[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

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... 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