = 0.33E-05 energy = -7081.9717852267
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.56E-02 energy = -7081.9717852267
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.953308657402
Deviation from target : 5.609E-03
Strength of constraint : 0.010185116334
------------------------------------------------------------------------
Integrated absolute spin density : 203.5817069775
Ideal and single determinant S**2 : 0.000000 112.405966
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.344 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.438 -4.094 -0.783
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.438 6.345 4.094 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.738 -0.003 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.744 -0.008 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.523
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.522
26 O 3 6.000 2.740 2.739 0.001 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.437 6.343 4.094 -0.780
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.342 4.095 -0.778
38 Fe 1 16.000 10.437 6.344 4.093 -0.780
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.344 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.093 -0.777
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.740 -0.001 0.522
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.739 2.739 0.000 0.522
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.731 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.779
63 Fe 1 16.000 10.438 6.344 4.094 -0.783
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.776
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.095 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 -0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.741 2.736 0.005 0.523
78 O 3 6.000 2.741 2.739 0.002 0.521
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.739 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.520
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.741 -0.003 0.521
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.386 4.026 -0.797
92 Fe 1 16.000 10.435 6.341 4.095 -0.776
93 Fe 1 16.000 10.436 6.341 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.343 4.094 -0.779
99 Fe 1 16.000 10.436 6.343 4.094 -0.779
100 Fe 2 16.000 6.346 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.739 2.735 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.521
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.525
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.726 0.018 0.530
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.001 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980348724559008
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00274797 -7081.9718174460 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00056401 -7081.9747214303 -2.90E-03
3 Broy./Diag. 0.50E+00 6.1 0.00026346 -7081.9666263630 8.10E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004787 -7081.9718896105 -5.26E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001645 -7081.9720935729 -2.04E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001384 -7081.9716074135 4.86E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000483 -7081.9719682031 -3.61E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213545940 0.0786454060
Core density on regular grids: 1199.9978053036 -0.0021946964
Total charge density on r-space grids: 0.0764507096
Total charge density g-space grids: 0.0764507096
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38698579087804
Hartree energy: 2880.45091548691153
Exchange-correlation energy: -891.98652532537074
DFT+U energy: 3.89905022850804
Total energy: -7081.97196820306726
outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -7081.9719682031
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.76E-02 energy = -7081.9719682031
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955257651111
Deviation from target : 7.558E-03
Strength of constraint : 0.009860069760
------------------------------------------------------------------------
Integrated absolute spin density : 203.5835121003
Ideal and single determinant S**2 : 0.000000 112.406954
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.438 6.345 4.094 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.738 -0.003 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.522
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.437 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.342 4.095 -0.778
38 Fe 1 16.000 10.437 6.344 4.093 -0.780
39 Fe 1 16.000 10.437 6.343 4.094 -0.780
40 Fe 2 16.000 6.344 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.093 -0.777
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.000 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.522
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.739 2.739 0.000 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.731 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.779
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.345 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.095 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.783
71 Fe 2 16.000 6.344 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 -0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.005 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.739 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.520
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.737 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.741 -0.003 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.028 -0.796
92 Fe 1 16.000 10.435 6.341 4.095 -0.776
93 Fe 1 16.000 10.436 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.343 4.094 -0.779
99 Fe 1 16.000 10.436 6.342 4.094 -0.779
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.521
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.000 0.523
110 O 3 6.000 2.741 2.734 0.007 0.526
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.726 0.017 0.530
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.740 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980401222875116
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.005998 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.010958 DX (ACCEPTED )= 0.010958 ***
*******************************************************************************
-------- Informations at step = 14 ------------
Optimization Method = SD
Total Energy = -7081.9804012229
Real energy change = -0.0000699866
Decrease in energy = YES
Used time = 154.425
Convergence check :
Max. step size = 0.0027622952
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0005775321
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0015118840
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0003161000
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00196199 -7081.9718456832 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00013906 -7081.9709527315 8.93E-04
3 Broy./Diag. 0.50E+00 6.1 0.00007080 -7081.9733332189 -2.38E-03
4 Broy./Diag. 0.50E+00 6.1 0.00002547 -7081.9716777579 1.66E-03
5 Broy./Diag. 0.50E+00 6.1 0.00000875 -7081.9718672662 -1.90E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213550157 0.0786449843
Core density on regular grids: 1199.9978059134 -0.0021940866
Total charge density on r-space grids: 0.0764508976
Total charge density g-space grids: 0.0764508976
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38657484273244
Hartree energy: 2880.45157678347277
Exchange-correlation energy: -891.98661745292043
DFT+U energy: 3.89897605359241
Total energy: -7081.97186726624386
outer SCF iter = 1 RMS gradient = 0.87E-05 energy = -7081.9718672662
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.96E-02 energy = -7081.9718672662
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.957286745459
Deviation from target : 9.587E-03
Strength of constraint : 0.009535023186
------------------------------------------------------------------------
Integrated absolute spin density : 203.5853167309
Ideal and single determinant S**2 : 0.000000 112.407935
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.781
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.438 6.345 4.094 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.095 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.522
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.436 6.342 4.095 -0.778
38 Fe 1 16.000 10.436 6.344 4.093 -0.780
39 Fe 1 16.000 10.437 6.343 4.095 -0.780
40 Fe 2 16.000 6.344 10.437 -4.093 -0.782
41 Fe 2 16.000 6.346 10.438 -4.093 -0.784
42 Fe 2 16.000 6.342 10.435 -4.094 -0.777
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.522
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.739 2.739 0.000 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.731 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.779
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.095 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.435 -4.095 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.741 -0.003 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.413 6.383 4.030 -0.796
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.436 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.343 4.094 -0.779
99 Fe 1 16.000 10.436 6.342 4.094 -0.779
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.439 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.521
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.000 0.523
110 O 3 6.000 2.740 2.734 0.007 0.526
111 O 3 6.000 2.741 2.739 0.002 0.520
112 O 3 6.000 2.744 2.727 0.017 0.529
113 O 3 6.000 2.740 2.737 0.003 0.523
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.739 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980423705644171
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00068742 -7081.9719199131 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00015780 -7081.9714820764 4.38E-04
3 Broy./Diag. 0.50E+00 6.1 0.00006247 -7081.9722732089 -7.91E-04
4 Broy./Diag. 0.50E+00 6.1 0.00003025 -7081.9718796079 3.94E-04
5 Broy./Diag. 0.50E+00 6.1 0.00000825 -7081.9719024349 -2.28E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213641044 0.0786358956
Core density on regular grids: 1199.9978053756 -0.0021946244
Total charge density on r-space grids: 0.0764412713
Total charge density g-space grids: 0.0764412713
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38601576147084
Hartree energy: 2880.45225457670585
Exchange-correlation energy: -891.98670240434762
DFT+U energy: 3.89889159470296
Total energy: -7081.97190243487330
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9719024349
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.12E-01 energy = -7081.9719024349
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.959311273294
Deviation from target : 1.161E-02
Strength of constraint : 0.009209976613
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00250219 -7081.9719066922 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00192394 -7081.9436124324 2.83E-02
3 Broy./Diag. 0.50E+00 6.3 0.00024799 -7081.9745076511 -3.09E-02
4 Broy./Diag. 0.50E+00 6.3 0.00020782 -7081.9771106170 -2.60E-03
5 Broy./Diag. 0.50E+00 6.3 0.00004540 -7081.9769586918 1.52E-04
6 Broy./Diag. 0.50E+00 6.3 0.00004291 -7081.9778333556 -8.75E-04
7 Broy./Diag. 0.50E+00 6.3 0.00001378 -7081.9782869558 -4.54E-04
8 Broy./Diag. 0.50E+00 6.4 0.00004933 -7081.9777427009 5.44E-04
9 Broy./Diag. 0.50E+00 6.3 0.00003339 -7081.9772756920 4.67E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002893 -7081.9768417381 4.34E-04
11 Broy./Diag. 0.50E+00 6.3 0.00010302 -7081.9754505524 1.39E-03
12 Broy./Diag. 0.50E+00 6.3 0.00012530 -7081.9741706835 1.28E-03
13 Broy./Diag. 0.50E+00 6.4 0.00009057 -7081.9729271324 1.24E-03
14 Broy./Diag. 0.50E+00 6.3 0.00002543 -7081.9725164434 4.11E-04
15 Broy./Diag. 0.50E+00 6.3 0.00000606 -7081.9722194076 2.97E-04
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1199.9213637281 0.0786362719
Core density on regular grids: 1199.9978053756 -0.0021946244
Total charge density on r-space grids: 0.0764416475
Total charge density g-space grids: 0.0764416475
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38803583673871
Hartree energy: 2880.44975127782209
Exchange-correlation energy: -891.98685773604370
DFT+U energy: 3.89928912757101
Total energy: -7081.97221940761847
outer SCF iter = 1 RMS gradient = 0.61E-05 energy = -7081.9722194076
outer SCF loop converged in 1 iterations or 15 steps
CDFT SCF iter = 2 RMS gradient = 0.28E-02 energy = -7081.9722194076
CDFT SCF loop converged in 2 iterations or 44 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950500546615
Deviation from target : 2.801E-03
Strength of constraint : 0.011065430737
------------------------------------------------------------------------
Integrated absolute spin density : 203.5787599506
Ideal and single determinant S**2 : 0.000000 112.404221
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.780
8 Fe 1 16.000 10.438 6.344 4.094 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.526
15 O 3 6.000 2.741 2.742 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.095 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.094 -0.777
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.000 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.435 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.435 -4.094 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.003 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.436 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.094 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.000 0.524
110 O 3 6.000 2.741 2.733 0.007 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.744 2.726 0.018 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980482002349163
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.005245 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.007343 DX (ACCEPTED )= 0.007343 ***
*******************************************************************************
-------- Informations at step = 15 ------------
Optimization Method = SD
Total Energy = -7081.9804820023
Real energy change = -0.0000807795
Decrease in energy = YES
Used time = 535.345
Convergence check :
Max. step size = 0.0012379452
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0003870029
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0008843318
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002764573
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00239755 -7081.9719154648 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00265668 -7081.9801841057 -8.27E-03
3 Broy./Diag. 0.50E+00 6.1 0.00111243 -7081.9560251798 2.42E-02
4 Broy./Diag. 0.50E+00 6.1 0.00044008 -7081.9703438949 -1.43E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006190 -7081.9735683519 -3.22E-03
6 Broy./Diag. 0.50E+00 6.2 0.00012089 -7081.9724936147 1.07E-03
7 Broy./Diag. 0.50E+00 6.2 0.00005363 -7081.9723736931 1.20E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003167 -7081.9716478333 7.26E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001135 -7081.9718357745 -1.88E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001087 -7081.9719878884 -1.52E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000447 -7081.9719209145 6.70E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213644954 0.0786355046
Core density on regular grids: 1199.9978055295 -0.0021944705
Total charge density on r-space grids: 0.0764410342
Total charge density g-space grids: 0.0764410342
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38935819047902
Hartree energy: 2880.44741447319848
Exchange-correlation energy: -891.98574508475645
DFT+U energy: 3.89963853490021
Total energy: -7081.97192091452598
outer SCF iter = 1 RMS gradient = 0.45E-05 energy = -7081.9719209145
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.94E-02 energy = -7081.9719209145
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.938321871759
Deviation from target : -9.378E-03
Strength of constraint : 0.012595838288
------------------------------------------------------------------------
Integrated absolute spin density : 203.5710166648
Ideal and single determinant S**2 : 0.000000 112.399625
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.345 4.094 -0.783
9 Fe 1 16.000 10.436 6.341 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.526
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.737 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.004 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.342 4.094 -0.779
33 Fe 1 16.000 10.437 6.342 4.095 -0.779
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.095 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.092 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.342 10.435 -4.094 -0.777
43 O 3 6.000 2.741 2.737 0.004 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.740 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.744 2.729 0.015 0.528
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.435 -4.094 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.737 0.004 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.520
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.396 4.009 -0.800
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.346 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.745 2.725 0.020 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.746 2.737 0.009 0.518
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980497413841476
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00107504 -7081.9718954368 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00134304 -7081.9688543789 3.04E-03
3 Broy./Diag. 0.50E+00 6.1 0.00057354 -7081.9787824807 -9.93E-03
4 Broy./Diag. 0.50E+00 6.1 0.00019698 -7081.9725231819 6.26E-03
5 Broy./Diag. 0.50E+00 6.1 0.00003163 -7081.9713449398 1.18E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003936 -7081.9718104729 -4.66E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002579 -7081.9717458520 6.46E-05
8 Broy./Diag. 0.50E+00 6.2 0.00001251 -7081.9720186823 -2.73E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000898 -7081.9719188687 9.98E-05
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213429487 0.0786570513
Core density on regular grids: 1199.9978052260 -0.0021947740
Total charge density on r-space grids: 0.0764622774
Total charge density g-space grids: 0.0764622774
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39073938111915
Hartree energy: 2880.44536938158217
Exchange-correlation energy: -891.98526950246639
DFT+U energy: 3.89998013236793
Total energy: -7081.97191886867495
outer SCF iter = 1 RMS gradient = 0.90E-05 energy = -7081.9719188687
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.19E-01 energy = -7081.9719188687
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.928632066473
Deviation from target : -1.907E-02
Strength of constraint : 0.014126245839
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00001098 -7081.9718708514 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00000879 -7081.9719354242 -6.46E-05
*** SCF run converged in 2 steps ***
Electronic density on regular grids: -1199.9213435923 0.0786564077
Core density on regular grids: 1199.9978052260 -0.0021947740
Total charge density on r-space grids: 0.0764616337
Total charge density g-space grids: 0.0764616337
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38769171389458
Hartree energy: 2880.44966690515412
Exchange-correlation energy: -891.98612661749189
DFT+U energy: 3.89930639569639
Total energy: -7081.97193542420064
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9719354242
outer SCF loop converged in 1 iterations or 2 steps
CDFT SCF iter = 2 RMS gradient = 0.44E-03 energy = -7081.9719354242
CDFT SCF loop converged in 2 iterations or 35 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947258935571
Deviation from target : -4.411E-04
Strength of constraint : 0.011151416820
------------------------------------------------------------------------
Integrated absolute spin density : 203.5779931683
Ideal and single determinant S**2 : 0.000000 112.403685
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.783
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.779
33 Fe 1 16.000 10.437 6.343 4.095 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.093 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.435 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.390 4.019 -0.798
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.006 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.744 2.726 0.019 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980443461226059
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.005117 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.004364 DX (ACCEPTED )= 0.004364 ***
*******************************************************************************
-------- Informations at step = 16 ------------
Optimization Method = SD
Total Energy = -7081.9804434612
Real energy change = 0.0000385411
Decrease in energy = NO
Used time = 509.891
Convergence check :
Max. step size = 0.0017123102
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0002300097
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0020076959
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002696880
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00387695 -7081.9718514584 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00389340 -7081.9583527357 1.35E-02
3 Broy./Diag. 0.50E+00 6.1 0.00158857 -7081.9954026946 -3.70E-02
4 Broy./Diag. 0.50E+00 6.1 0.00067284 -7081.9743497943 2.11E-02
5 Broy./Diag. 0.50E+00 6.1 0.00010189 -7081.9693421513 5.01E-03
6 Broy./Diag. 0.50E+00 6.1 0.00022431 -7081.9710132642 -1.67E-03
7 Broy./Diag. 0.50E+00 6.2 0.00009584 -7081.9711520161 -1.39E-04
8 Broy./Diag. 0.50E+00 6.2 0.00005652 -7081.9724582590 -1.31E-03
9 Broy./Diag. 0.50E+00 6.2 0.00003206 -7081.9718460675 6.12E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002090 -7081.9716461355 2.00E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001192 -7081.9718938603 -2.48E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000594 -7081.9719094060 -1.55E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213482709 0.0786517291
Core density on regular grids: 1199.9978051482 -0.0021948518
Total charge density on r-space grids: 0.0764568773
Total charge density g-space grids: 0.0764568773
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38623460364579
Hartree energy: 2880.45178205571938
Exchange-correlation energy: -891.98652619284542
DFT+U energy: 3.89898775011938
Total energy: -7081.97190940600740
outer SCF iter = 1 RMS gradient = 0.59E-05 energy = -7081.9719094060
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.84E-02 energy = -7081.9719094060
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956073375290
Deviation from target : 8.373E-03
Strength of constraint : 0.009706995351
------------------------------------------------------------------------
Integrated absolute spin density : 203.5848858263
Ideal and single determinant S**2 : 0.000000 112.407627
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.345 4.094 -0.783
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.741 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.779
33 Fe 1 16.000 10.437 6.343 4.095 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.731 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.783
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.435 -4.094 -0.776
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.384 4.029 -0.796
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.778
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.094 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.740 0.001 0.519
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.734 0.007 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.744 2.727 0.017 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980458934276612
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00173272 -7081.9718917430 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00174277 -7081.9783147446 -6.42E-03
3 Broy./Diag. 0.50E+00 6.1 0.00074066 -7081.9617849203 1.65E-02
4 Broy./Diag. 0.50E+00 6.1 0.00023622 -7081.9711969395 -9.41E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005361 -7081.9726582155 -1.46E-03
6 Broy./Diag. 0.50E+00 6.2 0.00006845 -7081.9717699526 8.88E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002933 -7081.9722117540 -4.42E-04
8 Broy./Diag. 0.50E+00 6.2 0.00002458 -7081.9716959625 5.16E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001528 -7081.9719576462 -2.62E-04
10 Broy./Diag. 0.50E+00 6.4 0.00000757 -7081.9720284725 -7.08E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213414206 0.0786585794
Core density on regular grids: 1199.9978050349 -0.0021949651
Total charge density on r-space grids: 0.0764636144
Total charge density g-space grids: 0.0764636144
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38443494865851
Hartree energy: 2880.45414026739945
Exchange-correlation energy: -891.98693335270184
DFT+U energy: 3.89865337329084
Total energy: -7081.97202847245262
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9720284725
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.18E-01 energy = -7081.9720284725
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.965272473570
Deviation from target : 1.757E-02
Strength of constraint : 0.008262573882
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00004686 -7081.9718809856 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00004108 -7081.9714263997 4.55E-04
3 Broy./Diag. 0.50E+00 6.3 0.00000912 -7081.9720410568 -6.15E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -1199.9213408096 0.0786591904
Core density on regular grids: 1199.9978050349 -0.0021949651
Total charge density on r-space grids: 0.0764642253
Total charge density g-space grids: 0.0764642253
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38721652085223
Hartree energy: 2880.45004979011128
Exchange-correlation energy: -891.98611038000899
DFT+U energy: 3.89927255415271
Total energy: -7081.97204105683795
outer SCF iter = 1 RMS gradient = 0.91E-05 energy = -7081.9720410568
outer SCF loop converged in 1 iterations or 3 steps
CDFT SCF iter = 2 RMS gradient = 0.58E-04 energy = -7081.9720410568
CDFT SCF loop converged in 2 iterations or 44 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947642136945
Deviation from target : -5.786E-05
Strength of constraint : 0.011043061297
------------------------------------------------------------------------
Integrated absolute spin density : 203.5786141610
Ideal and single determinant S**2 : 0.000000 112.404044
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.001 0.524
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980454609321896
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004604 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002711 DX (ACCEPTED )= 0.002711 ***
*******************************************************************************
-------- Informations at step = 17 ------------
Optimization Method = SD
Total Energy = -7081.9804546093
Real energy change = -0.0000111481
Decrease in energy = NO
Used time = 566.016
Convergence check :
Max. step size = 0.0004560593
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001428576
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007746733
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002426614
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00324145 -7081.9718595675 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00325305 -7081.9817872527 -9.93E-03
3 Broy./Diag. 0.50E+00 6.1 0.00139750 -7081.9523937609 2.94E-02
4 Broy./Diag. 0.50E+00 6.1 0.00051669 -7081.9700474573 -1.77E-02
5 Broy./Diag. 0.50E+00 6.1 0.00009206 -7081.9736305827 -3.58E-03
6 Broy./Diag. 0.50E+00 6.1 0.00017666 -7081.9722161948 1.41E-03
7 Broy./Diag. 0.50E+00 6.2 0.00009200 -7081.9726789873 -4.63E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003732 -7081.9715540880 1.12E-03
9 Broy./Diag. 0.50E+00 6.3 0.00003740 -7081.9717717970 -2.18E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001675 -7081.9720633237 -2.92E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001592 -7081.9719529289 1.10E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000755 -7081.9718619222 9.10E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213420905 0.0786579095
Core density on regular grids: 1199.9978052137 -0.0021947863
Total charge density on r-space grids: 0.0764631232
Total charge density g-space grids: 0.0764631232
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38889807623582
Hartree energy: 2880.44800545245653
Exchange-correlation energy: -891.98577489537411
DFT+U energy: 3.89957861894957
Total energy: -7081.97186192221307
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9718619222
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.81E-02 energy = -7081.9718619222
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939599952398
Deviation from target : -8.100E-03
Strength of constraint : 0.012379127244
------------------------------------------------------------------------
Integrated absolute spin density : 203.5721897472
Ideal and single determinant S**2 : 0.000000 112.400295
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.437 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.000 0.520
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.739 2.738 0.001 0.524
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.739 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.779
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.092 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.744 2.729 0.015 0.528
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.519
61 Fe 1 16.000 10.438 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.342 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.435 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.395 4.011 -0.800
92 Fe 1 16.000 10.436 6.341 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.745 2.725 0.020 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.741 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.737 0.008 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980461732497133
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00125448 -7081.9718901417 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00105974 -7081.9692307232 2.66E-03
3 Broy./Diag. 0.50E+00 6.1 0.00051696 -7081.9777380104 -8.51E-03
4 Broy./Diag. 0.50E+00 6.1 0.00017318 -7081.9720584590 5.68E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005034 -7081.9716960292 3.62E-04
6 Broy./Diag. 0.50E+00 6.2 0.00004956 -7081.9721114472 -4.15E-04
7 Broy./Diag. 0.50E+00 6.2 0.00003600 -7081.9716351624 4.76E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001455 -7081.9719812799 -3.46E-04
9 Broy./Diag. 0.50E+00 6.2 0.00002159 -7081.9719344873 4.68E-05
10 Broy./Diag. 0.50E+00 6.3 0.00000532 -7081.9718305718 1.04E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213429695 0.0786570305
Core density on regular grids: 1199.9978050489 -0.0021949511
Total charge density on r-space grids: 0.0764620794
Total charge density g-space grids: 0.0764620794
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39016398609192
Hartree energy: 2880.44619496577434
Exchange-correlation energy: -891.98537223406822
DFT+U energy: 3.89987933084068
Total energy: -7081.97183057176608
outer SCF iter = 1 RMS gradient = 0.53E-05 energy = -7081.9718305718
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-01 energy = -7081.9718305718
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.931096701644
Deviation from target : -1.660E-02
Strength of constraint : 0.013715193191
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00021658 -7081.9718840204 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00014044 -7081.9684723651 3.41E-03
3 Broy./Diag. 0.50E+00 6.3 0.00002664 -7081.9719560554 -3.48E-03
4 Broy./Diag. 0.50E+00 6.3 0.00002844 -7081.9718077865 1.48E-04
5 Broy./Diag. 0.50E+00 6.3 0.00006578 -7081.9726285104 -8.21E-04
6 Broy./Diag. 0.50E+00 6.3 0.00001844 -7081.9736186985 -9.90E-04
7 Broy./Diag. 0.50E+00 6.3 0.00003546 -7081.9733965779 2.22E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000690 -7081.9728973751 4.99E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213433989 0.0786566011
Core density on regular grids: 1199.9978050489 -0.0021949511
Total charge density on r-space grids: 0.0764616501
Total charge density g-space grids: 0.0764616501
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38731887053609
Hartree energy: 2880.44905117224971
Exchange-correlation energy: -891.98612565995904
DFT+U energy: 3.89936532164672
Total energy: -7081.97289737513438
outer SCF iter = 1 RMS gradient = 0.69E-05 energy = -7081.9728973751
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 2 RMS gradient = 0.33E-02 energy = -7081.9728973751
CDFT SCF loop converged in 2 iterations or 98 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944431282774
Deviation from target : -3.269E-03
Strength of constraint : 0.011679397494
------------------------------------------------------------------------
Integrated absolute spin density : 203.5763372739
Ideal and single determinant S**2 : 0.000000 112.402564
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.407 6.392 4.016 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.094 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.745 2.725 0.019 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980457432806361
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004643 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002734 DX (ACCEPTED )= 0.002734 ***
*******************************************************************************
-------- Informations at step = 18 ------------
Optimization Method = SD
Total Energy = -7081.9804574328
Real energy change = -0.0000028235
Decrease in energy = NO
Used time = 2161.157
Convergence check :
Max. step size = 0.0008724181
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001440890
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0014817249
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002447224
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1913
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00362210 -7081.9718595865 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00454108 -7081.9527474167 1.91E-02
3 Broy./Diag. 0.50E+00 6.1 0.00183896 -7082.0069846617 -5.42E-02
4 Broy./Diag. 0.50E+00 6.1 0.00076815 -7081.9757845225 3.12E-02
5 Broy./Diag. 0.50E+00 6.1 0.00008383 -7081.9676973640 8.09E-03
6 Broy./Diag. 0.50E+00 6.1 0.00016062 -7081.9706227043 -2.93E-03
7 Broy./Diag. 0.50E+00 6.2 0.00007835 -7081.9713281456 -7.05E-04
8 Broy./Diag. 0.50E+00 6.2 0.00004773 -7081.9724324966 -1.10E-03
9 Broy./Diag. 0.50E+00 6.3 0.00002071 -7081.9719424207 4.90E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001598 -7081.9715416216 4.01E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000645 -7081.9718167522 -2.75E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213443336 0.0786556664
Core density on regular grids: 1199.9978050224 -0.0021949776
Total charge density on r-space grids: 0.0764606889
Total charge density g-space grids: 0.0764606889
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38737388709797
Hartree energy: 2880.45012406279420
Exchange-correlation energy: -891.98611805868893
DFT+U energy: 3.89926950777141
Total energy: -7081.97181675216325
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9718167522
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.25E-03 energy = -7081.9718167522
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947950629075
Deviation from target : 2.506E-04
Strength of constraint : 0.010979667745
------------------------------------------------------------------------
Integrated absolute spin density : 203.5789051926
Ideal and single determinant S**2 : 0.000000 112.404192
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.517
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.740 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.001 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.001 0.524
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.521
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.342 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.740 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.779
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.524
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.778
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.000 0.522
107 O 3 6.000 2.741 2.739 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.517
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980457489833498
--------------------------
OPTIMIZATION STEP: 19
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00235759 -7081.9718327451 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00321308 -7081.9871589182 -1.53E-02
3 Broy./Diag. 0.50E+00 6.1 0.00134203 -7081.9438126746 4.33E-02
4 Broy./Diag. 0.50E+00 6.1 0.00049512 -7081.9691999031 -2.54E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006233 -7081.9750763609 -5.88E-03
6 Broy./Diag. 0.50E+00 6.1 0.00011698 -7081.9723474985 2.73E-03
7 Broy./Diag. 0.50E+00 6.2 0.00004914 -7081.9721156848 2.32E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003955 -7081.9713114287 8.04E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001546 -7081.9718331256 -5.22E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000775 -7081.9720984194 -2.65E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213308883 0.0786691117
Core density on regular grids: 1199.9978051671 -0.0021948329
Total charge density on r-space grids: 0.0764742788
Total charge density g-space grids: 0.0764742788
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38618358267513
Hartree energy: 2880.45138298792972
Exchange-correlation energy: -891.98632917279406
DFT+U energy: 3.89908224815788
Total energy: -7081.97209841941185
outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -7081.9720984194
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.49E-02 energy = -7081.9720984194
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.952645319692
Deviation from target : 4.945E-03
Strength of constraint : 0.010279937995
------------------------------------------------------------------------
Integrated absolute spin density : 203.5824353578
Ideal and single determinant S**2 : 0.000000 112.406202
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.001 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.411 6.386 4.025 -0.797
92 Fe 1 16.000 10.436 6.342 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.744 2.726 0.018 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980422504235321
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004475 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003688 DX (ACCEPTED )= 0.003688 ***
*******************************************************************************
-------- Informations at step = 19 ------------
Optimization Method = SD
Total Energy = -7081.9804225042
Real energy change = 0.0000349286
Decrease in energy = NO
Used time = 185.647
Convergence check :
Max. step size = 0.0006844182
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001943753
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0008304475
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002358477
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00100482 -7081.9718343516 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00148806 -7081.9638359266 8.00E-03
3 Broy./Diag. 0.50E+00 6.1 0.00063776 -7081.9866292320 -2.28E-02
4 Broy./Diag. 0.50E+00 6.1 0.00018932 -7081.9728302560 1.38E-02
5 Broy./Diag. 0.50E+00 6.1 0.00003465 -7081.9704957121 2.33E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003993 -7081.9722252767 -1.73E-03
7 Broy./Diag. 0.50E+00 6.2 0.00002143 -7081.9715789157 6.46E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001350 -7081.9720780011 -4.99E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000641 -7081.9718727910 2.05E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213293303 0.0786706697
Core density on regular grids: 1199.9978050896 -0.0021949104
Total charge density on r-space grids: 0.0764757592
Total charge density g-space grids: 0.0764757592
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38574465274951
Hartree energy: 2880.45236196745782
Exchange-correlation energy: -891.98653889586285
DFT+U energy: 3.89893952729878
Total energy: -7081.97187279099580
outer SCF iter = 1 RMS gradient = 0.64E-05 energy = -7081.9718727910
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.93E-02 energy = -7081.9718727910
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956975406093
Deviation from target : 9.275E-03
Strength of constraint : 0.009580208245
------------------------------------------------------------------------
Integrated absolute spin density : 203.5856293114
Ideal and single determinant S**2 : 0.000000 112.408052
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.007 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.001 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.346 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.779
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.731 0.012 0.527
59 O 3 6.000 2.736 2.738 -0.002 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.742 0.000 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.001 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.413 6.383 4.030 -0.796
92 Fe 1 16.000 10.436 6.342 4.094 -0.777
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.734 0.007 0.526
111 O 3 6.000 2.741 2.739 0.001 0.520
112 O 3 6.000 2.744 2.727 0.017 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.000 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980418821639432
--------------------------
OPTIMIZATION STEP: 20
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00042685 -7081.9718363527 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00066217 -7081.9764980532 -4.66E-03
3 Broy./Diag. 0.50E+00 6.1 0.00031142 -7081.9633454650 1.32E-02
4 Broy./Diag. 0.50E+00 6.1 0.00007132 -7081.9718994517 -8.55E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001844 -7081.9722743942 -3.75E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001378 -7081.9714456292 8.29E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000815 -7081.9721016932 -6.56E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213260864 0.0786739136
Core density on regular grids: 1199.9978053097 -0.0021946903
Total charge density on r-space grids: 0.0764792233
Total charge density g-space grids: 0.0764792233
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38464911538176
Hartree energy: 2880.45351329225832
Exchange-correlation energy: -891.98669275403290
DFT+U energy: 3.89877715498987
Total energy: -7081.97210169323262
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9721016932
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9721016932
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.961257955283
Deviation from target : 1.356E-02
Strength of constraint : 0.008880478496
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00020344 -7081.9718291223 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00015078 -7081.9763627049 -4.53E-03
3 Broy./Diag. 0.50E+00 6.3 0.00004304 -7081.9712636063 5.10E-03
4 Broy./Diag. 0.50E+00 6.3 0.00001719 -7081.9705604759 7.03E-04
5 Broy./Diag. 0.50E+00 6.3 0.00001163 -7081.9701885886 3.72E-04
6 Broy./Diag. 0.50E+00 6.3 0.00000995 -7081.9697654624 4.23E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213256656 0.0786743344
Core density on regular grids: 1199.9978053097 -0.0021946903
Total charge density on r-space grids: 0.0764796441
Total charge density g-space grids: 0.0764796441
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38848111978314
Hartree energy: 2880.45080379190085
Exchange-correlation energy: -891.98590115932382
DFT+U energy: 3.89931153032487
Total energy: -7081.96976546237511
outer SCF iter = 1 RMS gradient = 0.99E-05 energy = -7081.9697654624
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 2 RMS gradient = 0.75E-03 energy = -7081.9697654624
CDFT SCF loop converged in 2 iterations or 132 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948448789399
Deviation from target : 7.488E-04
Strength of constraint : 0.010894788782
------------------------------------------------------------------------
Integrated absolute spin density : 203.5784760707
Ideal and single determinant S**2 : 0.000000 112.404141
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.736 2.738 -0.001 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.741 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980403430386104
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004319 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003163 DX (ACCEPTED )= 0.003163 ***
*******************************************************************************
-------- Informations at step = 20 ------------
Optimization Method = SD
Total Energy = -7081.9804034304
Real energy change = 0.0000190738
Decrease in energy = NO
Used time = 1580.648
Convergence check :
Max. step size = 0.0005476825
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001666962
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007479085
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002276383
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00336141 -7081.9718139770 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00399093 -7081.9904063369 -1.86E-02
3 Broy./Diag. 0.50E+00 6.1 0.00167892 -7081.9365124043 5.39E-02
4 Broy./Diag. 0.50E+00 6.1 0.00064784 -7081.9678772324 -3.14E-02
5 Broy./Diag. 0.50E+00 6.1 0.00008696 -7081.9760229786 -8.15E-03
6 Broy./Diag. 0.50E+00 6.1 0.00017773 -7081.9730404644 2.98E-03
7 Broy./Diag. 0.50E+00 6.2 0.00010872 -7081.9728428832 1.98E-04
8 Broy./Diag. 0.50E+00 6.2 0.00002920 -7081.9711644959 1.68E-03
9 Broy./Diag. 0.50E+00 6.3 0.00003255 -7081.9715919330 -4.27E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001199 -7081.9721542689 -5.62E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000819 -7081.9719208278 2.33E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213252673 0.0786747327
Core density on regular grids: 1199.9978051552 -0.0021948448
Total charge density on r-space grids: 0.0764798879
Total charge density g-space grids: 0.0764798879
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38826410710135
Hartree energy: 2880.44864621828083
Exchange-correlation energy: -891.98579548121882
DFT+U energy: 3.89951780685807
Total energy: -7081.97192082782294
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9719208278
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.69E-02 energy = -7081.9719208278
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940772870378
Deviation from target : -6.927E-03
Strength of constraint : 0.012209369318
------------------------------------------------------------------------
Integrated absolute spin density : 203.5732444883
Ideal and single determinant S**2 : 0.000000 112.400880
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.777
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.006 0.521
17 O 3 6.000 2.740 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.517
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.002 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.736 2.738 -0.001 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.406 6.394 4.012 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.741 2.740 0.001 0.520
112 O 3 6.000 2.745 2.725 0.020 0.530
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.008 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980409306453112
--------------------------
OPTIMIZATION STEP: 21
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00207553 -7081.9718429703 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00282404 -7081.9555848731 1.63E-02
3 Broy./Diag. 0.50E+00 6.1 0.00118339 -7082.0034711318 -4.79E-02
4 Broy./Diag. 0.50E+00 6.1 0.00044198 -7081.9754308998 2.80E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005841 -7081.9682745519 7.16E-03
6 Broy./Diag. 0.50E+00 6.2 0.00009813 -7081.9710627023 -2.79E-03
7 Broy./Diag. 0.50E+00 6.2 0.00007097 -7081.9712407870 -1.78E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001696 -7081.9723356907 -1.09E-03
9 Broy./Diag. 0.50E+00 6.3 0.00001690 -7081.9719876107 3.48E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000561 -7081.9716473648 3.40E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213247053 0.0786752947
Core density on regular grids: 1199.9978056823 -0.0021943177
Total charge density on r-space grids: 0.0764809770
Total charge density g-space grids: 0.0764809770
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38981943304179
Hartree energy: 2880.44675745988798
Exchange-correlation energy: -891.98538101241229
DFT+U energy: 3.89983378771213
Total energy: -7081.97164736480408
outer SCF iter = 1 RMS gradient = 0.56E-05 energy = -7081.9716473648
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.15E-01 energy = -7081.9716473648
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.932310260005
Deviation from target : -1.539E-02
Strength of constraint : 0.013523949854
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00276731 -7081.9718309502 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00111548 -7082.0082861549 -3.65E-02
3 Broy./Diag. 0.50E+00 6.3 0.00073837 -7081.9860693768 2.22E-02
4 Broy./Diag. 0.50E+00 6.3 0.00013372 -7081.9796167266 6.45E-03
5 Broy./Diag. 0.50E+00 6.3 0.00026420 -7081.9781675255 1.45E-03
6 Broy./Diag. 0.50E+00 6.3 0.00018759 -7081.9737072605 4.46E-03
7 Broy./Diag. 0.50E+00 6.4 0.00013644 -7081.9715457943 2.16E-03
8 Broy./Diag. 0.50E+00 6.3 0.00011513 -7081.9694660697 2.08E-03
9 Broy./Diag. 0.50E+00 6.3 0.00007457 -7081.9680729180 1.39E-03
10 Broy./Diag. 0.50E+00 6.3 0.00018916 -7081.9664825614 1.59E-03
11 Broy./Diag. 0.50E+00 6.3 0.00015719 -7081.9636808595 2.80E-03
12 Broy./Diag. 0.50E+00 6.3 0.00001905 -7081.9612708922 2.41E-03
13 Broy./Diag. 0.50E+00 6.3 0.00004407 -7081.9614620427 -1.91E-04
14 Broy./Diag. 0.50E+00 6.3 0.00002149 -7081.9608291216 6.33E-04
15 Broy./Diag. 0.50E+00 6.3 0.00005037 -7081.9602662272 5.63E-04
16 Broy./Diag. 0.50E+00 6.3 0.00000302 -7081.9593556315 9.11E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -1199.9213253579 0.0786746421
Core density on regular grids: 1199.9978056823 -0.0021943177
Total charge density on r-space grids: 0.0764803244
Total charge density g-space grids: 0.0764803244
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39656529928925
Hartree energy: 2880.45109491394305
Exchange-correlation energy: -891.98428230234026
DFT+U energy: 3.89981253657754
Total energy: -7081.95935563147850
outer SCF iter = 1 RMS gradient = 0.30E-05 energy = -7081.9593556315
outer SCF loop converged in 1 iterations or 16 steps
CDFT SCF iter = 2 RMS gradient = 0.70E-02 energy = -7081.9593556315
CDFT SCF loop converged in 2 iterations or 133 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940743219360
Deviation from target : -6.957E-03
Strength of constraint : 0.011093635269
------------------------------------------------------------------------
Integrated absolute spin density : 203.5714990956
Ideal and single determinant S**2 : 0.000000 112.401076
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.093 -0.782
2 Fe 1 16.000 10.436 6.342 4.093 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.345 4.092 -0.783
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.006 0.521
17 O 3 6.000 2.740 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.001 0.524
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.093 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.344 4.092 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.737 0.003 0.522
44 O 3 6.000 2.740 2.735 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.740 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.008 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.003 0.522
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.526
60 O 3 6.000 2.739 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.740 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.742 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.393 4.016 -0.802
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.343 4.092 -0.779
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.776
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.741 2.740 0.001 0.520
112 O 3 6.000 2.745 2.725 0.020 0.530
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.738 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980402865237920
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004383 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002784 DX (ACCEPTED )= 0.002784 ***
*******************************************************************************
-------- Informations at step = 21 ------------
Optimization Method = SD
Total Energy = -7081.9804028652
Real energy change = 0.0000005651
Decrease in energy = NO
Used time = 1454.896
Convergence check :
Max. step size = 0.0008887255
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001467404
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0013991521
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002310186
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00805850 -7081.9717635607 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01582087 -7082.0612557567 -8.95E-02
3 Broy./Diag. 0.50E+00 6.1 0.00685738 -7081.7947774938 2.66E-01
4 Broy./Diag. 0.50E+00 6.1 0.00229593 -7081.9586218260 -1.64E-01
5 Broy./Diag. 0.50E+00 6.1 0.00019492 -7081.9955611827 -3.69E-02
6 Broy./Diag. 0.50E+00 6.2 0.00069827 -7081.9792461861 1.63E-02
7 Broy./Diag. 0.50E+00 6.2 0.00019318 -7081.9716443216 7.60E-03
8 Broy./Diag. 0.50E+00 6.2 0.00005469 -7081.9713970523 2.47E-04
9 Broy./Diag. 0.50E+00 6.2 0.00003987 -7081.9707814891 6.16E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001652 -7081.9721509448 -1.37E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001155 -7081.9719148339 2.36E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000645 -7081.9718810077 3.38E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213280518 0.0786719482
Core density on regular grids: 1199.9978055666 -0.0021944334
Total charge density on r-space grids: 0.0764775149
Total charge density g-space grids: 0.0764775149
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38605284213099
Hartree energy: 2880.45189692573604
Exchange-correlation energy: -891.98645816320709
DFT+U energy: 3.89902568609100
Total energy: -7081.97188100774747
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9718810077
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.71E-02 energy = -7081.9718810077
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954776083526
Deviation from target : 7.076E-03
Strength of constraint : 0.009977901220
------------------------------------------------------------------------
Integrated absolute spin density : 203.5838832448
Ideal and single determinant S**2 : 0.000000 112.407043
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.001 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.736 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.526
60 O 3 6.000 2.740 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.093 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.385 4.027 -0.796
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.741 2.740 0.001 0.520
112 O 3 6.000 2.744 2.727 0.018 0.529
113 O 3 6.000 2.740 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980417066539303
--------------------------
OPTIMIZATION STEP: 22
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.01141900 -7081.9717397893 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01983320 -7081.8644347126 1.07E-01
3 Broy./Diag. 0.50E+00 6.1 0.00768538 -7082.1756352276 -3.11E-01
4 Broy./Diag. 0.50E+00 6.1 0.00347289 -7081.9953434014 1.80E-01
5 Broy./Diag. 0.50E+00 6.1 0.00027927 -7081.9450116814 5.03E-02
6 Broy./Diag. 0.50E+00 6.1 0.00081569 -7081.9625573711 -1.75E-02
7 Broy./Diag. 0.50E+00 6.2 0.00036019 -7081.9711995500 -8.64E-03
8 Broy./Diag. 0.50E+00 6.2 0.00005034 -7081.9714709381 -2.71E-04
9 Broy./Diag. 0.50E+00 6.3 0.00003022 -7081.9732486088 -1.78E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001266 -7081.9718737198 1.37E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001110 -7081.9720535488 -1.80E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000762 -7081.9719765766 7.70E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213199672 0.0786800328
Core density on regular grids: 1199.9978058219 -0.0021941781
Total charge density on r-space grids: 0.0764858547
Total charge density g-space grids: 0.0764858547
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38462007537055
Hartree energy: 2880.45376641531675
Exchange-correlation energy: -891.98678710648096
DFT+U energy: 3.89876939726863
Total energy: -7081.97197657656943
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9719765766
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9719765766
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.961640711529
Deviation from target : 1.394E-02
Strength of constraint : 0.008862167172
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00125193 -7081.9718197166 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00098116 -7081.9561993391 1.56E-02
3 Broy./Diag. 0.50E+00 6.3 0.00017750 -7081.9740456545 -1.78E-02
4 Broy./Diag. 0.50E+00 6.3 0.00002673 -7081.9753194486 -1.27E-03
5 Broy./Diag. 0.50E+00 6.3 0.00001006 -7081.9741430441 1.18E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002174 -7081.9748069307 -6.64E-04
7 Broy./Diag. 0.50E+00 6.3 0.00001476 -7081.9750072483 -2.00E-04
8 Broy./Diag. 0.50E+00 6.3 0.00002027 -7081.9747786654 2.29E-04
9 Broy./Diag. 0.50E+00 6.3 0.00002724 -7081.9744950326 2.84E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000794 -7081.9741677165 3.27E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213195129 0.0786804871
Core density on regular grids: 1199.9978058219 -0.0021941781
Total charge density on r-space grids: 0.0764863090
Total charge density g-space grids: 0.0764863090
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38491957556744
Hartree energy: 2880.45079340278289
Exchange-correlation energy: -891.98652881222563
DFT+U energy: 3.89908330402076
Total energy: -7081.97416771646476
outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -7081.9741677165
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 2 RMS gradient = 0.31E-02 energy = -7081.9741677165
CDFT SCF loop converged in 2 iterations or 211 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950827742475
Deviation from target : 3.128E-03
Strength of constraint : 0.010779771852
------------------------------------------------------------------------
Integrated absolute spin density : 203.5816092497
Ideal and single determinant S**2 : 0.000000 112.405469
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.343 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.003 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.516
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.410 6.387 4.022 -0.797
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.436 6.342 4.094 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.018 0.529
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980395224177300
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004187 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003294 DX (ACCEPTED )= 0.003294 ***
*******************************************************************************
-------- Informations at step = 22 ------------
Optimization Method = SD
Total Energy = -7081.9803952242
Real energy change = 0.0000076411
Decrease in energy = NO
Used time = 2765.987
Convergence check :
Max. step size = 0.0008708210
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001736232
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0011067002
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002206525
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00710078 -7081.9717862413 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01061959 -7082.0211010990 -4.93E-02
3 Broy./Diag. 0.50E+00 6.1 0.00456872 -7081.8760009988 1.45E-01
4 Broy./Diag. 0.50E+00 6.1 0.00159536 -7081.9632890746 -8.73E-02
5 Broy./Diag. 0.50E+00 6.2 0.00019976 -7081.9834047051 -2.01E-02
6 Broy./Diag. 0.50E+00 6.2 0.00035656 -7081.9757659941 7.64E-03
7 Broy./Diag. 0.50E+00 6.1 0.00018688 -7081.9730537397 2.71E-03
8 Broy./Diag. 0.50E+00 6.2 0.00002593 -7081.9719843013 1.07E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004988 -7081.9709082814 1.08E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002753 -7081.9719965104 -1.09E-03
11 Broy./Diag. 0.50E+00 6.3 0.00000484 -7081.9719739289 2.26E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213232017 0.0786767983
Core density on regular grids: 1199.9978057067 -0.0021942933
Total charge density on r-space grids: 0.0764825050
Total charge density g-space grids: 0.0764825050
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38733853946087
Hartree energy: 2880.44978079829798
Exchange-correlation energy: -891.98595765750258
DFT+U energy: 3.89936667738934
Total energy: -7081.97197392894122
outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -7081.9719739289
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.29E-02 energy = -7081.9719739289
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944817539467
Deviation from target : -2.882E-03
Strength of constraint : 0.011581642483
------------------------------------------------------------------------
Integrated absolute spin density : 203.5764574717
Ideal and single determinant S**2 : 0.000000 112.402719
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.739 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.520
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.785
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.739 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.522
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.002 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.407 6.391 4.016 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.739 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.738 0.001 0.524
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.529
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980405700581287
--------------------------
OPTIMIZATION STEP: 23
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00099818 -7081.9717762435 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00159498 -7081.9705516971 1.22E-03
3 Broy./Diag. 0.50E+00 6.1 0.00063278 -7081.9740318752 -3.48E-03
4 Broy./Diag. 0.50E+00 6.1 0.00023906 -7081.9719048718 2.13E-03
5 Broy./Diag. 0.50E+00 6.1 0.00004137 -7081.9715881708 3.17E-04
6 Broy./Diag. 0.50E+00 6.1 0.00007722 -7081.9716511992 -6.30E-05
7 Broy./Diag. 0.50E+00 6.1 0.00002709 -7081.9718092859 -1.58E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001925 -7081.9718571411 -4.79E-05
9 Broy./Diag. 0.50E+00 6.3 0.00001229 -7081.9717382427 1.19E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000795 -7081.9717511473 -1.29E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213064898 0.0786935102
Core density on regular grids: 1199.9978059244 -0.0021940756
Total charge density on r-space grids: 0.0764994346
Total charge density g-space grids: 0.0764994346
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38821432861278
Hartree energy: 2880.44871736036612
Exchange-correlation energy: -891.98566691415613
DFT+U energy: 3.89955477831352
Total energy: -7081.97175114729180
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9717511473
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.82E-02 energy = -7081.9717511473
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939479597028
Deviation from target : -8.220E-03
Strength of constraint : 0.012383513114
------------------------------------------------------------------------
Integrated absolute spin density : 203.5726899163
Ideal and single determinant S**2 : 0.000000 112.400476
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.345 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.346 10.438 -4.092 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.517
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.744 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.741 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.738 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.395 4.011 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.091 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.008 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980363157807005
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.004032 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003489 DX (ACCEPTED )= 0.003489 ***
*******************************************************************************
-------- Informations at step = 23 ------------
Optimization Method = SD
Total Energy = -7081.9803631578
Real energy change = 0.0000320664
Decrease in energy = NO
Used time = 185.371
Convergence check :
Max. step size = 0.0008160014
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001838841
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0009430760
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002125201
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00081162 -7081.9717732579 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00152027 -7081.9634586237 8.31E-03
3 Broy./Diag. 0.50E+00 6.1 0.00065824 -7081.9868812755 -2.34E-02
4 Broy./Diag. 0.50E+00 6.1 0.00016753 -7081.9728075671 1.41E-02
5 Broy./Diag. 0.50E+00 6.1 0.00002823 -7081.9703254795 2.48E-03
6 Broy./Diag. 0.50E+00 6.1 0.00006487 -7081.9716179822 -1.29E-03
7 Broy./Diag. 0.50E+00 6.1 0.00000966 -7081.9718374095 -2.19E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213028325 0.0786971675
Core density on regular grids: 1199.9978057577 -0.0021942423
Total charge density on r-space grids: 0.0765029252
Total charge density g-space grids: 0.0765029252
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38881090664245
Hartree energy: 2880.44766862462257
Exchange-correlation energy: -891.98540125380475
DFT+U energy: 3.89972803151848
Total energy: -7081.97183740952551
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7081.9718374095
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-01 energy = -7081.9718374095
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.934441717354
Deviation from target : -1.326E-02
Strength of constraint : 0.013185383746
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00383567 -7081.9717582268 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00290758 -7082.0188964409 -4.71E-02
3 Broy./Diag. 0.50E+00 6.3 0.00037437 -7081.9685260537 5.04E-02
4 Broy./Diag. 0.50E+00 6.3 0.00011820 -7081.9655662889 2.96E-03
5 Broy./Diag. 0.50E+00 6.3 0.00003949 -7081.9654426308 1.24E-04
6 Broy./Diag. 0.50E+00 6.3 0.00005939 -7081.9650134783 4.29E-04
7 Broy./Diag. 0.50E+00 6.3 0.00000938 -7081.9659403797 -9.27E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213033862 0.0786966138
Core density on regular grids: 1199.9978057577 -0.0021942423
Total charge density on r-space grids: 0.0765023715
Total charge density g-space grids: 0.0765023715
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39090014964358
Hartree energy: 2880.45093166132983
Exchange-correlation energy: -891.98483853151572
DFT+U energy: 3.89957182044395
Total energy: -7081.96594037969317
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9659403797
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.33E-02 energy = -7081.9659403797
CDFT SCF loop converged in 2 iterations or 161 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944374409702
Deviation from target : -3.326E-03
Strength of constraint : 0.010998538686
------------------------------------------------------------------------
Integrated absolute spin density : 203.5746685053
Ideal and single determinant S**2 : 0.000000 112.402445
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.782
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.345 4.093 -0.783
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.521
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.524
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.520
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.093 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.776
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.344 4.092 -0.780
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.001 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.003 0.522
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.738 2.738 -0.000 0.524
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.737 0.002 0.523
83 O 3 6.000 2.741 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.392 4.018 -0.801
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.094 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.343 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.741 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.725 0.020 0.529
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.738 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980339683474995
--------------------------
OPTIMIZATION STEP: 24
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00447352 -7081.9717855585 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00968033 -7082.0200341758 -4.82E-02
3 Broy./Diag. 0.50E+00 6.1 0.00412775 -7081.8721585306 1.48E-01
4 Broy./Diag. 0.50E+00 6.1 0.00144606 -7081.9642263475 -9.21E-02
5 Broy./Diag. 0.50E+00 6.1 0.00012044 -7081.9856042448 -2.14E-02
6 Broy./Diag. 0.50E+00 6.2 0.00047304 -7081.9753281273 1.03E-02
7 Broy./Diag. 0.50E+00 6.2 0.00007979 -7081.9712929548 4.04E-03
8 Broy./Diag. 0.50E+00 6.2 0.00006665 -7081.9714639177 -1.71E-04
9 Broy./Diag. 0.50E+00 6.2 0.00002135 -7081.9715182620 -5.43E-05
10 Broy./Diag. 0.50E+00 6.3 0.00002332 -7081.9720968952 -5.79E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001232 -7081.9716732445 4.24E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000654 -7081.9716674427 5.80E-06
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213129118 0.0786870882
Core density on regular grids: 1199.9978057281 -0.0021942719
Total charge density on r-space grids: 0.0764928162
Total charge density g-space grids: 0.0764928162
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38547065161310
Hartree energy: 2880.45278334538125
Exchange-correlation energy: -891.98648337528175
DFT+U energy: 3.89894176154885
Total energy: -7081.97166744265451
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9716674427
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.93E-02 energy = -7081.9716674427
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956965766808
Deviation from target : 9.266E-03
Strength of constraint : 0.009613564257
------------------------------------------------------------------------
Integrated absolute spin density : 203.5857520340
Ideal and single determinant S**2 : 0.000000 112.408085
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 -0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.731 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.413 6.383 4.029 -0.796
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.528
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980399783483335
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003931 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.004564 DX (ACCEPTED )= 0.004564 ***
*******************************************************************************
-------- Informations at step = 24 ------------
Optimization Method = SD
Total Energy = -7081.9803997835
Real energy change = -0.0000366257
Decrease in energy = NO
Used time = 1313.986
Convergence check :
Max. step size = 0.0010309841
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0002405234
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0008881378
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002071980
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00690709 -7081.9717999321 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01242163 -7081.9137174532 5.81E-02
3 Broy./Diag. 0.50E+00 6.1 0.00490452 -7082.0878781538 -1.74E-01
4 Broy./Diag. 0.50E+00 6.1 0.00212635 -7081.9842667004 1.04E-01
5 Broy./Diag. 0.50E+00 6.2 0.00017185 -7081.9560590470 2.82E-02
6 Broy./Diag. 0.50E+00 6.1 0.00054843 -7081.9666724831 -1.06E-02
7 Broy./Diag. 0.50E+00 6.2 0.00019501 -7081.9720111113 -5.34E-03
8 Broy./Diag. 0.50E+00 6.2 0.00006094 -7081.9719672703 4.38E-05
9 Broy./Diag. 0.50E+00 6.2 0.00001939 -7081.9726642917 -6.97E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001076 -7081.9717438071 9.20E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000705 -7081.9720309865 -2.87E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213117754 0.0786882246
Core density on regular grids: 1199.9978057661 -0.0021942339
Total charge density on r-space grids: 0.0764939908
Total charge density g-space grids: 0.0764939908
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38368278443477
Hartree energy: 2880.45492082812234
Exchange-correlation energy: -891.98692734794156
DFT+U energy: 3.89861584333450
Total energy: -7081.97203098646150
outer SCF iter = 1 RMS gradient = 0.70E-05 energy = -7081.9720309865
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.18E-01 energy = -7081.9720309865
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.965419749331
Deviation from target : 1.772E-02
Strength of constraint : 0.008228589829
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00141348 -7081.9718114201 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00058020 -7082.0008929235 -2.91E-02
3 Broy./Diag. 0.50E+00 6.3 0.00041603 -7081.9820337943 1.89E-02
4 Broy./Diag. 0.50E+00 6.3 0.00012651 -7081.9752612344 6.77E-03
5 Broy./Diag. 0.50E+00 6.3 0.00014380 -7081.9737925081 1.47E-03
6 Broy./Diag. 0.50E+00 6.3 0.00009786 -7081.9711555306 2.64E-03
7 Broy./Diag. 0.50E+00 6.3 0.00007029 -7081.9689758081 2.18E-03
8 Broy./Diag. 0.50E+00 6.3 0.00004751 -7081.9677308008 1.25E-03
9 Broy./Diag. 0.50E+00 6.4 0.00002732 -7081.9668630368 8.68E-04
10 Broy./Diag. 0.50E+00 6.3 0.00004810 -7081.9661220804 7.41E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001591 -7081.9653951721 7.27E-04
12 Broy./Diag. 0.50E+00 6.3 0.00002070 -7081.9647922073 6.03E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001590 -7081.9645063309 2.86E-04
14 Broy./Diag. 0.50E+00 6.3 0.00001865 -7081.9639223504 5.84E-04
15 Broy./Diag. 0.50E+00 6.3 0.00001443 -7081.9635019181 4.20E-04
16 Broy./Diag. 0.50E+00 6.3 0.00003500 -7081.9640345144 -5.33E-04
17 Broy./Diag. 0.50E+00 6.3 0.00004873 -7081.9646310335 -5.97E-04
18 Broy./Diag. 0.50E+00 6.3 0.00006846 -7081.9659270286 -1.30E-03
19 Broy./Diag. 0.50E+00 6.3 0.00013008 -7081.9679791091 -2.05E-03
20 Broy./Diag. 0.50E+00 6.3 0.00002887 -7081.9711476317 -3.17E-03
21 Broy./Diag. 0.50E+00 6.3 0.00000380 -7081.9712971440 -1.50E-04
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -1199.9213111233 0.0786888767
Core density on regular grids: 1199.9978057661 -0.0021942339
Total charge density on r-space grids: 0.0764946428
Total charge density g-space grids: 0.0764946428
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38657596776784
Hartree energy: 2880.45055723590986
Exchange-correlation energy: -891.98519426689938
DFT+U energy: 3.89925631692342
Total energy: -7081.97129714398852
outer SCF iter = 1 RMS gradient = 0.38E-05 energy = -7081.9712971440
outer SCF loop converged in 1 iterations or 21 steps
CDFT SCF iter = 2 RMS gradient = 0.21E-02 energy = -7081.9712971440
CDFT SCF loop converged in 2 iterations or 112 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945570057249
Deviation from target : -2.130E-03
Strength of constraint : 0.011030686329
------------------------------------------------------------------------
Integrated absolute spin density : 203.5784287483
Ideal and single determinant S**2 : 0.000000 112.403811
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.781
8 Fe 1 16.000 10.438 6.344 4.093 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 0.000 0.523
23 O 3 6.000 2.740 2.737 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.014 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.742 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.741 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.019 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.521
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.529
113 O 3 6.000 2.741 2.737 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980389188264780
--------------------------
OPTIMIZATION STEP: 25
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00794712 -7081.9718782123 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.01127801 -7082.0165477337 -4.47E-02
3 Broy./Diag. 0.50E+00 6.1 0.00478953 -7081.8835085517 1.33E-01
4 Broy./Diag. 0.50E+00 6.1 0.00186888 -7081.9629825189 -7.95E-02
5 Broy./Diag. 0.50E+00 6.1 0.00016724 -7081.9842126869 -2.12E-02
6 Broy./Diag. 0.50E+00 6.1 0.00033820 -7081.9761588025 8.05E-03
7 Broy./Diag. 0.50E+00 6.2 0.00023641 -7081.9742126137 1.95E-03
8 Broy./Diag. 0.50E+00 6.2 0.00004474 -7081.9719663776 2.25E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004220 -7081.9710639307 9.02E-04
10 Broy./Diag. 0.50E+00 6.3 0.00003466 -7081.9722648951 -1.20E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001255 -7081.9721744990 9.04E-05
12 Broy./Diag. 0.50E+00 6.3 0.00001785 -7081.9719960129 1.78E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001863 -7081.9718820315 1.14E-04
14 Broy./Diag. 0.50E+00 6.3 0.00000482 -7081.9717102877 1.72E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213311268 0.0786688732
Core density on regular grids: 1199.9978056234 -0.0021943766
Total charge density on r-space grids: 0.0764744965
Total charge density g-space grids: 0.0764744965
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38830013951610
Hartree energy: 2880.44870153378406
Exchange-correlation energy: -891.98570239504102
DFT+U energy: 3.89956552261167
Total energy: -7081.97171028768480
outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -7081.9717102877
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.85E-02 energy = -7081.9717102877
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939169535016
Deviation from target : -8.530E-03
Strength of constraint : 0.012447808400
------------------------------------------------------------------------
Integrated absolute spin density : 203.5725003135
Ideal and single determinant S**2 : 0.000000 112.400349
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.345 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.092 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.744 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.395 4.010 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.008 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.519
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980504954296521
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003813 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.004081 DX (ACCEPTED )= 0.004081 ***
*******************************************************************************
-------- Informations at step = 25 ------------
Optimization Method = SD
Total Energy = -7081.9805049543
Real energy change = -0.0001051708
Decrease in energy = YES
Used time = 1963.845
Convergence check :
Max. step size = 0.0008056918
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0002150847
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007528693
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002009833
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00267132 -7081.9719313711 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00333788 -7081.9594043276 1.25E-02
3 Broy./Diag. 0.50E+00 6.1 0.00136958 -7081.9942633420 -3.49E-02
4 Broy./Diag. 0.50E+00 6.1 0.00059678 -7081.9745018924 1.98E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006041 -7081.9689446337 5.56E-03
6 Broy./Diag. 0.50E+00 6.1 0.00014617 -7081.9709547512 -2.01E-03
7 Broy./Diag. 0.50E+00 6.2 0.00005209 -7081.9717378385 -7.83E-04
8 Broy./Diag. 0.50E+00 6.2 0.00004902 -7081.9723027910 -5.65E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001629 -7081.9720048022 2.98E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002074 -7081.9716780032 3.27E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000817 -7081.9718485384 -1.71E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213295273 0.0786704727
Core density on regular grids: 1199.9978056747 -0.0021943253
Total charge density on r-space grids: 0.0764761474
Total charge density g-space grids: 0.0764761474
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38960285523808
Hartree energy: 2880.44661686902600
Exchange-correlation energy: -891.98523985396764
DFT+U energy: 3.89988613933249
Total energy: -7081.97184853835643
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9718485384
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.18E-01 energy = -7081.9718485384
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.929982996321
Deviation from target : -1.772E-02
Strength of constraint : 0.013864930471
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00002221 -7081.9719186562 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00003892 -7081.9716702309 2.48E-04
3 Broy./Diag. 0.50E+00 6.3 0.00000376 -7081.9722223701 -5.52E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -1199.9213301246 0.0786698754
Core density on regular grids: 1199.9978056747 -0.0021943253
Total charge density on r-space grids: 0.0764755501
Total charge density g-space grids: 0.0764755501
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38648413275087
Hartree energy: 2880.45061131713010
Exchange-correlation energy: -891.98609634787658
DFT+U energy: 3.89924965412117
Total energy: -7081.97222237008191
outer SCF iter = 1 RMS gradient = 0.38E-05 energy = -7081.9722223701
outer SCF loop converged in 1 iterations or 3 steps
CDFT SCF iter = 2 RMS gradient = 0.20E-03 energy = -7081.9722223701
CDFT SCF loop converged in 2 iterations or 129 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947500287420
Deviation from target : -1.997E-04
Strength of constraint : 0.011132229534
------------------------------------------------------------------------
Integrated absolute spin density : 203.5789243080
Ideal and single determinant S**2 : 0.000000 112.404086
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.003 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.741 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.525
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.014 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.739 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.740 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.520
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.019 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.781
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.529
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.522
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980495073387829
--------------------------
OPTIMIZATION STEP: 26
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.5 0.00365307 -7081.9719469090 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00402410 -7081.9582890236 1.37E-02
3 Broy./Diag. 0.50E+00 6.1 0.00162360 -7081.9989978258 -4.07E-02
4 Broy./Diag. 0.50E+00 6.1 0.00071822 -7081.9751283076 2.39E-02
5 Broy./Diag. 0.50E+00 6.1 0.00009590 -7081.9687374722 6.39E-03
6 Broy./Diag. 0.50E+00 6.1 0.00019069 -7081.9706529384 -1.92E-03
7 Broy./Diag. 0.50E+00 6.2 0.00011671 -7081.9708864706 -2.34E-04
8 Broy./Diag. 0.50E+00 6.2 0.00002169 -7081.9722644787 -1.38E-03
9 Broy./Diag. 0.50E+00 6.2 0.00001602 -7081.9722832322 -1.88E-05
10 Broy./Diag. 0.50E+00 6.3 0.00000664 -7081.9718672469 4.16E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213425910 0.0786574090
Core density on regular grids: 1199.9978059304 -0.0021940696
Total charge density on r-space grids: 0.0764633393
Total charge density g-space grids: 0.0764633393
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38550495406434
Hartree energy: 2880.45249787144257
Exchange-correlation energy: -891.98645025148289
DFT+U energy: 3.89897303510034
Total energy: -7081.97186724691619
outer SCF iter = 1 RMS gradient = 0.66E-05 energy = -7081.9718672469
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.77E-02 energy = -7081.9718672469
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955446727679
Deviation from target : 7.747E-03
Strength of constraint : 0.009816650668
------------------------------------------------------------------------
Integrated absolute spin density : 203.5851404500
Ideal and single determinant S**2 : 0.000000 112.407653
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.003 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.384 4.028 -0.796
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.740 0.001 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980546889091784
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003796 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.004460 DX (ACCEPTED )= 0.004460 ***
*******************************************************************************
-------- Informations at step = 26 ------------
Optimization Method = SD
Total Energy = -7081.9805468891
Real energy change = -0.0000419348
Decrease in energy = YES
Used time = 1688.029
Convergence check :
Max. step size = 0.0008625005
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0002350499
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007341784
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0002000793
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00186982 -7081.9719681044 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00211446 -7081.9798886058 -7.92E-03
3 Broy./Diag. 0.50E+00 6.1 0.00087452 -7081.9562970745 2.36E-02
4 Broy./Diag. 0.50E+00 6.1 0.00033556 -7081.9703857952 -1.41E-02
5 Broy./Diag. 0.50E+00 6.1 0.00004859 -7081.9735829842 -3.20E-03
6 Broy./Diag. 0.50E+00 6.1 0.00009671 -7081.9725004526 1.08E-03
7 Broy./Diag. 0.50E+00 6.2 0.00005425 -7081.9724127956 8.77E-05
8 Broy./Diag. 0.50E+00 6.2 0.00001785 -7081.9716945518 7.18E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001519 -7081.9719052033 -2.11E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000661 -7081.9720990325 -1.94E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213372648 0.0786627352
Core density on regular grids: 1199.9978059940 -0.0021940060
Total charge density on r-space grids: 0.0764687293
Total charge density g-space grids: 0.0764687293
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38386324763269
Hartree energy: 2880.45451270054491
Exchange-correlation energy: -891.98680982117173
DFT+U energy: 3.89866776919511
Total energy: -7081.97209903248677
outer SCF iter = 1 RMS gradient = 0.66E-05 energy = -7081.9720990325
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.16E-01 energy = -7081.9720990325
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.963694956392
Deviation from target : 1.599E-02
Strength of constraint : 0.008501071802
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00005743 -7081.9719558898 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00004665 -7081.9722793358 -3.23E-04
3 Broy./Diag. 0.50E+00 6.3 0.00001848 -7081.9719084959 3.71E-04
4 Broy./Diag. 0.50E+00 6.3 0.00000377 -7081.9717201881 1.88E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1199.9213366966 0.0786633034
Core density on regular grids: 1199.9978059940 -0.0021940060
Total charge density on r-space grids: 0.0764692975
Total charge density g-space grids: 0.0764692975
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38678344367690
Hartree energy: 2880.45065866701316
Exchange-correlation energy: -891.98593653295188
DFT+U energy: 3.89925635319352
Total energy: -7081.97172018808669
outer SCF iter = 1 RMS gradient = 0.38E-05 energy = -7081.9717201881
outer SCF loop converged in 1 iterations or 4 steps
CDFT SCF iter = 2 RMS gradient = 0.12E-02 energy = -7081.9717201881
CDFT SCF loop converged in 2 iterations or 45 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946506878585
Deviation from target : -1.193E-03
Strength of constraint : 0.011076875909
------------------------------------------------------------------------
Integrated absolute spin density : 203.5789668934
Ideal and single determinant S**2 : 0.000000 112.404100
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.521
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.006 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.738 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.780
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.780
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.520
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.003 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.389 4.019 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.739 0.003 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980532710174884
--------------------------
OPTIMIZATION STEP: 27
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00334165 -7081.9719498463 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00359270 -7081.9831277353 -1.12E-02
3 Broy./Diag. 0.50E+00 6.1 0.00150111 -7081.9519513506 3.12E-02
4 Broy./Diag. 0.50E+00 6.1 0.00062937 -7081.9699514875 -1.80E-02
5 Broy./Diag. 0.50E+00 6.2 0.00008127 -7081.9742196193 -4.27E-03
6 Broy./Diag. 0.50E+00 6.2 0.00019463 -7081.9728411804 1.38E-03
7 Broy./Diag. 0.50E+00 6.2 0.00009081 -7081.9727280681 1.13E-04
8 Broy./Diag. 0.50E+00 6.2 0.00004863 -7081.9715298359 1.20E-03
9 Broy./Diag. 0.50E+00 6.2 0.00002437 -7081.9719370014 -4.07E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001564 -7081.9721308186 -1.94E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000511 -7081.9719703828 1.60E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213370732 0.0786629268
Core density on regular grids: 1199.9978062495 -0.0021937505
Total charge density on r-space grids: 0.0764691762
Total charge density g-space grids: 0.0764691762
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38780449383012
Hartree energy: 2880.44901113154174
Exchange-correlation energy: -891.98573770332405
DFT+U energy: 3.89951552992528
Total energy: -7081.97197038280774
outer SCF iter = 1 RMS gradient = 0.51E-05 energy = -7081.9719703828
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.77E-02 energy = -7081.9719703828
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940005176186
Deviation from target : -7.695E-03
Strength of constraint : 0.012337101149
------------------------------------------------------------------------
Integrated absolute spin density : 203.5733571563
Ideal and single determinant S**2 : 0.000000 112.400790
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.741 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.002 0.519
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.092 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.741 2.738 0.003 0.522
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.739 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.739 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.395 4.011 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.778
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.522
107 O 3 6.000 2.741 2.739 0.003 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.524
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.524
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.003 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980550734889221
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003629 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.007635 DX (ACCEPTED )= 0.007635 ***
*******************************************************************************
-------- Informations at step = 27 ------------
Optimization Method = SD
Total Energy = -7081.9805507349
Real energy change = -0.0000038458
Decrease in energy = YES
Used time = 704.201
Convergence check :
Max. step size = 0.0011962697
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0004024172
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005686129
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001912776
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00226097 -7081.9720062965 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00208121 -7081.9654144571 6.59E-03
3 Broy./Diag. 0.50E+00 6.1 0.00085594 -7081.9840121402 -1.86E-02
4 Broy./Diag. 0.50E+00 6.1 0.00037650 -7081.9733585285 1.07E-02
5 Broy./Diag. 0.50E+00 6.1 0.00003916 -7081.9705448234 2.81E-03
6 Broy./Diag. 0.50E+00 6.1 0.00009291 -7081.9714838950 -9.39E-04
7 Broy./Diag. 0.50E+00 6.2 0.00005841 -7081.9716515416 -1.68E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003017 -7081.9721783272 -5.27E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001034 -7081.9721039102 7.44E-05
10 Broy./Diag. 0.50E+00 6.3 0.00001031 -7081.9719167094 1.87E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000368 -7081.9720171723 -1.00E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213385302 0.0786614698
Core density on regular grids: 1199.9978058105 -0.0021941895
Total charge density on r-space grids: 0.0764672803
Total charge density g-space grids: 0.0764672803
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38895963319464
Hartree energy: 2880.44725880780197
Exchange-correlation energy: -891.98535108503927
DFT+U energy: 3.89980122163277
Total energy: -7081.97201717228927
outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -7081.9720171723
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.16E-01 energy = -7081.9720171723
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.931752238481
Deviation from target : -1.595E-02
Strength of constraint : 0.013597326390
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00018398 -7081.9720009124 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00016095 -7081.9738062809 -1.81E-03
3 Broy./Diag. 0.50E+00 6.3 0.00001939 -7081.9716807777 2.13E-03
4 Broy./Diag. 0.50E+00 6.3 0.00000303 -7081.9716027761 7.80E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1199.9213390860 0.0786609140
Core density on regular grids: 1199.9978058105 -0.0021941895
Total charge density on r-space grids: 0.0764667245
Total charge density g-space grids: 0.0764667245
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38686079771605
Hartree energy: 2880.45091097017666
Exchange-correlation energy: -891.98616868296631
DFT+U energy: 3.89925818375215
Total energy: -7081.97160277609419
outer SCF iter = 1 RMS gradient = 0.30E-05 energy = -7081.9716027761
outer SCF loop converged in 1 iterations or 4 steps
CDFT SCF iter = 2 RMS gradient = 0.44E-03 energy = -7081.9716027761
CDFT SCF loop converged in 2 iterations or 44 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948137406172
Deviation from target : 4.374E-04
Strength of constraint : 0.011106812296
------------------------------------------------------------------------
Integrated absolute spin density : 203.5790010663
Ideal and single determinant S**2 : 0.000000 112.404178
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.519
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.738 0.002 0.521
51 O 3 6.000 2.742 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.003 0.520
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.739 0.002 0.520
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.409 6.390 4.019 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.517
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.742 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.001 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.003 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980578928730210
--------------------------
OPTIMIZATION STEP: 28
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00214931 -7081.9719757972 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00154883 -7081.9678832484 4.09E-03
3 Broy./Diag. 0.50E+00 6.1 0.00066751 -7081.9778570176 -9.97E-03
4 Broy./Diag. 0.50E+00 6.1 0.00029901 -7081.9721390126 5.72E-03
5 Broy./Diag. 0.50E+00 6.2 0.00007798 -7081.9714966721 6.42E-04
6 Broy./Diag. 0.50E+00 6.2 0.00010471 -7081.9719458872 -4.49E-04
7 Broy./Diag. 0.50E+00 6.2 0.00003256 -7081.9718987717 4.71E-05
8 Broy./Diag. 0.50E+00 6.2 0.00005109 -7081.9721411865 -2.42E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001394 -7081.9719248695 2.16E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001926 -7081.9719783527 -5.35E-05
11 Broy./Diag. 0.50E+00 6.3 0.00000485 -7081.9720300494 -5.17E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213318777 0.0786681223
Core density on regular grids: 1199.9978055756 -0.0021944244
Total charge density on r-space grids: 0.0764736979
Total charge density g-space grids: 0.0764736979
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38505120828449
Hartree energy: 2880.45277859994258
Exchange-correlation energy: -891.98641982524475
DFT+U energy: 3.89895734780674
Total energy: -7081.97203004943094
outer SCF iter = 1 RMS gradient = 0.49E-05 energy = -7081.9720300494
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.72E-02 energy = -7081.9720300494
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954941691987
Deviation from target : 7.242E-03
Strength of constraint : 0.009876523443
------------------------------------------------------------------------
Integrated absolute spin density : 203.5851752224
Ideal and single determinant S**2 : 0.000000 112.407638
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.739 0.002 0.521
85 O 3 6.000 2.741 2.741 -0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.384 4.027 -0.796
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.001 0.520
108 O 3 6.000 2.737 2.741 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.001 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980575027354462
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003411 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002164 DX (ACCEPTED )= 0.002164 ***
*******************************************************************************
-------- Informations at step = 28 ------------
Optimization Method = SD
Total Energy = -7081.9805750274
Real energy change = -0.0000242925
Decrease in energy = YES
Used time = 603.466
Convergence check :
Max. step size = 0.0003549760
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001140426
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005595218
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001797568
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00095563 -7081.9719800577 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00030136 -7081.9705403776 1.44E-03
3 Broy./Diag. 0.50E+00 6.1 0.00012488 -7081.9760882937 -5.55E-03
4 Broy./Diag. 0.50E+00 6.1 0.00008034 -7081.9720826891 4.01E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005320 -7081.9719194444 1.63E-04
6 Broy./Diag. 0.50E+00 6.1 0.00002020 -7081.9720955273 -1.76E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002507 -7081.9718091482 2.86E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001324 -7081.9722953345 -4.86E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000788 -7081.9720625694 2.33E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213267152 0.0786732848
Core density on regular grids: 1199.9978057696 -0.0021942304
Total charge density on r-space grids: 0.0764790543
Total charge density g-space grids: 0.0764790543
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38376434952170
Hartree energy: 2880.45457507223909
Exchange-correlation energy: -891.98674786277263
DFT+U energy: 3.89868443394650
Total energy: -7081.97206256944264
outer SCF iter = 1 RMS gradient = 0.79E-05 energy = -7081.9720625694
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.15E-01 energy = -7081.9720625694
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.962774837925
Deviation from target : 1.507E-02
Strength of constraint : 0.008646234590
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00307110 -7081.9719616820 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00132220 -7081.9207764254 5.12E-02
3 Broy./Diag. 0.50E+00 6.3 0.00048799 -7081.9550343543 -3.43E-02
4 Broy./Diag. 0.50E+00 6.3 0.00007130 -7081.9623782462 -7.34E-03
5 Broy./Diag. 0.50E+00 6.3 0.00022808 -7081.9632973727 -9.19E-04
6 Broy./Diag. 0.50E+00 6.3 0.00010272 -7081.9690188658 -5.72E-03
7 Broy./Diag. 0.50E+00 6.3 0.00003206 -7081.9704599388 -1.44E-03
8 Broy./Diag. 0.50E+00 6.3 0.00030486 -7081.9714175165 -9.58E-04
9 Broy./Diag. 0.50E+00 6.3 0.00032765 -7081.9769300316 -5.51E-03
10 Broy./Diag. 0.50E+00 6.3 0.00016293 -7081.9817173934 -4.79E-03
11 Broy./Diag. 0.50E+00 6.3 0.00007864 -7081.9842144746 -2.50E-03
12 Broy./Diag. 0.50E+00 6.3 0.00002442 -7081.9856985225 -1.48E-03
13 Broy./Diag. 0.50E+00 6.3 0.00002263 -7081.9854438307 2.55E-04
14 Broy./Diag. 0.50E+00 6.3 0.00007862 -7081.9862718315 -8.28E-04
15 Broy./Diag. 0.50E+00 6.3 0.00020282 -7081.9868160374 -5.44E-04
16 Broy./Diag. 0.50E+00 6.3 0.00006652 -7081.9833645402 3.45E-03
17 Broy./Diag. 0.50E+00 6.3 0.00009623 -7081.9820907926 1.27E-03
18 Broy./Diag. 0.50E+00 6.3 0.00025335 -7081.9855106616 -3.42E-03
19 Broy./Diag. 0.50E+00 6.3 0.00013739 -7081.9907728992 -5.26E-03
20 Broy./Diag. 0.50E+00 6.3 0.00007261 -7081.9899282961 8.45E-04
21 Broy./Diag. 0.50E+00 6.3 0.00013198 -7081.9861831625 3.75E-03
22 Broy./Diag. 0.50E+00 6.3 0.00018264 -7081.9808560039 5.33E-03
23 Broy./Diag. 0.50E+00 6.3 0.00002862 -7081.9754268681 5.43E-03
24 Broy./Diag. 0.50E+00 6.3 0.00004278 -7081.9742718399 1.16E-03
25 Broy./Diag. 0.50E+00 6.3 0.00008759 -7081.9744095323 -1.38E-04
26 Broy./Diag. 0.50E+00 6.3 0.00006335 -7081.9734661957 9.43E-04
27 Broy./Diag. 0.50E+00 6.3 0.00002297 -7081.9724228746 1.04E-03
28 Broy./Diag. 0.50E+00 6.3 0.00003206 -7081.9732155055 -7.93E-04
29 Broy./Diag. 0.50E+00 6.3 0.00001517 -7081.9731506445 6.49E-05
30 Broy./Diag. 0.50E+00 6.3 0.00006047 -7081.9727998360 3.51E-04
31 Broy./Diag. 0.50E+00 6.3 0.00020040 -7081.9703972189 2.40E-03
32 Broy./Diag. 0.50E+00 6.3 0.00004440 -7081.9664262319 3.97E-03
33 Broy./Diag. 0.50E+00 6.3 0.00003413 -7081.9656281932 7.98E-04
34 Broy./Diag. 0.50E+00 6.3 0.00002158 -7081.9646228296 1.01E-03
35 Broy./Diag. 0.50E+00 6.3 0.00000854 -7081.9643447125 2.78E-04
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1199.9213262262 0.0786737738
Core density on regular grids: 1199.9978057696 -0.0021942304
Total charge density on r-space grids: 0.0764795433
Total charge density g-space grids: 0.0764795433
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39191255048445
Hartree energy: 2880.45143983941171
Exchange-correlation energy: -891.98474573117664
DFT+U energy: 3.89955347241302
Total energy: -7081.96434471248995
outer SCF iter = 1 RMS gradient = 0.85E-05 energy = -7081.9643447125
outer SCF loop converged in 1 iterations or 35 steps
CDFT SCF iter = 2 RMS gradient = 0.32E-02 energy = -7081.9643447125
CDFT SCF loop converged in 2 iterations or 89 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944479316513
Deviation from target : -3.221E-03
Strength of constraint : 0.011159326651
------------------------------------------------------------------------
Integrated absolute spin density : 203.5745150209
Ideal and single determinant S**2 : 0.000000 112.402318
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.093 -0.782
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.438 6.345 4.093 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.778
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.000 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.741 2.739 0.001 0.520
25 O 3 6.000 2.740 2.739 0.001 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.741 -0.001 0.519
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.343 4.093 -0.779
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.092 -0.779
39 Fe 1 16.000 10.437 6.342 4.095 -0.779
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.344 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.341 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.741 -0.002 0.520
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.523
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.408 6.391 4.018 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.343 4.093 -0.778
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980544763159742
--------------------------
OPTIMIZATION STEP: 29
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00710833 -7081.9719777203 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01034185 -7082.0407989538 -6.88E-02
3 Broy./Diag. 0.50E+00 6.2 0.00444004 -7081.8408486363 2.00E-01
4 Broy./Diag. 0.50E+00 6.1 0.00160440 -7081.9586838701 -1.18E-01
5 Broy./Diag. 0.50E+00 6.1 0.00021078 -7081.9895073869 -3.08E-02
6 Broy./Diag. 0.50E+00 6.1 0.00032621 -7081.9779377477 1.16E-02
7 Broy./Diag. 0.50E+00 6.2 0.00020020 -7081.9743240665 3.61E-03
8 Broy./Diag. 0.50E+00 6.2 0.00004659 -7081.9722084297 2.12E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004830 -7081.9707762559 1.43E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002636 -7081.9720082274 -1.23E-03
11 Broy./Diag. 0.50E+00 6.3 0.00000481 -7081.9721259936 -1.18E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213361349 0.0786638651
Core density on regular grids: 1199.9978052774 -0.0021947226
Total charge density on r-space grids: 0.0764691425
Total charge density g-space grids: 0.0764691425
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38749415118036
Hartree energy: 2880.44918146368582
Exchange-correlation energy: -891.98574574103577
DFT+U energy: 3.89951607425764
Total energy: -7081.97212599357226
outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -7081.9721259936
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.83E-02 energy = -7081.9721259936
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939418564226
Deviation from target : -8.281E-03
Strength of constraint : 0.012442129858
------------------------------------------------------------------------
Integrated absolute spin density : 203.5732955344
Ideal and single determinant S**2 : 0.000000 112.400691
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.740 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.395 4.010 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.342 4.095 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.520
108 O 3 6.000 2.737 2.741 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980603222535137
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003257 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003588 DX (ACCEPTED )= 0.003588 ***
*******************************************************************************
-------- Informations at step = 29 ------------
Optimization Method = SD
Total Energy = -7081.9806032225
Real energy change = -0.0000281952
Decrease in energy = YES
Used time = 1572.911
Convergence check :
Max. step size = 0.0004911682
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001890993
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004458015
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001716332
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1914
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00594631 -7081.9720096806 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00932870 -7081.8997906406 7.22E-02
3 Broy./Diag. 0.50E+00 6.1 0.00384138 -7082.1084643016 -2.09E-01
4 Broy./Diag. 0.50E+00 6.1 0.00153890 -7081.9877191846 1.21E-01
5 Broy./Diag. 0.50E+00 6.1 0.00017678 -7081.9542601205 3.35E-02
6 Broy./Diag. 0.50E+00 6.1 0.00032779 -7081.9661647355 -1.19E-02
7 Broy./Diag. 0.50E+00 6.2 0.00018406 -7081.9706344758 -4.47E-03
8 Broy./Diag. 0.50E+00 6.2 0.00002567 -7081.9717845858 -1.15E-03
9 Broy./Diag. 0.50E+00 6.2 0.00003677 -7081.9731047821 -1.32E-03
10 Broy./Diag. 0.50E+00 6.3 0.00002758 -7081.9722141417 8.91E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000940 -7081.9719663163 2.48E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213369053 0.0786630947
Core density on regular grids: 1199.9978052383 -0.0021947617
Total charge density on r-space grids: 0.0764683330
Total charge density g-space grids: 0.0764683330
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38920149593878
Hartree energy: 2880.44709866160429
Exchange-correlation energy: -891.98539689208064
DFT+U energy: 3.89982651117876
Total energy: -7081.97196631628594
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9719663163
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-01 energy = -7081.9719663163
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.931146916290
Deviation from target : -1.655E-02
Strength of constraint : 0.013724933066
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00044677 -7081.9720316088 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00024921 -7081.9496625093 2.24E-02
3 Broy./Diag. 0.50E+00 6.3 0.00006113 -7081.9684781276 -1.88E-02
4 Broy./Diag. 0.50E+00 6.3 0.00002993 -7081.9704023897 -1.92E-03
5 Broy./Diag. 0.50E+00 6.3 0.00001371 -7081.9713257466 -9.23E-04
6 Broy./Diag. 0.50E+00 6.3 0.00001297 -7081.9711280952 1.98E-04
7 Broy./Diag. 0.50E+00 6.3 0.00001692 -7081.9712822611 -1.54E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000314 -7081.9719338675 -6.52E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213371735 0.0786628265
Core density on regular grids: 1199.9978052383 -0.0021947617
Total charge density on r-space grids: 0.0764680647
Total charge density g-space grids: 0.0764680647
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38714778042140
Hartree energy: 2880.44894711108100
Exchange-correlation energy: -891.98495706648305
DFT+U energy: 3.89948557679596
Total energy: -7081.97193386745857
outer SCF iter = 1 RMS gradient = 0.31E-05 energy = -7081.9719338675
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 2 RMS gradient = 0.72E-02 energy = -7081.9719338675
CDFT SCF loop converged in 2 iterations or 84 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940465004026
Deviation from target : -7.235E-03
Strength of constraint : 0.012213733404
------------------------------------------------------------------------
Integrated absolute spin density : 203.5734519868
Ideal and single determinant S**2 : 0.000000 112.400843
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.522
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.739 0.000 0.521
26 O 3 6.000 2.740 2.738 0.002 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.518
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.519
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.394 4.012 -0.800
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.779
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.341 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.520
108 O 3 6.000 2.737 2.741 -0.005 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980610933791468
--------------------------
OPTIMIZATION STEP: 30
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00161915 -7081.9720617569 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00284808 -7082.0017420767 -2.97E-02
3 Broy./Diag. 0.50E+00 6.1 0.00122216 -7081.9159462312 8.58E-02
4 Broy./Diag. 0.50E+00 6.1 0.00041708 -7081.9673817997 -5.14E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005372 -7081.9792225075 -1.18E-02
6 Broy./Diag. 0.50E+00 6.1 0.00013240 -7081.9738597903 5.36E-03
7 Broy./Diag. 0.50E+00 6.2 0.00003055 -7081.9715446289 2.32E-03
8 Broy./Diag. 0.50E+00 6.2 0.00002168 -7081.9717496544 -2.05E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001128 -7081.9717645130 -1.49E-05
10 Broy./Diag. 0.50E+00 6.3 0.00000557 -7081.9721915380 -4.27E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213474743 0.0786525257
Core density on regular grids: 1199.9978047735 -0.0021952265
Total charge density on r-space grids: 0.0764572992
Total charge density g-space grids: 0.0764572992
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38697540676458
Hartree energy: 2880.44979761996728
Exchange-correlation energy: -891.98583658449331
DFT+U energy: 3.89940937550616
Total energy: -7081.97219153795322
outer SCF iter = 1 RMS gradient = 0.56E-05 energy = -7081.9721915380
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.57E-02 energy = -7081.9721915380
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941988626408
Deviation from target : -5.711E-03
Strength of constraint : 0.011985336950
------------------------------------------------------------------------
Integrated absolute spin density : 203.5753429830
Ideal and single determinant S**2 : 0.000000 112.401923
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.521
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.393 4.013 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.095 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980656834528418
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003164 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003563 DX (ACCEPTED )= 0.003563 ***
*******************************************************************************
-------- Informations at step = 30 ------------
Optimization Method = SD
Total Energy = -7081.9806568345
Real energy change = -0.0000536120
Decrease in energy = YES
Used time = 3952.345
Convergence check :
Max. step size = 0.0007641814
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001877754
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006786270
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001667529
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00064584 -7081.9720881880 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00091439 -7081.9654519619 6.64E-03
3 Broy./Diag. 0.50E+00 6.1 0.00039502 -7081.9847158033 -1.93E-02
4 Broy./Diag. 0.50E+00 6.1 0.00014194 -7081.9729768107 1.17E-02
5 Broy./Diag. 0.50E+00 6.1 0.00002888 -7081.9707088827 2.27E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003754 -7081.9720966529 -1.39E-03
7 Broy./Diag. 0.50E+00 6.1 0.00001173 -7081.9721455130 -4.89E-05
8 Broy./Diag. 0.50E+00 6.3 0.00001260 -7081.9722983283 -1.53E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000425 -7081.9720796285 2.19E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213521843 0.0786478157
Core density on regular grids: 1199.9978047990 -0.0021952010
Total charge density on r-space grids: 0.0764526147
Total charge density g-space grids: 0.0764526147
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38693916963530
Hartree energy: 2880.45005772365039
Exchange-correlation energy: -891.98592123636217
DFT+U energy: 3.89936485951799
Total energy: -7081.97207962854372
outer SCF iter = 1 RMS gradient = 0.43E-05 energy = -7081.9720796285
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.44E-02 energy = -7081.9720796285
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943341551163
Deviation from target : -4.358E-03
Strength of constraint : 0.011756940495
------------------------------------------------------------------------
Integrated absolute spin density : 203.5763474658
Ideal and single determinant S**2 : 0.000000 112.402532
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.521
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.519
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.407 6.392 4.015 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.095 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980671677230021
--------------------------
OPTIMIZATION STEP: 31
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00020066 -7081.9721422953 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00036306 -7081.9731326800 -9.90E-04
3 Broy./Diag. 0.50E+00 6.1 0.00016787 -7081.9699415577 3.19E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004612 -7081.9720834375 -2.14E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001032 -7081.9722640349 -1.81E-04
6 Broy./Diag. 0.50E+00 6.1 0.00000876 -7081.9721036942 1.60E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213650369 0.0786349631
Core density on regular grids: 1199.9978049366 -0.0021950634
Total charge density on r-space grids: 0.0764398997
Total charge density g-space grids: 0.0764398997
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38668519079783
Hartree energy: 2880.45041310283477
Exchange-correlation energy: -891.98600975224713
DFT+U energy: 3.89930982716792
Total energy: -7081.97210369421737
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9721036942
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.29E-02 energy = -7081.9721036942
CDFT SCF loop converged in 1 iterations or 6 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944823677479
Deviation from target : -2.876E-03
Strength of constraint : 0.011528544041
------------------------------------------------------------------------
Integrated absolute spin density : 203.5775356065
Ideal and single determinant S**2 : 0.000000 112.403207
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.391 4.016 -0.799
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980723635735558
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002987 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003278 DX (ACCEPTED )= 0.003278 ***
*******************************************************************************
-------- Informations at step = 31 ------------
Optimization Method = SD
Total Energy = -7081.9807236357
Real energy change = -0.0000668012
Decrease in energy = YES
Used time = 147.889
Convergence check :
Max. step size = 0.0004962126
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001727567
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004521403
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001574129
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00013848 -7081.9721517966 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00016734 -7081.9709430252 1.21E-03
3 Broy./Diag. 0.50E+00 6.1 0.00008578 -7081.9746466908 -3.70E-03
4 Broy./Diag. 0.50E+00 6.1 0.00002995 -7081.9720745001 2.57E-03
5 Broy./Diag. 0.50E+00 6.1 0.00000769 -7081.9720885176 -1.40E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213674876 0.0786325124
Core density on regular grids: 1199.9978050136 -0.0021949864
Total charge density on r-space grids: 0.0764375260
Total charge density g-space grids: 0.0764375260
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38657226298028
Hartree energy: 2880.45065067245332
Exchange-correlation energy: -891.98609376490754
DFT+U energy: 3.89926830193166
Total energy: -7081.97208851764481
outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -7081.9720885176
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.15E-02 energy = -7081.9720885176
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946187883278
Deviation from target : -1.512E-03
Strength of constraint : 0.011300147587
------------------------------------------------------------------------
Integrated absolute spin density : 203.5785980306
Ideal and single determinant S**2 : 0.000000 112.403829
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.740 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.520
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.782
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.777
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.436 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980733109967332
--------------------------
OPTIMIZATION STEP: 32
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00016756 -7081.9721456820 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00026346 -7081.9727829959 -6.37E-04
3 Broy./Diag. 0.50E+00 6.0 0.00013507 -7081.9700900717 2.69E-03
4 Broy./Diag. 0.50E+00 6.1 0.00003529 -7081.9722677235 -2.18E-03
5 Broy./Diag. 0.50E+00 6.1 0.00000821 -7081.9721884658 7.93E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213596043 0.0786403957
Core density on regular grids: 1199.9978050002 -0.0021949998
Total charge density on r-space grids: 0.0764453959
Total charge density g-space grids: 0.0764453959
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38607869470889
Hartree energy: 2880.45111629631265
Exchange-correlation energy: -891.98611812268382
DFT+U energy: 3.89920474793001
Total energy: -7081.97218846575925
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9721884658
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-03 energy = -7081.9721884658
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947593506858
Deviation from target : -1.065E-04
Strength of constraint : 0.011071751132
------------------------------------------------------------------------
Integrated absolute spin density : 203.5795766972
Ideal and single determinant S**2 : 0.000000 112.404432
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.019 -0.798
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980726897165368
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002950 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002105 DX (ACCEPTED )= 0.002105 ***
*******************************************************************************
-------- Informations at step = 32 ------------
Optimization Method = SD
Total Energy = -7081.9807268972
Real energy change = -0.0000032614
Decrease in energy = YES
Used time = 117.005
Convergence check :
Max. step size = 0.0004405661
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001109298
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006175181
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001554844
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00028133 -7081.9721576610 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00044906 -7081.9731142139 -9.57E-04
3 Broy./Diag. 0.50E+00 6.0 0.00023913 -7081.9719870584 1.13E-03
4 Broy./Diag. 0.50E+00 6.2 0.00005385 -7081.9721617588 -1.75E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001540 -7081.9722056054 -4.38E-05
6 Broy./Diag. 0.50E+00 6.1 0.00001006 -7081.9720613370 1.44E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000547 -7081.9722141046 -1.53E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213675539 0.0786324461
Core density on regular grids: 1199.9978049234 -0.0021950766
Total charge density on r-space grids: 0.0764373695
Total charge density g-space grids: 0.0764373695
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38590108343396
Hartree energy: 2880.45137874706825
Exchange-correlation energy: -891.98619672467908
DFT+U energy: 3.89915767405089
Total energy: -7081.97221410457041
outer SCF iter = 1 RMS gradient = 0.55E-05 energy = -7081.9722141046
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-02 energy = -7081.9722141046
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948992820933
Deviation from target : 1.293E-03
Strength of constraint : 0.010843354678
------------------------------------------------------------------------
Integrated absolute spin density : 203.5806985628
Ideal and single determinant S**2 : 0.000000 112.405066
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.002 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.388 4.021 -0.798
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980739934736448
--------------------------
OPTIMIZATION STEP: 33
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00026939 -7081.9721308205 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00041077 -7081.9713067408 8.24E-04
3 Broy./Diag. 0.50E+00 6.1 0.00022454 -7081.9725731507 -1.27E-03
4 Broy./Diag. 0.50E+00 6.1 0.00005233 -7081.9721163131 4.57E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001619 -7081.9720800400 3.63E-05
6 Broy./Diag. 0.50E+00 6.1 0.00000971 -7081.9722417171 -1.62E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213532179 0.0786467821
Core density on regular grids: 1199.9978047154 -0.0021952846
Total charge density on r-space grids: 0.0764514975
Total charge density g-space grids: 0.0764514975
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38553196604607
Hartree energy: 2880.45180240213904
Exchange-correlation energy: -891.98624135972887
DFT+U energy: 3.89910492227773
Total energy: -7081.97224171709968
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7081.9722417171
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.28E-02 energy = -7081.9722417171
CDFT SCF loop converged in 1 iterations or 6 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950456028365
Deviation from target : 2.756E-03
Strength of constraint : 0.010614958224
------------------------------------------------------------------------
Integrated absolute spin density : 203.5817113696
Ideal and single determinant S**2 : 0.000000 112.405688
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.410 6.387 4.022 -0.797
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980713790628215
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002948 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002599 DX (ACCEPTED )= 0.002599 ***
*******************************************************************************
-------- Informations at step = 33 ------------
Optimization Method = SD
Total Energy = -7081.9807137906
Real energy change = 0.0000131065
Decrease in energy = NO
Used time = 135.466
Convergence check :
Max. step size = 0.0005526132
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001369782
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006268567
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001553813
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00027703 -7081.9721320036 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00026836 -7081.9731444862 -1.01E-03
3 Broy./Diag. 0.50E+00 6.1 0.00012847 -7081.9708659916 2.28E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004754 -7081.9722847084 -1.42E-03
5 Broy./Diag. 0.50E+00 6.1 0.00002416 -7081.9721656079 1.19E-04
6 Broy./Diag. 0.50E+00 6.2 0.00001451 -7081.9720351315 1.30E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000470 -7081.9722493174 -2.14E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213523554 0.0786476446
Core density on regular grids: 1199.9978047671 -0.0021952329
Total charge density on r-space grids: 0.0764524118
Total charge density g-space grids: 0.0764524118
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38531843223518
Hartree energy: 2880.45210936672856
Exchange-correlation energy: -891.98630522588746
DFT+U energy: 3.89905392320323
Total energy: -7081.97224931735127
outer SCF iter = 1 RMS gradient = 0.47E-05 energy = -7081.9722493174
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.41E-02 energy = -7081.9722493174
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.951848565262
Deviation from target : 4.149E-03
Strength of constraint : 0.010386561769
------------------------------------------------------------------------
Integrated absolute spin density : 203.5828125238
Ideal and single determinant S**2 : 0.000000 112.406316
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.410 6.387 4.024 -0.797
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980714963541686
--------------------------
OPTIMIZATION STEP: 34
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00020246 -7081.9721156437 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00018500 -7081.9717918108 3.24E-04
3 Broy./Diag. 0.50E+00 6.1 0.00006784 -7081.9725091353 -7.17E-04
4 Broy./Diag. 0.50E+00 6.1 0.00003776 -7081.9720684197 4.41E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001753 -7081.9721174757 -4.91E-05
6 Broy./Diag. 0.50E+00 6.1 0.00001137 -7081.9721404757 -2.30E-05
7 Broy./Diag. 0.50E+00 6.1 0.00000440 -7081.9720792222 6.13E-05
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213427741 0.0786572259
Core density on regular grids: 1199.9978045071 -0.0021954929
Total charge density on r-space grids: 0.0764617330
Total charge density g-space grids: 0.0764617330
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38520599549156
Hartree energy: 2880.45246163907541
Exchange-correlation energy: -891.98634596114402
DFT+U energy: 3.89901128515672
Total energy: -7081.97207922221514
outer SCF iter = 1 RMS gradient = 0.44E-05 energy = -7081.9720792222
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.56E-02 energy = -7081.9720792222
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.953283898642
Deviation from target : 5.584E-03
Strength of constraint : 0.010158165315
------------------------------------------------------------------------
Integrated absolute spin density : 203.5838650181
Ideal and single determinant S**2 : 0.000000 112.406931
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.411 6.386 4.026 -0.797
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980697897024584
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002876 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002421 DX (ACCEPTED )= 0.002421 ***
*******************************************************************************
-------- Informations at step = 34 ------------
Optimization Method = SD
Total Energy = -7081.9806978970
Real energy change = 0.0000158936
Decrease in energy = NO
Used time = 141.639
Convergence check :
Max. step size = 0.0005047185
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001275849
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005995845
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001515656
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00020142 -7081.9721210156 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00015375 -7081.9718935500 2.27E-04
3 Broy./Diag. 0.50E+00 6.1 0.00005842 -7081.9726618903 -7.68E-04
4 Broy./Diag. 0.50E+00 6.1 0.00002732 -7081.9719675593 6.94E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001688 -7081.9722264522 -2.59E-04
6 Broy./Diag. 0.50E+00 6.2 0.00000757 -7081.9721281604 9.83E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213445632 0.0786554368
Core density on regular grids: 1199.9978045588 -0.0021954412
Total charge density on r-space grids: 0.0764599956
Total charge density g-space grids: 0.0764599956
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38492714611402
Hartree energy: 2880.45279970252659
Exchange-correlation energy: -891.98641419918613
DFT+U energy: 3.89895865301341
Total energy: -7081.97212816043520
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9721281604
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.70E-02 energy = -7081.9721281604
CDFT SCF loop converged in 1 iterations or 6 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954693119064
Deviation from target : 6.993E-03
Strength of constraint : 0.009929768861
------------------------------------------------------------------------
Integrated absolute spin density : 203.5849356638
Ideal and single determinant S**2 : 0.000000 112.407546
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.385 4.027 -0.796
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980703692793213
--------------------------
OPTIMIZATION STEP: 35
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00024172 -7081.9721642931 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00013084 -7081.9728718647 -7.08E-04
3 Broy./Diag. 0.50E+00 6.1 0.00004398 -7081.9707821379 2.09E-03
4 Broy./Diag. 0.50E+00 6.1 0.00003176 -7081.9724535840 -1.67E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001785 -7081.9721004111 3.53E-04
6 Broy./Diag. 0.50E+00 6.1 0.00000816 -7081.9721429375 -4.25E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213553245 0.0786446755
Core density on regular grids: 1199.9978045940 -0.0021954060
Total charge density on r-space grids: 0.0764492695
Total charge density g-space grids: 0.0764492695
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38477969318228
Hartree energy: 2880.45304574280726
Exchange-correlation energy: -891.98649266661630
DFT+U energy: 3.89891141705523
Total energy: -7081.97214293749130
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9721429375
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.84E-02 energy = -7081.9721429375
CDFT SCF loop converged in 1 iterations or 6 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956129636272
Deviation from target : 8.430E-03
Strength of constraint : 0.009701372407
------------------------------------------------------------------------
Integrated absolute spin density : 203.5860506029
Ideal and single determinant S**2 : 0.000000 112.408176
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.739 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.739 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.029 -0.796
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980747111480923
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002847 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003147 DX (ACCEPTED )= 0.003147 ***
*******************************************************************************
-------- Informations at step = 35 ------------
Optimization Method = SD
Total Energy = -7081.9807471115
Real energy change = -0.0000492145
Decrease in energy = YES
Used time = 129.374
Convergence check :
Max. step size = 0.0006204355
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001658482
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005613247
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001500473
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00024895 -7081.9721761005 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00015253 -7081.9710363838 1.14E-03
3 Broy./Diag. 0.50E+00 6.1 0.00004593 -7081.9743375366 -3.30E-03
4 Broy./Diag. 0.50E+00 6.1 0.00003136 -7081.9719583702 2.38E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001476 -7081.9721063294 -1.48E-04
6 Broy./Diag. 0.50E+00 6.2 0.00001151 -7081.9722316275 -1.25E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000309 -7081.9720772892 1.54E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213567824 0.0786432176
Core density on regular grids: 1199.9978045680 -0.0021954320
Total charge density on r-space grids: 0.0764477856
Total charge density g-space grids: 0.0764477856
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38459297315694
Hartree energy: 2880.45338998310126
Exchange-correlation energy: -891.98654890066234
DFT+U energy: 3.89886432794197
Total energy: -7081.97207728915419
outer SCF iter = 1 RMS gradient = 0.31E-05 energy = -7081.9720772892
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.98E-02 energy = -7081.9720772892
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.957541708546
Deviation from target : 9.842E-03
Strength of constraint : 0.009472975952
------------------------------------------------------------------------
Integrated absolute spin density : 203.5871401948
Ideal and single determinant S**2 : 0.000000 112.408792
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.739 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.739 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.527
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.413 6.383 4.030 -0.795
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980758393223368
--------------------------
OPTIMIZATION STEP: 36
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00021889 -7081.9721977615 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00014346 -7081.9725161693 -3.18E-04
3 Broy./Diag. 0.50E+00 6.1 0.00005607 -7081.9717336515 7.83E-04
4 Broy./Diag. 0.50E+00 6.1 0.00002936 -7081.9722700893 -5.36E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001518 -7081.9722125467 5.75E-05
6 Broy./Diag. 0.50E+00 6.1 0.00000831 -7081.9721673131 4.52E-05
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213566581 0.0786433419
Core density on regular grids: 1199.9978045524 -0.0021954476
Total charge density on r-space grids: 0.0764478943
Total charge density g-space grids: 0.0764478943
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38426481025590
Hartree energy: 2880.45372656436666
Exchange-correlation energy: -891.98660608923660
DFT+U energy: 3.89881226438490
Total energy: -7081.97216731306162
outer SCF iter = 1 RMS gradient = 0.83E-05 energy = -7081.9721673131
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9721673131
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958954176310
Deviation from target : 1.125E-02
Strength of constraint : 0.009244579498
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00182166 -7081.9721878668 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00077451 -7082.0005553983 -2.84E-02
3 Broy./Diag. 0.50E+00 6.4 0.00098621 -7081.9822561956 1.83E-02
4 Broy./Diag. 0.50E+00 6.3 0.00025204 -7081.9700093418 1.22E-02
5 Broy./Diag. 0.50E+00 6.3 0.00003173 -7081.9687582974 1.25E-03
6 Broy./Diag. 0.50E+00 6.3 0.00009795 -7081.9683732227 3.85E-04
7 Broy./Diag. 0.50E+00 6.3 0.00009521 -7081.9668035733 1.57E-03
8 Broy./Diag. 0.50E+00 6.3 0.00004433 -7081.9655080808 1.30E-03
9 Broy./Diag. 0.50E+00 6.3 0.00002978 -7081.9650209312 4.87E-04
10 Broy./Diag. 0.50E+00 6.3 0.00003822 -7081.9644859131 5.35E-04
11 Broy./Diag. 0.50E+00 6.3 0.00007256 -7081.9639781390 5.08E-04
12 Broy./Diag. 0.50E+00 6.3 0.00003949 -7081.9627321295 1.25E-03
13 Broy./Diag. 0.50E+00 6.3 0.00000716 -7081.9622181320 5.14E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9213563926 0.0786436074
Core density on regular grids: 1199.9978045524 -0.0021954476
Total charge density on r-space grids: 0.0764481597
Total charge density g-space grids: 0.0764481597
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39360110688949
Hartree energy: 2880.45186163693052
Exchange-correlation energy: -891.98482660860941
DFT+U energy: 3.89966460555043
Total energy: -7081.96221813197462
outer SCF iter = 1 RMS gradient = 0.72E-05 energy = -7081.9622181320
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 2 RMS gradient = 0.45E-02 energy = -7081.9622181320
CDFT SCF loop converged in 2 iterations or 85 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943166870910
Deviation from target : -4.533E-03
Strength of constraint : 0.011023241077
------------------------------------------------------------------------
Integrated absolute spin density : 203.5735950240
Ideal and single determinant S**2 : 0.000000 112.402165
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.343 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.093 -0.782
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.739 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.739 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.001 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.092 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.742 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.392 4.017 -0.801
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.345 4.094 -0.783
98 Fe 1 16.000 10.435 6.342 4.092 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.006 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980763977192510
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002746 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -0.008347 DX (ACCEPTED )= -0.008347 ***
*******************************************************************************
-------- Informations at step = 36 ------------
Optimization Method = SD
Total Energy = -7081.9807639772
Real energy change = -0.0000168657
Decrease in energy = YES
Used time = 1390.123
Convergence check :
Max. step size = 0.0017063536
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0004399202
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005612827
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001447060
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.01153440 -7081.9720382600 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01844768 -7082.0623025540 -9.03E-02
3 Broy./Diag. 0.50E+00 6.1 0.00808111 -7081.7919446886 2.70E-01
4 Broy./Diag. 0.50E+00 6.1 0.00281199 -7081.9561067392 -1.64E-01
5 Broy./Diag. 0.50E+00 6.2 0.00024911 -7081.9972997810 -4.12E-02
6 Broy./Diag. 0.50E+00 6.1 0.00070589 -7081.9806141441 1.67E-02
7 Broy./Diag. 0.50E+00 6.1 0.00034405 -7081.9740415569 6.57E-03
8 Broy./Diag. 0.50E+00 6.2 0.00003855 -7081.9711043997 2.94E-03
9 Broy./Diag. 0.50E+00 6.3 0.00008930 -7081.9705013615 6.03E-04
10 Broy./Diag. 0.50E+00 6.3 0.00004495 -7081.9724866935 -1.99E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001617 -7081.9723155474 1.71E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001690 -7081.9723753661 -5.98E-05
13 Broy./Diag. 0.50E+00 6.3 0.00001736 -7081.9725409773 -1.66E-04
14 Broy./Diag. 0.50E+00 6.3 0.00001184 -7081.9722971943 2.44E-04
15 Broy./Diag. 0.50E+00 6.3 0.00001023 -7081.9721221645 1.75E-04
16 Broy./Diag. 0.50E+00 6.3 0.00000834 -7081.9719792523 1.43E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -1199.9213480223 0.0786519777
Core density on regular grids: 1199.9978049745 -0.0021950255
Total charge density on r-space grids: 0.0764569522
Total charge density g-space grids: 0.0764569522
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38785907859710
Hartree energy: 2880.44887197641037
Exchange-correlation energy: -891.98567567700184
DFT+U energy: 3.89955389658818
Total energy: -7081.97197925232103
outer SCF iter = 1 RMS gradient = 0.83E-05 energy = -7081.9719792523
outer SCF loop converged in 1 iterations or 16 steps
CDFT SCF iter = 1 RMS gradient = 0.95E-02 energy = -7081.9719792523
CDFT SCF loop converged in 1 iterations or 16 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.938186030579
Deviation from target : -9.514E-03
Strength of constraint : 0.012573506202
------------------------------------------------------------------------
Integrated absolute spin density : 203.5724671929
Ideal and single determinant S**2 : 0.000000 112.400219
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.396 4.009 -0.801
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980706759473833
--------------------------
OPTIMIZATION STEP: 37
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.01203542 -7081.9720326276 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.01977642 -7081.8716680645 1.00E-01
3 Broy./Diag. 0.50E+00 6.1 0.00784593 -7082.1672060232 -2.96E-01
4 Broy./Diag. 0.50E+00 6.1 0.00347398 -7081.9962037332 1.71E-01
5 Broy./Diag. 0.50E+00 6.1 0.00028343 -7081.9462649846 4.99E-02
6 Broy./Diag. 0.50E+00 6.1 0.00080820 -7081.9633668293 -1.71E-02
7 Broy./Diag. 0.50E+00 6.2 0.00036135 -7081.9706764940 -7.31E-03
8 Broy./Diag. 0.50E+00 6.2 0.00007556 -7081.9726563923 -1.98E-03
9 Broy./Diag. 0.50E+00 6.2 0.00003946 -7081.9730805933 -4.24E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001839 -7081.9715917988 1.49E-03
11 Broy./Diag. 0.50E+00 6.3 0.00000387 -7081.9722097974 -6.18E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213479362 0.0786520638
Core density on regular grids: 1199.9978043815 -0.0021956185
Total charge density on r-space grids: 0.0764564453
Total charge density g-space grids: 0.0764564453
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38933096985647
Hartree energy: 2880.44653382764773
Exchange-correlation energy: -891.98524554484106
DFT+U energy: 3.89991200509139
Total energy: -7081.97220979736812
outer SCF iter = 1 RMS gradient = 0.39E-05 energy = -7081.9722097974
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.19E-01 energy = -7081.9722097974
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.928430914186
Deviation from target : -1.927E-02
Strength of constraint : 0.014123771327
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00166967 -7081.9721107136 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00072852 -7081.9301014176 4.20E-02
3 Broy./Diag. 0.50E+00 6.3 0.00016480 -7081.9563309025 -2.62E-02
4 Broy./Diag. 0.50E+00 6.3 0.00013552 -7081.9616684899 -5.34E-03
5 Broy./Diag. 0.50E+00 6.3 0.00005878 -7081.9642849834 -2.62E-03
6 Broy./Diag. 0.50E+00 6.3 0.00011318 -7081.9667156806 -2.43E-03
7 Broy./Diag. 0.50E+00 6.3 0.00001146 -7081.9683206398 -1.60E-03
8 Broy./Diag. 0.50E+00 6.3 0.00002523 -7081.9687461451 -4.26E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000853 -7081.9684176814 3.28E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213484280 0.0786515720
Core density on regular grids: 1199.9978043815 -0.0021956185
Total charge density on r-space grids: 0.0764559535
Total charge density g-space grids: 0.0764559535
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38812789892245
Hartree energy: 2880.44953972408348
Exchange-correlation energy: -891.98299084004975
DFT+U energy: 3.89946370500508
Total energy: -7081.96841768143440
outer SCF iter = 1 RMS gradient = 0.85E-05 energy = -7081.9684176814
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.79E-02 energy = -7081.9684176814
CDFT SCF loop converged in 2 iterations or 308 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939754352418
Deviation from target : -7.946E-03
Strength of constraint : 0.011234633131
------------------------------------------------------------------------
Integrated absolute spin density : 203.5748031604
Ideal and single determinant S**2 : 0.000000 112.401877
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.343 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.093 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.001 0.518
29 O 3 6.000 2.741 2.738 0.003 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.437 6.344 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.437 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.741 2.739 0.002 0.521
53 O 3 6.000 2.742 2.739 0.004 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.408 6.391 4.017 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.345 4.093 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.738 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980692337509936
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003093 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002527 DX (ACCEPTED )= 0.002527 ***
*******************************************************************************
-------- Informations at step = 37 ------------
Optimization Method = SD
Total Energy = -7081.9806923375
Real energy change = 0.0000716397
Decrease in energy = NO
Used time = 3994.173
Convergence check :
Max. step size = 0.0005204842
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001332040
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006368744
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001629910
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00287513 -7081.9720553323 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00677108 -7082.0257700293 -5.37E-02
3 Broy./Diag. 0.50E+00 6.1 0.00290587 -7081.8673849929 1.58E-01
4 Broy./Diag. 0.50E+00 6.1 0.00092428 -7081.9641820429 -9.68E-02
5 Broy./Diag. 0.50E+00 6.1 0.00010368 -7081.9850981661 -2.09E-02
6 Broy./Diag. 0.50E+00 6.1 0.00029298 -7081.9741334491 1.10E-02
7 Broy./Diag. 0.50E+00 6.1 0.00006821 -7081.9717229338 2.41E-03
8 Broy./Diag. 0.50E+00 6.2 0.00004562 -7081.9711993363 5.24E-04
9 Broy./Diag. 0.50E+00 6.3 0.00002545 -7081.9717651106 -5.66E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001180 -7081.9723746677 -6.10E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000670 -7081.9721055551 2.69E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213458369 0.0786541631
Core density on regular grids: 1199.9978044335 -0.0021955665
Total charge density on r-space grids: 0.0764585966
Total charge density g-space grids: 0.0764585966
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38517347210245
Hartree energy: 2880.45264021138291
Exchange-correlation energy: -891.98647098104811
DFT+U energy: 3.89894881252295
Total energy: -7081.97210555505990
outer SCF iter = 1 RMS gradient = 0.67E-05 energy = -7081.9721055551
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.73E-02 energy = -7081.9721055551
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954958961503
Deviation from target : 7.259E-03
Strength of constraint : 0.009895760060
------------------------------------------------------------------------
Integrated absolute spin density : 203.5850966578
Ideal and single determinant S**2 : 0.000000 112.407599
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.412 6.385 4.027 -0.796
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.001 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.005 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980688881113565
--------------------------
OPTIMIZATION STEP: 38
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00102229 -7081.9720985062 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00208191 -7081.9477469454 2.44E-02
3 Broy./Diag. 0.50E+00 6.1 0.00087066 -7082.0182944381 -7.05E-02
4 Broy./Diag. 0.50E+00 6.1 0.00028721 -7081.9760945286 4.22E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005549 -7081.9669930897 9.10E-03
6 Broy./Diag. 0.50E+00 6.2 0.00006920 -7081.9717843269 -4.79E-03
7 Broy./Diag. 0.50E+00 6.1 0.00003370 -7081.9721333820 -3.49E-04
8 Broy./Diag. 0.50E+00 6.3 0.00001984 -7081.9727889003 -6.56E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001852 -7081.9721866170 6.02E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000363 -7081.9718640925 3.23E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213421823 0.0786578177
Core density on regular grids: 1199.9978045958 -0.0021954042
Total charge density on r-space grids: 0.0764624136
Total charge density g-space grids: 0.0764624136
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38388152951848
Hartree energy: 2880.45471773210375
Exchange-correlation energy: -891.98680026754755
DFT+U energy: 3.89867384003170
Total energy: -7081.97186409249025
outer SCF iter = 1 RMS gradient = 0.36E-05 energy = -7081.9718640925
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.15E-01 energy = -7081.9718640925
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.963123408604
Deviation from target : 1.542E-02
Strength of constraint : 0.008556886989
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00013555 -7081.9720941605 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00012656 -7081.9731465818 -1.05E-03
3 Broy./Diag. 0.50E+00 6.3 0.00003257 -7081.9713587934 1.79E-03
4 Broy./Diag. 0.50E+00 6.3 0.00002524 -7081.9710316737 3.27E-04
5 Broy./Diag. 0.50E+00 6.3 0.00001282 -7081.9708142347 2.17E-04
6 Broy./Diag. 0.50E+00 6.3 0.00002907 -7081.9707144909 9.97E-05
7 Broy./Diag. 0.50E+00 6.3 0.00001428 -7081.9707492937 -3.48E-05
8 Broy./Diag. 0.50E+00 6.3 0.00001254 -7081.9707477177 1.58E-06
9 Broy./Diag. 0.50E+00 6.3 0.00000561 -7081.9706037256 1.44E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213417084 0.0786582916
Core density on regular grids: 1199.9978045958 -0.0021954042
Total charge density on r-space grids: 0.0764628874
Total charge density g-space grids: 0.0764628874
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38641260262739
Hartree energy: 2880.45148963671454
Exchange-correlation energy: -891.98521846900849
DFT+U energy: 3.89918206264510
Total energy: -7081.97060372560645
outer SCF iter = 1 RMS gradient = 0.56E-05 energy = -7081.9706037256
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.62E-04 energy = -7081.9706037256
CDFT SCF loop converged in 2 iterations or 176 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947638014263
Deviation from target : -6.199E-05
Strength of constraint : 0.010577022675
------------------------------------------------------------------------
Integrated absolute spin density : 203.5804616295
Ideal and single determinant S**2 : 0.000000 112.405011
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.093 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.342 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.001 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.095 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.781
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.095 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.095 -0.780
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.410 6.388 4.022 -0.797
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.345 4.093 -0.783
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.001 0.518
115 O 3 6.000 2.745 2.739 0.006 0.516
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980673152103918
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002977 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002488 DX (ACCEPTED )= 0.002488 ***
*******************************************************************************
-------- Informations at step = 38 ------------
Optimization Method = SD
Total Energy = -7081.9806731521
Real energy change = 0.0000191854
Decrease in energy = NO
Used time = 1711.814
Convergence check :
Max. step size = 0.0004865210
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001311443
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005821382
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001569184
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00326163 -7081.9720712131 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00339629 -7081.9982625254 -2.62E-02
3 Broy./Diag. 0.50E+00 6.1 0.00149691 -7081.9237266062 7.45E-02
4 Broy./Diag. 0.50E+00 6.1 0.00048408 -7081.9674782368 -4.38E-02
5 Broy./Diag. 0.50E+00 6.1 0.00011234 -7081.9774459319 -9.97E-03
6 Broy./Diag. 0.50E+00 6.1 0.00022327 -7081.9740278709 3.42E-03
7 Broy./Diag. 0.50E+00 6.2 0.00017962 -7081.9724262029 1.60E-03
8 Broy./Diag. 0.50E+00 6.3 0.00006576 -7081.9705693023 1.86E-03
9 Broy./Diag. 0.50E+00 6.2 0.00005757 -7081.9720754281 -1.51E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001506 -7081.9725080515 -4.33E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001272 -7081.9721659902 3.42E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000298 -7081.9721396902 2.63E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213438851 0.0786561149
Core density on regular grids: 1199.9978045067 -0.0021954933
Total charge density on r-space grids: 0.0764606215
Total charge density g-space grids: 0.0764606215
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38634579906466
Hartree energy: 2880.45077661254891
Exchange-correlation energy: -891.98603112917419
DFT+U energy: 3.89925315581024
Total energy: -7081.97213969016229
outer SCF iter = 1 RMS gradient = 0.30E-05 energy = -7081.9721396902
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-02 energy = -7081.9721396902
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946347622505
Deviation from target : -1.352E-03
Strength of constraint : 0.011258285289
------------------------------------------------------------------------
Integrated absolute spin density : 203.5786116918
Ideal and single determinant S**2 : 0.000000 112.403875
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.744 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.019 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980677311263207
--------------------------
OPTIMIZATION STEP: 39
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00143481 -7081.9720930923 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00178821 -7081.9567475955 1.53E-02
3 Broy./Diag. 0.50E+00 6.1 0.00070354 -7081.9999630845 -4.32E-02
4 Broy./Diag. 0.50E+00 6.1 0.00029217 -7081.9744793045 2.55E-02
5 Broy./Diag. 0.50E+00 6.1 0.00007437 -7081.9690923188 5.39E-03
6 Broy./Diag. 0.50E+00 6.2 0.00010680 -7081.9711590748 -2.07E-03
7 Broy./Diag. 0.50E+00 6.2 0.00006097 -7081.9723054012 -1.15E-03
8 Broy./Diag. 0.50E+00 6.2 0.00004031 -7081.9727240094 -4.19E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001965 -7081.9719836283 7.40E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001308 -7081.9718769907 1.07E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000514 -7081.9721419960 -2.65E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213415804 0.0786584196
Core density on regular grids: 1199.9978042607 -0.0021957393
Total charge density on r-space grids: 0.0764626803
Total charge density g-space grids: 0.0764626803
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38701757360013
Hartree energy: 2880.44979982055247
Exchange-correlation energy: -891.98583945087512
DFT+U energy: 3.89941552233135
Total energy: -7081.97214199598693
outer SCF iter = 1 RMS gradient = 0.51E-05 energy = -7081.9721419960
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.56E-02 energy = -7081.9721419960
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.942125363763
Deviation from target : -5.575E-03
Strength of constraint : 0.011939547904
------------------------------------------------------------------------
Integrated absolute spin density : 203.5753858772
Ideal and single determinant S**2 : 0.000000 112.401986
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.739 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.744 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.406 6.393 4.013 -0.799
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.739 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980683167720599
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002685 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -0.006135 DX (ACCEPTED )= -0.006135 ***
*******************************************************************************
-------- Informations at step = 39 ------------
Optimization Method = SD
Total Energy = -7081.9806831677
Real energy change = -0.0000100156
Decrease in energy = NO
Used time = 197.952
Convergence check :
Max. step size = 0.0013421118
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0003233643
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005873408
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001415121
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00068110 -7081.9721089616 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00097996 -7081.9784864435 -6.38E-03
3 Broy./Diag. 0.50E+00 6.0 0.00040718 -7081.9614142853 1.71E-02
4 Broy./Diag. 0.50E+00 6.1 0.00013874 -7081.9716516972 -1.02E-02
5 Broy./Diag. 0.50E+00 6.2 0.00004126 -7081.9729222398 -1.27E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003453 -7081.9718682820 1.05E-03
7 Broy./Diag. 0.50E+00 6.1 0.00000842 -7081.9722858067 -4.18E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213475288 0.0786524712
Core density on regular grids: 1199.9978047421 -0.0021952579
Total charge density on r-space grids: 0.0764572132
Total charge density g-space grids: 0.0764572132
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38759165030797
Hartree energy: 2880.44882139892161
Exchange-correlation energy: -891.98565976397163
DFT+U energy: 3.89955344172971
Total energy: -7081.97228580670435
outer SCF iter = 1 RMS gradient = 0.84E-05 energy = -7081.9722858067
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.98E-02 energy = -7081.9722858067
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.937904216261
Deviation from target : -9.796E-03
Strength of constraint : 0.012620810519
------------------------------------------------------------------------
Integrated absolute spin density : 203.5722528353
Ideal and single determinant S**2 : 0.000000 112.400097
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.521
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.743 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.520
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.744 2.728 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.405 6.396 4.009 -0.801
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.008 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980700368519138
--------------------------
OPTIMIZATION STEP: 40
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00059219 -7081.9721076659 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00038755 -7081.9722010400 -9.34E-05
3 Broy./Diag. 0.50E+00 6.1 0.00012428 -7081.9702004224 2.00E-03
4 Broy./Diag. 0.50E+00 6.1 0.00007338 -7081.9725337244 -2.33E-03
5 Broy./Diag. 0.50E+00 6.1 0.00002959 -7081.9719662190 5.68E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001834 -7081.9721292664 -1.63E-04
7 Broy./Diag. 0.50E+00 6.2 0.00001074 -7081.9722015973 -7.23E-05
8 Broy./Diag. 0.50E+00 6.3 0.00000484 -7081.9720920942 1.10E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213477546 0.0786522454
Core density on regular grids: 1199.9978044973 -0.0021955027
Total charge density on r-space grids: 0.0764567427
Total charge density g-space grids: 0.0764567427
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38854300989033
Hartree energy: 2880.44778725799597
Exchange-correlation energy: -891.98548273594020
DFT+U energy: 3.89971680554351
Total energy: -7081.97209209417360
outer SCF iter = 1 RMS gradient = 0.48E-05 energy = -7081.9720920942
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9720920942
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933602295026
Deviation from target : -1.410E-02
Strength of constraint : 0.013302073134
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00257295 -7081.9721135603 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00221434 -7081.9163432049 5.58E-02
3 Broy./Diag. 0.50E+00 6.3 0.00039138 -7081.9788840916 -6.25E-02
4 Broy./Diag. 0.50E+00 6.3 0.00011677 -7081.9886796346 -9.80E-03
5 Broy./Diag. 0.50E+00 6.3 0.00010571 -7081.9861452125 2.53E-03
6 Broy./Diag. 0.50E+00 6.3 0.00032283 -7081.9827548979 3.39E-03
7 Broy./Diag. 0.50E+00 6.3 0.00012819 -7081.9771814989 5.57E-03
8 Broy./Diag. 0.50E+00 6.3 0.00015121 -7081.9765727052 6.09E-04
9 Broy./Diag. 0.50E+00 6.3 0.00005092 -7081.9790418282 -2.47E-03
10 Broy./Diag. 0.50E+00 6.3 0.00003762 -7081.9798448131 -8.03E-04
11 Broy./Diag. 0.50E+00 6.3 0.00009201 -7081.9796477378 1.97E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001415 -7081.9800622938 -4.15E-04
13 Broy./Diag. 0.50E+00 6.3 0.00002220 -7081.9806036899 -5.41E-04
14 Broy./Diag. 0.50E+00 6.3 0.00002072 -7081.9807980134 -1.94E-04
15 Broy./Diag. 0.50E+00 6.3 0.00006268 -7081.9811863580 -3.88E-04
16 Broy./Diag. 0.50E+00 6.3 0.00002220 -7081.9830610415 -1.87E-03
17 Broy./Diag. 0.50E+00 6.3 0.00002276 -7081.9820378300 1.02E-03
18 Broy./Diag. 0.50E+00 6.3 0.00004002 -7081.9815753170 4.63E-04
19 Broy./Diag. 0.50E+00 6.3 0.00027385 -7081.9795103818 2.06E-03
20 Broy./Diag. 0.50E+00 6.3 0.00008710 -7081.9725544549 6.96E-03
21 Broy./Diag. 0.50E+00 6.3 0.00001264 -7081.9717169745 8.37E-04
22 Broy./Diag. 0.50E+00 6.3 0.00002186 -7081.9717107689 6.21E-06
23 Broy./Diag. 0.50E+00 6.3 0.00003279 -7081.9723726018 -6.62E-04
24 Broy./Diag. 0.50E+00 6.3 0.00003072 -7081.9728738111 -5.01E-04
25 Broy./Diag. 0.50E+00 6.3 0.00001037 -7081.9731836705 -3.10E-04
26 Broy./Diag. 0.50E+00 6.3 0.00002758 -7081.9732398786 -5.62E-05
27 Broy./Diag. 0.50E+00 6.3 0.00002329 -7081.9729192671 3.21E-04
28 Broy./Diag. 0.50E+00 6.3 0.00010362 -7081.9717456424 1.17E-03
29 Broy./Diag. 0.50E+00 6.3 0.00006881 -7081.9695760991 2.17E-03
30 Broy./Diag. 0.50E+00 6.3 0.00002864 -7081.9685158556 1.06E-03
31 Broy./Diag. 0.50E+00 6.3 0.00002861 -7081.9681270986 3.89E-04
32 Broy./Diag. 0.50E+00 6.3 0.00003421 -7081.9673926659 7.34E-04
33 Broy./Diag. 0.50E+00 6.3 0.00000862 -7081.9669053788 4.87E-04
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1199.9213480380 0.0786519620
Core density on regular grids: 1199.9978044973 -0.0021955027
Total charge density on r-space grids: 0.0764564593
Total charge density g-space grids: 0.0764564593
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.39120333852952
Hartree energy: 2880.44974536717882
Exchange-correlation energy: -891.98494972583671
DFT+U energy: 3.89967838430698
Total energy: -7081.96690537882841
outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -7081.9669053788
outer SCF loop converged in 1 iterations or 33 steps
CDFT SCF iter = 2 RMS gradient = 0.93E-02 energy = -7081.9669053788
CDFT SCF loop converged in 2 iterations or 73 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.938365871320
Deviation from target : -9.334E-03
Strength of constraint : 0.012196108554
------------------------------------------------------------------------
Integrated absolute spin density : 203.5713510780
Ideal and single determinant S**2 : 0.000000 112.400101
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.093 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.742 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.521
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.001 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.779
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.744 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.735 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.741 2.739 0.002 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.781
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.780
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.406 6.395 4.011 -0.801
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.733 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.736 0.002 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.725 0.021 0.529
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980699280488807
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003058 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001704 DX (ACCEPTED )= 0.001704 ***
*******************************************************************************
-------- Informations at step = 40 ------------
Optimization Method = SD
Total Energy = -7081.9806992805
Real energy change = -0.0000161128
Decrease in energy = NO
Used time = 2557.705
Convergence check :
Max. step size = 0.0004067336
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000897946
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007299588
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001611531
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00164246 -7081.9720937799 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00364837 -7082.0036277615 -3.15E-02
3 Broy./Diag. 0.50E+00 6.1 0.00157879 -7081.9143216674 8.93E-02
4 Broy./Diag. 0.50E+00 6.2 0.00048608 -7081.9677700054 -5.34E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005638 -7081.9793884016 -1.16E-02
6 Broy./Diag. 0.50E+00 6.1 0.00016611 -7081.9731629977 6.23E-03
7 Broy./Diag. 0.50E+00 6.2 0.00004443 -7081.9719581781 1.20E-03
8 Broy./Diag. 0.50E+00 6.2 0.00002938 -7081.9716660217 2.92E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001751 -7081.9719157467 -2.50E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000802 -7081.9723295321 -4.14E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213474989 0.0786525011
Core density on regular grids: 1199.9978044849 -0.0021955151
Total charge density on r-space grids: 0.0764569860
Total charge density g-space grids: 0.0764569860
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38669117183281
Hartree energy: 2880.45007912824349
Exchange-correlation energy: -891.98592911959213
DFT+U energy: 3.89935055471838
Total energy: -7081.97232953211460
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9723295321
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.44E-02 energy = -7081.9723295321
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943251563447
Deviation from target : -4.448E-03
Strength of constraint : 0.011771406589
------------------------------------------------------------------------
Integrated absolute spin density : 203.5763826895
Ideal and single determinant S**2 : 0.000000 112.402521
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.778
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.780
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.737 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.521
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.343 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.744 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.001 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.741 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.521
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.407 6.392 4.015 -0.799
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.436 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.777
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.737 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980699866105169
--------------------------
OPTIMIZATION STEP: 41
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00292641 -7081.9721113980 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00532659 -7081.9316020680 4.05E-02
3 Broy./Diag. 0.50E+00 6.1 0.00220607 -7082.0480344179 -1.16E-01
4 Broy./Diag. 0.50E+00 6.1 0.00082952 -7081.9796266351 6.84E-02
5 Broy./Diag. 0.50E+00 6.1 0.00007774 -7081.9622682705 1.74E-02
6 Broy./Diag. 0.50E+00 6.1 0.00023150 -7081.9692599506 -6.99E-03
7 Broy./Diag. 0.50E+00 6.2 0.00008744 -7081.9722185211 -2.96E-03
8 Broy./Diag. 0.50E+00 6.2 0.00003185 -7081.9724951798 -2.77E-04
9 Broy./Diag. 0.50E+00 6.3 0.00002152 -7081.9725711376 -7.60E-05
10 Broy./Diag. 0.50E+00 6.3 0.00000565 -7081.9720008983 5.70E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213507379 0.0786492621
Core density on regular grids: 1199.9978044308 -0.0021955692
Total charge density on r-space grids: 0.0764536929
Total charge density g-space grids: 0.0764536929
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38670543407989
Hartree energy: 2880.45058614214031
Exchange-correlation energy: -891.98608314393095
DFT+U energy: 3.89928036538637
Total energy: -7081.97200089833223
outer SCF iter = 1 RMS gradient = 0.56E-05 energy = -7081.9720008983
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.18E-02 energy = -7081.9720008983
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945867481342
Deviation from target : -1.833E-03
Strength of constraint : 0.011346704624
------------------------------------------------------------------------
Integrated absolute spin density : 203.5782933957
Ideal and single determinant S**2 : 0.000000 112.403664
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.344 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.343 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.344 4.094 -0.781
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.743 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.524
20 O 3 6.000 2.738 2.743 -0.005 0.520
21 O 3 6.000 2.744 2.739 0.005 0.518
22 O 3 6.000 2.738 2.739 -0.001 0.523
23 O 3 6.000 2.740 2.738 0.002 0.521
24 O 3 6.000 2.740 2.739 0.001 0.520
25 O 3 6.000 2.740 2.740 0.000 0.520
26 O 3 6.000 2.740 2.738 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.738 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.778
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.343 4.094 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.341 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.781
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.738 2.744 -0.005 0.518
46 O 3 6.000 2.739 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.004 0.519
52 O 3 6.000 2.740 2.739 0.001 0.521
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.739 2.743 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.003 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.001 0.525
60 O 3 6.000 2.739 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.341 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.782
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.738 0.002 0.522
84 O 3 6.000 2.741 2.738 0.003 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.742 -0.005 0.522
87 O 3 6.000 2.741 2.739 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.519
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.521
91 Fe 1 16.000 10.408 6.391 4.017 -0.799
92 Fe 1 16.000 10.437 6.342 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.781
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.435 6.342 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.435 -4.094 -0.777
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.739 0.002 0.520
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.738 2.737 0.002 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.528
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980707850218096
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002911 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.029034 DX (ACCEPTED )= 0.029034 ***
*******************************************************************************
-------- Informations at step = 41 ------------
Optimization Method = SD
Total Energy = -7081.9807078502
Real energy change = -0.0000085697
Decrease in energy = NO
Used time = 179.035
Convergence check :
Max. step size = 0.0061601757
Conv. limit for step size = 0.0020000000
Convergence in step size = NO
RMS step size = 0.0015302343
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006176501
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001534290
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00185562 -7081.9720447092 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00313077 -7081.9953806154 -2.33E-02
3 Broy./Diag. 0.50E+00 6.1 0.00132949 -7081.9259987587 6.94E-02
4 Broy./Diag. 0.50E+00 6.1 0.00045729 -7081.9678180483 -4.18E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005255 -7081.9773742860 -9.56E-03
6 Broy./Diag. 0.50E+00 6.1 0.00010510 -7081.9731694761 4.20E-03
7 Broy./Diag. 0.50E+00 6.1 0.00005086 -7081.9723676125 8.02E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001613 -7081.9717383103 6.29E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000882 -7081.9719953998 -2.57E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213130016 0.0786869984
Core density on regular grids: 1199.9978039392 -0.0021960608
Total charge density on r-space grids: 0.0764909376
Total charge density g-space grids: 0.0764909376
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38620344553146
Hartree energy: 2880.45113675148968
Exchange-correlation energy: -891.98609542674274
DFT+U energy: 3.89921991295045
Total energy: -7081.97199539981193
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9719953998
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.81E-03 energy = -7081.9719953998
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948507536913
Deviation from target : 8.075E-04
Strength of constraint : 0.010922002659
------------------------------------------------------------------------
Integrated absolute spin density : 203.5800095475
Ideal and single determinant S**2 : 0.000000 112.404699
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.740 2.740 0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.743 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.520
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.001 0.522
27 O 3 6.000 2.740 2.739 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.738 2.742 -0.004 0.519
55 O 3 6.000 2.741 2.737 0.004 0.523
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.520
79 O 3 6.000 2.737 2.738 -0.001 0.524
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.738 2.743 -0.005 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.744 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980635814275956
--------------------------
OPTIMIZATION STEP: 42
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00272797 -7081.9720191543 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00093948 -7081.9656866746 6.33E-03
3 Broy./Diag. 0.50E+00 6.1 0.00052084 -7081.9872238650 -2.15E-02
4 Broy./Diag. 0.50E+00 6.1 0.00016873 -7081.9702786013 1.69E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005312 -7081.9721253580 -1.85E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003711 -7081.9728682340 -7.43E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002247 -7081.9714022255 1.47E-03
8 Broy./Diag. 0.50E+00 6.2 0.00000984 -7081.9723939733 -9.92E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213265492 0.0786734508
Core density on regular grids: 1199.9978040673 -0.0021959327
Total charge density on r-space grids: 0.0764775181
Total charge density g-space grids: 0.0764775181
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38536700347368
Hartree energy: 2880.45174481076219
Exchange-correlation energy: -891.98617075908169
DFT+U energy: 3.89909961232644
Total energy: -7081.97239397334943
outer SCF iter = 1 RMS gradient = 0.98E-05 energy = -7081.9723939733
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.33E-02 energy = -7081.9723939733
CDFT SCF loop converged in 1 iterations or 8 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950963899219
Deviation from target : 3.264E-03
Strength of constraint : 0.010497300694
------------------------------------------------------------------------
Integrated absolute spin density : 203.5820257940
Ideal and single determinant S**2 : 0.000000 112.405866
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.740 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.005 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.387 4.023 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.518
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.002 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.740 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980685130695747
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.003441 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003778 DX (ACCEPTED )= 0.003778 ***
*******************************************************************************
-------- Informations at step = 42 ------------
Optimization Method = CG
Total Energy = -7081.9806851307
Real energy change = 0.0000227195
Decrease in energy = NO
Used time = 160.289
Convergence check :
Max. step size = 0.0007016702
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001991053
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006391380
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001813612
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00195724 -7081.9720606585 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00066724 -7081.9728312093 -7.71E-04
3 Broy./Diag. 0.50E+00 6.1 0.00026073 -7081.9693112331 3.52E-03
4 Broy./Diag. 0.50E+00 6.1 0.00010707 -7081.9726468514 -3.34E-03
5 Broy./Diag. 0.50E+00 6.1 0.00003855 -7081.9718993020 7.48E-04
6 Broy./Diag. 0.50E+00 6.1 0.00002327 -7081.9720477057 -1.48E-04
7 Broy./Diag. 0.50E+00 6.2 0.00001838 -7081.9722599131 -2.12E-04
8 Broy./Diag. 0.50E+00 6.2 0.00000739 -7081.9719974748 2.62E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213276212 0.0786723788
Core density on regular grids: 1199.9978040673 -0.0021959327
Total charge density on r-space grids: 0.0764764461
Total charge density g-space grids: 0.0764764461
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38536277548019
Hartree energy: 2880.45235901361320
Exchange-correlation energy: -891.98633108371382
DFT+U energy: 3.89902059941534
Total energy: -7081.97199747475042
outer SCF iter = 1 RMS gradient = 0.74E-05 energy = -7081.9719974748
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.60E-02 energy = -7081.9719974748
CDFT SCF loop converged in 1 iterations or 8 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.953669007360
Deviation from target : 5.969E-03
Strength of constraint : 0.010072598728
------------------------------------------------------------------------
Integrated absolute spin density : 203.5839754195
Ideal and single determinant S**2 : 0.000000 112.407007
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.525
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.005 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.002 0.521
44 O 3 6.000 2.740 2.736 0.003 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.523
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.737 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.002 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.005 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.385 4.026 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.002 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.740 2.733 0.007 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980685610427827
--------------------------
OPTIMIZATION STEP: 43
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00068688 -7081.9721207422 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00031212 -7081.9734013254 -1.28E-03
3 Broy./Diag. 0.50E+00 6.1 0.00008112 -7081.9702960528 3.11E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004792 -7081.9724976616 -2.20E-03
5 Broy./Diag. 0.50E+00 6.2 0.00001407 -7081.9718424146 6.55E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001062 -7081.9720685701 -2.26E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000802 -7081.9722350590 -1.66E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213286511 0.0786713489
Core density on regular grids: 1199.9978040792 -0.0021959208
Total charge density on r-space grids: 0.0764754281
Total charge density g-space grids: 0.0764754281
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38457841453419
Hartree energy: 2880.45310685423419
Exchange-correlation energy: -891.98644454317468
DFT+U energy: 3.89891012285295
Total energy: -7081.97223505897182
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9722350590
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.86E-02 energy = -7081.9722350590
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956302449278
Deviation from target : 8.602E-03
Strength of constraint : 0.009647896763
------------------------------------------------------------------------
Integrated absolute spin density : 203.5860372801
Ideal and single determinant S**2 : 0.000000 112.408203
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.437 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.002 0.521
44 O 3 6.000 2.740 2.736 0.003 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.005 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.383 4.029 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.002 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.004 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.738 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980705054998907
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002523 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003057 DX (ACCEPTED )= 0.003057 ***
*******************************************************************************
-------- Informations at step = 43 ------------
Optimization Method = SD
Total Energy = -7081.9807050550
Real energy change = -0.0000199243
Decrease in energy = NO
Used time = 147.833
Convergence check :
Max. step size = 0.0007222314
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001611203
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005961091
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001329841
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00021264 -7081.9721412831 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00019339 -7081.9719094851 2.32E-04
3 Broy./Diag. 0.50E+00 6.1 0.00005625 -7081.9726292315 -7.20E-04
4 Broy./Diag. 0.50E+00 6.1 0.00003273 -7081.9720783665 5.51E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001334 -7081.9721788059 -1.00E-04
6 Broy./Diag. 0.50E+00 6.1 0.00000799 -7081.9721699213 8.88E-06
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213301420 0.0786698580
Core density on regular grids: 1199.9978041816 -0.0021958184
Total charge density on r-space grids: 0.0764740396
Total charge density g-space grids: 0.0764740396
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38419359021100
Hartree energy: 2880.45374084678497
Exchange-correlation energy: -891.98655911885646
DFT+U energy: 3.89881983023949
Total energy: -7081.97216992134054
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9721699213
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9721699213
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958957838912
Deviation from target : 1.126E-02
Strength of constraint : 0.009223194798
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00022111 -7081.9721331451 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00019115 -7081.9676049949 4.53E-03
3 Broy./Diag. 0.50E+00 6.3 0.00006344 -7081.9759921003 -8.39E-03
4 Broy./Diag. 0.50E+00 6.3 0.00003695 -7081.9779069421 -1.91E-03
5 Broy./Diag. 0.50E+00 6.3 0.00014382 -7081.9783679294 -4.61E-04
6 Broy./Diag. 0.50E+00 6.3 0.00009686 -7081.9785135915 -1.46E-04
7 Broy./Diag. 0.50E+00 6.3 0.00008407 -7081.9781882076 3.25E-04
8 Broy./Diag. 0.50E+00 6.3 0.00005926 -7081.9785004964 -3.12E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000777 -7081.9788408049 -3.40E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213299375 0.0786700625
Core density on regular grids: 1199.9978041816 -0.0021958184
Total charge density on r-space grids: 0.0764742441
Total charge density g-space grids: 0.0764742441
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38220539625763
Hartree energy: 2880.45262715293029
Exchange-correlation energy: -891.98998578368264
DFT+U energy: 3.89880583969488
Total energy: -7081.97884080485619
outer SCF iter = 1 RMS gradient = 0.78E-05 energy = -7081.9788408049
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.23E-02 energy = -7081.9788408049
CDFT SCF loop converged in 2 iterations or 157 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945412527193
Deviation from target : -2.287E-03
Strength of constraint : 0.010713611727
------------------------------------------------------------------------
Integrated absolute spin density : 203.5877954553
Ideal and single determinant S**2 : 0.000000 112.408209
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.343 4.096 -0.781
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.095 -0.782
8 Fe 1 16.000 10.437 6.342 4.095 -0.779
9 Fe 1 16.000 10.436 6.342 4.095 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.784
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 -0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 -0.000 0.523
20 O 3 6.000 2.738 2.743 -0.005 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.520
24 O 3 6.000 2.740 2.740 -0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.341 4.095 -0.777
32 Fe 1 16.000 10.437 6.343 4.095 -0.780
33 Fe 1 16.000 10.438 6.343 4.095 -0.781
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.341 4.095 -0.777
39 Fe 1 16.000 10.437 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.001 0.520
53 O 3 6.000 2.742 2.739 0.003 0.519
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.003 0.522
56 O 3 6.000 2.738 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.737 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.342 4.095 -0.779
62 Fe 1 16.000 10.437 6.342 4.095 -0.780
63 Fe 1 16.000 10.438 6.343 4.095 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.095 -0.781
68 Fe 1 16.000 10.437 6.342 4.095 -0.779
69 Fe 1 16.000 10.438 6.343 4.095 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.741 -0.003 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.000 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.005 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.389 4.020 -0.799
92 Fe 1 16.000 10.437 6.342 4.095 -0.779
93 Fe 1 16.000 10.437 6.343 4.095 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.344 10.438 -4.095 -0.782
96 Fe 2 16.000 6.342 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.094 -0.775
99 Fe 1 16.000 10.436 6.341 4.095 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.740 2.733 0.007 0.526
111 O 3 6.000 2.740 2.740 0.000 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.522
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980706223198467
--------------------------
OPTIMIZATION STEP: 44
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00627010 -7081.9721068091 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00936241 -7081.9418451592 3.03E-02
3 Broy./Diag. 0.50E+00 6.1 0.00411243 -7082.0255027267 -8.37E-02
4 Broy./Diag. 0.50E+00 6.1 0.00120727 -7081.9793600755 4.61E-02
5 Broy./Diag. 0.50E+00 6.1 0.00016809 -7081.9616052027 1.78E-02
6 Broy./Diag. 0.50E+00 6.1 0.00049080 -7081.9697151725 -8.11E-03
7 Broy./Diag. 0.50E+00 6.1 0.00005090 -7081.9728527804 -3.14E-03
8 Broy./Diag. 0.50E+00 6.2 0.00011085 -7081.9728917617 -3.90E-05
9 Broy./Diag. 0.50E+00 6.2 0.00004367 -7081.9732054269 -3.14E-04
10 Broy./Diag. 0.50E+00 6.3 0.00003968 -7081.9715879043 1.62E-03
11 Broy./Diag. 0.50E+00 6.4 0.00001272 -7081.9719802259 -3.92E-04
12 Broy./Diag. 0.50E+00 6.5 0.00001129 -7081.9719936132 -1.34E-05
13 Broy./Diag. 0.50E+00 6.3 0.00001450 -7081.9719745452 1.91E-05
14 Broy./Diag. 0.50E+00 6.3 0.00000321 -7081.9721220194 -1.47E-04
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213356532 0.0786643468
Core density on regular grids: 1199.9978039333 -0.0021960667
Total charge density on r-space grids: 0.0764682801
Total charge density g-space grids: 0.0764682801
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38677611636103
Hartree energy: 2880.45004142765356
Exchange-correlation energy: -891.98580584299054
DFT+U energy: 3.89938686090443
Total energy: -7081.97212201938510
outer SCF iter = 1 RMS gradient = 0.32E-05 energy = -7081.9721220194
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.44E-02 energy = -7081.9721220194
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943312792406
Deviation from target : -4.387E-03
Strength of constraint : 0.011779326691
------------------------------------------------------------------------
Integrated absolute spin density : 203.5759649449
Ideal and single determinant S**2 : 0.000000 112.402388
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.743 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.407 6.392 4.014 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980724398601524
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002218 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002580 DX (ACCEPTED )= 0.002580 ***
*******************************************************************************
-------- Informations at step = 44 ------------
Optimization Method = SD
Total Energy = -7081.9807243986
Real energy change = -0.0000193436
Decrease in energy = NO
Used time = 2264.070
Convergence check :
Max. step size = 0.0007063861
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001359660
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006072237
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001168791
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00598427 -7081.9721439172 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00940818 -7082.0094082139 -3.73E-02
3 Broy./Diag. 0.50E+00 6.1 0.00392404 -7081.9045738842 1.05E-01
4 Broy./Diag. 0.50E+00 6.1 0.00139400 -7081.9656106262 -6.10E-02
5 Broy./Diag. 0.50E+00 6.1 0.00010377 -7081.9819090846 -1.63E-02
6 Broy./Diag. 0.50E+00 6.2 0.00050931 -7081.9743802609 7.53E-03
7 Broy./Diag. 0.50E+00 6.2 0.00005080 -7081.9714791730 2.90E-03
8 Broy./Diag. 0.50E+00 6.2 0.00012397 -7081.9708760727 6.03E-04
9 Broy./Diag. 0.50E+00 6.3 0.00004103 -7081.9711789455 -3.03E-04
10 Broy./Diag. 0.50E+00 6.3 0.00003510 -7081.9728669130 -1.69E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001174 -7081.9724021067 4.65E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001631 -7081.9723432748 5.88E-05
13 Broy./Diag. 0.50E+00 6.3 0.00001968 -7081.9724205074 -7.72E-05
14 Broy./Diag. 0.50E+00 6.3 0.00001477 -7081.9723646945 5.58E-05
15 Broy./Diag. 0.50E+00 6.3 0.00001408 -7081.9721351085 2.30E-04
16 Broy./Diag. 0.50E+00 6.3 0.00000729 -7081.9719382662 1.97E-04
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -1199.9213401866 0.0786598134
Core density on regular grids: 1199.9978039070 -0.0021960930
Total charge density on r-space grids: 0.0764637204
Total charge density g-space grids: 0.0764637204
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38802525548726
Hartree energy: 2880.44852708876715
Exchange-correlation energy: -891.98550924364906
DFT+U energy: 3.89963019211197
Total energy: -7081.97193826621060
outer SCF iter = 1 RMS gradient = 0.73E-05 energy = -7081.9719382662
outer SCF loop converged in 1 iterations or 16 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9719382662
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.936594082920
Deviation from target : -1.111E-02
Strength of constraint : 0.012845041654
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00003498 -7081.9721733584 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00004172 -7081.9719681736 2.05E-04
3 Broy./Diag. 0.50E+00 6.3 0.00000941 -7081.9721612027 -1.93E-04
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -1199.9213405244 0.0786594756
Core density on regular grids: 1199.9978039070 -0.0021960930
Total charge density on r-space grids: 0.0764633826
Total charge density g-space grids: 0.0764633826
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38621809185315
Hartree energy: 2880.45078607003052
Exchange-correlation energy: -891.98594931920331
DFT+U energy: 3.89927084758264
Total energy: -7081.97216120274697
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9721612027
outer SCF loop converged in 1 iterations or 3 steps
CDFT SCF iter = 2 RMS gradient = 0.16E-02 energy = -7081.9721612027
CDFT SCF loop converged in 2 iterations or 57 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946102534250
Deviation from target : -1.597E-03
Strength of constraint : 0.011261617966
------------------------------------------------------------------------
Integrated absolute spin density : 203.5784247628
Ideal and single determinant S**2 : 0.000000 112.403820
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980750422048004
--------------------------
OPTIMIZATION STEP: 45
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00190212 -7081.9721610369 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00283623 -7081.9427275885 2.94E-02
3 Broy./Diag. 0.50E+00 6.1 0.00115982 -7082.0249034230 -8.22E-02
4 Broy./Diag. 0.50E+00 6.1 0.00047440 -7081.9766559841 4.82E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006834 -7081.9650800335 1.16E-02
6 Broy./Diag. 0.50E+00 6.2 0.00015526 -7081.9708395549 -5.76E-03
7 Broy./Diag. 0.50E+00 6.2 0.00002128 -7081.9732688183 -2.43E-03
8 Broy./Diag. 0.50E+00 6.2 0.00004276 -7081.9729439693 3.25E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001738 -7081.9723814407 5.63E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000567 -7081.9718135782 5.68E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213385881 0.0786614119
Core density on regular grids: 1199.9978039420 -0.0021960580
Total charge density on r-space grids: 0.0764653539
Total charge density g-space grids: 0.0764653539
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38608618367971
Hartree energy: 2880.45157843705692
Exchange-correlation energy: -891.98620166432363
DFT+U energy: 3.89917456488678
Total energy: -7081.97181357817044
outer SCF iter = 1 RMS gradient = 0.57E-05 energy = -7081.9718135782
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-02 energy = -7081.9718135782
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.949357077513
Deviation from target : 1.657E-03
Strength of constraint : 0.010743909242
------------------------------------------------------------------------
Integrated absolute spin density : 203.5809045565
Ideal and single determinant S**2 : 0.000000 112.405282
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.388 4.021 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980752611480057
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002097 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= -0.000111 DX (ACCEPTED )= -0.000111 ***
*******************************************************************************
-------- Informations at step = 45 ------------
Optimization Method = SD
Total Energy = -7081.9807526115
Real energy change = -0.0000282129
Decrease in energy = NO
Used time = 653.608
Convergence check :
Max. step size = 0.0000234453
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000058347
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004440200
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001105015
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00066042 -7081.9721653084 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00096528 -7081.9824382437 -1.03E-02
3 Broy./Diag. 0.50E+00 6.1 0.00040554 -7081.9526403573 2.98E-02
4 Broy./Diag. 0.50E+00 6.1 0.00013230 -7081.9710330568 -1.84E-02
5 Broy./Diag. 0.50E+00 6.1 0.00003496 -7081.9741405900 -3.11E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003605 -7081.9720815524 2.06E-03
7 Broy./Diag. 0.50E+00 6.3 0.00001379 -7081.9721348961 -5.33E-05
8 Broy./Diag. 0.50E+00 6.2 0.00001475 -7081.9718126959 3.22E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000533 -7081.9722238846 -4.11E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213401507 0.0786598493
Core density on regular grids: 1199.9978039586 -0.0021960414
Total charge density on r-space grids: 0.0764638078
Total charge density g-space grids: 0.0764638078
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38507430397749
Hartree energy: 2880.45235093293695
Exchange-correlation energy: -891.98627135487675
DFT+U energy: 3.89903889055204
Total energy: -7081.97222388459068
outer SCF iter = 1 RMS gradient = 0.53E-05 energy = -7081.9722238846
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.51E-02 energy = -7081.9722238846
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.952809011900
Deviation from target : 5.109E-03
Strength of constraint : 0.010226200518
------------------------------------------------------------------------
Integrated absolute spin density : 203.5834786456
Ideal and single determinant S**2 : 0.000000 112.406714
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.739 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.737 0.003 0.524
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.522
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.522
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.386 4.025 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.779
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.526
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980748331377072
--------------------------
OPTIMIZATION STEP: 46
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00037375 -7081.9721593384 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00047325 -7081.9689307751 3.23E-03
3 Broy./Diag. 0.50E+00 6.1 0.00017531 -7081.9795593166 -1.06E-02
4 Broy./Diag. 0.50E+00 6.1 0.00008764 -7081.9717858032 7.77E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001593 -7081.9719987477 -2.13E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001301 -7081.9724652758 -4.67E-04
7 Broy./Diag. 0.50E+00 6.1 0.00000834 -7081.9719534422 5.12E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213348688 0.0786651312
Core density on regular grids: 1199.9978039160 -0.0021960840
Total charge density on r-space grids: 0.0764690471
Total charge density g-space grids: 0.0764690471
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38475938834563
Hartree energy: 2880.45315786565607
Exchange-correlation energy: -891.98641029045564
DFT+U energy: 3.89892806311055
Total energy: -7081.97195344221927
outer SCF iter = 1 RMS gradient = 0.83E-05 energy = -7081.9719534422
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.83E-02 energy = -7081.9719534422
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955984920804
Deviation from target : 8.285E-03
Strength of constraint : 0.009708491794
------------------------------------------------------------------------
Integrated absolute spin density : 203.5859192537
Ideal and single determinant S**2 : 0.000000 112.408127
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.028 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.735 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.007 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.004 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980744715317996
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002074 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001518 DX (ACCEPTED )= 0.001518 ***
*******************************************************************************
-------- Informations at step = 46 ------------
Optimization Method = SD
Total Energy = -7081.9807447153
Real energy change = 0.0000078962
Decrease in energy = NO
Used time = 154.326
Convergence check :
Max. step size = 0.0003321298
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000800302
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004536535
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001093126
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00029904 -7081.9721751383 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00037118 -7081.9731148382 -9.40E-04
3 Broy./Diag. 0.50E+00 6.1 0.00011497 -7081.9692702538 3.84E-03
4 Broy./Diag. 0.50E+00 6.1 0.00006158 -7081.9725005076 -3.23E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001186 -7081.9721074848 3.93E-04
6 Broy./Diag. 0.50E+00 6.2 0.00001217 -7081.9721188240 -1.13E-05
7 Broy./Diag. 0.50E+00 6.2 0.00000809 -7081.9723144691 -1.96E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213386758 0.0786613242
Core density on regular grids: 1199.9978039555 -0.0021960445
Total charge density on r-space grids: 0.0764652797
Total charge density g-space grids: 0.0764652797
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38393095107085
Hartree energy: 2880.45389637675726
Exchange-correlation energy: -891.98657911593250
DFT+U energy: 3.89880092850710
Total energy: -7081.97231446913793
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9723144691
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9723144691
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.959156414491
Deviation from target : 1.146E-02
Strength of constraint : 0.009190783069
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00009407 -7081.9721720594 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00011897 -7081.9731489429 -9.77E-04
3 Broy./Diag. 0.50E+00 6.3 0.00002167 -7081.9685774138 4.57E-03
4 Broy./Diag. 0.50E+00 6.3 0.00003885 -7081.9688537850 -2.76E-04
5 Broy./Diag. 0.50E+00 6.3 0.00002428 -7081.9709761754 -2.12E-03
6 Broy./Diag. 0.50E+00 6.3 0.00000819 -7081.9715884083 -6.12E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213380952 0.0786619048
Core density on regular grids: 1199.9978039555 -0.0021960445
Total charge density on r-space grids: 0.0764658602
Total charge density g-space grids: 0.0764658602
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38541462378726
Hartree energy: 2880.44980986388009
Exchange-correlation energy: -891.98359719095652
DFT+U energy: 3.89930630922822
Total energy: -7081.97158840831526
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9715884083
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 2 RMS gradient = 0.47E-02 energy = -7081.9715884083
CDFT SCF loop converged in 2 iterations or 95 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.942950901542
Deviation from target : -4.749E-03
Strength of constraint : 0.011183447336
------------------------------------------------------------------------
Integrated absolute spin density : 203.5766612012
Ideal and single determinant S**2 : 0.000000 112.402776
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.343 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.093 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.739 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.001 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.001 0.522
27 O 3 6.000 2.740 2.740 0.001 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.094 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.521
44 O 3 6.000 2.740 2.736 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.739 2.739 -0.000 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.437 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.738 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.521
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.345 4.093 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.002 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.002 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980749769398244
--------------------------
OPTIMIZATION STEP: 47
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00277442 -7081.9721478357 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00279719 -7081.9793811070 -7.23E-03
3 Broy./Diag. 0.50E+00 6.1 0.00120285 -7081.9611696807 1.82E-02
4 Broy./Diag. 0.50E+00 6.1 0.00047614 -7081.9713962845 -1.02E-02
5 Broy./Diag. 0.50E+00 6.1 0.00010677 -7081.9731611364 -1.76E-03
6 Broy./Diag. 0.50E+00 6.1 0.00017071 -7081.9726592044 5.02E-04
7 Broy./Diag. 0.50E+00 6.2 0.00012454 -7081.9722414701 4.18E-04
8 Broy./Diag. 0.50E+00 6.2 0.00008816 -7081.9713835095 8.58E-04
9 Broy./Diag. 0.50E+00 6.2 0.00006256 -7081.9726000499 -1.22E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001759 -7081.9725732946 2.68E-05
11 Broy./Diag. 0.50E+00 6.3 0.00001630 -7081.9723359126 2.37E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001352 -7081.9723109512 2.50E-05
13 Broy./Diag. 0.50E+00 6.3 0.00000889 -7081.9721905046 1.20E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9213378615 0.0786621385
Core density on regular grids: 1199.9978038235 -0.0021961765
Total charge density on r-space grids: 0.0764659620
Total charge density g-space grids: 0.0764659620
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38758280662842
Hartree energy: 2880.44886289498845
Exchange-correlation energy: -891.98561945547999
DFT+U energy: 3.89957708920831
Total energy: -7081.97219050459717
outer SCF iter = 1 RMS gradient = 0.89E-05 energy = -7081.9721905046
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.99E-02 energy = -7081.9721905046
CDFT SCF loop converged in 1 iterations or 13 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.937830115026
Deviation from target : -9.870E-03
Strength of constraint : 0.012658402879
------------------------------------------------------------------------
Integrated absolute spin density : 203.5719476821
Ideal and single determinant S**2 : 0.000000 112.399998
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.736 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.744 2.728 0.016 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.522
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.396 4.008 -0.801
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.093 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980747536073977
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002069 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001391 DX (ACCEPTED )= 0.001391 ***
*******************************************************************************
-------- Informations at step = 47 ------------
Optimization Method = SD
Total Energy = -7081.9807475361
Real energy change = -0.0000028208
Decrease in energy = NO
Used time = 1749.585
Convergence check :
Max. step size = 0.0003266660
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000732890
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004859863
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001090333
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00119334 -7081.9722121811 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00100756 -7081.9706659809 1.55E-03
3 Broy./Diag. 0.50E+00 6.1 0.00047782 -7081.9728994463 -2.23E-03
4 Broy./Diag. 0.50E+00 6.1 0.00017502 -7081.9718108469 1.09E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005619 -7081.9718398524 -2.90E-05
6 Broy./Diag. 0.50E+00 6.1 0.00005053 -7081.9726405881 -8.01E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002682 -7081.9721320338 5.09E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000952 -7081.9723284520 -1.96E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213448467 0.0786551533
Core density on regular grids: 1199.9978039400 -0.0021960600
Total charge density on r-space grids: 0.0764590933
Total charge density g-space grids: 0.0764590933
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38905476266063
Hartree energy: 2880.44665185659824
Exchange-correlation energy: -891.98521003002463
DFT+U energy: 3.89991383873492
Total energy: -7081.97232845196413
outer SCF iter = 1 RMS gradient = 0.95E-05 energy = -7081.9723284520
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.19E-01 energy = -7081.9723284520
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.928597889553
Deviation from target : -1.910E-02
Strength of constraint : 0.014133358421
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00002606 -7081.9722010457 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00088721 -7081.9729970533 -7.96E-04
3 Broy./Diag. 0.50E+00 6.3 0.00026471 -7081.9815039817 -8.51E-03
4 Broy./Diag. 0.50E+00 6.3 0.00008973 -7081.9814588274 4.52E-05
5 Broy./Diag. 0.50E+00 6.3 0.00003198 -7081.9816668292 -2.08E-04
6 Broy./Diag. 0.50E+00 6.3 0.00001048 -7081.9818831825 -2.16E-04
7 Broy./Diag. 0.50E+00 6.3 0.00005868 -7081.9814423007 4.41E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000902 -7081.9809830270 4.59E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213449737 0.0786550263
Core density on regular grids: 1199.9978039400 -0.0021960600
Total charge density on r-space grids: 0.0764589663
Total charge density g-space grids: 0.0764589663
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38037083507970
Hartree energy: 2880.44755783791834
Exchange-correlation energy: -891.98552586204698
DFT+U energy: 3.89924671833851
Total energy: -7081.98098302697872
outer SCF iter = 1 RMS gradient = 0.90E-05 energy = -7081.9809830270
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 2 RMS gradient = 0.13E-01 energy = -7081.9809830270
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.934877116603
Deviation from target : -1.282E-02
Strength of constraint : 0.012762598045
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00020453 -7081.9721951609 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00013289 -7081.9690966189 3.10E-03
3 Broy./Diag. 0.50E+00 6.3 0.00003674 -7081.9719507712 -2.85E-03
4 Broy./Diag. 0.50E+00 6.3 0.00001009 -7081.9720558030 -1.05E-04
5 Broy./Diag. 0.50E+00 6.3 0.00001531 -7081.9719460050 1.10E-04
6 Broy./Diag. 0.50E+00 6.3 0.00001065 -7081.9719864462 -4.04E-05
7 Broy./Diag. 0.50E+00 6.3 0.00000501 -7081.9721894567 -2.03E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213457536 0.0786542464
Core density on regular grids: 1199.9978039400 -0.0021960600
Total charge density on r-space grids: 0.0764581864
Total charge density g-space grids: 0.0764581864
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38491824935500
Hartree energy: 2880.45269329921075
Exchange-correlation energy: -891.98638532596931
DFT+U energy: 3.89898818127647
Total energy: -7081.97218945669101
outer SCF iter = 1 RMS gradient = 0.50E-05 energy = -7081.9721894567
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 3 RMS gradient = 0.65E-02 energy = -7081.9721894567
CDFT SCF loop converged in 3 iterations or 119 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954205074248
Deviation from target : 6.505E-03
Strength of constraint : 0.009998717201
------------------------------------------------------------------------
Integrated absolute spin density : 203.5845313839
Ideal and single determinant S**2 : 0.000000 112.407341
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.518
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.385 4.026 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.005 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.521
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980772890755361
--------------------------
OPTIMIZATION STEP: 48
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00511128 -7081.9721632474 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00517314 -7081.9543878058 1.78E-02
3 Broy./Diag. 0.50E+00 6.1 0.00206625 -7082.0055918979 -5.12E-02
4 Broy./Diag. 0.50E+00 6.1 0.00094824 -7081.9759612291 2.96E-02
5 Broy./Diag. 0.50E+00 6.1 0.00011330 -7081.9681084914 7.85E-03
6 Broy./Diag. 0.50E+00 6.2 0.00028840 -7081.9704203264 -2.31E-03
7 Broy./Diag. 0.50E+00 6.1 0.00014261 -7081.9710432548 -6.23E-04
8 Broy./Diag. 0.50E+00 6.2 0.00004185 -7081.9727379461 -1.69E-03
9 Broy./Diag. 0.50E+00 6.2 0.00003267 -7081.9726241356 1.14E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001574 -7081.9719699625 6.54E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000904 -7081.9721722717 -2.02E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213420399 0.0786579601
Core density on regular grids: 1199.9978037046 -0.0021962954
Total charge density on r-space grids: 0.0764616647
Total charge density g-space grids: 0.0764616647
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38210795504119
Hartree energy: 2880.45666939986495
Exchange-correlation energy: -891.98705416107009
DFT+U energy: 3.89840791855125
Total energy: -7081.97217227166675
outer SCF iter = 1 RMS gradient = 0.90E-05 energy = -7081.9721722717
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.23E-01 energy = -7081.9721722717
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.970253235489
Deviation from target : 2.255E-02
Strength of constraint : 0.007339031524
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00008843 -7081.9721693180 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00003708 -7081.9715381880 6.31E-04
3 Broy./Diag. 0.50E+00 6.3 0.00003788 -7081.9720004334 -4.62E-04
4 Broy./Diag. 0.50E+00 6.3 0.00001100 -7081.9722681301 -2.68E-04
5 Broy./Diag. 0.50E+00 6.3 0.00000451 -7081.9723229507 -5.48E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213412518 0.0786587482
Core density on regular grids: 1199.9978037046 -0.0021962954
Total charge density on r-space grids: 0.0764624528
Total charge density g-space grids: 0.0764624528
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38567645132480
Hartree energy: 2880.45136088881918
Exchange-correlation energy: -891.98608770208455
DFT+U energy: 3.89918992414189
Total energy: -7081.97232295070989
outer SCF iter = 1 RMS gradient = 0.45E-05 energy = -7081.9723229507
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 2 RMS gradient = 0.58E-03 energy = -7081.9723229507
CDFT SCF loop converged in 2 iterations or 44 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948282747788
Deviation from target : 5.827E-04
Strength of constraint : 0.010965375666
------------------------------------------------------------------------
Integrated absolute spin density : 203.5799881269
Ideal and single determinant S**2 : 0.000000 112.404737
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980746855161669
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002079 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001939 DX (ACCEPTED )= 0.001939 ***
*******************************************************************************
-------- Informations at step = 48 ------------
Optimization Method = SD
Total Energy = -7081.9807468552
Real energy change = 0.0000006809
Decrease in energy = NO
Used time = 3853.196
Convergence check :
Max. step size = 0.0004554406
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001022195
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004881005
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001095498
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00686266 -7081.9720847045 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00694992 -7081.9951631796 -2.31E-02
3 Broy./Diag. 0.50E+00 6.1 0.00292291 -7081.9291079910 6.61E-02
4 Broy./Diag. 0.50E+00 6.1 0.00124162 -7081.9677815579 -3.87E-02
5 Broy./Diag. 0.50E+00 6.1 0.00015506 -7081.9773975129 -9.62E-03
6 Broy./Diag. 0.50E+00 6.1 0.00038954 -7081.9742505443 3.15E-03
7 Broy./Diag. 0.50E+00 6.2 0.00020887 -7081.9738794831 3.71E-04
8 Broy./Diag. 0.50E+00 6.2 0.00008034 -7081.9714143914 2.47E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004452 -7081.9717270147 -3.13E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002591 -7081.9724084205 -6.81E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001697 -7081.9722467901 1.62E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001956 -7081.9721712913 7.55E-05
13 Broy./Diag. 0.50E+00 6.3 0.00001483 -7081.9721545806 1.67E-05
14 Broy./Diag. 0.50E+00 6.3 0.00000812 -7081.9720731173 8.15E-05
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213408954 0.0786591046
Core density on regular grids: 1199.9978036792 -0.0021963208
Total charge density on r-space grids: 0.0764627838
Total charge density g-space grids: 0.0764627838
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38689008282063
Hartree energy: 2880.44993777346190
Exchange-correlation energy: -891.98578019171987
DFT+U energy: 3.89941757086844
Total energy: -7081.97207311727561
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9720731173
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.58E-02 energy = -7081.9720731173
CDFT SCF loop converged in 1 iterations or 14 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941879555231
Deviation from target : -5.820E-03
Strength of constraint : 0.011932034131
------------------------------------------------------------------------
Integrated absolute spin density : 203.5752759931
Ideal and single determinant S**2 : 0.000000 112.401997
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.781
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.521
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.736 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.741 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.003 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.522
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.518
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.393 4.013 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.780
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980750676434582
--------------------------
OPTIMIZATION STEP: 49
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00189707 -7081.9721892919 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00154688 -7081.9664776993 5.71E-03
3 Broy./Diag. 0.50E+00 6.1 0.00066655 -7081.9820605418 -1.56E-02
4 Broy./Diag. 0.50E+00 6.1 0.00026033 -7081.9730245225 9.04E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005845 -7081.9712058652 1.82E-03
6 Broy./Diag. 0.50E+00 6.1 0.00009727 -7081.9720389851 -8.33E-04
7 Broy./Diag. 0.50E+00 6.2 0.00003825 -7081.9718137567 2.25E-04
8 Broy./Diag. 0.50E+00 6.3 0.00002105 -7081.9724184083 -6.05E-04
9 Broy./Diag. 0.50E+00 6.2 0.00002173 -7081.9722366705 1.82E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000872 -7081.9720749265 1.62E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213492370 0.0786507630
Core density on regular grids: 1199.9978038698 -0.0021961302
Total charge density on r-space grids: 0.0764546328
Total charge density g-space grids: 0.0764546328
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38796850662766
Hartree energy: 2880.44846969309128
Exchange-correlation energy: -891.98553151804310
DFT+U energy: 3.89964036826717
Total energy: -7081.97207492647794
outer SCF iter = 1 RMS gradient = 0.87E-05 energy = -7081.9720749265
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.12E-01 energy = -7081.9720749265
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.935832637593
Deviation from target : -1.187E-02
Strength of constraint : 0.012898692596
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00028304 -7081.9721896190 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00021324 -7081.9690433423 3.15E-03
3 Broy./Diag. 0.50E+00 6.3 0.00005213 -7081.9732560861 -4.21E-03
4 Broy./Diag. 0.50E+00 6.3 0.00002422 -7081.9735392736 -2.83E-04
5 Broy./Diag. 0.50E+00 6.3 0.00004005 -7081.9741647281 -6.25E-04
6 Broy./Diag. 0.50E+00 6.3 0.00000758 -7081.9746510349 -4.86E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213497417 0.0786502583
Core density on regular grids: 1199.9978038698 -0.0021961302
Total charge density on r-space grids: 0.0764541281
Total charge density g-space grids: 0.0764541281
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38530667934356
Hartree energy: 2880.45213308491748
Exchange-correlation energy: -891.98880669991422
DFT+U energy: 3.89909897538656
Total energy: -7081.97465103487593
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9746510349
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 2 RMS gradient = 0.77E-02 energy = -7081.9746510349
CDFT SCF loop converged in 2 iterations or 302 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955360433547
Deviation from target : 7.660E-03
Strength of constraint : 0.011204111496
------------------------------------------------------------------------
Integrated absolute spin density : 203.5819195601
Ideal and single determinant S**2 : 0.000000 112.405831
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.095 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.095 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.095 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.345 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.740 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.743 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.517
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.341 4.095 -0.777
32 Fe 1 16.000 10.437 6.343 4.095 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.781
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.094 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.744 -0.005 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.003 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.013 0.528
59 O 3 6.000 2.738 2.738 -0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.095 -0.781
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.095 -0.781
68 Fe 1 16.000 10.437 6.342 4.095 -0.779
69 Fe 1 16.000 10.438 6.343 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.736 0.006 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.342 4.095 -0.779
93 Fe 1 16.000 10.438 6.343 4.095 -0.781
94 Fe 2 16.000 6.343 10.437 -4.093 -0.780
95 Fe 2 16.000 6.344 10.438 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.435 6.341 4.094 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.778
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.740 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980766361565657
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002715 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.003363 DX (ACCEPTED )= 0.003363 ***
*******************************************************************************
-------- Informations at step = 49 ------------
Optimization Method = CG
Total Energy = -7081.9807663616
Real energy change = -0.0000195064
Decrease in energy = YES
Used time = 2253.506
Convergence check :
Max. step size = 0.0009528932
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001772287
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007692625
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001430752
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00349270 -7081.9721619974 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00411800 -7081.9541510141 1.80E-02
3 Broy./Diag. 0.50E+00 6.1 0.00169326 -7082.0061613418 -5.20E-02
4 Broy./Diag. 0.50E+00 6.1 0.00070456 -7081.9760168250 3.01E-02
5 Broy./Diag. 0.50E+00 6.1 0.00008611 -7081.9682950214 7.72E-03
6 Broy./Diag. 0.50E+00 6.2 0.00019508 -7081.9711021598 -2.81E-03
7 Broy./Diag. 0.50E+00 6.2 0.00013658 -7081.9711291701 -2.70E-05
8 Broy./Diag. 0.50E+00 6.2 0.00002196 -7081.9729023675 -1.77E-03
9 Broy./Diag. 0.50E+00 6.2 0.00006109 -7081.9724099343 4.92E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002732 -7081.9718566577 5.53E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001842 -7081.9720069352 -1.50E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000975 -7081.9721277894 -1.21E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213463260 0.0786536740
Core density on regular grids: 1199.9978040107 -0.0021959893
Total charge density on r-space grids: 0.0764576847
Total charge density g-space grids: 0.0764576847
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38537101051134
Hartree energy: 2880.45204573145656
Exchange-correlation energy: -891.98620534178451
DFT+U energy: 3.89909410360734
Total energy: -7081.97212778936137
outer SCF iter = 1 RMS gradient = 0.97E-05 energy = -7081.9721277894
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.34E-02 energy = -7081.9721277894
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.951099118753
Deviation from target : 3.399E-03
Strength of constraint : 0.010476188861
------------------------------------------------------------------------
Integrated absolute spin density : 203.5822945983
Ideal and single determinant S**2 : 0.000000 112.406044
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.003 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.517
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.013 0.528
59 O 3 6.000 2.738 2.738 0.000 0.525
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.521
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.387 4.023 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.739 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980759952750304
--------------------------
OPTIMIZATION STEP: 50
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00237822 -7081.9721743648 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00274891 -7081.9867467277 -1.46E-02
3 Broy./Diag. 0.50E+00 6.1 0.00116957 -7081.9449337401 4.18E-02
4 Broy./Diag. 0.50E+00 6.1 0.00044250 -7081.9694320264 -2.45E-02
5 Broy./Diag. 0.50E+00 6.1 0.00009858 -7081.9753528776 -5.92E-03
6 Broy./Diag. 0.50E+00 6.1 0.00015289 -7081.9731094826 2.24E-03
7 Broy./Diag. 0.50E+00 6.2 0.00015142 -7081.9726571229 4.52E-04
8 Broy./Diag. 0.50E+00 6.2 0.00004538 -7081.9710004551 1.66E-03
9 Broy./Diag. 0.50E+00 6.3 0.00005595 -7081.9720681765 -1.07E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001662 -7081.9725059404 -4.38E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000870 -7081.9723785970 1.27E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213423435 0.0786576565
Core density on regular grids: 1199.9978042025 -0.0021957975
Total charge density on r-space grids: 0.0764618589
Total charge density g-space grids: 0.0764618589
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38442639023469
Hartree energy: 2880.45311445612833
Exchange-correlation energy: -891.98644453568409
DFT+U energy: 3.89891601891355
Total energy: -7081.97237859698271
outer SCF iter = 1 RMS gradient = 0.87E-05 energy = -7081.9723785970
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.80E-02 energy = -7081.9723785970
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955699000359
Deviation from target : 7.999E-03
Strength of constraint : 0.009748266226
------------------------------------------------------------------------
Integrated absolute spin density : 203.5858387010
Ideal and single determinant S**2 : 0.000000 112.408065
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.004 0.524
15 O 3 6.000 2.741 2.741 0.000 0.518
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.517
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.739 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.740 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.344 10.438 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.736 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.738 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.002 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.005 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.028 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.437 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.780
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.777
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.526
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.004 0.516
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980764845067824
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002085 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.005880 DX (ACCEPTED )= 0.005880 ***
*******************************************************************************
-------- Informations at step = 50 ------------
Optimization Method = CG
Total Energy = -7081.9807648451
Real energy change = 0.0000015165
Decrease in energy = NO
Used time = 198.071
Convergence check :
Max. step size = 0.0015111594
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0003098862
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005359814
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001099111
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00092631 -7081.9722106624 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00106789 -7081.9649766413 7.23E-03
3 Broy./Diag. 0.50E+00 6.1 0.00045440 -7081.9858068073 -2.08E-02
4 Broy./Diag. 0.50E+00 6.1 0.00017159 -7081.9735646438 1.22E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005830 -7081.9705460528 3.02E-03
6 Broy./Diag. 0.50E+00 6.1 0.00005342 -7081.9717100778 -1.16E-03
7 Broy./Diag. 0.50E+00 6.2 0.00005934 -7081.9721225411 -4.12E-04
8 Broy./Diag. 0.50E+00 6.3 0.00002329 -7081.9726142501 -4.92E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001294 -7081.9722326706 3.82E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000511 -7081.9721370651 9.56E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213472590 0.0786527410
Core density on regular grids: 1199.9978042029 -0.0021957971
Total charge density on r-space grids: 0.0764569439
Total charge density g-space grids: 0.0764569439
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38388995451260
Hartree energy: 2880.45420526372891
Exchange-correlation energy: -891.98664192310855
DFT+U energy: 3.89876575530464
Total energy: -7081.97213706510865
outer SCF iter = 1 RMS gradient = 0.51E-05 energy = -7081.9721370651
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-01 energy = -7081.9721370651
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.960203671776
Deviation from target : 1.250E-02
Strength of constraint : 0.009020343591
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00026931 -7081.9722007624 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00019391 -7081.9797097553 -7.51E-03
3 Broy./Diag. 0.50E+00 6.3 0.00005042 -7081.9730161421 6.69E-03
4 Broy./Diag. 0.50E+00 6.3 0.00030015 -7081.9707435193 2.27E-03
5 Broy./Diag. 0.50E+00 6.3 0.00015899 -7081.9642803438 6.46E-03
6 Broy./Diag. 0.50E+00 6.3 0.00008330 -7081.9609526481 3.33E-03
7 Broy./Diag. 0.50E+00 6.3 0.00002304 -7081.9598811833 1.07E-03
8 Broy./Diag. 0.50E+00 6.3 0.00002005 -7081.9604238394 -5.43E-04
9 Broy./Diag. 0.50E+00 6.3 0.00002788 -7081.9597004919 7.23E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002730 -7081.9594804555 2.20E-04
11 Broy./Diag. 0.50E+00 6.3 0.00003677 -7081.9605133282 -1.03E-03
12 Broy./Diag. 0.50E+00 6.3 0.00001794 -7081.9609688170 -4.55E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001186 -7081.9616052512 -6.36E-04
14 Broy./Diag. 0.50E+00 6.3 0.00001965 -7081.9608887843 7.16E-04
15 Broy./Diag. 0.50E+00 6.3 0.00004578 -7081.9596186153 1.27E-03
16 Broy./Diag. 0.50E+00 6.3 0.00002169 -7081.9581452102 1.47E-03
17 Broy./Diag. 0.50E+00 6.3 0.00002633 -7081.9571983909 9.47E-04
18 Broy./Diag. 0.50E+00 6.3 0.00007263 -7081.9557201042 1.48E-03
19 Broy./Diag. 0.50E+00 6.3 0.00047050 -7081.9586157600 -2.90E-03
20 Broy./Diag. 0.50E+00 6.3 0.00005660 -7081.9731247398 -1.45E-02
21 Broy./Diag. 0.50E+00 6.3 0.00003447 -7081.9728370935 2.88E-04
22 Broy./Diag. 0.50E+00 6.3 0.00002982 -7081.9703334616 2.50E-03
23 Broy./Diag. 0.50E+00 6.3 0.00000822 -7081.9708157847 -4.82E-04
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -1199.9213466808 0.0786533192
Core density on regular grids: 1199.9978042029 -0.0021957971
Total charge density on r-space grids: 0.0764575221
Total charge density g-space grids: 0.0764575221
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38654402285783
Hartree energy: 2880.45016980492619
Exchange-correlation energy: -891.98435534940404
DFT+U energy: 3.89936170087206
Total energy: -7081.97081578469806
outer SCF iter = 1 RMS gradient = 0.82E-05 energy = -7081.9708157847
outer SCF loop converged in 1 iterations or 23 steps
CDFT SCF iter = 2 RMS gradient = 0.59E-02 energy = -7081.9708157847
CDFT SCF loop converged in 2 iterations or 117 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941811921705
Deviation from target : -5.888E-03
Strength of constraint : 0.011389282966
------------------------------------------------------------------------
Integrated absolute spin density : 203.5759675170
Ideal and single determinant S**2 : 0.000000 112.402502
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.343 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.436 6.343 4.093 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.739 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.517
29 O 3 6.000 2.741 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.094 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.002 0.522
44 O 3 6.000 2.740 2.736 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.007 0.522
48 O 3 6.000 2.738 2.739 -0.000 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.739 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.742 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.391 4.016 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.005 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980778540586471
--------------------------
OPTIMIZATION STEP: 51
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00392139 -7081.9721516565 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00425963 -7081.9926225494 -2.05E-02
3 Broy./Diag. 0.50E+00 6.1 0.00178869 -7081.9341783034 5.84E-02
4 Broy./Diag. 0.50E+00 6.1 0.00074416 -7081.9678769567 -3.37E-02
5 Broy./Diag. 0.50E+00 6.1 0.00008071 -7081.9771245290 -9.25E-03
6 Broy./Diag. 0.50E+00 6.1 0.00020289 -7081.9736831218 3.44E-03
7 Broy./Diag. 0.50E+00 6.2 0.00014028 -7081.9731283272 5.55E-04
8 Broy./Diag. 0.50E+00 6.2 0.00005526 -7081.9718762697 1.25E-03
9 Broy./Diag. 0.50E+00 6.2 0.00003882 -7081.9717862753 9.00E-05
10 Broy./Diag. 0.50E+00 6.3 0.00002979 -7081.9724424444 -6.56E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001489 -7081.9723359191 1.07E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001293 -7081.9721517467 1.84E-04
13 Broy./Diag. 0.50E+00 6.3 0.00001426 -7081.9720580912 9.37E-05
14 Broy./Diag. 0.50E+00 6.3 0.00000253 -7081.9719914581 6.66E-05
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1199.9213368920 0.0786631080
Core density on regular grids: 1199.9978043028 -0.0021956972
Total charge density on r-space grids: 0.0764674109
Total charge density g-space grids: 0.0764674109
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38797542437669
Hartree energy: 2880.44844845436864
Exchange-correlation energy: -891.98544920277118
DFT+U energy: 3.89966779432937
Total energy: -7081.97199145813738
outer SCF iter = 1 RMS gradient = 0.25E-05 energy = -7081.9719914581
outer SCF loop converged in 1 iterations or 14 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-01 energy = -7081.9719914581
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.935035250621
Deviation from target : -1.266E-02
Strength of constraint : 0.013030299706
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00018860 -7081.9721650606 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00019475 -7081.9717186730 4.46E-04
3 Broy./Diag. 0.50E+00 6.3 0.00002904 -7081.9732592430 -1.54E-03
4 Broy./Diag. 0.50E+00 6.3 0.00004506 -7081.9731834944 7.57E-05
5 Broy./Diag. 0.50E+00 6.3 0.00006103 -7081.9725305240 6.53E-04
6 Broy./Diag. 0.50E+00 6.3 0.00006004 -7081.9719178633 6.13E-04
7 Broy./Diag. 0.50E+00 6.3 0.00000943 -7081.9714349540 4.83E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213373626 0.0786626374
Core density on regular grids: 1199.9978043028 -0.0021956972
Total charge density on r-space grids: 0.0764669402
Total charge density g-space grids: 0.0764669402
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38649521014077
Hartree energy: 2880.45165470883467
Exchange-correlation energy: -891.98637412478411
DFT+U energy: 3.89922741056330
Total energy: -7081.97143495403998
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9714349540
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.28E-02 energy = -7081.9714349540
CDFT SCF loop converged in 2 iterations or 94 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.950486439982
Deviation from target : 2.786E-03
Strength of constraint : 0.011033492872
------------------------------------------------------------------------
Integrated absolute spin density : 203.5793908543
Ideal and single determinant S**2 : 0.000000 112.404595
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.343 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.739 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.094 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.000 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.777
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.742 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980743090958640
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002493 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002353 DX (ACCEPTED )= 0.002353 ***
*******************************************************************************
-------- Informations at step = 51 ------------
Optimization Method = CG
Total Energy = -7081.9807430910
Real energy change = 0.0000217541
Decrease in energy = NO
Used time = 3427.682
Convergence check :
Max. step size = 0.0006425252
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001240285
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006807166
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001314007
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00366216 -7081.9721259776 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00301060 -7081.9572362374 1.49E-02
3 Broy./Diag. 0.50E+00 6.1 0.00129100 -7081.9976278478 -4.04E-02
4 Broy./Diag. 0.50E+00 6.1 0.00055666 -7081.9745605608 2.31E-02
5 Broy./Diag. 0.50E+00 6.1 0.00013416 -7081.9692039923 5.36E-03
6 Broy./Diag. 0.50E+00 6.1 0.00024706 -7081.9713567732 -2.15E-03
7 Broy./Diag. 0.50E+00 6.2 0.00014354 -7081.9714027435 -4.60E-05
8 Broy./Diag. 0.50E+00 6.2 0.00003830 -7081.9729950916 -1.59E-03
9 Broy./Diag. 0.50E+00 6.2 0.00008479 -7081.9722692305 7.26E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001754 -7081.9716498915 6.19E-04
11 Broy./Diag. 0.50E+00 6.3 0.00002965 -7081.9720033813 -3.53E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001363 -7081.9721472182 -1.44E-04
13 Broy./Diag. 0.50E+00 6.3 0.00000759 -7081.9723285023 -1.81E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9213382385 0.0786617615
Core density on regular grids: 1199.9978042774 -0.0021957226
Total charge density on r-space grids: 0.0764660389
Total charge density g-space grids: 0.0764660389
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38527903226532
Hartree energy: 2880.45187548763988
Exchange-correlation energy: -891.98615901469020
DFT+U energy: 3.89912109454293
Total energy: -7081.97232850234923
outer SCF iter = 1 RMS gradient = 0.76E-05 energy = -7081.9723285023
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.22E-02 energy = -7081.9723285023
CDFT SCF loop converged in 1 iterations or 13 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.949929023732
Deviation from target : 2.229E-03
Strength of constraint : 0.010677702778
------------------------------------------------------------------------
Integrated absolute spin density : 203.5814082488
Ideal and single determinant S**2 : 0.000000 112.405545
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.736 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.739 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.780
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.738 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.742 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.388 4.022 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980744430660707
--------------------------
OPTIMIZATION STEP: 52
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00121849 -7081.9721706814 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00050678 -7081.9727943818 -6.24E-04
3 Broy./Diag. 0.50E+00 6.1 0.00021311 -7081.9731368900 -3.43E-04
4 Broy./Diag. 0.50E+00 6.1 0.00014844 -7081.9725237680 6.13E-04
5 Broy./Diag. 0.50E+00 6.1 0.00008411 -7081.9727502038 -2.26E-04
6 Broy./Diag. 0.50E+00 6.1 0.00009407 -7081.9721374895 6.13E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002561 -7081.9713631351 7.74E-04
8 Broy./Diag. 0.50E+00 6.2 0.00006850 -7081.9719437581 -5.81E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001713 -7081.9726250588 -6.81E-04
10 Broy./Diag. 0.50E+00 6.3 0.00002548 -7081.9723473859 2.78E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000386 -7081.9722087112 1.39E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213416920 0.0786583080
Core density on regular grids: 1199.9978044030 -0.0021955970
Total charge density on r-space grids: 0.0764627109
Total charge density g-space grids: 0.0764627109
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38501829905181
Hartree energy: 2880.45243366483737
Exchange-correlation energy: -891.98628341686322
DFT+U energy: 3.89904466475764
Total energy: -7081.97220871118770
outer SCF iter = 1 RMS gradient = 0.39E-05 energy = -7081.9722087112
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.46E-02 energy = -7081.9722087112
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.952251481035
Deviation from target : 4.551E-03
Strength of constraint : 0.010321912684
------------------------------------------------------------------------
Integrated absolute spin density : 203.5830611256
Ideal and single determinant S**2 : 0.000000 112.406520
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.013 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.522
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.526
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.739 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.386 4.024 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.526
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980757568636363
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001917 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002276 DX (ACCEPTED )= 0.002276 ***
*******************************************************************************
-------- Informations at step = 52 ------------
Optimization Method = SD
Total Energy = -7081.9807575686
Real energy change = -0.0000144777
Decrease in energy = NO
Used time = 204.284
Convergence check :
Max. step size = 0.0005182412
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001199704
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004364890
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001010452
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00044377 -7081.9721852800 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00107355 -7081.9755960294 -3.41E-03
3 Broy./Diag. 0.50E+00 6.1 0.00046163 -7081.9645650910 1.10E-02
4 Broy./Diag. 0.50E+00 6.1 0.00012779 -7081.9717317871 -7.17E-03
5 Broy./Diag. 0.50E+00 6.1 0.00003455 -7081.9728796723 -1.15E-03
6 Broy./Diag. 0.50E+00 6.1 0.00003909 -7081.9721424831 7.37E-04
7 Broy./Diag. 0.50E+00 6.2 0.00001005 -7081.9723914380 -2.49E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001044 -7081.9720816059 3.10E-04
9 Broy./Diag. 0.50E+00 6.2 0.00000623 -7081.9721477506 -6.61E-05
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213422955 0.0786577045
Core density on regular grids: 1199.9978044410 -0.0021955590
Total charge density on r-space grids: 0.0764621455
Total charge density g-space grids: 0.0764621455
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38467083747264
Hartree energy: 2880.45296917614587
Exchange-correlation energy: -891.98635436868642
DFT+U energy: 3.89896949533586
Total energy: -7081.97214775061002
outer SCF iter = 1 RMS gradient = 0.62E-05 energy = -7081.9721477506
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.66E-02 energy = -7081.9721477506
CDFT SCF loop converged in 1 iterations or 9 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.954323647388
Deviation from target : 6.624E-03
Strength of constraint : 0.009966122590
------------------------------------------------------------------------
Integrated absolute spin density : 203.5847660437
Ideal and single determinant S**2 : 0.000000 112.407487
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.439 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.744 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.001 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.526
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.739 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.739 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.385 4.027 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.526
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.004 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980765696825074
--------------------------
OPTIMIZATION STEP: 53
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00027126 -7081.9721665342 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00050191 -7081.9702029905 1.96E-03
3 Broy./Diag. 0.50E+00 6.1 0.00023084 -7081.9764164696 -6.21E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004723 -7081.9722896456 4.13E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001220 -7081.9719283510 3.61E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001320 -7081.9722774298 -3.49E-04
7 Broy./Diag. 0.50E+00 6.2 0.00000648 -7081.9720611134 2.16E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213335662 0.0786664338
Core density on regular grids: 1199.9978041950 -0.0021958050
Total charge density on r-space grids: 0.0764706289
Total charge density g-space grids: 0.0764706289
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38431906426877
Hartree energy: 2880.45353108916152
Exchange-correlation energy: -891.98642087835060
DFT+U energy: 3.89889408372431
Total energy: -7081.97206111338619
outer SCF iter = 1 RMS gradient = 0.65E-05 energy = -7081.9720611134
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.88E-02 energy = -7081.9720611134
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956485416049
Deviation from target : 8.785E-03
Strength of constraint : 0.009610332496
------------------------------------------------------------------------
Integrated absolute spin density : 203.5864240278
Ideal and single determinant S**2 : 0.000000 112.408447
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.093 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.003 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.526
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.739 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.383 4.029 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.007 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.729 0.017 0.526
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.740 0.004 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980746001470834
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001966 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001809 DX (ACCEPTED )= 0.001809 ***
*******************************************************************************
-------- Informations at step = 53 ------------
Optimization Method = SD
Total Energy = -7081.9807460015
Real energy change = 0.0000115672
Decrease in energy = NO
Used time = 154.225
Convergence check :
Max. step size = 0.0004981131
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000953575
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005412971
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001036245
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00012874 -7081.9721683437 -7.08E+03
2 Broy./Diag. 0.50E+00 6.1 0.00011491 -7081.9722994947 -1.31E-04
3 Broy./Diag. 0.50E+00 6.1 0.00005017 -7081.9717829921 5.17E-04
4 Broy./Diag. 0.50E+00 6.1 0.00001796 -7081.9722309124 -4.48E-04
5 Broy./Diag. 0.50E+00 6.1 0.00000700 -7081.9721158336 1.15E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213333179 0.0786666821
Core density on regular grids: 1199.9978042080 -0.0021957920
Total charge density on r-space grids: 0.0764708901
Total charge density g-space grids: 0.0764708901
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38391803673676
Hartree energy: 2880.45405179361205
Exchange-correlation energy: -891.98653047210883
DFT+U energy: 3.89881179115764
Total energy: -7081.97211583363151
outer SCF iter = 1 RMS gradient = 0.70E-05 energy = -7081.9721158336
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9721158336
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958712962973
Deviation from target : 1.101E-02
Strength of constraint : 0.009254542402
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00006288 -7081.9721595693 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00003483 -7081.9718038421 3.56E-04
3 Broy./Diag. 0.50E+00 6.3 0.00002386 -7081.9721328463 -3.29E-04
4 Broy./Diag. 0.50E+00 6.3 0.00000252 -7081.9723234246 -1.91E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1199.9213329384 0.0786670616
Core density on regular grids: 1199.9978042080 -0.0021957920
Total charge density on r-space grids: 0.0764712696
Total charge density g-space grids: 0.0764712696
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38553825595591
Hartree energy: 2880.45150866493168
Exchange-correlation energy: -891.98609910983544
DFT+U energy: 3.89919210388248
Total energy: -7081.97232342464122
outer SCF iter = 1 RMS gradient = 0.25E-05 energy = -7081.9723234246
outer SCF loop converged in 1 iterations or 4 steps
CDFT SCF iter = 2 RMS gradient = 0.51E-03 energy = -7081.9723234246
CDFT SCF loop converged in 2 iterations or 53 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948205550488
Deviation from target : 5.056E-04
Strength of constraint : 0.011004609647
------------------------------------------------------------------------
Integrated absolute spin density : 203.5798561810
Ideal and single determinant S**2 : 0.000000 112.404692
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.521
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.526
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.743 2.738 0.004 0.519
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980737693221272
--------------------------
OPTIMIZATION STEP: 54
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00218749 -7081.9721254670 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00225091 -7081.9793453915 -7.22E-03
3 Broy./Diag. 0.50E+00 6.1 0.00093949 -7081.9589815187 2.04E-02
4 Broy./Diag. 0.50E+00 6.1 0.00039149 -7081.9708235076 -1.18E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005647 -7081.9736214437 -2.80E-03
6 Broy./Diag. 0.50E+00 6.1 0.00012390 -7081.9726554824 9.66E-04
7 Broy./Diag. 0.50E+00 6.1 0.00004862 -7081.9725441522 1.11E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003615 -7081.9718358438 7.08E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001674 -7081.9721310519 -2.95E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001269 -7081.9722504405 -1.19E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000543 -7081.9721320959 1.18E-04
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213234862 0.0786765138
Core density on regular grids: 1199.9978043359 -0.0021956641
Total charge density on r-space grids: 0.0764808498
Total charge density g-space grids: 0.0764808498
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38710529295258
Hartree energy: 2880.44946260564211
Exchange-correlation energy: -891.98563945153501
DFT+U energy: 3.89951196598736
Total energy: -7081.97213209590700
outer SCF iter = 1 RMS gradient = 0.54E-05 energy = -7081.9721320959
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.84E-02 energy = -7081.9721320959
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939343927768
Deviation from target : -8.356E-03
Strength of constraint : 0.012398886799
------------------------------------------------------------------------
Integrated absolute spin density : 203.5731318289
Ideal and single determinant S**2 : 0.000000 112.400757
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.738 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.395 4.010 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.519
104 O 3 6.000 2.740 2.734 0.007 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.005 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.002 0.518
115 O 3 6.000 2.745 2.738 0.007 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980712950877205
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001948 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001812 DX (ACCEPTED )= 0.001812 ***
*******************************************************************************
-------- Informations at step = 54 ------------
Optimization Method = SD
Total Energy = -7081.9807129509
Real energy change = 0.0000330506
Decrease in energy = NO
Used time = 685.233
Convergence check :
Max. step size = 0.0006194332
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000955170
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006658891
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001026806
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00081102 -7081.9721577196 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00076066 -7081.9699761521 2.18E-03
3 Broy./Diag. 0.50E+00 6.1 0.00034222 -7081.9760999361 -6.12E-03
4 Broy./Diag. 0.50E+00 6.1 0.00009128 -7081.9723633694 3.74E-03
5 Broy./Diag. 0.50E+00 6.1 0.00002934 -7081.9719597259 4.04E-04
6 Broy./Diag. 0.50E+00 6.1 0.00002842 -7081.9722543520 -2.95E-04
7 Broy./Diag. 0.50E+00 6.2 0.00001565 -7081.9719911906 2.63E-04
8 Broy./Diag. 0.50E+00 6.2 0.00000879 -7081.9722242551 -2.33E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213253945 0.0786746055
Core density on regular grids: 1199.9978043102 -0.0021956898
Total charge density on r-space grids: 0.0764789157
Total charge density g-space grids: 0.0764789157
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38843999198525
Hartree energy: 2880.44743689282404
Exchange-correlation energy: -891.98522346729965
DFT+U energy: 3.89982787175211
Total energy: -7081.97222425510881
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9722242551
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-01 energy = -7081.9722242551
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.930543573127
Deviation from target : -1.716E-02
Strength of constraint : 0.013793163950
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00099025 -7081.9721361843 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00071159 -7081.9586668556 1.35E-02
3 Broy./Diag. 0.50E+00 6.3 0.00006769 -7081.9720629075 -1.34E-02
4 Broy./Diag. 0.50E+00 6.3 0.00005365 -7081.9733324614 -1.27E-03
5 Broy./Diag. 0.50E+00 6.3 0.00003014 -7081.9730942241 2.38E-04
6 Broy./Diag. 0.50E+00 6.3 0.00005911 -7081.9735853032 -4.91E-04
7 Broy./Diag. 0.50E+00 6.3 0.00002662 -7081.9735777103 7.59E-06
8 Broy./Diag. 0.50E+00 6.3 0.00001467 -7081.9733433665 2.34E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001986 -7081.9733900430 -4.67E-05
10 Broy./Diag. 0.50E+00 6.3 0.00000806 -7081.9733137325 7.63E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213259779 0.0786740221
Core density on regular grids: 1199.9978043102 -0.0021956898
Total charge density on r-space grids: 0.0764783322
Total charge density g-space grids: 0.0764783322
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38482606586695
Hartree energy: 2880.45135293442399
Exchange-correlation energy: -891.98617002874835
DFT+U energy: 3.89914531238346
Total energy: -7081.97331373247926
outer SCF iter = 1 RMS gradient = 0.81E-05 energy = -7081.9733137325
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 2 RMS gradient = 0.80E-04 energy = -7081.9733137325
CDFT SCF loop converged in 2 iterations or 60 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947780482768
Deviation from target : 8.048E-05
Strength of constraint : 0.011015470450
------------------------------------------------------------------------
Integrated absolute spin density : 203.5804405788
Ideal and single determinant S**2 : 0.000000 112.404867
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.095 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.518
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.002 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.390 4.019 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.519
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.520
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980714621011430
--------------------------
OPTIMIZATION STEP: 55
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00240956 -7081.9720939747 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00163627 -7081.9509660637 2.11E-02
3 Broy./Diag. 0.50E+00 6.1 0.00072250 -7082.0113500407 -6.04E-02
4 Broy./Diag. 0.50E+00 6.1 0.00032031 -7081.9762865913 3.51E-02
5 Broy./Diag. 0.50E+00 6.1 0.00008411 -7081.9681963065 8.09E-03
6 Broy./Diag. 0.50E+00 6.2 0.00008369 -7081.9716725767 -3.48E-03
7 Broy./Diag. 0.50E+00 6.2 0.00006759 -7081.9717427010 -7.01E-05
8 Broy./Diag. 0.50E+00 6.2 0.00003015 -7081.9720725866 -3.30E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001495 -7081.9720754456 -2.86E-06
10 Broy./Diag. 0.50E+00 6.3 0.00000777 -7081.9721716283 -9.62E-05
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213140247 0.0786859753
Core density on regular grids: 1199.9978041565 -0.0021958435
Total charge density on r-space grids: 0.0764901318
Total charge density g-space grids: 0.0764901318
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38428515444730
Hartree energy: 2880.45335929646899
Exchange-correlation energy: -891.98634421382303
DFT+U energy: 3.89891382882401
Total energy: -7081.97217162826109
outer SCF iter = 1 RMS gradient = 0.78E-05 energy = -7081.9721716283
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.86E-02 energy = -7081.9721716283
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.956338737006
Deviation from target : 8.639E-03
Strength of constraint : 0.009632054101
------------------------------------------------------------------------
Integrated absolute spin density : 203.5859523473
Ideal and single determinant S**2 : 0.000000 112.408258
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.093 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.002 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.741 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.383 4.029 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.437 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.745 2.729 0.017 0.526
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.740 0.004 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980694626482546
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.002018 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001859 DX (ACCEPTED )= 0.001859 ***
*******************************************************************************
-------- Informations at step = 55 ------------
Optimization Method = SD
Total Energy = -7081.9806946265
Real energy change = 0.0000183244
Decrease in energy = NO
Used time = 703.798
Convergence check :
Max. step size = 0.0007186590
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000979585
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007804483
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001063809
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00107332 -7081.9721325571 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00108517 -7081.9898560894 -1.77E-02
3 Broy./Diag. 0.50E+00 6.1 0.00046270 -7081.9381860273 5.17E-02
4 Broy./Diag. 0.50E+00 6.1 0.00017155 -7081.9699220380 -3.17E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005515 -7081.9756002142 -5.68E-03
6 Broy./Diag. 0.50E+00 6.2 0.00004454 -7081.9724904069 3.11E-03
7 Broy./Diag. 0.50E+00 6.2 0.00001755 -7081.9719064334 5.84E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003055 -7081.9712442848 6.62E-04
9 Broy./Diag. 0.50E+00 6.3 0.00001683 -7081.9724462040 -1.20E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001193 -7081.9723665834 7.96E-05
11 Broy./Diag. 0.50E+00 6.3 0.00001185 -7081.9720622269 3.04E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000498 -7081.9720652194 -2.99E-06
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213159537 0.0786840463
Core density on regular grids: 1199.9978042078 -0.0021957922
Total charge density on r-space grids: 0.0764882541
Total charge density g-space grids: 0.0764882541
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38285744071982
Hartree energy: 2880.45555547444792
Exchange-correlation energy: -891.98674727112825
DFT+U energy: 3.89859730574117
Total energy: -7081.97206521942280
outer SCF iter = 1 RMS gradient = 0.50E-05 energy = -7081.9720652194
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.17E-01 energy = -7081.9720652194
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.964761454476
Deviation from target : 1.706E-02
Strength of constraint : 0.008248637753
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00079424 -7081.9721147564 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00034819 -7081.9630886953 9.03E-03
3 Broy./Diag. 0.50E+00 6.3 0.00025972 -7081.9696746746 -6.59E-03
4 Broy./Diag. 0.50E+00 6.3 0.00015055 -7081.9724715036 -2.80E-03
5 Broy./Diag. 0.50E+00 6.3 0.00002779 -7081.9736655745 -1.19E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002869 -7081.9733546267 3.11E-04
7 Broy./Diag. 0.50E+00 6.3 0.00001824 -7081.9731239119 2.31E-04
8 Broy./Diag. 0.50E+00 6.3 0.00000610 -7081.9730702878 5.36E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213153376 0.0786846624
Core density on regular grids: 1199.9978042078 -0.0021957922
Total charge density on r-space grids: 0.0764888702
Total charge density g-space grids: 0.0764888702
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38484241117658
Hartree energy: 2880.45129640866662
Exchange-correlation energy: -891.98589558665049
DFT+U energy: 3.89916023823473
Total energy: -7081.97307028782507
outer SCF iter = 1 RMS gradient = 0.61E-05 energy = -7081.9730702878
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 2 RMS gradient = 0.44E-03 energy = -7081.9730702878
CDFT SCF loop converged in 2 iterations or 45 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947256679947
Deviation from target : -4.433E-04
Strength of constraint : 0.010954370046
------------------------------------------------------------------------
Integrated absolute spin density : 203.5800855878
Ideal and single determinant S**2 : 0.000000 112.404771
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.738 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.517
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.741 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980692488384193
--------------------------
OPTIMIZATION STEP: 56
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00313170 -7081.9721214920 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00310983 -7081.9690262869 3.10E-03
3 Broy./Diag. 0.50E+00 6.1 0.00134335 -7081.9801755370 -1.11E-02
4 Broy./Diag. 0.50E+00 6.1 0.00049606 -7081.9740110603 6.16E-03
5 Broy./Diag. 0.50E+00 6.1 0.00009793 -7081.9703195200 3.69E-03
6 Broy./Diag. 0.50E+00 6.1 0.00018255 -7081.9720521422 -1.73E-03
7 Broy./Diag. 0.50E+00 6.2 0.00009934 -7081.9718678222 1.84E-04
8 Broy./Diag. 0.50E+00 6.2 0.00008562 -7081.9721035777 -2.36E-04
9 Broy./Diag. 0.50E+00 6.2 0.00006089 -7081.9723663660 -2.63E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001856 -7081.9722828815 8.35E-05
11 Broy./Diag. 0.50E+00 6.3 0.00002562 -7081.9721352136 1.48E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001215 -7081.9720321887 1.03E-04
13 Broy./Diag. 0.50E+00 6.3 0.00000138 -7081.9721571533 -1.25E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9213231645 0.0786768355
Core density on regular grids: 1199.9978040791 -0.0021959209
Total charge density on r-space grids: 0.0764809145
Total charge density g-space grids: 0.0764809145
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38693617492299
Hartree energy: 2880.44960957848525
Exchange-correlation energy: -891.98563218977381
DFT+U energy: 3.89949079978900
Total energy: -7081.97215715326001
outer SCF iter = 1 RMS gradient = 0.14E-05 energy = -7081.9721571533
outer SCF loop converged in 1 iterations or 13 steps
CDFT SCF iter = 1 RMS gradient = 0.75E-02 energy = -7081.9721571533
CDFT SCF loop converged in 1 iterations or 13 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940156129978
Deviation from target : -7.544E-03
Strength of constraint : 0.012276685991
------------------------------------------------------------------------
Integrated absolute spin density : 203.5735844696
Ideal and single determinant S**2 : 0.000000 112.401062
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.776
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.394 4.011 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980720329986070
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001988 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.002144 DX (ACCEPTED )= 0.002144 ***
*******************************************************************************
-------- Informations at step = 56 ------------
Optimization Method = SD
Total Energy = -7081.9807203300
Real energy change = -0.0000257035
Decrease in energy = NO
Used time = 1025.098
Convergence check :
Max. step size = 0.0008078638
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001129810
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0007493128
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0001047926
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00100964 -7081.9721568790 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00063207 -7081.9771583684 -5.00E-03
3 Broy./Diag. 0.50E+00 6.0 0.00025185 -7081.9618167219 1.53E-02
4 Broy./Diag. 0.50E+00 6.1 0.00008919 -7081.9711825549 -9.37E-03
5 Broy./Diag. 0.50E+00 6.1 0.00005689 -7081.9726342326 -1.45E-03
6 Broy./Diag. 0.50E+00 6.2 0.00004467 -7081.9717871417 8.47E-04
7 Broy./Diag. 0.50E+00 6.1 0.00001915 -7081.9722768954 -4.90E-04
8 Broy./Diag. 0.50E+00 6.2 0.00002696 -7081.9718478180 4.29E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001070 -7081.9720760079 -2.28E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001476 -7081.9721383603 -6.24E-05
11 Broy./Diag. 0.50E+00 6.3 0.00000455 -7081.9721463025 -7.94E-06
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213235901 0.0786764099
Core density on regular grids: 1199.9978040277 -0.0021959723
Total charge density on r-space grids: 0.0764804376
Total charge density g-space grids: 0.0764804376
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38833032731691
Hartree energy: 2880.44769395326148
Exchange-correlation energy: -891.98527834375204
DFT+U energy: 3.89979425556310
Total energy: -7081.97214630249164
outer SCF iter = 1 RMS gradient = 0.45E-05 energy = -7081.9721463025
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.16E-01 energy = -7081.9721463025
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.931699419771
Deviation from target : -1.600E-02
Strength of constraint : 0.013599001935
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00095097 -7081.9721396726 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00062460 -7081.9381296654 3.40E-02
3 Broy./Diag. 0.50E+00 6.3 0.00014498 -7081.9706325634 -3.25E-02
4 Broy./Diag. 0.50E+00 6.3 0.00004789 -7081.9740826369 -3.45E-03
5 Broy./Diag. 0.50E+00 6.3 0.00005624 -7081.9746405521 -5.58E-04
6 Broy./Diag. 0.50E+00 6.3 0.00001010 -7081.9747191489 -7.86E-05
7 Broy./Diag. 0.50E+00 6.3 0.00000394 -7081.9749169012 -1.98E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213241083 0.0786758917
Core density on regular grids: 1199.9978040277 -0.0021959723
Total charge density on r-space grids: 0.0764799194
Total charge density g-space grids: 0.0764799194
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38338381227686
Hartree energy: 2880.45104451533962
Exchange-correlation energy: -891.98593622049384
DFT+U energy: 3.89905160013444
Total energy: -7081.97491690121205
outer SCF iter = 1 RMS gradient = 0.39E-05 energy = -7081.9749169012
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.77E-03 energy = -7081.9749169012
CDFT SCF loop converged in 2 iterations or 78 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948469141197
Deviation from target : 7.691E-04
Strength of constraint : 0.010784094777
------------------------------------------------------------------------
Integrated absolute spin density : 203.5819018187
Ideal and single determinant S**2 : 0.000000 112.405541
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.782
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.095 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.738 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.004 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.000 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.784
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.742 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.343 4.095 -0.781
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.342 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.004 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.021 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.782
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980719248209425
--------------------------
OPTIMIZATION STEP: 57
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00334290 -7081.9721578417 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00341492 -7081.9342106284 3.79E-02
3 Broy./Diag. 0.50E+00 6.1 0.00144064 -7082.0426860725 -1.08E-01
4 Broy./Diag. 0.50E+00 6.1 0.00057082 -7081.9801343854 6.26E-02
5 Broy./Diag. 0.50E+00 6.1 0.00010620 -7081.9639673687 1.62E-02
6 Broy./Diag. 0.50E+00 6.2 0.00014782 -7081.9694820540 -5.51E-03
7 Broy./Diag. 0.50E+00 6.2 0.00013925 -7081.9716452684 -2.16E-03
8 Broy./Diag. 0.50E+00 6.2 0.00003690 -7081.9734332094 -1.79E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004858 -7081.9725496320 8.84E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001704 -7081.9716977089 8.52E-04
11 Broy./Diag. 0.50E+00 6.3 0.00002150 -7081.9718208481 -1.23E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000596 -7081.9722176343 -3.97E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213314138 0.0786685862
Core density on regular grids: 1199.9978039370 -0.0021960630
Total charge density on r-space grids: 0.0764725231
Total charge density g-space grids: 0.0764725231
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38392980692061
Hartree energy: 2880.45388862369327
Exchange-correlation energy: -891.98650219136402
DFT+U energy: 3.89883415457854
Total energy: -7081.97221763427842
outer SCF iter = 1 RMS gradient = 0.60E-05 energy = -7081.9722176343
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9722176343
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958556677051
Deviation from target : 1.086E-02
Strength of constraint : 0.009291503564
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00020255 -7081.9721727824 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00023140 -7081.9719809476 1.92E-04
3 Broy./Diag. 0.50E+00 6.3 0.00012117 -7081.9742647623 -2.28E-03
4 Broy./Diag. 0.50E+00 6.3 0.00004470 -7081.9753103768 -1.05E-03
5 Broy./Diag. 0.50E+00 6.3 0.00013658 -7081.9746829155 6.27E-04
6 Broy./Diag. 0.50E+00 6.3 0.00026998 -7081.9724856218 2.20E-03
7 Broy./Diag. 0.50E+00 6.3 0.00011631 -7081.9696855004 2.80E-03
8 Broy./Diag. 0.50E+00 6.3 0.00009319 -7081.9686830086 1.00E-03
9 Broy./Diag. 0.50E+00 6.3 0.00008092 -7081.9675443109 1.14E-03
10 Broy./Diag. 0.50E+00 6.3 0.00011668 -7081.9662021608 1.34E-03
11 Broy./Diag. 0.50E+00 6.3 0.00001742 -7081.9651488190 1.05E-03
12 Broy./Diag. 0.50E+00 6.3 0.00001767 -7081.9654259718 -2.77E-04
13 Broy./Diag. 0.50E+00 6.3 0.00004462 -7081.9649311874 4.95E-04
14 Broy./Diag. 0.50E+00 6.3 0.00003741 -7081.9641023433 8.29E-04
15 Broy./Diag. 0.50E+00 6.3 0.00004951 -7081.9636968260 4.06E-04
16 Broy./Diag. 0.50E+00 6.3 0.00016814 -7081.9648814466 -1.18E-03
17 Broy./Diag. 0.50E+00 6.3 0.00014185 -7081.9675692970 -2.69E-03
18 Broy./Diag. 0.50E+00 6.3 0.00006321 -7081.9694292127 -1.86E-03
19 Broy./Diag. 0.50E+00 6.3 0.00007470 -7081.9704651459 -1.04E-03
20 Broy./Diag. 0.50E+00 6.3 0.00003109 -7081.9714567705 -9.92E-04
21 Broy./Diag. 0.50E+00 6.3 0.00003051 -7081.9716431537 -1.86E-04
22 Broy./Diag. 0.50E+00 6.3 0.00000361 -7081.9712439827 3.99E-04
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -1199.9213310126 0.0786689874
Core density on regular grids: 1199.9978039370 -0.0021960630
Total charge density on r-space grids: 0.0764729244
Total charge density g-space grids: 0.0764729244
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38605570138679
Hartree energy: 2880.45118355534214
Exchange-correlation energy: -891.98521876184736
DFT+U energy: 3.89924320830385
Total energy: -7081.97124398267988
outer SCF iter = 1 RMS gradient = 0.36E-05 energy = -7081.9712439827
outer SCF loop converged in 1 iterations or 22 steps
CDFT SCF iter = 2 RMS gradient = 0.35E-02 energy = -7081.9712439827
CDFT SCF loop converged in 2 iterations or 97 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944169348064
Deviation from target : -3.531E-03
Strength of constraint : 0.010984629916
------------------------------------------------------------------------
Integrated absolute spin density : 203.5787981950
Ideal and single determinant S**2 : 0.000000 112.404118
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.093 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.390 4.019 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.740 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980750153643385
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001887 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001998 DX (ACCEPTED )= 0.001998 ***
*******************************************************************************
-------- Informations at step = 57 ------------
Optimization Method = SD
Total Energy = -7081.9807501536
Real energy change = -0.0000298237
Decrease in energy = NO
Used time = 2745.114
Convergence check :
Max. step size = 0.0006250000
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001052807
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005902904
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000994339
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00374906 -7081.9721387679 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00359835 -7082.0145933695 -4.25E-02
3 Broy./Diag. 0.50E+00 6.1 0.00158898 -7081.8933505686 1.21E-01
4 Broy./Diag. 0.50E+00 6.1 0.00056409 -7081.9637737705 -7.04E-02
5 Broy./Diag. 0.50E+00 6.1 0.00013335 -7081.9811479923 -1.74E-02
6 Broy./Diag. 0.50E+00 6.1 0.00018180 -7081.9749596905 6.19E-03
7 Broy./Diag. 0.50E+00 6.2 0.00015664 -7081.9725075447 2.45E-03
8 Broy./Diag. 0.50E+00 6.2 0.00006044 -7081.9706813607 1.83E-03
9 Broy./Diag. 0.50E+00 6.2 0.00005402 -7081.9719968683 -1.32E-03
10 Broy./Diag. 0.50E+00 6.3 0.00001666 -7081.9727764426 -7.80E-04
11 Broy./Diag. 0.50E+00 6.3 0.00002301 -7081.9725687907 2.08E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000425 -7081.9721969343 3.72E-04
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213317316 0.0786682684
Core density on regular grids: 1199.9978039883 -0.0021960117
Total charge density on r-space grids: 0.0764722567
Total charge density g-space grids: 0.0764722567
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38586081518770
Hartree energy: 2880.45119495262588
Exchange-correlation energy: -891.98600875376894
DFT+U energy: 3.89923580120861
Total energy: -7081.97219693425359
outer SCF iter = 1 RMS gradient = 0.42E-05 energy = -7081.9721969343
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.97E-03 energy = -7081.9721969343
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.946730273949
Deviation from target : -9.697E-04
Strength of constraint : 0.011185165055
------------------------------------------------------------------------
Integrated absolute spin density : 203.5788122091
Ideal and single determinant S**2 : 0.000000 112.404131
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.739 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.002 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.521
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.780
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.521
81 O 3 6.000 2.740 2.742 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.733 0.008 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980750302708657
--------------------------
OPTIMIZATION STEP: 58
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00134106 -7081.9721349846 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00128132 -7081.9494334401 2.27E-02
3 Broy./Diag. 0.50E+00 6.1 0.00052567 -7082.0140857823 -6.47E-02
4 Broy./Diag. 0.50E+00 6.1 0.00023037 -7081.9763083630 3.78E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006386 -7081.9674813212 8.83E-03
6 Broy./Diag. 0.50E+00 6.2 0.00007853 -7081.9708822173 -3.40E-03
7 Broy./Diag. 0.50E+00 6.1 0.00006169 -7081.9720557164 -1.17E-03
8 Broy./Diag. 0.50E+00 6.2 0.00003081 -7081.9729351576 -8.79E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001979 -7081.9721957707 7.39E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000624 -7081.9719165943 2.79E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213190701 0.0786809299
Core density on regular grids: 1199.9978039350 -0.0021960650
Total charge density on r-space grids: 0.0764848649
Total charge density g-space grids: 0.0764848649
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38630717354317
Hartree energy: 2880.45091458051093
Exchange-correlation energy: -891.98594247728397
DFT+U energy: 3.89929825110973
Total energy: -7081.97191659429609
outer SCF iter = 1 RMS gradient = 0.62E-05 energy = -7081.9719165943
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.22E-02 energy = -7081.9719165943
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.945485009648
Deviation from target : -2.215E-03
Strength of constraint : 0.011385700195
------------------------------------------------------------------------
Integrated absolute spin density : 203.5777027814
Ideal and single determinant S**2 : 0.000000 112.403534
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.391 4.017 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980718958612670
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001827 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001748 DX (ACCEPTED )= 0.001748 ***
*******************************************************************************
-------- Informations at step = 58 ------------
Optimization Method = SD
Total Energy = -7081.9807189586
Real energy change = 0.0000311950
Decrease in energy = NO
Used time = 191.736
Convergence check :
Max. step size = 0.0005169635
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000921300
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005402311
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000962766
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00037971 -7081.9721414950 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00057499 -7081.9808886528 -8.75E-03
3 Broy./Diag. 0.50E+00 6.0 0.00023001 -7081.9553696292 2.55E-02
4 Broy./Diag. 0.50E+00 6.1 0.00009163 -7081.9707644894 -1.54E-02
5 Broy./Diag. 0.50E+00 6.1 0.00002013 -7081.9736174828 -2.85E-03
6 Broy./Diag. 0.50E+00 6.2 0.00002603 -7081.9722684324 1.35E-03
7 Broy./Diag. 0.50E+00 6.1 0.00001831 -7081.9723206299 -5.22E-05
8 Broy./Diag. 0.50E+00 6.2 0.00000767 -7081.9718045140 5.16E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213191977 0.0786808023
Core density on regular grids: 1199.9978039222 -0.0021960778
Total charge density on r-space grids: 0.0764847245
Total charge density g-space grids: 0.0764847245
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38655983494891
Hartree energy: 2880.45058938194234
Exchange-correlation energy: -891.98580464237875
DFT+U energy: 3.89936087355875
Total energy: -7081.97180451404347
outer SCF iter = 1 RMS gradient = 0.77E-05 energy = -7081.9718045140
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.35E-02 energy = -7081.9718045140
CDFT SCF loop converged in 1 iterations or 8 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.944156212634
Deviation from target : -3.544E-03
Strength of constraint : 0.011586235334
------------------------------------------------------------------------
Integrated absolute spin density : 203.5766647054
Ideal and single determinant S**2 : 0.000000 112.402925
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.783
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.001 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.002 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.004 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.741 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.407 6.392 4.016 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.525
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.518
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.003 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980720214836765
--------------------------
OPTIMIZATION STEP: 59
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00016704 -7081.9721584196 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00018690 -7081.9704267367 1.73E-03
3 Broy./Diag. 0.50E+00 6.1 0.00006295 -7081.9748854287 -4.46E-03
4 Broy./Diag. 0.50E+00 6.1 0.00002652 -7081.9719398449 2.95E-03
5 Broy./Diag. 0.50E+00 6.1 0.00000718 -7081.9721651057 -2.25E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213214108 0.0786785892
Core density on regular grids: 1199.9978040750 -0.0021959250
Total charge density on r-space grids: 0.0764826641
Total charge density g-space grids: 0.0764826641
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38653916779367
Hartree energy: 2880.45024154210614
Exchange-correlation energy: -891.98581095863210
DFT+U energy: 3.89938878231755
Total energy: -7081.97216510566523
outer SCF iter = 1 RMS gradient = 0.72E-05 energy = -7081.9721651057
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.46E-02 energy = -7081.9721651057
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943056124953
Deviation from target : -4.644E-03
Strength of constraint : 0.011786770473
------------------------------------------------------------------------
Integrated absolute spin density : 203.5758939913
Ideal and single determinant S**2 : 0.000000 112.402442
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.407 6.392 4.014 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980736202294793
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001730 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001925 DX (ACCEPTED )= 0.001925 ***
*******************************************************************************
-------- Informations at step = 59 ------------
Optimization Method = SD
Total Energy = -7081.9807362023
Real energy change = -0.0000172437
Decrease in energy = NO
Used time = 135.526
Convergence check :
Max. step size = 0.0005206024
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001014321
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004679989
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000911830
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00014226 -7081.9721613829 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00018406 -7081.9711909707 9.70E-04
3 Broy./Diag. 0.50E+00 6.1 0.00005701 -7081.9739830500 -2.79E-03
4 Broy./Diag. 0.50E+00 6.1 0.00002406 -7081.9718791105 2.10E-03
5 Broy./Diag. 0.50E+00 6.1 0.00000572 -7081.9722557185 -3.77E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213216327 0.0786783673
Core density on regular grids: 1199.9978041134 -0.0021958866
Total charge density on r-space grids: 0.0764824807
Total charge density g-space grids: 0.0764824807
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38663432539397
Hartree energy: 2880.44996319102393
Exchange-correlation energy: -891.98574224538993
DFT+U energy: 3.89942957089409
Total energy: -7081.97225571854233
outer SCF iter = 1 RMS gradient = 0.57E-05 energy = -7081.9722557185
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.60E-02 energy = -7081.9722557185
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941722217623
Deviation from target : -5.978E-03
Strength of constraint : 0.011987305612
------------------------------------------------------------------------
Integrated absolute spin density : 203.5749712007
Ideal and single determinant S**2 : 0.000000 112.401892
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.518
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.522
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.393 4.013 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.740 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980738959574410
--------------------------
OPTIMIZATION STEP: 60
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00018280 -7081.9721804784 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00023635 -7081.9724548714 -2.74E-04
3 Broy./Diag. 0.50E+00 6.1 0.00007814 -7081.9715865899 8.68E-04
4 Broy./Diag. 0.50E+00 6.1 0.00003220 -7081.9722717458 -6.85E-04
5 Broy./Diag. 0.50E+00 6.1 0.00000964 -7081.9721686660 1.03E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213272651 0.0786727349
Core density on regular grids: 1199.9978040746 -0.0021959254
Total charge density on r-space grids: 0.0764768095
Total charge density g-space grids: 0.0764768095
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38684131329092
Hartree energy: 2880.44975088583487
Exchange-correlation energy: -891.98567423020972
DFT+U energy: 3.89947078534855
Total energy: -7081.97216866598956
outer SCF iter = 1 RMS gradient = 0.96E-05 energy = -7081.9721686660
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 1 RMS gradient = 0.73E-02 energy = -7081.9721686660
CDFT SCF loop converged in 1 iterations or 5 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.940437245583
Deviation from target : -7.263E-03
Strength of constraint : 0.012187840751
------------------------------------------------------------------------
Integrated absolute spin density : 203.5739780945
Ideal and single determinant S**2 : 0.000000 112.401310
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.738 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.394 4.012 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980758066632006
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001771 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001941 DX (ACCEPTED )= 0.001941 ***
*******************************************************************************
-------- Informations at step = 60 ------------
Optimization Method = SD
Total Energy = -7081.9807580666
Real energy change = -0.0000218643
Decrease in energy = NO
Used time = 117.083
Convergence check :
Max. step size = 0.0006086218
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0001023256
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005551299
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000933322
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00020921 -7081.9721836086 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00024093 -7081.9733277735 -1.14E-03
3 Broy./Diag. 0.50E+00 6.1 0.00010474 -7081.9705907979 2.74E-03
4 Broy./Diag. 0.50E+00 6.1 0.00005279 -7081.9727542833 -2.16E-03
5 Broy./Diag. 0.50E+00 6.1 0.00002028 -7081.9719811522 7.73E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001364 -7081.9720540772 -7.29E-05
7 Broy./Diag. 0.50E+00 6.2 0.00000539 -7081.9724099124 -3.56E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213281201 0.0786718799
Core density on regular grids: 1199.9978041130 -0.0021958870
Total charge density on r-space grids: 0.0764759929
Total charge density g-space grids: 0.0764759929
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38682374196651
Hartree energy: 2880.44945876867405
Exchange-correlation energy: -891.98562635036183
DFT+U energy: 3.89950820355814
Total energy: -7081.97240991244507
outer SCF iter = 1 RMS gradient = 0.54E-05 energy = -7081.9724099124
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.85E-02 energy = -7081.9724099124
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939194177946
Deviation from target : -8.506E-03
Strength of constraint : 0.012388375890
------------------------------------------------------------------------
Integrated absolute spin density : 203.5730469896
Ideal and single determinant S**2 : 0.000000 112.400759
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.522
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.738 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.435 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.520
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.737 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.395 4.010 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.736 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980761335293209
--------------------------
OPTIMIZATION STEP: 61
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00016945 -7081.9721670802 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00022973 -7081.9716648780 5.02E-04
3 Broy./Diag. 0.50E+00 6.1 0.00011436 -7081.9730753082 -1.41E-03
4 Broy./Diag. 0.50E+00 6.1 0.00004736 -7081.9718381203 1.24E-03
5 Broy./Diag. 0.50E+00 6.1 0.00001847 -7081.9722714854 -4.33E-04
6 Broy./Diag. 0.50E+00 6.1 0.00001184 -7081.9722361624 3.53E-05
7 Broy./Diag. 0.50E+00 6.2 0.00000472 -7081.9720466957 1.89E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213268604 0.0786731396
Core density on regular grids: 1199.9978041497 -0.0021958503
Total charge density on r-space grids: 0.0764772892
Total charge density g-space grids: 0.0764772892
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38736186285132
Hartree energy: 2880.44917861806107
Exchange-correlation energy: -891.98556051896389
DFT+U energy: 3.89956540047072
Total energy: -7081.97204669569965
outer SCF iter = 1 RMS gradient = 0.47E-05 energy = -7081.9720466957
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 1 RMS gradient = 0.98E-02 energy = -7081.9720466957
CDFT SCF loop converged in 1 iterations or 7 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.937917171500
Deviation from target : -9.783E-03
Strength of constraint : 0.012588911029
------------------------------------------------------------------------
Integrated absolute spin density : 203.5721661933
Ideal and single determinant S**2 : 0.000000 112.400214
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.522
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.435 -4.092 -0.778
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.396 4.009 -0.801
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.526
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.726 0.020 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980744926258922
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001823 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001678 DX (ACCEPTED )= 0.001678 ***
*******************************************************************************
-------- Informations at step = 61 ------------
Optimization Method = SD
Total Energy = -7081.9807449263
Real energy change = 0.0000131404
Decrease in energy = NO
Used time = 141.603
Convergence check :
Max. step size = 0.0006136901
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000884466
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006665332
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000960625
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00019637 -7081.9721720076 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00024395 -7081.9714807685 6.91E-04
3 Broy./Diag. 0.50E+00 6.0 0.00012780 -7081.9728556998 -1.37E-03
4 Broy./Diag. 0.50E+00 6.1 0.00003513 -7081.9720722080 7.83E-04
5 Broy./Diag. 0.50E+00 6.1 0.00001624 -7081.9721299924 -5.78E-05
6 Broy./Diag. 0.50E+00 6.2 0.00000520 -7081.9722886279 -1.59E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213276524 0.0786723476
Core density on regular grids: 1199.9978041371 -0.0021958629
Total charge density on r-space grids: 0.0764764847
Total charge density g-space grids: 0.0764764847
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38728478963958
Hartree energy: 2880.44893755944577
Exchange-correlation energy: -891.98550248926847
DFT+U energy: 3.89960169375705
Total energy: -7081.97228862785414
outer SCF iter = 1 RMS gradient = 0.52E-05 energy = -7081.9722886279
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9722886279
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.936653511680
Deviation from target : -1.105E-02
Strength of constraint : 0.012789446169
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.2 0.00047261 -7081.9721633843 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00028790 -7081.9674488862 4.71E-03
3 Broy./Diag. 0.50E+00 6.3 0.00006369 -7081.9721137451 -4.66E-03
4 Broy./Diag. 0.50E+00 6.3 0.00006228 -7081.9735508424 -1.44E-03
5 Broy./Diag. 0.50E+00 6.3 0.00007058 -7081.9742205024 -6.70E-04
6 Broy./Diag. 0.50E+00 6.3 0.00002022 -7081.9750523771 -8.32E-04
7 Broy./Diag. 0.50E+00 6.3 0.00000776 -7081.9746298398 4.23E-04
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -1199.9213279825 0.0786720175
Core density on regular grids: 1199.9978041371 -0.0021958629
Total charge density on r-space grids: 0.0764761547
Total charge density g-space grids: 0.0764761547
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38399168066690
Hartree energy: 2880.45100482425960
Exchange-correlation energy: -891.98630993911388
DFT+U energy: 3.89915500023231
Total energy: -7081.97462983980404
outer SCF iter = 1 RMS gradient = 0.78E-05 energy = -7081.9746298398
outer SCF loop converged in 1 iterations or 7 steps
CDFT SCF iter = 2 RMS gradient = 0.22E-03 energy = -7081.9746298398
CDFT SCF loop converged in 2 iterations or 85 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947476500212
Deviation from target : -2.235E-04
Strength of constraint : 0.011198608476
------------------------------------------------------------------------
Integrated absolute spin density : 203.5797834591
Ideal and single determinant S**2 : 0.000000 112.404519
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.095 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.095 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.004 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.004 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.740 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.003 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.520
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.095 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.343 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.019 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.521
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.001 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980740438898465
--------------------------
OPTIMIZATION STEP: 62
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00329616 -7081.9721411628 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00410659 -7081.9529496411 1.92E-02
3 Broy./Diag. 0.50E+00 6.1 0.00165707 -7082.0079380729 -5.50E-02
4 Broy./Diag. 0.50E+00 6.1 0.00072169 -7081.9763343067 3.16E-02
5 Broy./Diag. 0.50E+00 6.1 0.00007752 -7081.9673833317 8.95E-03
6 Broy./Diag. 0.50E+00 6.1 0.00014424 -7081.9703999143 -3.02E-03
7 Broy./Diag. 0.50E+00 6.2 0.00010921 -7081.9712369192 -8.37E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001552 -7081.9724158703 -1.18E-03
9 Broy./Diag. 0.50E+00 6.3 0.00002520 -7081.9726045158 -1.89E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000800 -7081.9720740131 5.31E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213239881 0.0786760119
Core density on regular grids: 1199.9978042863 -0.0021957137
Total charge density on r-space grids: 0.0764802982
Total charge density g-space grids: 0.0764802982
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38444136781982
Hartree energy: 2880.45329958490174
Exchange-correlation energy: -891.98635388191417
DFT+U energy: 3.89893424444098
Total energy: -7081.97207401313426
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9720740131
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.75E-02 energy = -7081.9720740131
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.955201252389
Deviation from target : 7.501E-03
Strength of constraint : 0.009808305922
------------------------------------------------------------------------
Integrated absolute spin density : 203.5853053854
Ideal and single determinant S**2 : 0.000000 112.407897
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.093 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.742 2.730 0.012 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.412 6.384 4.028 -0.796
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.740 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.002 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.740 0.003 0.516
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980731507446762
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001793 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001584 DX (ACCEPTED )= 0.001584 ***
*******************************************************************************
-------- Informations at step = 62 ------------
Optimization Method = CG
Total Energy = -7081.9807315074
Real energy change = 0.0000134188
Decrease in energy = NO
Used time = 1112.439
Convergence check :
Max. step size = 0.0004449537
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000834778
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005036937
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000944980
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00219852 -7081.9721705573 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00305605 -7081.9898376514 -1.77E-02
3 Broy./Diag. 0.50E+00 6.1 0.00126053 -7081.9391211201 5.07E-02
4 Broy./Diag. 0.50E+00 6.1 0.00049208 -7081.9688524863 -2.97E-02
5 Broy./Diag. 0.50E+00 6.2 0.00005113 -7081.9763342778 -7.48E-03
6 Broy./Diag. 0.50E+00 6.1 0.00009664 -7081.9735426464 2.79E-03
7 Broy./Diag. 0.50E+00 6.2 0.00006797 -7081.9727238669 8.19E-04
8 Broy./Diag. 0.50E+00 6.2 0.00000694 -7081.9720043881 7.19E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213255360 0.0786744640
Core density on regular grids: 1199.9978042484 -0.0021957516
Total charge density on r-space grids: 0.0764787124
Total charge density g-space grids: 0.0764787124
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38303248380180
Hartree energy: 2880.45535032709631
Exchange-correlation energy: -891.98669954706907
DFT+U energy: 3.89864739329146
Total energy: -7081.97200438810978
outer SCF iter = 1 RMS gradient = 0.69E-05 energy = -7081.9720043881
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.16E-01 energy = -7081.9720043881
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.963601363322
Deviation from target : 1.590E-02
Strength of constraint : 0.008418003369
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00001212 -7081.9721546688 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00001292 -7081.9722805072 -1.26E-04
3 Broy./Diag. 0.50E+00 6.3 0.00000699 -7081.9721959803 8.45E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -1199.9213249669 0.0786750331
Core density on regular grids: 1199.9978042484 -0.0021957516
Total charge density on r-space grids: 0.0764792815
Total charge density g-space grids: 0.0764792815
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38548516688479
Hartree energy: 2880.45161741792481
Exchange-correlation energy: -891.98602560353913
DFT+U energy: 3.89919162564043
Total energy: -7081.97219598028096
outer SCF iter = 1 RMS gradient = 0.70E-05 energy = -7081.9721959803
outer SCF loop converged in 1 iterations or 3 steps
CDFT SCF iter = 2 RMS gradient = 0.39E-03 energy = -7081.9721959803
CDFT SCF loop converged in 2 iterations or 32 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948093790804
Deviation from target : 3.938E-04
Strength of constraint : 0.010959550913
------------------------------------------------------------------------
Integrated absolute spin density : 203.5798330366
Ideal and single determinant S**2 : 0.000000 112.404756
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.094 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.516
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980732387351964
--------------------------
OPTIMIZATION STEP: 63
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00232524 -7081.9721602726 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00186250 -7081.9740860692 -1.93E-03
3 Broy./Diag. 0.50E+00 6.1 0.00081811 -7081.9696243489 4.46E-03
4 Broy./Diag. 0.50E+00 6.1 0.00033904 -7081.9727434556 -3.12E-03
5 Broy./Diag. 0.50E+00 6.1 0.00008664 -7081.9722283584 5.15E-04
6 Broy./Diag. 0.50E+00 6.2 0.00011900 -7081.9723020918 -7.37E-05
7 Broy./Diag. 0.50E+00 6.1 0.00002743 -7081.9721635521 1.39E-04
8 Broy./Diag. 0.50E+00 6.2 0.00006495 -7081.9720736903 8.99E-05
9 Broy./Diag. 0.50E+00 6.2 0.00002316 -7081.9722832032 -2.10E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001356 -7081.9721339950 1.49E-04
11 Broy./Diag. 0.50E+00 6.3 0.00000840 -7081.9721098141 2.42E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213338784 0.0786661216
Core density on regular grids: 1199.9978043597 -0.0021956403
Total charge density on r-space grids: 0.0764704814
Total charge density g-space grids: 0.0764704814
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38668567639706
Hartree energy: 2880.44995030768041
Exchange-correlation energy: -891.98564951665924
DFT+U energy: 3.89944990759060
Total energy: -7081.97210981411718
outer SCF iter = 1 RMS gradient = 0.84E-05 energy = -7081.9721098141
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.64E-02 energy = -7081.9721098141
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941318407495
Deviation from target : -6.382E-03
Strength of constraint : 0.012110795904
------------------------------------------------------------------------
Integrated absolute spin density : 203.5743786241
Ideal and single determinant S**2 : 0.000000 112.401581
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.435 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.406 6.394 4.012 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.741 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980755770207907
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001580 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001666 DX (ACCEPTED )= 0.001666 ***
*******************************************************************************
-------- Informations at step = 63 ------------
Optimization Method = SD
Total Energy = -7081.9807557702
Real energy change = -0.0000242628
Decrease in energy = NO
Used time = 452.022
Convergence check :
Max. step size = 0.0004561914
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000878103
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004326292
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000832749
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00145788 -7081.9721842392 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00155876 -7081.9689285932 3.26E-03
3 Broy./Diag. 0.50E+00 6.1 0.00066667 -7081.9780165555 -9.09E-03
4 Broy./Diag. 0.50E+00 6.1 0.00024112 -7081.9725352664 5.48E-03
5 Broy./Diag. 0.50E+00 6.1 0.00004539 -7081.9717845827 7.51E-04
6 Broy./Diag. 0.50E+00 6.1 0.00008740 -7081.9719889668 -2.04E-04
7 Broy./Diag. 0.50E+00 6.1 0.00005385 -7081.9719865584 2.41E-06
8 Broy./Diag. 0.50E+00 6.2 0.00002630 -7081.9723674469 -3.81E-04
9 Broy./Diag. 0.50E+00 6.3 0.00003178 -7081.9721606486 2.07E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001145 -7081.9720715385 8.91E-05
11 Broy./Diag. 0.50E+00 6.3 0.00001231 -7081.9721489074 -7.74E-05
12 Broy./Diag. 0.50E+00 6.3 0.00000612 -7081.9721773674 -2.85E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213328396 0.0786671604
Core density on regular grids: 1199.9978043596 -0.0021956404
Total charge density on r-space grids: 0.0764715200
Total charge density g-space grids: 0.0764715200
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38780266996218
Hartree energy: 2880.44834040920205
Exchange-correlation energy: -891.98537234855826
DFT+U energy: 3.89970819766189
Total energy: -7081.97217736736093
outer SCF iter = 1 RMS gradient = 0.61E-05 energy = -7081.9721773674
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9721773674
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933569997720
Deviation from target : -1.413E-02
Strength of constraint : 0.013262040894
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00284167 -7081.9721675531 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00162049 -7081.9248138845 4.74E-02
3 Broy./Diag. 0.50E+00 6.3 0.00026711 -7081.9622658777 -3.75E-02
4 Broy./Diag. 0.50E+00 6.3 0.00026516 -7081.9659091947 -3.64E-03
5 Broy./Diag. 0.50E+00 6.3 0.00003571 -7081.9676171438 -1.71E-03
6 Broy./Diag. 0.50E+00 6.3 0.00002372 -7081.9704184265 -2.80E-03
7 Broy./Diag. 0.50E+00 6.3 0.00002529 -7081.9715836830 -1.17E-03
8 Broy./Diag. 0.50E+00 6.3 0.00000897 -7081.9719134752 -3.30E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213331816 0.0786668184
Core density on regular grids: 1199.9978043596 -0.0021956404
Total charge density on r-space grids: 0.0764711780
Total charge density g-space grids: 0.0764711780
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38518013246494
Hartree energy: 2880.45042576715741
Exchange-correlation energy: -891.98426188956910
DFT+U energy: 3.89928241691992
Total energy: -7081.97191347523585
outer SCF iter = 1 RMS gradient = 0.90E-05 energy = -7081.9719134752
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 2 RMS gradient = 0.64E-02 energy = -7081.9719134752
CDFT SCF loop converged in 2 iterations or 290 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.941330433950
Deviation from target : -6.370E-03
Strength of constraint : 0.011146638311
------------------------------------------------------------------------
Integrated absolute spin density : 203.5772651357
Ideal and single determinant S**2 : 0.000000 112.403242
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.436 6.343 4.093 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.781
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.008 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.000 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.741 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.408 6.390 4.018 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980751676989712
--------------------------
OPTIMIZATION STEP: 64
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00223352 -7081.9721990889 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00248655 -7081.9650265821 7.17E-03
3 Broy./Diag. 0.50E+00 6.1 0.00100564 -7081.9852127377 -2.02E-02
4 Broy./Diag. 0.50E+00 6.1 0.00043617 -7081.9737915068 1.14E-02
5 Broy./Diag. 0.50E+00 6.2 0.00005071 -7081.9706422024 3.15E-03
6 Broy./Diag. 0.50E+00 6.1 0.00014144 -7081.9718032644 -1.16E-03
7 Broy./Diag. 0.50E+00 6.1 0.00001870 -7081.9723267508 -5.23E-04
8 Broy./Diag. 0.50E+00 6.2 0.00005175 -7081.9725042732 -1.78E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001499 -7081.9720989358 4.05E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001350 -7081.9720245987 7.43E-05
11 Broy./Diag. 0.50E+00 6.3 0.00000805 -7081.9720938721 -6.93E-05
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -1199.9213407978 0.0786592022
Core density on regular grids: 1199.9978043707 -0.0021956293
Total charge density on r-space grids: 0.0764635728
Total charge density g-space grids: 0.0764635728
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38473993124489
Hartree energy: 2880.45277692921400
Exchange-correlation energy: -891.98621293908798
DFT+U energy: 3.89902109174581
Total energy: -7081.97209387213024
outer SCF iter = 1 RMS gradient = 0.80E-05 energy = -7081.9720938721
outer SCF loop converged in 1 iterations or 11 steps
CDFT SCF iter = 1 RMS gradient = 0.49E-02 energy = -7081.9720938721
CDFT SCF loop converged in 1 iterations or 11 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.952612134278
Deviation from target : 4.912E-03
Strength of constraint : 0.010182480719
------------------------------------------------------------------------
Integrated absolute spin density : 203.5834482169
Ideal and single determinant S**2 : 0.000000 112.406863
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.001 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.093 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.002 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.730 0.013 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.739 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.002 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.411 6.386 4.025 -0.797
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.344 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.005 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.740 2.738 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.002 0.524
110 O 3 6.000 2.741 2.733 0.008 0.526
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.745 2.728 0.017 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.740 0.004 0.516
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.739 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980786640170663
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001559 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001610 DX (ACCEPTED )= 0.001610 ***
*******************************************************************************
-------- Informations at step = 64 ------------
Optimization Method = SD
Total Energy = -7081.9807866402
Real energy change = -0.0000308700
Decrease in energy = YES
Used time = 2100.070
Convergence check :
Max. step size = 0.0005237445
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000848462
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0005070695
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000821449
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00119846 -7081.9722121449 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00169942 -7081.9761042020 -3.89E-03
3 Broy./Diag. 0.50E+00 6.1 0.00070036 -7081.9650423800 1.11E-02
4 Broy./Diag. 0.50E+00 6.1 0.00025702 -7081.9715351274 -6.49E-03
5 Broy./Diag. 0.50E+00 6.1 0.00003068 -7081.9728314615 -1.30E-03
6 Broy./Diag. 0.50E+00 6.1 0.00008254 -7081.9721642514 6.67E-04
7 Broy./Diag. 0.50E+00 6.1 0.00001228 -7081.9723105419 -1.46E-04
8 Broy./Diag. 0.50E+00 6.2 0.00003482 -7081.9720288694 2.82E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000370 -7081.9721862236 -1.57E-04
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213404851 0.0786595149
Core density on regular grids: 1199.9978043578 -0.0021956422
Total charge density on r-space grids: 0.0764638727
Total charge density g-space grids: 0.0764638727
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38365966668334
Hartree energy: 2880.45419258341735
Exchange-correlation energy: -891.98647341635012
DFT+U energy: 3.89880352243131
Total energy: -7081.97218622360379
outer SCF iter = 1 RMS gradient = 0.37E-05 energy = -7081.9721862236
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 1 RMS gradient = 0.11E-01 energy = -7081.9721862236
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.958583017763
Deviation from target : 1.088E-02
Strength of constraint : 0.009218323127
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00048020 -7081.9722048118 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00021337 -7081.9836609480 -1.15E-02
3 Broy./Diag. 0.50E+00 6.3 0.00013521 -7081.9742311657 9.43E-03
4 Broy./Diag. 0.50E+00 6.3 0.00007505 -7081.9724520097 1.78E-03
5 Broy./Diag. 0.50E+00 6.3 0.00001691 -7081.9710081143 1.44E-03
6 Broy./Diag. 0.50E+00 6.3 0.00000864 -7081.9707654797 2.43E-04
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -1199.9213401488 0.0786598512
Core density on regular grids: 1199.9978043578 -0.0021956422
Total charge density on r-space grids: 0.0764642090
Total charge density g-space grids: 0.0764642090
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38665935062727
Hartree energy: 2880.45192477404271
Exchange-correlation energy: -891.98614267363189
DFT+U energy: 3.89925277944747
Total energy: -7081.97076547973575
outer SCF iter = 1 RMS gradient = 0.86E-05 energy = -7081.9707654797
outer SCF loop converged in 1 iterations or 6 steps
CDFT SCF iter = 2 RMS gradient = 0.84E-03 energy = -7081.9707654797
CDFT SCF loop converged in 2 iterations or 44 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.948539089725
Deviation from target : 8.391E-04
Strength of constraint : 0.010955608367
------------------------------------------------------------------------
Integrated absolute spin density : 203.5792321613
Ideal and single determinant S**2 : 0.000000 112.404613
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.003 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.001 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.778
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.007 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.001 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.523
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.409 6.389 4.020 -0.798
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.733 0.009 0.526
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.745 2.728 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.001 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.739 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980783397428240
--------------------------
OPTIMIZATION STEP: 65
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.4 0.00270679 -7081.9722098243 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00305793 -7081.9899918511 -1.78E-02
3 Broy./Diag. 0.50E+00 6.1 0.00127829 -7081.9376182108 5.24E-02
4 Broy./Diag. 0.50E+00 6.1 0.00050901 -7081.9681779881 -3.06E-02
5 Broy./Diag. 0.50E+00 6.1 0.00006983 -7081.9763592218 -8.18E-03
6 Broy./Diag. 0.50E+00 6.1 0.00014208 -7081.9736177054 2.74E-03
7 Broy./Diag. 0.50E+00 6.1 0.00008972 -7081.9732394008 3.78E-04
8 Broy./Diag. 0.50E+00 6.2 0.00001436 -7081.9717264503 1.51E-03
9 Broy./Diag. 0.50E+00 6.2 0.00004092 -7081.9717962621 -6.98E-05
10 Broy./Diag. 0.50E+00 6.3 0.00001511 -7081.9724593853 -6.63E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001248 -7081.9723323774 1.27E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000625 -7081.9722560704 7.63E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213431074 0.0786568926
Core density on regular grids: 1199.9978043048 -0.0021956952
Total charge density on r-space grids: 0.0764611974
Total charge density g-space grids: 0.0764611974
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38619592379291
Hartree energy: 2880.45055953694964
Exchange-correlation energy: -891.98584024632032
DFT+U energy: 3.89934881971228
Total energy: -7081.97225607036125
outer SCF iter = 1 RMS gradient = 0.63E-05 energy = -7081.9722560704
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.44E-02 energy = -7081.9722560704
CDFT SCF loop converged in 1 iterations or 12 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.943334522370
Deviation from target : -4.365E-03
Strength of constraint : 0.011728736014
------------------------------------------------------------------------
Integrated absolute spin density : 203.5761758838
Ideal and single determinant S**2 : 0.000000 112.402668
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.001 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.436 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.008 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.001 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.407 6.392 4.015 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.741 2.734 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.526
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.000 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.738 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980799955358634
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001458 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001558 DX (ACCEPTED )= 0.001558 ***
*******************************************************************************
-------- Informations at step = 65 ------------
Optimization Method = SD
Total Energy = -7081.9807999554
Real energy change = -0.0000133152
Decrease in energy = YES
Used time = 1338.567
Convergence check :
Max. step size = 0.0005088024
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000820978
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0004761654
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000768317
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00169527 -7081.9722220345 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00227852 -7081.9569406168 1.53E-02
3 Broy./Diag. 0.50E+00 6.1 0.00094225 -7082.0024431506 -4.55E-02
4 Broy./Diag. 0.50E+00 6.1 0.00037261 -7081.9758243215 2.66E-02
5 Broy./Diag. 0.50E+00 6.1 0.00005345 -7081.9686056845 7.22E-03
6 Broy./Diag. 0.50E+00 6.2 0.00007022 -7081.9709695089 -2.36E-03
7 Broy./Diag. 0.50E+00 6.2 0.00006098 -7081.9713796138 -4.10E-04
8 Broy./Diag. 0.50E+00 6.2 0.00002514 -7081.9722537493 -8.74E-04
9 Broy./Diag. 0.50E+00 6.2 0.00001074 -7081.9725226752 -2.69E-04
10 Broy./Diag. 0.50E+00 6.3 0.00000346 -7081.9722295383 2.93E-04
*** SCF run converged in 10 steps ***
Electronic density on regular grids: -1199.9213422802 0.0786577198
Core density on regular grids: 1199.9978043175 -0.0021956825
Total charge density on r-space grids: 0.0764620372
Total charge density g-space grids: 0.0764620372
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38699480426249
Hartree energy: 2880.44944696307721
Exchange-correlation energy: -891.98561435335273
DFT+U energy: 3.89952665596452
Total energy: -7081.97222953827259
outer SCF iter = 1 RMS gradient = 0.35E-05 energy = -7081.9722295383
outer SCF loop converged in 1 iterations or 10 steps
CDFT SCF iter = 1 RMS gradient = 0.92E-02 energy = -7081.9722295383
CDFT SCF loop converged in 1 iterations or 10 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.938524946837
Deviation from target : -9.175E-03
Strength of constraint : 0.012501863662
------------------------------------------------------------------------
Integrated absolute spin density : 203.5726275757
Ideal and single determinant S**2 : 0.000000 112.400541
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.436 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.742 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.001 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.435 -4.092 -0.779
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.778
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.008 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.001 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.395 4.009 -0.800
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.741 2.734 0.007 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.745 2.738 0.006 0.517
116 O 3 6.000 2.740 2.739 0.000 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.738 2.738 0.000 0.523
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980803503754032
--------------------------
OPTIMIZATION STEP: 66
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.5 0.00051204 -7081.9722352694 -7.08E+03
2 Broy./Diag. 0.50E+00 6.2 0.00080971 -7081.9786364991 -6.40E-03
3 Broy./Diag. 0.50E+00 6.2 0.00035058 -7081.9595671169 1.91E-02
4 Broy./Diag. 0.50E+00 6.1 0.00011155 -7081.9709900421 -1.14E-02
5 Broy./Diag. 0.50E+00 6.1 0.00001399 -7081.9735297751 -2.54E-03
6 Broy./Diag. 0.50E+00 6.2 0.00002142 -7081.9723620256 1.17E-03
7 Broy./Diag. 0.50E+00 6.2 0.00001408 -7081.9723543333 7.69E-06
8 Broy./Diag. 0.50E+00 6.2 0.00000485 -7081.9721017022 2.53E-04
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -1199.9213409354 0.0786590646
Core density on regular grids: 1199.9978043166 -0.0021956834
Total charge density on r-space grids: 0.0764633813
Total charge density g-space grids: 0.0764633813
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38786362277233
Hartree energy: 2880.44836046114642
Exchange-correlation energy: -891.98538277256671
DFT+U energy: 3.89971269672312
Total energy: -7081.97210170224480
outer SCF iter = 1 RMS gradient = 0.49E-05 energy = -7081.9721017022
outer SCF loop converged in 1 iterations or 8 steps
CDFT SCF iter = 1 RMS gradient = 0.14E-01 energy = -7081.9721017022
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.933627873269
Deviation from target : -1.407E-02
Strength of constraint : 0.013274991309
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00004822 -7081.9722205556 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00005125 -7081.9722646802 -4.41E-05
3 Broy./Diag. 0.50E+00 6.3 0.00002534 -7081.9726773163 -4.13E-04
4 Broy./Diag. 0.50E+00 6.3 0.00001004 -7081.9729355722 -2.58E-04
5 Broy./Diag. 0.50E+00 6.3 0.00001424 -7081.9729649556 -2.94E-05
6 Broy./Diag. 0.50E+00 6.3 0.00015110 -7081.9724215618 5.43E-04
7 Broy./Diag. 0.50E+00 6.3 0.00009749 -7081.9708300366 1.59E-03
8 Broy./Diag. 0.50E+00 6.3 0.00003196 -7081.9701874169 6.43E-04
9 Broy./Diag. 0.50E+00 6.3 0.00000843 -7081.9701424224 4.50E-05
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1199.9213415042 0.0786584958
Core density on regular grids: 1199.9978043166 -0.0021956834
Total charge density on r-space grids: 0.0764628124
Total charge density g-space grids: 0.0764628124
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38669342184221
Hartree energy: 2880.45218464754043
Exchange-correlation energy: -891.98576698741499
DFT+U energy: 3.89921508097886
Total energy: -7081.97014242243949
outer SCF iter = 1 RMS gradient = 0.84E-05 energy = -7081.9701424224
outer SCF loop converged in 1 iterations or 9 steps
CDFT SCF iter = 2 RMS gradient = 0.30E-04 energy = -7081.9701424224
CDFT SCF loop converged in 2 iterations or 166 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.947729643439
Deviation from target : 2.964E-05
Strength of constraint : 0.010713165468
------------------------------------------------------------------------
Integrated absolute spin density : 203.5798887423
Ideal and single determinant S**2 : 0.000000 112.404983
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.094 -0.782
8 Fe 1 16.000 10.437 6.343 4.094 -0.780
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.094 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.741 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.342 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.093 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.436 6.343 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.001 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.729 0.014 0.528
59 O 3 6.000 2.738 2.738 0.000 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.095 -0.782
64 Fe 2 16.000 6.343 10.436 -4.093 -0.778
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.779
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.008 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.001 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.410 6.389 4.021 -0.799
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.094 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.776
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.093 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.740 2.735 0.006 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.003 0.522
108 O 3 6.000 2.737 2.741 -0.003 0.522
109 O 3 6.000 2.739 2.737 0.002 0.524
110 O 3 6.000 2.741 2.732 0.009 0.526
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.745 2.727 0.018 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.744 2.739 0.005 0.517
116 O 3 6.000 2.740 2.739 0.000 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.738 2.738 0.000 0.524
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980799306694280
*******************************************************************************
*** 2PNT LINE SEARCH INFO ***
*** ***
*** DX (EVALUATED)= 0.001645 DX (THRESHOLD)= 0.250000 ***
*** DX (FITTED )= 0.001411 DX (ACCEPTED )= 0.001411 ***
*******************************************************************************
-------- Informations at step = 66 ------------
Optimization Method = SD
Total Energy = -7081.9807993067
Real energy change = 0.0000006487
Decrease in energy = NO
Used time = 1516.855
Convergence check :
Max. step size = 0.0005337510
Conv. limit for step size = 0.0020000000
Convergence in step size = YES
RMS step size = 0.0000743566
Conv. limit for RMS step = 0.0020000000
Convergence in RMS step = YES
Max. gradient = 0.0006223873
Conv. limit for gradients = 0.0003000000
Conv. for gradients = NO
RMS gradient = 0.0000867045
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1917
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.2 0.00218459 -7081.9722100238 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00123390 -7081.9759943119 -3.78E-03
3 Broy./Diag. 0.50E+00 6.1 0.00049142 -7081.9636050288 1.24E-02
4 Broy./Diag. 0.50E+00 6.1 0.00019077 -7081.9718059119 -8.20E-03
5 Broy./Diag. 0.50E+00 6.1 0.00010263 -7081.9728748316 -1.07E-03
6 Broy./Diag. 0.50E+00 6.1 0.00008061 -7081.9720066566 8.68E-04
7 Broy./Diag. 0.50E+00 6.2 0.00002949 -7081.9728884553 -8.82E-04
8 Broy./Diag. 0.50E+00 6.2 0.00014997 -7081.9722110808 6.77E-04
9 Broy./Diag. 0.50E+00 6.3 0.00003025 -7081.9718541935 3.57E-04
10 Broy./Diag. 0.50E+00 6.3 0.00003214 -7081.9720674846 -2.13E-04
11 Broy./Diag. 0.50E+00 6.3 0.00001080 -7081.9721788115 -1.11E-04
12 Broy./Diag. 0.50E+00 6.3 0.00000936 -7081.9721167824 6.20E-05
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -1199.9213401426 0.0786598574
Core density on regular grids: 1199.9978043810 -0.0021956190
Total charge density on r-space grids: 0.0764642384
Total charge density g-space grids: 0.0764642384
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38338450446281
Hartree energy: 2880.45471594742276
Exchange-correlation energy: -891.98659327866233
DFT+U energy: 3.89873256455049
Total energy: -7081.97211678243548
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9721167824
outer SCF loop converged in 1 iterations or 12 steps
CDFT SCF iter = 1 RMS gradient = 0.13E-01 energy = -7081.9721167824
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.960292656635
Deviation from target : 1.259E-02
Strength of constraint : 0.008924467274
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.1 0.00020914 -7081.9722200100 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00010024 -7081.9737018261 -1.48E-03
3 Broy./Diag. 0.50E+00 6.3 0.00009637 -7081.9723872329 1.31E-03
4 Broy./Diag. 0.50E+00 6.3 0.00004051 -7081.9718255472 5.62E-04
5 Broy./Diag. 0.50E+00 6.3 0.00000388 -7081.9717139970 1.12E-04
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1199.9213394091 0.0786605909
Core density on regular grids: 1199.9978043810 -0.0021956190
Total charge density on r-space grids: 0.0764649718
Total charge density g-space grids: 0.0764649718
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38717955044740
Hartree energy: 2880.44978536043436
Exchange-correlation energy: -891.98561488648284
DFT+U energy: 3.89950970245090
Total energy: -7081.97171399695071
outer SCF iter = 1 RMS gradient = 0.39E-05 energy = -7081.9717139970
outer SCF loop converged in 1 iterations or 5 steps
CDFT SCF iter = 2 RMS gradient = 0.85E-02 energy = -7081.9717139970
CDFT SCF loop converged in 2 iterations or 45 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : 3.947700000000
Current value of constraint : 3.939194071166
Deviation from target : -8.506E-03
Strength of constraint : 0.012323267897
------------------------------------------------------------------------
Integrated absolute spin density : 203.5731937722
Ideal and single determinant S**2 : 0.000000 112.400927
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.437 6.343 4.094 -0.780
2 Fe 1 16.000 10.436 6.342 4.094 -0.779
3 Fe 1 16.000 10.438 6.344 4.094 -0.782
4 Fe 2 16.000 6.342 10.437 -4.094 -0.779
5 Fe 2 16.000 6.344 10.438 -4.094 -0.781
6 Fe 2 16.000 6.342 10.436 -4.094 -0.778
7 Fe 1 16.000 10.438 6.344 4.095 -0.782
8 Fe 1 16.000 10.436 6.343 4.094 -0.779
9 Fe 1 16.000 10.436 6.342 4.094 -0.778
10 Fe 2 16.000 6.343 10.436 -4.093 -0.779
11 Fe 2 16.000 6.344 10.439 -4.095 -0.783
12 Fe 2 16.000 6.342 10.436 -4.094 -0.778
13 O 3 6.000 2.741 2.737 0.003 0.522
14 O 3 6.000 2.737 2.740 -0.003 0.523
15 O 3 6.000 2.741 2.741 0.000 0.519
16 O 3 6.000 2.738 2.741 -0.003 0.520
17 O 3 6.000 2.739 2.740 -0.000 0.521
18 O 3 6.000 2.739 2.739 -0.000 0.521
19 O 3 6.000 2.738 2.738 0.000 0.523
20 O 3 6.000 2.738 2.742 -0.004 0.519
21 O 3 6.000 2.743 2.738 0.005 0.519
22 O 3 6.000 2.738 2.740 -0.002 0.522
23 O 3 6.000 2.740 2.739 0.001 0.521
24 O 3 6.000 2.740 2.740 0.000 0.520
25 O 3 6.000 2.740 2.740 -0.000 0.520
26 O 3 6.000 2.739 2.739 -0.000 0.521
27 O 3 6.000 2.740 2.740 -0.000 0.520
28 O 3 6.000 2.740 2.742 -0.002 0.518
29 O 3 6.000 2.740 2.739 0.001 0.521
30 O 3 6.000 2.739 2.741 -0.002 0.520
31 Fe 1 16.000 10.436 6.341 4.094 -0.777
32 Fe 1 16.000 10.437 6.343 4.094 -0.781
33 Fe 1 16.000 10.438 6.344 4.094 -0.782
34 Fe 2 16.000 6.344 10.436 -4.092 -0.780
35 Fe 2 16.000 6.345 10.439 -4.094 -0.784
36 Fe 2 16.000 6.342 10.435 -4.094 -0.777
37 Fe 1 16.000 10.438 6.344 4.094 -0.782
38 Fe 1 16.000 10.435 6.342 4.093 -0.778
39 Fe 1 16.000 10.436 6.342 4.095 -0.778
40 Fe 2 16.000 6.344 10.437 -4.093 -0.781
41 Fe 2 16.000 6.345 10.438 -4.093 -0.783
42 Fe 2 16.000 6.341 10.435 -4.094 -0.777
43 O 3 6.000 2.740 2.739 0.001 0.521
44 O 3 6.000 2.740 2.737 0.003 0.523
45 O 3 6.000 2.739 2.743 -0.004 0.518
46 O 3 6.000 2.738 2.741 -0.002 0.521
47 O 3 6.000 2.742 2.736 0.006 0.521
48 O 3 6.000 2.738 2.739 -0.001 0.523
49 O 3 6.000 2.738 2.739 -0.001 0.523
50 O 3 6.000 2.741 2.739 0.003 0.520
51 O 3 6.000 2.743 2.738 0.005 0.519
52 O 3 6.000 2.741 2.739 0.002 0.520
53 O 3 6.000 2.741 2.738 0.003 0.521
54 O 3 6.000 2.738 2.742 -0.004 0.520
55 O 3 6.000 2.741 2.737 0.004 0.522
56 O 3 6.000 2.739 2.741 -0.001 0.520
57 O 3 6.000 2.737 2.740 -0.004 0.523
58 O 3 6.000 2.743 2.728 0.015 0.528
59 O 3 6.000 2.738 2.738 0.001 0.524
60 O 3 6.000 2.739 2.741 -0.002 0.521
61 Fe 1 16.000 10.437 6.343 4.094 -0.779
62 Fe 1 16.000 10.437 6.343 4.094 -0.780
63 Fe 1 16.000 10.438 6.344 4.094 -0.782
64 Fe 2 16.000 6.343 10.435 -4.092 -0.778
65 Fe 2 16.000 6.344 10.438 -4.094 -0.782
66 Fe 2 16.000 6.342 10.436 -4.094 -0.778
67 Fe 1 16.000 10.438 6.344 4.094 -0.781
68 Fe 1 16.000 10.437 6.343 4.094 -0.779
69 Fe 1 16.000 10.438 6.344 4.094 -0.781
70 Fe 2 16.000 6.343 10.437 -4.094 -0.780
71 Fe 2 16.000 6.345 10.437 -4.092 -0.782
72 Fe 2 16.000 6.342 10.436 -4.094 -0.779
73 O 3 6.000 2.740 2.739 0.001 0.521
74 O 3 6.000 2.737 2.740 -0.003 0.523
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.738 2.742 -0.004 0.519
77 O 3 6.000 2.742 2.735 0.008 0.523
78 O 3 6.000 2.740 2.740 0.000 0.519
79 O 3 6.000 2.737 2.738 -0.001 0.525
80 O 3 6.000 2.740 2.740 -0.001 0.520
81 O 3 6.000 2.740 2.741 -0.001 0.519
82 O 3 6.000 2.740 2.739 0.001 0.521
83 O 3 6.000 2.740 2.739 0.001 0.522
84 O 3 6.000 2.740 2.738 0.003 0.522
85 O 3 6.000 2.742 2.740 0.001 0.518
86 O 3 6.000 2.737 2.741 -0.004 0.522
87 O 3 6.000 2.741 2.738 0.003 0.520
88 O 3 6.000 2.740 2.743 -0.003 0.517
89 O 3 6.000 2.739 2.740 -0.001 0.522
90 O 3 6.000 2.740 2.738 0.002 0.522
91 Fe 1 16.000 10.405 6.395 4.010 -0.801
92 Fe 1 16.000 10.437 6.343 4.094 -0.780
93 Fe 1 16.000 10.438 6.343 4.094 -0.781
94 Fe 2 16.000 6.343 10.436 -4.093 -0.779
95 Fe 2 16.000 6.343 10.439 -4.095 -0.782
96 Fe 2 16.000 6.341 10.435 -4.094 -0.776
97 Fe 1 16.000 10.438 6.344 4.094 -0.783
98 Fe 1 16.000 10.434 6.341 4.093 -0.775
99 Fe 1 16.000 10.436 6.342 4.094 -0.778
100 Fe 2 16.000 6.345 10.437 -4.092 -0.782
101 Fe 2 16.000 6.346 10.438 -4.092 -0.784
102 Fe 2 16.000 6.342 10.436 -4.094 -0.777
103 O 3 6.000 2.742 2.738 0.004 0.520
104 O 3 6.000 2.741 2.734 0.007 0.525
105 O 3 6.000 2.740 2.742 -0.003 0.518
106 O 3 6.000 2.740 2.739 0.001 0.521
107 O 3 6.000 2.741 2.737 0.004 0.522
108 O 3 6.000 2.737 2.741 -0.004 0.522
109 O 3 6.000 2.739 2.737 0.003 0.524
110 O 3 6.000 2.741 2.732 0.009 0.527
111 O 3 6.000 2.740 2.739 0.001 0.520
112 O 3 6.000 2.746 2.727 0.019 0.527
113 O 3 6.000 2.741 2.738 0.003 0.522
114 O 3 6.000 2.739 2.742 -0.003 0.519
115 O 3 6.000 2.745 2.739 0.006 0.517
116 O 3 6.000 2.740 2.739 0.000 0.521
117 O 3 6.000 2.736 2.739 -0.004 0.525
118 O 3 6.000 2.740 2.738 0.002 0.521
119 O 3 6.000 2.738 2.738 0.000 0.524
120 O 3 6.000 2.742 2.738 0.004 0.520
Total Charge 0.067
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7081.980798368846990
--------------------------
OPTIMIZATION STEP: 67
--------------------------
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
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
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 1
Using fragment densities: F
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 21.3 0.00408867 -7081.9722182601 -7.08E+03
2 Broy./Diag. 0.50E+00 6.0 0.00307459 -7081.9783668319 -6.15E-03
3 Broy./Diag. 0.50E+00 6.1 0.00139017 -7081.9625860427 1.58E-02
4 Broy./Diag. 0.50E+00 6.1 0.00056350 -7081.9726932666 -1.01E-02
5 Broy./Diag. 0.50E+00 6.1 0.00015481 -7081.9731650438 -4.72E-04
6 Broy./Diag. 0.50E+00 6.1 0.00017027 -7081.9721878161 9.77E-04
7 Broy./Diag. 0.50E+00 6.1 0.00006756 -7081.9724754623 -2.88E-04
8 Broy./Diag. 0.50E+00 6.2 0.00006646 -7081.9721014412 3.74E-04
9 Broy./Diag. 0.50E+00 6.3 0.00002384 -7081.9722174381 -1.16E-04
10 Broy./Diag. 0.50E+00 6.3 0.00001083 -7081.9721469588 7.05E-05
11 Broy./Diag. 0.50E+00 6.3 0.00001132 -7081.9723182818 -1.71E-04
12 Broy./Diag. 0.50E+00 6.3 0.00001853 -7081.9723511617 -3.29E-05
13 Broy./Diag. 0.50E+00 6.3 0.00000915 -7081.9723338599 1.73E-05
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1199.9213495883 0.0786504117
Core density on regular grids: 1199.9978041743 -0.0021958257
Total charge density on r-space grids: 0.0764545860
Total charge density g-space grids: 0.0764545860
Overlap energy of the core charge distribution: 0.00000000000015
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.38841993051619
Hartree energy: 2880.44734743460594
Exchange-correlation energy: -891.98523121779681
DFT+U energy: 3.89985087280850
Total energy: -7081.97233385992422
-------------- next part --------------
DBCSR| CPU Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 16
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 2022-11-30 17:53:16.214
***** ** *** *** ** PROGRAM STARTED ON cpn-v12-33.compute.cbls.ccr.bu
** **** ****** PROGRAM STARTED BY lilirass
***** ** ** ** ** PROGRAM PROCESS ID 11170
**** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-mdupuis2/cDFT_geo_opt/LUMO/2
Fe-charge-0
CP2K| version string: CP2K version 2022.1
CP2K| source code revision number: git:2caeb6f
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack quip plume
CP2K| d2 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Oct 1 09:57:29 EDT 2022
CP2K| Program compiled on cpn-k07-04-02.compute.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-gnu/c
CP2K| Input file name cDFT_geo.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| Potential file name /projects/academic/mdupuis2/lili/CP2K/Da
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name ex1-geo.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name cDFT_geo
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528087260 528087260 528087260 528087260
MEMORY| MemFree 519649524 519649524 519649524 519649524
MEMORY| Buffers 2268 2268 2268 2268
MEMORY| Cached 951208 951208 951208 951208
MEMORY| Slab 201344 201344 201344 201344
MEMORY| SReclaimable 120820 120820 120820 120820
MEMORY| MemLikelyFree 520723820 520723820 520723820 520723820
*** 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]: 1205.532979
CELL_TOP| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_TOP| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_TOP| Vector c [angstrom 0.001 0.002 13.739 |c| = 13.739000
CELL_TOP| Angle (b,c), alpha [degree]: 89.994862
CELL_TOP| Angle (a,c), beta [degree]: 89.995830
CELL_TOP| Angle (a,b), gamma [degree]: 120.001172
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1205.532979
CELL| Vector a [angstrom]: 10.066 0.000 0.000 |a| = 10.066000
CELL| Vector b [angstrom]: -5.033 8.717 0.000 |b| = 10.065643
CELL| Vector c [angstrom]: 0.001 0.002 13.739 |c| = 13.739000
CELL| Angle (b,c), alpha [degree]: 89.994862
CELL| Angle (a,c), beta [degree]: 89.995830
CELL| Angle (a,b), gamma [degree]: 120.001172
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 1205.532979
CELL_REF| Vector a [angstrom 10.066 0.000 0.000 |a| = 10.066000
CELL_REF| Vector b [angstrom -5.033 8.717 0.000 |b| = 10.065643
CELL_REF| Vector c [angstrom 0.001 0.002 13.739 |c| = 13.739000
CELL_REF| Angle (b,c), alpha [degree]: 89.994862
CELL_REF| Angle (a,c), beta [degree]: 89.995830
CELL_REF| Angle (a,b), gamma [degree]: 120.001172
CELL_REF| Numerically orthorhombic: NO
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
DFT+U| Method MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 350.0
QS| Multi grid cutoff [a.u.]: 1) grid level 350.0
QS| 2) grid level 116.7
QS| 3) grid level 38.9
QS| 4) grid level 13.0
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 3.2E-03
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-07
QS| eps_rho_gspace: 1.0E-05
QS| eps_rho_rspace: 1.0E-05
QS| eps_gvg_rspace: 3.2E-03
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 3.2E-05
ATOMIC KIND INFORMATION
1. Atomic kind: Fe1 Number of atoms: 24
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-q16
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
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
2. Atomic kind: Fe2 Number of atoms: 24
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-q16
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
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 2
U(eff) = (U - J) value in [eV]: 3.000
An initial orbital occupation is requested:
Preferred (initial) orbital occupation order (orbital M values): -2
-1
0
1
2
Threshold value for the SCF convergence criterion: 1.000E-05
Number of initial SCF iterations: 20
A smearing of the orbital occupations will be performed
3. Atomic kind: O Number of atoms: 72
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.389228 0.396646
3.849621 0.208811
1.388401 -0.301641
0.496955 -0.274061
0.162492 -0.033677
1 2 3s 10.389228 0.303673
3.849621 0.240943
1.388401 -0.313066
0.496955 -0.043055
0.162492 0.213991
1 3 3px 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3py 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 3 3pz 10.389228 -1.530415
3.849621 -1.371928
1.388401 -0.761951
0.496955 -0.253695
0.162492 -0.035541
1 4 4px 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4py 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 4 4pz 10.389228 -0.565392
3.849621 -0.038231
1.388401 -0.382373
0.496955 0.179070
0.162492 0.122714
1 5 4dx2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dxy 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dxz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dy2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
1 5 4dyz 10.389228 3.234392
3.849621 1.162195
1.388401 2.344229
0.496955 0.473781
0.162492 0.011466
1 5 4dz2 10.389228 1.867377
3.849621 0.670994
1.388401 1.353441
0.496955 0.273538
0.162492 0.006620
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
A DFT+U correction is applied to atoms of this atomic kind:
Angular quantum momentum number L: 1
U(eff) = (U - J) value in [eV]: 2.000
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 120
- Shell sets: 120
- Shells: 744
- Primitive Cartesian functions: 648
- Cartesian basis functions: 2496
- Spherical basis functions: 2184
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Fe 26 2.619961 2.988010 4.276195 16.0000 55.8450
2 1 Fe 26 2.608053 0.072836 8.854164 16.0000 55.8450
3 1 Fe 26 5.150409 1.530684 13.418642 16.0000 55.8450
4 2 Fe 26 5.152059 1.535847 2.593067 16.0000 55.8450
5 2 Fe 26 2.608651 2.978844 7.184208 16.0000 55.8450
6 2 Fe 26 2.627446 0.077026 11.757605 16.0000 55.8450
7 1 Fe 26 2.650033 2.992360 0.310498 16.0000 55.8450
8 1 Fe 26 2.663594 0.075372 4.866869 16.0000 55.8450
9 1 Fe 26 5.124744 1.506984 9.462973 16.0000 55.8450
10 2 Fe 26 2.639697 0.068498 1.968909 16.0000 55.8450
11 2 Fe 26 5.131580 1.529585 6.569820 16.0000 55.8450
12 2 Fe 26 2.645293 2.997646 11.142524 16.0000 55.8450
13 3 O 8 5.918690 0.192435 1.149862 6.0000 15.9994
14 3 O 8 3.394756 1.645492 5.714699 6.0000 15.9994
15 3 O 8 0.882280 3.091563 10.305620 6.0000 15.9994
16 3 O 8 5.940818 2.853677 1.164757 6.0000 15.9994
17 3 O 8 3.394885 4.314607 5.725696 6.0000 15.9994
18 3 O 8 3.381202 1.404695 10.296967 6.0000 15.9994
19 3 O 8 3.622706 1.538962 1.171459 6.0000 15.9994
20 3 O 8 1.078952 2.972056 5.725671 6.0000 15.9994
21 3 O 8 6.108011 0.070879 10.300847 6.0000 15.9994
22 3 O 8 1.874361 1.412925 3.436426 6.0000 15.9994
23 3 O 8 4.356110 2.855301 7.989821 6.0000 15.9994
24 3 O 8 1.869674 4.318261 12.605085 6.0000 15.9994
25 3 O 8 4.387130 3.142312 3.441773 6.0000 15.9994
26 3 O 8 4.355807 0.190504 8.003199 6.0000 15.9994
27 3 O 8 1.874954 1.643032 12.609528 6.0000 15.9994
28 3 O 8 4.185545 0.082846 3.441348 6.0000 15.9994
29 3 O 8 6.676925 1.518605 7.994691 6.0000 15.9994
30 3 O 8 4.175883 2.970326 12.602892 6.0000 15.9994
31 1 Fe 26 7.675859 2.982437 4.270102 16.0000 55.8450
32 1 Fe 26 7.655493 0.086720 8.869081 16.0000 55.8450
33 1 Fe 26 10.201221 1.523072 13.434121 16.0000 55.8450
34 2 Fe 26 10.208317 1.532923 2.590996 16.0000 55.8450
35 2 Fe 26 7.649534 2.982302 7.196291 16.0000 55.8450
36 2 Fe 26 7.683767 0.108776 11.752814 16.0000 55.8450
37 1 Fe 26 7.699047 2.986585 0.321186 16.0000 55.8450
38 1 Fe 26 7.648222 0.072126 4.906927 16.0000 55.8450
39 1 Fe 26 10.151845 1.517644 9.512054 16.0000 55.8450
40 2 Fe 26 7.648302 0.073286 1.967452 16.0000 55.8450
41 2 Fe 26 10.155626 1.538059 6.584017 16.0000 55.8450
42 2 Fe 26 7.590423 3.042444 11.186958 16.0000 55.8450
43 3 O 8 10.956808 0.189971 1.163961 6.0000 15.9994
44 3 O 8 8.429916 1.646943 5.727221 6.0000 15.9994
45 3 O 8 5.875009 3.085659 10.239224 6.0000 15.9994
46 3 O 8 10.976701 2.861264 1.172357 6.0000 15.9994
47 3 O 8 8.427674 4.318107 5.726938 6.0000 15.9994
48 3 O 8 8.417373 1.384687 10.307354 6.0000 15.9994
49 3 O 8 8.654080 1.520374 1.177846 6.0000 15.9994
50 3 O 8 6.114014 2.987185 5.726393 6.0000 15.9994
51 3 O 8 11.145913 0.059006 10.306750 6.0000 15.9994
52 3 O 8 6.915949 1.399894 3.435363 6.0000 15.9994
53 3 O 8 9.397484 2.861767 8.014035 6.0000 15.9994
54 3 O 8 6.940366 4.327590 12.666982 6.0000 15.9994
55 3 O 8 9.424008 3.085727 3.445928 6.0000 15.9994
56 3 O 8 9.399292 0.195811 8.006739 6.0000 15.9994
57 3 O 8 6.896291 1.656924 12.607734 6.0000 15.9994
58 3 O 8 9.245416 0.033616 3.487668 6.0000 15.9994
59 3 O 8 11.698281 1.507526 7.987522 6.0000 15.9994
60 3 O 8 9.247047 2.979685 12.632348 6.0000 15.9994
61 1 Fe 26 0.122553 7.333369 4.275150 16.0000 55.8450
62 1 Fe 26 0.102606 4.429704 8.868714 16.0000 55.8450
63 1 Fe 26 2.663326 5.894225 13.396463 16.0000 55.8450
64 2 Fe 26 2.627027 5.900640 2.583450 16.0000 55.8450
65 2 Fe 26 0.119778 7.342156 7.197377 16.0000 55.8450
66 2 Fe 26 0.107088 4.412268 11.767162 16.0000 55.8450
67 1 Fe 26 0.133170 7.331343 0.295051 16.0000 55.8450
68 1 Fe 26 0.110230 4.437070 4.897221 16.0000 55.8450
69 1 Fe 26 2.619772 5.887607 9.476951 16.0000 55.8450
70 2 Fe 26 0.131928 4.438295 1.980802 16.0000 55.8450
71 2 Fe 26 2.621253 5.882072 6.572507 16.0000 55.8450
72 2 Fe 26 0.116498 7.335729 11.143061 16.0000 55.8450
73 3 O 8 3.422933 4.559702 1.169064 6.0000 15.9994
74 3 O 8 0.879060 6.008453 5.728502 6.0000 15.9994
75 3 O 8 -1.632281 7.457451 10.299310 6.0000 15.9994
76 3 O 8 3.411406 7.222854 1.169285 6.0000 15.9994
77 3 O 8 0.877056 8.674768 5.730652 6.0000 15.9994
78 3 O 8 0.875896 5.767823 10.302613 6.0000 15.9994
79 3 O 8 1.106160 5.892561 1.157487 6.0000 15.9994
80 3 O 8 -1.433633 7.337604 5.723130 6.0000 15.9994
81 3 O 8 3.570713 4.432118 10.282296 6.0000 15.9994
82 3 O 8 -0.645026 5.765399 3.444785 6.0000 15.9994
83 3 O 8 1.852127 7.219965 8.027150 6.0000 15.9994
84 3 O 8 -0.655926 8.674365 12.601138 6.0000 15.9994
85 3 O 8 1.865960 7.467123 3.436092 6.0000 15.9994
86 3 O 8 1.836440 4.548091 7.999986 6.0000 15.9994
87 3 O 8 -0.636352 6.008046 12.606614 6.0000 15.9994
88 3 O 8 1.671376 4.447543 3.441715 6.0000 15.9994
89 3 O 8 4.161882 5.872907 8.003671 6.0000 15.9994
90 3 O 8 1.668068 7.354194 12.598872 6.0000 15.9994
91 1 Fe 26 5.167380 7.355325 4.323855 16.0000 55.8450
92 1 Fe 26 5.127049 4.413018 8.850354 16.0000 55.8450
93 1 Fe 26 7.683783 5.903574 13.443949 16.0000 55.8450
94 2 Fe 26 7.674836 5.888259 2.607825 16.0000 55.8450
95 2 Fe 26 5.119043 7.332994 7.213215 16.0000 55.8450
96 2 Fe 26 5.226244 4.371766 11.719532 16.0000 55.8450
97 1 Fe 26 5.149944 7.330207 0.306232 16.0000 55.8450
98 1 Fe 26 5.137537 4.402282 4.885346 16.0000 55.8450
99 1 Fe 26 7.661817 5.884391 9.476176 16.0000 55.8450
100 2 Fe 26 5.184229 4.427167 1.956535 16.0000 55.8450
101 2 Fe 26 7.680259 5.893700 6.574408 16.0000 55.8450
102 2 Fe 26 5.131785 7.304294 11.156735 16.0000 55.8450
103 3 O 8 8.454488 4.554697 1.177338 6.0000 15.9994
104 3 O 8 5.888333 6.024474 5.680258 6.0000 15.9994
105 3 O 8 3.402823 7.447596 10.300170 6.0000 15.9994
106 3 O 8 8.457709 7.221852 1.159894 6.0000 15.9994
107 3 O 8 5.910236 8.632086 5.679639 6.0000 15.9994
108 3 O 8 5.922307 5.758660 10.299327 6.0000 15.9994
109 3 O 8 6.135617 5.899963 1.174189 6.0000 15.9994
110 3 O 8 3.586912 7.349509 5.753064 6.0000 15.9994
111 3 O 8 8.638422 4.447633 10.303986 6.0000 15.9994
112 3 O 8 4.396404 5.835606 3.489473 6.0000 15.9994
113 3 O 8 6.880841 7.223765 7.994626 6.0000 15.9994
114 3 O 8 4.379628 8.683384 12.610102 6.0000 15.9994
115 3 O 8 6.906418 7.462984 3.436895 6.0000 15.9994
116 3 O 8 6.872424 4.566997 7.987492 6.0000 15.9994
117 3 O 8 4.397030 6.030203 12.603015 6.0000 15.9994
118 3 O 8 6.693415 4.432217 3.436603 6.0000 15.9994
119 3 O 8 9.195953 5.883364 8.003191 6.0000 15.9994
120 3 O 8 6.704601 7.345911 12.608858 6.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 400
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 100
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 350.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -82 82 Points: 165
PW_GRID| Bounds 2 -82 82 Points: 165
PW_GRID| Bounds 3 -110 109 Points: 220
PW_GRID| Volume element (a.u.^3) 0.1358E-02 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 374343.8 374385 374220
PW_GRID| G-Rays 2268.8 2269 2268
PW_GRID| Real Space Points 374343.8 399300 363000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 116.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -64 63 Points: 128
PW_GRID| Volume element (a.u.^3) 0.6896E-02 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 73728.0 73824 73632
PW_GRID| G-Rays 768.0 769 767
PW_GRID| Real Space Points 73728.0 73728 73728
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 38.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -37 37 Points: 75
PW_GRID| Volume element (a.u.^3) 0.3720E-01 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13668.8 13878 13500
PW_GRID| G-Rays 253.1 257 250
PW_GRID| Real Space Points 13668.8 16200 12150
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 13.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -16 15 Points: 32
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -22 21 Points: 44
PW_GRID| Volume element (a.u.^3) 0.1806 Volume (a.u.^3) 8135.3399
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2816.0 2848 2784
PW_GRID| G-Rays 88.0 89 87
PW_GRID| Real Space Points 2816.0 2816 2816
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -82 82 Points: 165
RS_GRID| Bounds 2 -82 82 Points: 165
RS_GRID| Bounds 3 -110 109 Points: 220
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 30
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 30
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 101.2 102 101
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 115.0 115 115
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -64 63 Points: 128
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -37 37 Points: 75
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -16 15 Points: 32
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -22 21 Points: 44
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** CONJUGATE GRADIENTS ***
*******************************************************************************
Spin 1
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Spin 2
Number of electrons: 600
Number of occupied orbitals: 600
Number of molecular orbitals: 600
Number of orbital functions: 2184
Number of independent orbital functions: 2184
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:310 :: User requested to restart the ***
*** wavefunction from the file named: ex.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: Fe1
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105189
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797876
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822038E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -5.017538 -136.534148
1 beta 0 1.000 -4.773507 -129.893736
1 alpha 1 3.000 -3.672834 -99.942885
1 beta 1 3.000 -3.436120 -93.501573
1 alpha 2 5.000 -1.698560 -46.220156
1 beta 2 0.000 -1.482697 -40.346248
Total Electron Density at R=0: 0.000186
Guess for atomic kind: Fe2
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 13.00
Total number of electrons 23.00
Multiplicity sextet
Alpha Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 0.00
Beta Electrons
S [ 1.00 1.00] 1.00
P [ 3.00] 3.00
D 5.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.32898 -120.462607026569
2 1.13452 -120.915192105189
3 0.406481E-01 -120.968110722822
4 0.383526E-02 -120.968206108608
5 0.866181E-03 -120.968206751239
6 0.544260E-03 -120.968206779350
7 0.479174E-03 -120.968206787554
8 0.475860E-04 -120.968206797771
9 0.263915E-04 -120.968206797899
10 0.168592E-04 -120.968206797927
11 0.126928E-04 -120.968206797932
12 0.391819E-04 -120.968206797876
13 0.313410E-05 -120.968206797938
14 0.243257E-05 -120.968206797939
15 0.181078E-05 -120.968206797939
16 0.135704E-05 -120.968206797939
17 0.104108E-05 -120.968206797939
18 0.822038E-07 -120.968206797939
Energy components [Hartree] Total Energy :: -120.968206797939
Band Energy :: -39.610702733702
Kinetic Energy :: 64.293684714399
Potential Energy :: -185.261891512338
Virial (-V/T) :: 2.881494385262
Core Energy :: -194.265630409762
XC Energy :: -11.805990374361
Coulomb Energy :: 85.103413986184
Total Pseudopotential Energy :: -258.599297577731
Local Pseudopotential Energy :: -236.070389028956
Nonlocal Pseudopotential Energy :: -22.528908548775
Confinement :: 0.399824535704
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -4.773507 -129.893736
1 beta 0 1.000 -5.017538 -136.534148
1 alpha 1 3.000 -3.436120 -93.501573
1 beta 1 3.000 -3.672834 -99.942885
1 alpha 2 0.000 -1.482697 -40.346248
1 beta 2 5.000 -1.698560 -46.220156
Total Electron Density at R=0: 0.000186
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 8.00
Total number of electrons 10.00
Multiplicity singlet
Alpha Electrons
S [ 1.00] 1.00
P 3.00
Beta Electrons
S [ 1.00] 1.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.37174 -14.081661620061
2 4.06921 -12.684826158641
3 0.382429 -15.305937664796
4 0.108119 -15.317140310627
5 0.641131E-01 -15.317766788620
6 0.468021E-01 -15.317925502794
7 0.787987E-03 -15.318106532450
8 0.155539E-04 -15.318106584052
9 0.274236E-05 -15.318106584071
10 0.717653E-06 -15.318106584072
Energy components [Hartree] Total Energy :: -15.318106584072
Band Energy :: 3.949989618270
Kinetic Energy :: 12.164039709162
Potential Energy :: -27.482146293233
Virial (-V/T) :: 2.259294358644
Core Energy :: -31.877755408493
XC Energy :: -3.927796309774
Coulomb Energy :: 20.487445134196
Total Pseudopotential Energy :: -44.107948882120
Local Pseudopotential Energy :: -45.368452626969
Nonlocal Pseudopotential Energy :: 1.260503744849
Confinement :: 0.661537644654
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 0.116617 3.173305
1 beta 0 1.000 0.116617 3.173305
1 alpha 1 3.000 0.619459 16.856346
1 beta 1 3.000 0.619459 16.856346
Total Electron Density at R=0: 0.003866
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
600 600.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
600 600.000 1.000
CDFT EXTERNAL SCF WAVEFUNCTION OPTIMIZATION
---------------------------------- CDFT --------------------------------------
Optimizing a density constraint in an external SCF loop
Type of constraint: Hirshfeld
Number of constraints: 2
Using fragment densities: F
Calculating atomic CDFT charges
Optimization with Newton's method using backtracking line search
The Jacobian is restarted every 1 energy evaluation
or every 1 CDFT SCF iteration
Optimizer step size: 1.0000
Reusing OT preconditioner: F
Hirshfeld constraint settings
Shape function type: Gaussian
Type of Gaussian: Default
---------------------------------- CDFT --------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.50E+00 4.7 1.02368239 -7108.5106598974 -7.11E+03
2 Broy./Diag. 0.50E+00 6.0 3.36631303 -6888.4203642858 2.20E+02
3 Broy./Diag. 0.50E+00 6.0 3.37462792 -7137.8952101179 -2.49E+02
4 Broy./Diag. 0.50E+00 6.1 1.06734215 -7149.4325840480 -1.15E+01
5 Broy./Diag. 0.50E+00 6.1 1.01045448 -7127.1624690039 2.23E+01
6 Broy./Diag. 0.50E+00 6.1 0.98360590 -7119.7690155001 7.39E+00
7 Broy./Diag. 0.50E+00 6.2 0.32564506 -7101.7735523333 1.80E+01
8 Broy./Diag. 0.50E+00 6.2 0.07397748 -7090.0261743362 1.17E+01
9 Broy./Diag. 0.50E+00 6.2 0.04243385 -7085.7864045716 4.24E+00
10 Broy./Diag. 0.50E+00 6.3 0.02175914 -7083.5822191583 2.20E+00
11 Broy./Diag. 0.50E+00 6.3 0.01814860 -7082.0251730901 1.56E+00
12 Broy./Diag. 0.50E+00 6.3 0.01878912 -7080.9457268968 1.08E+00
13 Broy./Diag. 0.50E+00 6.3 0.01330842 -7082.7691512430 -1.82E+00
14 Broy./Diag. 0.50E+00 6.3 0.00907519 -7082.7187439622 5.04E-02
15 Broy./Diag. 0.50E+00 6.3 0.00318598 -7081.9813376858 7.37E-01
16 Broy./Diag. 0.50E+00 6.3 0.00160154 -7081.7380065032 2.43E-01
17 Broy./Diag. 0.50E+00 6.3 0.00171650 -7081.8855649594 -1.48E-01
18 Broy./Diag. 0.50E+00 6.3 0.00083892 -7081.9478316868 -6.23E-02
19 Broy./Diag. 0.50E+00 6.3 0.00041873 -7081.9586114927 -1.08E-02
20 Broy./Diag. 0.50E+00 6.3 0.00038298 -7081.9581433200 4.68E-04
21 Broy./Diag. 0.50E+00 6.3 0.00037787 -7081.9444093102 1.37E-02
22 Broy./Diag. 0.50E+00 6.3 0.00024029 -7081.9476252886 -3.22E-03
23 Broy./Diag. 0.50E+00 6.3 0.00012362 -7081.9449090741 2.72E-03
24 Broy./Diag. 0.50E+00 6.3 0.00012051 -7081.9470821836 -2.17E-03
25 Broy./Diag. 0.50E+00 6.3 0.00006015 -7081.9486749765 -1.59E-03
26 Broy./Diag. 0.50E+00 6.3 0.00006773 -7081.9464596204 2.22E-03
27 Broy./Diag. 0.50E+00 6.3 0.00004345 -7081.9455758683 8.84E-04
28 Broy./Diag. 0.50E+00 6.3 0.00004574 -7081.9478704925 -2.29E-03
29 Broy./Diag. 0.50E+00 6.3 0.00002538 -7081.9471289015 7.42E-04
30 Broy./Diag. 0.50E+00 6.3 0.00002133 -7081.9466254291 5.03E-04
31 Broy./Diag. 0.50E+00 6.3 0.00002053 -7081.9460907711 5.35E-04
32 Broy./Diag. 0.50E+00 6.3 0.00001062 -7081.9458355443 2.55E-04
33 Broy./Diag. 0.50E+00 6.3 0.00000943 -7081.9457999165 3.56E-05
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1199.9214987419 0.0785012581
Core density on regular grids: 1199.9978053686 -0.0021946314
Total charge density on r-space grids: 0.0763066267
Total charge density g-space grids: 0.0763066267
Overlap energy of the core charge distribution: 0.00000000000017
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.50164374502947
Hartree energy: 2880.38172871057350
Exchange-correlation energy: -892.00608791166337
DFT+U energy: 3.89938444253353
Total energy: -7081.94579991648880
outer SCF iter = 1 RMS gradient = 0.94E-05 energy = -7081.9457999165
outer SCF loop converged in 1 iterations or 33 steps
CDFT SCF iter = 1 RMS gradient = 0.34E+00 energy = -7081.9457999165
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : -3.684000000000
Current value of constraint : -4.019014895929
Deviation from target : -3.350E-01
Strength of constraint : 0.000000000000
Atomic group : 2
Type of constraint : Magnetization density constraint
Target value of constraint : -3.689000000000
Current value of constraint : -4.018498408979
Deviation from target : -3.295E-01
Strength of constraint : 0.000000000000
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.3 0.00002296 -7081.9291929303 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.04557461 -7081.8557242200 7.35E-02
3 Broy./Diag. 0.50E+00 6.3 0.01985827 -7081.1143568524 7.41E-01
4 Broy./Diag. 0.50E+00 6.3 0.01122829 -7080.9601966737 1.54E-01
5 Broy./Diag. 0.50E+00 6.3 0.00635954 -7080.8630310226 9.72E-02
6 Broy./Diag. 0.50E+00 6.3 0.00572664 -7080.8207874418 4.22E-02
7 Broy./Diag. 0.50E+00 6.3 0.00116856 -7080.7804133857 4.04E-02
8 Broy./Diag. 0.50E+00 6.3 0.00070965 -7080.7480233975 3.24E-02
9 Broy./Diag. 0.50E+00 6.3 0.00050828 -7080.7108341864 3.72E-02
10 Broy./Diag. 0.50E+00 6.3 0.00302002 -7080.7547413559 -4.39E-02
11 Broy./Diag. 0.50E+00 6.3 0.00445700 -7080.8307374490 -7.60E-02
12 Broy./Diag. 0.50E+00 6.3 0.00981281 -7080.8957550934 -6.50E-02
13 Broy./Diag. 0.50E+00 6.3 0.01409499 -7081.0062994864 -1.11E-01
14 Broy./Diag. 0.50E+00 6.3 0.03647064 -7080.8832769548 1.23E-01
15 Broy./Diag. 0.50E+00 6.3 0.05313936 -7080.8013351864 8.19E-02
16 Broy./Diag. 0.50E+00 6.3 0.02776538 -7081.3148802633 -5.14E-01
17 Broy./Diag. 0.50E+00 6.3 0.01303687 -7081.8886904683 -5.74E-01
18 Broy./Diag. 0.50E+00 6.3 0.00916956 -7082.2040328819 -3.15E-01
19 Broy./Diag. 0.50E+00 6.3 0.00947174 -7082.0648856709 1.39E-01
20 Broy./Diag. 0.50E+00 6.3 0.00496481 -7081.9919737746 7.29E-02
21 Broy./Diag. 0.50E+00 6.3 0.00112876 -7082.0149689439 -2.30E-02
22 Broy./Diag. 0.50E+00 6.3 0.00070421 -7081.9702573553 4.47E-02
23 Broy./Diag. 0.50E+00 6.3 0.00144312 -7081.9759548095 -5.70E-03
24 Broy./Diag. 0.50E+00 6.3 0.00190602 -7081.9929875769 -1.70E-02
25 Broy./Diag. 0.50E+00 6.3 0.00145413 -7082.1130500373 -1.20E-01
26 Broy./Diag. 0.50E+00 6.3 0.00298259 -7082.0688437582 4.42E-02
27 Broy./Diag. 0.50E+00 6.3 0.00187415 -7081.8857608618 1.83E-01
28 Broy./Diag. 0.50E+00 6.3 0.00159372 -7081.8520209534 3.37E-02
29 Broy./Diag. 0.50E+00 6.3 0.00032871 -7081.9085672317 -5.65E-02
30 Broy./Diag. 0.50E+00 6.3 0.00036373 -7081.8933449985 1.52E-02
31 Broy./Diag. 0.50E+00 6.3 0.00038311 -7081.8703507506 2.30E-02
32 Broy./Diag. 0.50E+00 6.3 0.00217820 -7081.8179391285 5.24E-02
33 Broy./Diag. 0.50E+00 6.3 0.00041862 -7081.7281090296 8.98E-02
34 Broy./Diag. 0.50E+00 6.3 0.00063246 -7081.7420103557 -1.39E-02
35 Broy./Diag. 0.50E+00 6.3 0.00062423 -7081.6943633646 4.76E-02
36 Broy./Diag. 0.50E+00 6.3 0.00234269 -7081.6609117184 3.35E-02
37 Broy./Diag. 0.50E+00 6.3 0.00127139 -7081.6786399437 -1.77E-02
38 Broy./Diag. 0.50E+00 6.3 0.00041946 -7081.6773331210 1.31E-03
39 Broy./Diag. 0.50E+00 6.3 0.00324812 -7081.6994713611 -2.21E-02
40 Broy./Diag. 0.50E+00 6.3 0.00161790 -7081.8069642442 -1.07E-01
41 Broy./Diag. 0.50E+00 6.3 0.00214453 -7081.7429454361 6.40E-02
42 Broy./Diag. 0.50E+00 6.3 0.00070864 -7081.8488742137 -1.06E-01
43 Broy./Diag. 0.50E+00 6.3 0.00081915 -7081.8830869578 -3.42E-02
44 Broy./Diag. 0.50E+00 6.3 0.00039891 -7081.9075387662 -2.45E-02
45 Broy./Diag. 0.50E+00 6.3 0.00025335 -7081.9025791003 4.96E-03
46 Broy./Diag. 0.50E+00 6.3 0.00014947 -7081.9099170542 -7.34E-03
47 Broy./Diag. 0.50E+00 6.3 0.00009494 -7081.9165136577 -6.60E-03
48 Broy./Diag. 0.50E+00 6.3 0.00145209 -7081.9476658866 -3.12E-02
49 Broy./Diag. 0.50E+00 6.3 0.00129923 -7082.0331674965 -8.55E-02
50 Broy./Diag. 0.50E+00 6.3 0.00076486 -7082.0891063770 -5.59E-02
51 Broy./Diag. 0.50E+00 6.3 0.00050921 -7082.0926282701 -3.52E-03
52 Broy./Diag. 0.50E+00 6.3 0.00040588 -7082.0736795192 1.89E-02
53 Broy./Diag. 0.50E+00 6.3 0.00017711 -7082.0637170202 9.96E-03
54 Broy./Diag. 0.50E+00 6.3 0.00020788 -7082.0653634560 -1.65E-03
55 Broy./Diag. 0.50E+00 6.3 0.00010871 -7082.0667395178 -1.38E-03
56 Broy./Diag. 0.50E+00 6.3 0.00014487 -7082.0631891235 3.55E-03
57 Broy./Diag. 0.50E+00 6.3 0.00033989 -7082.0629455007 2.44E-04
58 Broy./Diag. 0.50E+00 6.3 0.00039759 -7082.0486768267 1.43E-02
59 Broy./Diag. 0.50E+00 6.3 0.00101475 -7082.0336066852 1.51E-02
60 Broy./Diag. 0.50E+00 6.3 0.00115983 -7082.0071537083 2.65E-02
61 Broy./Diag. 0.50E+00 6.3 0.00078199 -7082.0276984425 -2.05E-02
62 Broy./Diag. 0.50E+00 6.3 0.00035749 -7082.0489404703 -2.12E-02
63 Broy./Diag. 0.50E+00 6.3 0.00028062 -7082.0395979920 9.34E-03
64 Broy./Diag. 0.50E+00 6.3 0.00119480 -7082.0130471142 2.66E-02
65 Broy./Diag. 0.50E+00 6.3 0.00035278 -7081.9493100765 6.37E-02
66 Broy./Diag. 0.50E+00 6.3 0.00019343 -7081.9467555749 2.55E-03
67 Broy./Diag. 0.50E+00 6.3 0.00020794 -7081.9458856807 8.70E-04
68 Broy./Diag. 0.50E+00 6.3 0.00054997 -7081.9496342719 -3.75E-03
69 Broy./Diag. 0.50E+00 6.3 0.00069533 -7081.9366686172 1.30E-02
70 Broy./Diag. 0.50E+00 6.3 0.00037069 -7081.9319804008 4.69E-03
71 Broy./Diag. 0.50E+00 6.3 0.00021679 -7081.9249196769 7.06E-03
72 Broy./Diag. 0.50E+00 6.3 0.00024177 -7081.9175891141 7.33E-03
73 Broy./Diag. 0.50E+00 6.3 0.00062360 -7081.9001742343 1.74E-02
74 Broy./Diag. 0.50E+00 6.3 0.00063031 -7081.8737495226 2.64E-02
75 Broy./Diag. 0.50E+00 6.3 0.00068065 -7081.8416284874 3.21E-02
76 Broy./Diag. 0.50E+00 6.3 0.00036848 -7081.8211421046 2.05E-02
77 Broy./Diag. 0.50E+00 6.3 0.00025799 -7081.8158982011 5.24E-03
78 Broy./Diag. 0.50E+00 6.3 0.00009313 -7081.8119187745 3.98E-03
79 Broy./Diag. 0.50E+00 6.3 0.00010729 -7081.8102433128 1.68E-03
80 Broy./Diag. 0.50E+00 6.3 0.00007854 -7081.8084828935 1.76E-03
81 Broy./Diag. 0.50E+00 6.3 0.00054974 -7081.8150822016 -6.60E-03
82 Broy./Diag. 0.50E+00 6.3 0.00029660 -7081.8408165034 -2.57E-02
83 Broy./Diag. 0.50E+00 6.3 0.00061639 -7081.8370071272 3.81E-03
84 Broy./Diag. 0.50E+00 6.3 0.00083624 -7081.8505522885 -1.35E-02
85 Broy./Diag. 0.50E+00 6.3 0.00080844 -7081.8814763163 -3.09E-02
86 Broy./Diag. 0.50E+00 6.3 0.00232942 -7081.8932100066 -1.17E-02
87 Broy./Diag. 0.50E+00 6.3 0.00062607 -7081.9806877386 -8.75E-02
88 Broy./Diag. 0.50E+00 6.3 0.00045259 -7081.9190484323 6.16E-02
89 Broy./Diag. 0.50E+00 6.3 0.00018546 -7081.9103372073 8.71E-03
90 Broy./Diag. 0.50E+00 6.3 0.00009967 -7081.9150480728 -4.71E-03
91 Broy./Diag. 0.50E+00 6.3 0.00015649 -7081.9235908326 -8.54E-03
92 Broy./Diag. 0.50E+00 6.3 0.00008185 -7081.9280904719 -4.50E-03
93 Broy./Diag. 0.50E+00 6.3 0.00038297 -7081.9345182439 -6.43E-03
94 Broy./Diag. 0.50E+00 6.3 0.00076627 -7081.9565037230 -2.20E-02
95 Broy./Diag. 0.50E+00 6.3 0.00028717 -7081.9753461203 -1.88E-02
96 Broy./Diag. 0.50E+00 6.3 0.00019586 -7081.9680615172 7.28E-03
97 Broy./Diag. 0.50E+00 6.3 0.00042974 -7081.9704643177 -2.40E-03
98 Broy./Diag. 0.50E+00 6.3 0.00040845 -7081.9811116207 -1.06E-02
99 Broy./Diag. 0.50E+00 6.3 0.00031175 -7082.0030343324 -2.19E-02
100 Broy./Diag. 0.50E+00 6.3 0.00019196 -7082.0100191766 -6.98E-03
101 Broy./Diag. 0.50E+00 6.3 0.00023358 -7082.0175415391 -7.52E-03
102 Broy./Diag. 0.50E+00 6.3 0.00018978 -7082.0260203516 -8.48E-03
103 Broy./Diag. 0.50E+00 6.3 0.00016482 -7082.0280457620 -2.03E-03
104 Broy./Diag. 0.50E+00 6.3 0.00013734 -7082.0236180104 4.43E-03
105 Broy./Diag. 0.50E+00 6.3 0.00011399 -7082.0194321558 4.19E-03
106 Broy./Diag. 0.50E+00 6.3 0.00013595 -7082.0161076751 3.32E-03
107 Broy./Diag. 0.50E+00 6.3 0.00043629 -7082.0074126328 8.70E-03
108 Broy./Diag. 0.50E+00 6.3 0.00015909 -7081.9904310077 1.70E-02
109 Broy./Diag. 0.50E+00 6.3 0.00130165 -7081.9825027555 7.93E-03
110 Broy./Diag. 0.50E+00 6.3 0.00139738 -7081.9420042995 4.05E-02
111 Broy./Diag. 0.50E+00 6.3 0.00042719 -7081.9132313997 2.88E-02
112 Broy./Diag. 0.50E+00 6.3 0.00016959 -7081.9317782838 -1.85E-02
113 Broy./Diag. 0.50E+00 6.3 0.00012818 -7081.9391059618 -7.33E-03
114 Broy./Diag. 0.50E+00 6.3 0.00007359 -7081.9391327216 -2.68E-05
115 Broy./Diag. 0.50E+00 6.3 0.00011005 -7081.9389388521 1.94E-04
116 Broy./Diag. 0.50E+00 6.3 0.00022304 -7081.9376329239 1.31E-03
117 Broy./Diag. 0.50E+00 6.3 0.00013694 -7081.9356973604 1.94E-03
118 Broy./Diag. 0.50E+00 6.3 0.00014068 -7081.9334523244 2.25E-03
119 Broy./Diag. 0.50E+00 6.3 0.00012103 -7081.9317403776 1.71E-03
120 Broy./Diag. 0.50E+00 6.3 0.00011762 -7081.9322542070 -5.14E-04
121 Broy./Diag. 0.50E+00 6.3 0.00028679 -7081.9291527464 3.10E-03
122 Broy./Diag. 0.50E+00 6.3 0.00043393 -7081.9160710331 1.31E-02
123 Broy./Diag. 0.50E+00 6.3 0.00037652 -7081.8945357794 2.15E-02
124 Broy./Diag. 0.50E+00 6.3 0.00022063 -7081.8799641734 1.46E-02
125 Broy./Diag. 0.50E+00 6.3 0.00010467 -7081.8715650463 8.40E-03
126 Broy./Diag. 0.50E+00 6.3 0.00009803 -7081.8685557114 3.01E-03
127 Broy./Diag. 0.50E+00 6.3 0.00019785 -7081.8652562515 3.30E-03
128 Broy./Diag. 0.50E+00 6.3 0.00007664 -7081.8672528890 -2.00E-03
129 Broy./Diag. 0.50E+00 6.3 0.00018442 -7081.8664196985 8.33E-04
130 Broy./Diag. 0.50E+00 6.3 0.00007995 -7081.8706528735 -4.23E-03
131 Broy./Diag. 0.50E+00 6.3 0.00012783 -7081.8669872594 3.67E-03
132 Broy./Diag. 0.50E+00 6.3 0.00045714 -7081.8684777356 -1.49E-03
133 Broy./Diag. 0.50E+00 6.3 0.00061132 -7081.8961643561 -2.77E-02
134 Broy./Diag. 0.50E+00 6.3 0.00077783 -7081.9047402001 -8.58E-03
135 Broy./Diag. 0.50E+00 6.3 0.00110381 -7081.8936396864 1.11E-02
136 Broy./Diag. 0.50E+00 6.3 0.00036414 -7081.9238143699 -3.02E-02
137 Broy./Diag. 0.50E+00 6.3 0.00032569 -7081.9250716381 -1.26E-03
138 Broy./Diag. 0.50E+00 6.3 0.00005359 -7081.9217251502 3.35E-03
139 Broy./Diag. 0.50E+00 6.3 0.00005203 -7081.9213293983 3.96E-04
140 Broy./Diag. 0.50E+00 6.3 0.00008887 -7081.9215094368 -1.80E-04
141 Broy./Diag. 0.50E+00 6.3 0.00009501 -7081.9194739787 2.04E-03
142 Broy./Diag. 0.50E+00 6.3 0.00014878 -7081.9176363024 1.84E-03
143 Broy./Diag. 0.50E+00 6.3 0.00015600 -7081.9150110405 2.63E-03
144 Broy./Diag. 0.50E+00 6.3 0.00016000 -7081.9123336535 2.68E-03
145 Broy./Diag. 0.50E+00 6.3 0.00004803 -7081.9117310493 6.03E-04
146 Broy./Diag. 0.50E+00 6.3 0.00031390 -7081.9159093915 -4.18E-03
147 Broy./Diag. 0.50E+00 6.3 0.00041073 -7081.9284256471 -1.25E-02
148 Broy./Diag. 0.50E+00 6.3 0.00041184 -7081.9453600999 -1.69E-02
149 Broy./Diag. 0.50E+00 6.3 0.00025608 -7081.9615736929 -1.62E-02
150 Broy./Diag. 0.50E+00 6.3 0.00019633 -7081.9699334275 -8.36E-03
151 Broy./Diag. 0.50E+00 6.3 0.00011646 -7081.9782690416 -8.34E-03
152 Broy./Diag. 0.50E+00 6.3 0.00009179 -7081.9813119057 -3.04E-03
153 Broy./Diag. 0.50E+00 6.3 0.00003808 -7081.9842553895 -2.94E-03
154 Broy./Diag. 0.50E+00 6.3 0.00007809 -7081.9856825628 -1.43E-03
155 Broy./Diag. 0.50E+00 6.3 0.00009098 -7081.9881168581 -2.43E-03
156 Broy./Diag. 0.50E+00 6.3 0.00015480 -7081.9875213834 5.95E-04
157 Broy./Diag. 0.50E+00 6.3 0.00012980 -7081.9863392926 1.18E-03
158 Broy./Diag. 0.50E+00 6.3 0.00003037 -7081.9851404711 1.20E-03
159 Broy./Diag. 0.50E+00 6.3 0.00046068 -7081.9758628564 9.28E-03
160 Broy./Diag. 0.50E+00 6.3 0.00051115 -7081.9425691289 3.33E-02
161 Broy./Diag. 0.50E+00 6.3 0.00075463 -7081.9507257099 -8.16E-03
162 Broy./Diag. 0.50E+00 6.3 0.00061518 -7081.9399669837 1.08E-02
163 Broy./Diag. 0.50E+00 6.3 0.00042805 -7081.9388395264 1.13E-03
164 Broy./Diag. 0.50E+00 6.3 0.00010533 -7081.9312314026 7.61E-03
165 Broy./Diag. 0.50E+00 6.3 0.00008742 -7081.9356215434 -4.39E-03
166 Broy./Diag. 0.50E+00 6.3 0.00024523 -7081.9366794093 -1.06E-03
167 Broy./Diag. 0.50E+00 6.3 0.00003310 -7081.9330059816 3.67E-03
168 Broy./Diag. 0.50E+00 6.3 0.00059935 -7081.9284301515 4.58E-03
169 Broy./Diag. 0.50E+00 6.3 0.00016033 -7081.9167987085 1.16E-02
170 Broy./Diag. 0.50E+00 6.3 0.00015586 -7081.9107988791 6.00E-03
171 Broy./Diag. 0.50E+00 6.3 0.00012322 -7081.9051324520 5.67E-03
172 Broy./Diag. 0.50E+00 6.3 0.00015186 -7081.9020060367 3.13E-03
173 Broy./Diag. 0.50E+00 6.3 0.00014436 -7081.9022529344 -2.47E-04
174 Broy./Diag. 0.50E+00 6.3 0.00034396 -7081.8980529436 4.20E-03
175 Broy./Diag. 0.50E+00 6.3 0.00045629 -7081.8939581204 4.09E-03
176 Broy./Diag. 0.50E+00 6.3 0.00022274 -7081.8899313717 4.03E-03
177 Broy./Diag. 0.50E+00 6.3 0.00017465 -7081.8886622087 1.27E-03
178 Broy./Diag. 0.50E+00 6.3 0.00011632 -7081.8881279635 5.34E-04
179 Broy./Diag. 0.50E+00 6.3 0.00010013 -7081.8886337136 -5.06E-04
180 Broy./Diag. 0.50E+00 6.3 0.00030322 -7081.8861253312 2.51E-03
181 Broy./Diag. 0.50E+00 6.3 0.00088554 -7081.8836836622 2.44E-03
182 Broy./Diag. 0.50E+00 6.3 0.00072896 -7081.8754921342 8.19E-03
183 Broy./Diag. 0.50E+00 6.3 0.00045482 -7081.9166554206 -4.12E-02
184 Broy./Diag. 0.50E+00 6.3 0.00074743 -7081.9125165149 4.14E-03
185 Broy./Diag. 0.50E+00 6.3 0.00048438 -7081.9219091448 -9.39E-03
186 Broy./Diag. 0.50E+00 6.3 0.00016258 -7081.9246767934 -2.77E-03
187 Broy./Diag. 0.50E+00 6.3 0.00006893 -7081.9250660920 -3.89E-04
188 Broy./Diag. 0.50E+00 6.3 0.00005585 -7081.9252904386 -2.24E-04
189 Broy./Diag. 0.50E+00 6.3 0.00010841 -7081.9256284830 -3.38E-04
190 Broy./Diag. 0.50E+00 6.3 0.00018534 -7081.9298428933 -4.21E-03
191 Broy./Diag. 0.50E+00 6.3 0.00044173 -7081.9391673922 -9.32E-03
192 Broy./Diag. 0.50E+00 6.3 0.00023042 -7081.9528969180 -1.37E-02
193 Broy./Diag. 0.50E+00 6.3 0.00012410 -7081.9587322522 -5.84E-03
194 Broy./Diag. 0.50E+00 6.3 0.00025173 -7081.9636407659 -4.91E-03
195 Broy./Diag. 0.50E+00 6.3 0.00011532 -7081.9683242562 -4.68E-03
196 Broy./Diag. 0.50E+00 6.3 0.00049868 -7081.9635351072 4.79E-03
197 Broy./Diag. 0.50E+00 6.3 0.00012790 -7081.9575010604 6.03E-03
198 Broy./Diag. 0.50E+00 6.3 0.00023067 -7081.9597828697 -2.28E-03
199 Broy./Diag. 0.50E+00 6.3 0.00013674 -7081.9607250221 -9.42E-04
200 Broy./Diag. 0.50E+00 6.3 0.00021908 -7081.9626022218 -1.88E-03
201 Broy./Diag. 0.50E+00 6.3 0.00003673 -7081.9634238306 -8.22E-04
202 Broy./Diag. 0.50E+00 6.3 0.00008102 -7081.9658165982 -2.39E-03
203 Broy./Diag. 0.50E+00 6.3 0.00006599 -7081.9698001576 -3.98E-03
204 Broy./Diag. 0.50E+00 6.3 0.00005426 -7081.9710413462 -1.24E-03
205 Broy./Diag. 0.50E+00 6.3 0.00060151 -7081.9705269819 5.14E-04
206 Broy./Diag. 0.50E+00 6.3 0.00039599 -7081.9592098961 1.13E-02
207 Broy./Diag. 0.50E+00 6.3 0.00024110 -7081.9425808978 1.66E-02
208 Broy./Diag. 0.50E+00 6.3 0.00045812 -7081.9394486092 3.13E-03
209 Broy./Diag. 0.50E+00 6.3 0.00029374 -7081.9321015489 7.35E-03
210 Broy./Diag. 0.50E+00 6.3 0.00008043 -7081.9321801733 -7.86E-05
211 Broy./Diag. 0.50E+00 6.3 0.00010781 -7081.9322380040 -5.78E-05
212 Broy./Diag. 0.50E+00 6.3 0.00015049 -7081.9323405993 -1.03E-04
213 Broy./Diag. 0.50E+00 6.3 0.00006096 -7081.9317735394 5.67E-04
214 Broy./Diag. 0.50E+00 6.3 0.00008041 -7081.9316233898 1.50E-04
215 Broy./Diag. 0.50E+00 6.3 0.00016467 -7081.9249782766 6.65E-03
216 Broy./Diag. 0.50E+00 6.3 0.00010775 -7081.9173990580 7.58E-03
217 Broy./Diag. 0.50E+00 6.3 0.00018174 -7081.9121333382 5.27E-03
218 Broy./Diag. 0.50E+00 6.3 0.00006252 -7081.9077004942 4.43E-03
219 Broy./Diag. 0.50E+00 6.3 0.00011567 -7081.9086514993 -9.51E-04
220 Broy./Diag. 0.50E+00 6.3 0.00001970 -7081.9043619743 4.29E-03
221 Broy./Diag. 0.50E+00 6.3 0.00004336 -7081.9043299545 3.20E-05
222 Broy./Diag. 0.50E+00 6.3 0.00003762 -7081.9028412472 1.49E-03
223 Broy./Diag. 0.50E+00 6.3 0.00002926 -7081.9024615245 3.80E-04
224 Broy./Diag. 0.50E+00 6.3 0.00008797 -7081.9000775495 2.38E-03
225 Broy./Diag. 0.50E+00 6.3 0.00005537 -7081.8968211759 3.26E-03
226 Broy./Diag. 0.50E+00 6.3 0.00012734 -7081.8947580875 2.06E-03
227 Broy./Diag. 0.50E+00 6.3 0.00013673 -7081.8931006870 1.66E-03
228 Broy./Diag. 0.50E+00 6.3 0.00051157 -7081.9079287812 -1.48E-02
229 Broy./Diag. 0.50E+00 6.3 0.00030256 -7081.9238973848 -1.60E-02
230 Broy./Diag. 0.50E+00 6.3 0.00040728 -7081.9219465409 1.95E-03
231 Broy./Diag. 0.50E+00 6.3 0.00011910 -7081.9289704826 -7.02E-03
232 Broy./Diag. 0.50E+00 6.3 0.00007683 -7081.9275844263 1.39E-03
233 Broy./Diag. 0.50E+00 6.3 0.00004551 -7081.9259026696 1.68E-03
234 Broy./Diag. 0.50E+00 6.3 0.00005465 -7081.9231959529 2.71E-03
235 Broy./Diag. 0.50E+00 6.3 0.00009391 -7081.9239007593 -7.05E-04
236 Broy./Diag. 0.50E+00 6.3 0.00008833 -7081.9299019147 -6.00E-03
237 Broy./Diag. 0.50E+00 6.3 0.00017330 -7081.9367302967 -6.83E-03
238 Broy./Diag. 0.50E+00 6.3 0.00003940 -7081.9446205670 -7.89E-03
239 Broy./Diag. 0.50E+00 6.3 0.00001554 -7081.9454556929 -8.35E-04
240 Broy./Diag. 0.50E+00 6.3 0.00003784 -7081.9460604996 -6.05E-04
241 Broy./Diag. 0.50E+00 6.3 0.00002655 -7081.9473132372 -1.25E-03
242 Broy./Diag. 0.50E+00 6.3 0.00001421 -7081.9473605670 -4.73E-05
243 Broy./Diag. 0.50E+00 6.3 0.00001004 -7081.9479123477 -5.52E-04
244 Broy./Diag. 0.50E+00 6.3 0.00002371 -7081.9487625645 -8.50E-04
245 Broy./Diag. 0.50E+00 6.3 0.00001935 -7081.9508613171 -2.10E-03
246 Broy./Diag. 0.50E+00 6.3 0.00007291 -7081.9507393018 1.22E-04
247 Broy./Diag. 0.50E+00 6.3 0.00005550 -7081.9475753787 3.16E-03
248 Broy./Diag. 0.50E+00 6.3 0.00006085 -7081.9443575026 3.22E-03
249 Broy./Diag. 0.50E+00 6.3 0.00006506 -7081.9401567083 4.20E-03
250 Broy./Diag. 0.50E+00 6.3 0.00001154 -7081.9356946491 4.46E-03
251 Broy./Diag. 0.50E+00 6.3 0.00010446 -7081.9373131896 -1.62E-03
252 Broy./Diag. 0.50E+00 6.3 0.00007000 -7081.9392084314 -1.90E-03
253 Broy./Diag. 0.50E+00 6.3 0.00005370 -7081.9357416919 3.47E-03
254 Broy./Diag. 0.50E+00 6.3 0.00001790 -7081.9320069616 3.73E-03
255 Broy./Diag. 0.50E+00 6.3 0.00003662 -7081.9322387259 -2.32E-04
256 Broy./Diag. 0.50E+00 6.3 0.00004442 -7081.9300620913 2.18E-03
257 Broy./Diag. 0.50E+00 6.3 0.00000882 -7081.9289537537 1.11E-03
*** SCF run converged in 257 steps ***
Electronic density on regular grids: -1199.9214747034 0.0785252966
Core density on regular grids: 1199.9978053686 -0.0021946314
Total charge density on r-space grids: 0.0763306653
Total charge density g-space grids: 0.0763306653
Overlap energy of the core charge distribution: 0.00000000000017
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.62433093402979
Hartree energy: 2880.21856805733523
Exchange-correlation energy: -891.97209644887539
DFT+U energy: 3.92724554047921
Total energy: -7081.92895375372609
outer SCF iter = 1 RMS gradient = 0.88E-05 energy = -7081.9289537537
outer SCF loop converged in 1 iterations or 257 steps
CDFT SCF iter = 2 RMS gradient = 0.42E-01 energy = -7081.9289537537
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : -3.684000000000
Current value of constraint : -3.641724369215
Deviation from target : 4.228E-02
Strength of constraint : -0.055560343565
Atomic group : 2
Type of constraint : Magnetization density constraint
Target value of constraint : -3.689000000000
Current value of constraint : -3.649005308268
Deviation from target : 3.999E-02
Strength of constraint : -0.054609376101
------------------------------------------------------------------------
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.50E+00 4.2 0.00018433 -7081.9289768390 -7.08E+03
2 Broy./Diag. 0.50E+00 6.3 0.00014593 -7081.9313094763 -2.33E-03
3 Broy./Diag. 0.50E+00 6.3 0.00003004 -7081.9286085894 2.70E-03
4 Broy./Diag. 0.50E+00 6.3 0.00000667 -7081.9282335063 3.75E-04
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1199.9214769875 0.0785230125
Core density on regular grids: 1199.9978053686 -0.0021946314
Total charge density on r-space grids: 0.0763283811
Total charge density g-space grids: 0.0763283811
Overlap energy of the core charge distribution: 0.00000000000017
Self energy of the core charge distribution: -12618.72246890296083
Core Hamiltonian energy: 3544.61309338293404
Hartree energy: 2880.23233149641692
Exchange-correlation energy: -891.97491657885644
DFT+U energy: 3.92361260429591
Total energy: -7081.92823350633535
outer SCF iter = 1 RMS gradient = 0.67E-05 energy = -7081.9282335063
outer SCF loop converged in 1 iterations or 4 steps
CDFT SCF iter = 3 RMS gradient = 0.12E-02 energy = -7081.9282335063
CDFT SCF loop converged in 3 iterations or 547 steps
------------------- Hirshfeld constraint information -------------------
Atomic group : 1
Type of constraint : Magnetization density constraint
Target value of constraint : -3.684000000000
Current value of constraint : -3.685079024111
Deviation from target : -1.079E-03
Strength of constraint : -0.050035285556
Atomic group : 2
Type of constraint : Magnetization density constraint
Target value of constraint : -3.689000000000
Current value of constraint : -3.690227159865
Deviation from target : -1.227E-03
Strength of constraint : -0.049302912937
------------------------------------------------------------------------
Integrated absolute spin density : 203.3018923884
Ideal and single determinant S**2 : 0.000000 112.081268
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Fe 1 16.000 10.438 6.342 4.096 -0.779
2 Fe 1 16.000 10.437 6.346 4.092 -0.783
3 Fe 1 16.000 10.428 6.351 4.077 -0.780
4 Fe 2 16.000 6.337 10.435 -4.099 -0.772
5 Fe 2 16.000 6.344 10.439 -4.095 -0.782
6 Fe 2 16.000 6.346 10.439 -4.092 -0.785
7 Fe 1 16.000 10.431 6.346 4.085 -0.777
8 Fe 1 16.000 10.446 6.350 4.096 -0.796
9 Fe 1 16.000 10.428 6.356 4.072 -0.784
10 Fe 2 16.000 6.341 10.436 -4.096 -0.777
11 Fe 2 16.000 6.350 10.442 -4.092 -0.792
12 Fe 2 16.000 6.344 10.432 -4.088 -0.776
13 O 3 6.000 2.733 2.741 -0.008 0.527
14 O 3 6.000 2.736 2.742 -0.006 0.522
15 O 3 6.000 2.739 2.741 -0.002 0.520
16 O 3 6.000 2.732 2.744 -0.012 0.525
17 O 3 6.000 2.736 2.744 -0.008 0.520
18 O 3 6.000 2.739 2.738 0.001 0.524
19 O 3 6.000 2.741 2.737 0.005 0.522
20 O 3 6.000 2.739 2.740 -0.001 0.522
21 O 3 6.000 2.743 2.734 0.009 0.523
22 O 3 6.000 2.737 2.737 -0.000 0.525
23 O 3 6.000 2.738 2.732 0.006 0.529
24 O 3 6.000 2.738 2.740 -0.002 0.521
25 O 3 6.000 2.743 2.739 0.004 0.517
26 O 3 6.000 2.739 2.734 0.006 0.527
27 O 3 6.000 2.741 2.740 0.001 0.520
28 O 3 6.000 2.739 2.738 0.001 0.524
29 O 3 6.000 2.739 2.737 0.002 0.523
30 O 3 6.000 2.698 2.761 -0.063 0.542
31 Fe 1 16.000 10.437 6.341 4.096 -0.777
32 Fe 1 16.000 10.433 6.349 4.084 -0.782
33 Fe 1 16.000 10.433 6.353 4.080 -0.785
34 Fe 2 16.000 6.348 10.439 -4.091 -0.787
35 Fe 2 16.000 6.342 10.436 -4.094 -0.778
36 Fe 2 16.000 6.343 10.433 -4.091 -0.776
37 Fe 1 16.000 10.432 6.347 4.085 -0.779
38 Fe 1 16.000 10.443 6.347 4.096 -0.790
39 Fe 1 16.000 10.426 6.336 4.090 -0.762
40 Fe 2 16.000 6.343 10.435 -4.092 -0.778
41 Fe 2 16.000 6.341 10.438 -4.098 -0.779
42 Fe 2 16.000 6.523 10.247 -3.724 -0.770
43 O 3 6.000 2.735 2.738 -0.003 0.526
44 O 3 6.000 2.733 2.744 -0.011 0.523
45 O 3 6.000 2.644 2.768 -0.124 0.587
46 O 3 6.000 2.738 2.740 -0.002 0.523
47 O 3 6.000 2.743 2.739 0.005 0.518
48 O 3 6.000 2.720 2.749 -0.029 0.531
49 O 3 6.000 2.746 2.734 0.012 0.520
50 O 3 6.000 2.737 2.743 -0.006 0.520
51 O 3 6.000 2.749 2.737 0.013 0.514
52 O 3 6.000 2.741 2.745 -0.004 0.514
53 O 3 6.000 2.736 2.742 -0.006 0.522
54 O 3 6.000 2.644 2.771 -0.127 0.585
55 O 3 6.000 2.745 2.739 0.006 0.516
56 O 3 6.000 2.739 2.734 0.004 0.527
57 O 3 6.000 2.706 2.755 -0.049 0.540
58 O 3 6.000 2.761 2.752 0.010 0.487
59 O 3 6.000 2.742 2.742 0.000 0.516
60 O 3 6.000 2.715 2.752 -0.037 0.533
61 Fe 1 16.000 10.437 6.342 4.095 -0.780
62 Fe 1 16.000 10.433 6.350 4.084 -0.783
63 Fe 1 16.000 10.425 6.335 4.090 -0.760
64 Fe 2 16.000 6.349 10.443 -4.094 -0.792
65 Fe 2 16.000 6.342 10.436 -4.095 -0.778
66 Fe 2 16.000 6.342 10.430 -4.087 -0.772
67 Fe 1 16.000 10.441 6.350 4.091 -0.790
68 Fe 1 16.000 10.436 6.341 4.095 -0.776
69 Fe 1 16.000 10.435 6.354 4.081 -0.790
70 Fe 2 16.000 6.343 10.438 -4.094 -0.781
71 Fe 2 16.000 6.350 10.440 -4.090 -0.789
72 Fe 2 16.000 6.344 10.437 -4.092 -0.781
73 O 3 6.000 2.748 2.737 0.011 0.515
74 O 3 6.000 2.740 2.736 0.004 0.524
75 O 3 6.000 2.742 2.741 0.001 0.517
76 O 3 6.000 2.741 2.734 0.007 0.526
77 O 3 6.000 2.736 2.740 -0.004 0.524
78 O 3 6.000 2.739 2.738 0.001 0.523
79 O 3 6.000 2.737 2.741 -0.004 0.522
80 O 3 6.000 2.736 2.742 -0.006 0.521
81 O 3 6.000 2.715 2.753 -0.039 0.532
82 O 3 6.000 2.740 2.734 0.005 0.526
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