[CP2K-user] [CP2K:19692] Excited stated forces

Leili Rassouli rassouli.leili at gmail.com
Tue Jan 2 21:24:25 UTC 2024


Dear CP2K community,

I am doing the geometry optimization of the first excited state, and I find 
myself encountering challenges with the default excited state force 
convergence settings.

Is there a method to specify the force convergence value and the maximum 
number of iterations for excited state forces? It appears that the default 
is set to E-10, but I am interested in increasing it to E-7.

During my calculations, the job seems to exhibit erratic behavior in the 
excited state forces calculation after a certain number of steps. To 
illustrate, I have attached an output and input file. In step 9, the 
excited state forces do not converge, displaying an unusual pattern.

I am wondering if there is a way to add a specific section in the input 
file to have better control over these behaviors. Any insights or 
suggestions you can provide would be highly appreciated.

Thank you for your time and assistance.

Best regards,
Lili

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 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  fm/cp_fm_cholesky.F:95 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

           12 cp_fm_cholesky_decompose
           11 make_basis_sm
           10 reorthogonalize_vectors
            9 wfi_extrapolate
            8 scf_env_initial_rho_setup
            7 init_scf_run
            6 qs_energies
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K
                4
 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               2023-12-15 18:01:39.163
 ***** ** ***  *** **   PROGRAM STARTED ON        cpn-q09-36-01.compute.cbls.ccr
 **    ****   ******    PROGRAM STARTED BY                              lilirass
 ***** **    ** ** **   PROGRAM PROCESS ID                                 69428
  **** **  *******  **  PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
                                           atch/grp-mdupuis2/Ex7/4-Fe86/1-Fe86-0
                                           .07/opt/2-E-6

 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                                             Fe2O3_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                      manipulated_Ex7_Fe86_0.07.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                  Fe2O3_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                             4
 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            790836104     790836104     790836104     790836104
 MEMORY| MemFree             488410992     488410992     488410992     488410992
 MEMORY| Buffers                  2264          2264          2264          2264
 MEMORY| Cached              277042532     277042532     277042532     277042532
 MEMORY| Slab                  1645900       1645900       1645900       1645900
 MEMORY| SReclaimable          1338372       1338372       1338372       1338372
 MEMORY| MemLikelyFree       766794160     766794160     766794160     766794160


 *** 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]:                                      3616.598937
 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     0.003     0.006    41.217   |c| =    41.217001
 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

 CELL| Volume [angstrom^3]:                                          3616.598937
 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]:       0.003     0.006    41.217   |c| =    41.217001
 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]:                                      3616.598937
 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     0.003     0.006    41.217   |c| =    41.217001
 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:                                1.0E-06
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-14
 QS|                         eps_rho_gspace:                             1.0E-12
 QS|                         eps_rho_rspace:                             1.0E-12
 QS|                         eps_gvg_rspace:                             1.0E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-08


 ATOMIC KIND INFORMATION

  1. Atomic kind: Fe1                                   Number of atoms:      72

     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-06
        Number of initial SCF iterations:                                     20
        A smearing of the orbital occupations will be performed

  2. Atomic kind: Fe2                                   Number of atoms:      72

     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-06
        Number of initial SCF iterations:                                     20
        A smearing of the orbital occupations will be performed

  3. Atomic kind: O                                     Number of atoms:     216

     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:                                        360
                             - Shell sets:                                   360
                             - Shells:                                      2232
                             - Primitive Cartesian functions:               1944
                             - Cartesian basis functions:                   7488
                             - Spherical basis functions:                   6552

  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      -0.000259    2.906515    4.271216      16.0000     55.8450
    2   1 Fe  26       0.000190    0.001915    8.846512      16.0000     55.8450
    3   1 Fe  26       2.517166    1.455401   13.429943      16.0000     55.8450
    4   2 Fe  26       2.516495    1.452738    2.598555      16.0000     55.8450
    5   2 Fe  26      -0.000182    2.906932    7.179434      16.0000     55.8450
    6   2 Fe  26       0.000392    0.001880   11.762552      16.0000     55.8450
    7   1 Fe  26      -0.000138    2.905724    0.309664      16.0000     55.8450
    8   1 Fe  26      -0.000099    0.000573    4.892929      16.0000     55.8450
    9   1 Fe  26       2.516086    1.454442    9.468240      16.0000     55.8450
   10   2 Fe  26      -0.000294    0.000651    1.976930      16.0000     55.8450
   11   2 Fe  26       2.516186    1.454798    6.560258      16.0000     55.8450
   12   2 Fe  26       0.000111    2.907708   11.140862      16.0000     55.8450
   13   3 O    8       3.288132    0.118358    1.141006       6.0000     15.9994
   14   3 O    8       0.769497    1.571685    5.728135       6.0000     15.9994
   15   3 O    8      -1.745033    3.024219   10.304309       6.0000     15.9994
   16   3 O    8       3.285596    2.788361    1.142379       6.0000     15.9994
   17   3 O    8       0.771581    4.240673    5.728092       6.0000     15.9994
   18   3 O    8       0.770310    1.336279   10.304615       6.0000     15.9994
   19   3 O    8       0.975385    1.452237    1.141558       6.0000     15.9994
   20   3 O    8      -1.541560    2.907958    5.728778       6.0000     15.9994
   21   3 O    8       3.490287    0.001874   10.304436       6.0000     15.9994
   22   3 O    8      -0.770317    1.334982    3.435021       6.0000     15.9994
   23   3 O    8       1.746769    2.790201    8.010937       6.0000     15.9994
   24   3 O    8      -0.771349    4.241971   12.597616       6.0000     15.9994
   25   3 O    8       1.745102    3.022926    3.434775       6.0000     15.9994
   26   3 O    8       1.745257    0.120271    8.010934       6.0000     15.9994
   27   3 O    8      -0.769281    1.572857   12.597651       6.0000     15.9994
   28   3 O    8       1.540518    0.000650    3.434917       6.0000     15.9994
   29   3 O    8       4.057319    1.453096    8.011813       6.0000     15.9994
   30   3 O    8       1.541859    2.909091   12.598398       6.0000     15.9994
   31   1 Fe  26       5.033128    2.906774    4.271111      16.0000     55.8450
   32   1 Fe  26       5.033051    0.001695    8.846601      16.0000     55.8450
   33   1 Fe  26       7.550047    1.455958   13.429992      16.0000     55.8450
   34   2 Fe  26       7.549990    1.453220    2.598564      16.0000     55.8450
   35   2 Fe  26       5.033250    2.906706    7.180357      16.0000     55.8450
   36   2 Fe  26       5.033249    0.002117   11.762470      16.0000     55.8450
   37   1 Fe  26       5.032605    2.905548    0.310664      16.0000     55.8450
   38   1 Fe  26       5.032868    0.000842    4.892834      16.0000     55.8450
   39   1 Fe  26       7.549571    1.453842    9.468224      16.0000     55.8450
   40   2 Fe  26       5.032659    0.000429    1.977022      16.0000     55.8450
   41   2 Fe  26       7.549075    1.454072    6.560284      16.0000     55.8450
   42   2 Fe  26       5.033037    2.907970   11.140773      16.0000     55.8450
   43   3 O    8       8.320681    0.118934    1.141484       6.0000     15.9994
   44   3 O    8       5.802084    1.572006    5.728559       6.0000     15.9994
   45   3 O    8       3.286932    3.025362   10.304517       6.0000     15.9994
   46   3 O    8       8.319103    2.789007    1.141480       6.0000     15.9994
   47   3 O    8       5.804355    4.240265    5.728952       6.0000     15.9994
   48   3 O    8       5.803929    1.336728   10.304769       6.0000     15.9994
   49   3 O    8       6.008421    1.451946    1.142075       6.0000     15.9994
   50   3 O    8       3.492767    2.908053    5.728675       6.0000     15.9994
   51   3 O    8       8.525550    0.001879   10.304449       6.0000     15.9994
   52   3 O    8       4.262024    1.335417    3.435203       6.0000     15.9994
   53   3 O    8       6.780272    2.789542    8.011940       6.0000     15.9994
   54   3 O    8       4.262002    4.241539   12.598419       6.0000     15.9994
   55   3 O    8       6.779224    3.024104    3.434940       6.0000     15.9994
   56   3 O    8       6.777723    0.119623    8.010508       6.0000     15.9994
   57   3 O    8       4.264235    1.573174   12.598079       6.0000     15.9994
   58   3 O    8       6.575754    0.000651    3.434903       6.0000     15.9994
   59   3 O    8       9.090381    1.453286    8.011297       6.0000     15.9994
   60   3 O    8       6.573627    2.909166   12.598421       6.0000     15.9994
   61   1 Fe  26      -2.516459    7.265759    4.271272      16.0000     55.8450
   62   1 Fe  26      -2.516153    4.360668    8.846647      16.0000     55.8450
   63   1 Fe  26       0.000573    5.814051   13.428980      16.0000     55.8450
   64   2 Fe  26       0.000196    5.811669    2.598702      16.0000     55.8450
   65   2 Fe  26      -2.515930    7.265522    7.179361      16.0000     55.8450
   66   2 Fe  26      -2.516310    4.360274   11.762465      16.0000     55.8450
   67   1 Fe  26      -2.516951    7.263666    0.309645      16.0000     55.8450
   68   1 Fe  26      -2.516792    4.359109    4.892869      16.0000     55.8450
   69   1 Fe  26       0.000098    5.812800    9.468340      16.0000     55.8450
   70   2 Fe  26      -2.516630    4.359486    1.977011      16.0000     55.8450
   71   2 Fe  26      -0.000042    5.812820    6.559256      16.0000     55.8450
   72   2 Fe  26      -2.516868    7.266418   11.140888      16.0000     55.8450
   73   3 O    8       0.771183    4.478087    1.141089       6.0000     15.9994
   74   3 O    8      -1.747119    5.930116    5.727696       6.0000     15.9994
   75   3 O    8      -4.262575    7.384694   10.304343       6.0000     15.9994
   76   3 O    8       0.768929    7.146474    1.141519       6.0000     15.9994
   77   3 O    8      -1.744560    8.600057    5.729083       6.0000     15.9994
   78   3 O    8      -1.746121    5.695641   10.304439       6.0000     15.9994
   79   3 O    8      -1.540467    5.810518    1.141169       6.0000     15.9994
   80   3 O    8      -4.057254    7.266298    5.728316       6.0000     15.9994
   81   3 O    8       0.975400    4.360084   10.304308       6.0000     15.9994
   82   3 O    8      -3.287846    5.695489    3.435030       6.0000     15.9994
   83   3 O    8      -0.768959    7.147654    8.011040       6.0000     15.9994
   84   3 O    8      -3.287486    8.600698   12.598115       6.0000     15.9994
   85   3 O    8      -0.770916    7.382962    3.434587       6.0000     15.9994
   86   3 O    8      -0.771204    4.479368    8.010620       6.0000     15.9994
   87   3 O    8      -3.285992    5.930628   12.598154       6.0000     15.9994
   88   3 O    8      -0.975253    4.358861    3.434760       6.0000     15.9994
   89   3 O    8       1.540432    5.811585    8.010840       6.0000     15.9994
   90   3 O    8      -0.975276    7.267711   12.597539       6.0000     15.9994
   91   1 Fe  26       2.516992    7.265286    4.271247      16.0000     55.8450
   92   1 Fe  26       2.516576    4.360718    8.846633      16.0000     55.8450
   93   1 Fe  26       5.033111    5.813919   13.429955      16.0000     55.8450
   94   2 Fe  26       5.032894    5.811938    2.598601      16.0000     55.8450
   95   2 Fe  26       2.516881    7.264942    7.179332      16.0000     55.8450
   96   2 Fe  26       2.517152    4.360351   11.762440      16.0000     55.8450
   97   1 Fe  26       2.515897    7.264345    0.309648      16.0000     55.8450
   98   1 Fe  26       2.516618    4.358926    4.892827      16.0000     55.8450
   99   1 Fe  26       5.033267    5.813118    9.468213      16.0000     55.8450
  100   2 Fe  26       2.516030    4.359305    1.976997      16.0000     55.8450
  101   2 Fe  26       5.033167    5.812658    6.560225      16.0000     55.8450
  102   2 Fe  26       2.516575    7.267014   11.140886      16.0000     55.8450
  103   3 O    8       5.804430    4.477651    1.141991       6.0000     15.9994
  104   3 O    8       3.286365    5.929469    5.728541       6.0000     15.9994
  105   3 O    8       0.771044    7.384228   10.304174       6.0000     15.9994
  106   3 O    8       5.802389    7.146775    1.141883       6.0000     15.9994
  107   3 O    8       3.287936    8.599411    5.728579       6.0000     15.9994
  108   3 O    8       3.288030    5.696775   10.304639       6.0000     15.9994
  109   3 O    8       3.491244    5.810596    1.141096       6.0000     15.9994
  110   3 O    8       0.975769    7.266613    5.727798       6.0000     15.9994
  111   3 O    8       6.008399    4.360842   10.304649       6.0000     15.9994
  112   3 O    8       1.746270    5.694295    3.434857       6.0000     15.9994
  113   3 O    8       4.263564    7.147988    8.011409       6.0000     15.9994
  114   3 O    8       1.744960    8.601311   12.598580       6.0000     15.9994
  115   3 O    8       4.262775    7.383397    3.434756       6.0000     15.9994
  116   3 O    8       4.261543    4.478945    8.011411       6.0000     15.9994
  117   3 O    8       1.747558    5.931297   12.597147       6.0000     15.9994
  118   3 O    8       4.057776    4.359512    3.435087       6.0000     15.9994
  119   3 O    8       6.574664    5.811725    8.010829       6.0000     15.9994
  120   3 O    8       4.057757    7.267488   12.597981       6.0000     15.9994
  121   1 Fe  26       0.000741    2.908515   18.010216      16.0000     55.8450
  122   1 Fe  26       0.001190    0.003915   22.585512      16.0000     55.8450
  123   1 Fe  26       2.518166    1.457401   27.168943      16.0000     55.8450
  124   2 Fe  26       2.517495    1.454738   16.337555      16.0000     55.8450
  125   2 Fe  26       0.000818    2.908932   20.918435      16.0000     55.8450
  126   2 Fe  26       0.001392    0.003880   25.501552      16.0000     55.8450
  127   1 Fe  26       0.000863    2.907726   14.048665      16.0000     55.8450
  128   1 Fe  26       0.000901    0.002573   18.631929      16.0000     55.8450
  129   1 Fe  26       2.517086    1.456442   23.207240      16.0000     55.8450
  130   2 Fe  26       0.000706    0.002652   15.715929      16.0000     55.8450
  131   2 Fe  26       2.517186    1.456798   20.299258      16.0000     55.8450
  132   2 Fe  26       0.001111    2.909708   24.879862      16.0000     55.8450
  133   3 O    8       3.289132    0.120359   14.880007       6.0000     15.9994
  134   3 O    8       0.770497    1.573685   19.467135       6.0000     15.9994
  135   3 O    8      -1.744033    3.026219   24.043309       6.0000     15.9994
  136   3 O    8       3.286596    2.790360   14.881380       6.0000     15.9994
  137   3 O    8       0.772581    4.242673   19.467092       6.0000     15.9994
  138   3 O    8       0.771310    1.338279   24.043615       6.0000     15.9994
  139   3 O    8       0.976387    1.454237   14.880557       6.0000     15.9994
  140   3 O    8      -1.540560    2.909958   19.467779       6.0000     15.9994
  141   3 O    8       3.491287    0.003874   24.043436       6.0000     15.9994
  142   3 O    8      -0.769317    1.336982   17.174021       6.0000     15.9994
  143   3 O    8       1.775569    2.848914   21.780118       6.0000     15.9994
  144   3 O    8      -0.770349    4.243971   26.336616       6.0000     15.9994
  145   3 O    8       1.746102    3.024926   17.173775       6.0000     15.9994
  146   3 O    8       1.746257    0.122271   21.749934       6.0000     15.9994
  147   3 O    8      -0.768281    1.574857   26.336651       6.0000     15.9994
  148   3 O    8       1.541518    0.002650   17.173917       6.0000     15.9994
  149   3 O    8       4.058319    1.455096   21.750813       6.0000     15.9994
  150   3 O    8       1.542859    2.911091   26.337398       6.0000     15.9994
  151   1 Fe  26       5.034128    2.908774   18.010111      16.0000     55.8450
  152   1 Fe  26       5.034051    0.003695   22.585601      16.0000     55.8450
  153   1 Fe  26       7.551047    1.457958   27.168992      16.0000     55.8450
  154   2 Fe  26       7.550990    1.455220   16.337565      16.0000     55.8450
  155   2 Fe  26       5.034250    2.908706   20.919358      16.0000     55.8450
  156   2 Fe  26       5.034249    0.004117   25.501470      16.0000     55.8450
  157   1 Fe  26       5.033605    2.907548   14.049664      16.0000     55.8450
  158   1 Fe  26       5.033868    0.002842   18.631835      16.0000     55.8450
  159   1 Fe  26       7.550571    1.455842   23.207224      16.0000     55.8450
  160   2 Fe  26       5.033659    0.002430   15.716022      16.0000     55.8450
  161   2 Fe  26       7.550075    1.456072   20.299284      16.0000     55.8450
  162   2 Fe  26       5.034037    2.909970   24.879773      16.0000     55.8450
  163   3 O    8       8.321681    0.120936   14.880484       6.0000     15.9994
  164   3 O    8       5.803084    1.574006   19.467559       6.0000     15.9994
  165   3 O    8       3.262516    3.071415   23.995423       6.0000     15.9994
  166   3 O    8       8.320104    2.791006   14.880481       6.0000     15.9994
  167   3 O    8       5.805355    4.242265   19.467952       6.0000     15.9994
  168   3 O    8       5.804929    1.338728   24.043769       6.0000     15.9994
  169   3 O    8       6.009423    1.453946   14.881075       6.0000     15.9994
  170   3 O    8       3.493767    2.910052   19.467675       6.0000     15.9994
  171   3 O    8       8.526550    0.003879   24.043449       6.0000     15.9994
  172   3 O    8       4.263024    1.337417   17.174203       6.0000     15.9994
  173   3 O    8       6.781272    2.791542   21.750940       6.0000     15.9994
  174   3 O    8       4.263002    4.243539   26.337419       6.0000     15.9994
  175   3 O    8       6.780224    3.026105   17.173940       6.0000     15.9994
  176   3 O    8       6.778723    0.121623   21.749508       6.0000     15.9994
  177   3 O    8       4.265235    1.575174   26.337079       6.0000     15.9994
  178   3 O    8       6.576754    0.002651   17.173902       6.0000     15.9994
  179   3 O    8       9.091381    1.455286   21.750297       6.0000     15.9994
  180   3 O    8       6.574627    2.911166   26.337421       6.0000     15.9994
  181   1 Fe  26      -2.515459    7.267759   18.010272      16.0000     55.8450
  182   1 Fe  26      -2.515153    4.362668   22.585647      16.0000     55.8450
  183   1 Fe  26       0.001573    5.816051   27.167980      16.0000     55.8450
  184   2 Fe  26       0.001195    5.813669   16.337702      16.0000     55.8450
  185   2 Fe  26      -2.514930    7.267523   20.918361      16.0000     55.8450
  186   2 Fe  26      -2.515310    4.362274   25.501465      16.0000     55.8450
  187   1 Fe  26      -2.515951    7.265667   14.048645      16.0000     55.8450
  188   1 Fe  26      -2.515792    4.361109   18.631870      16.0000     55.8450
  189   1 Fe  26       0.001098    5.814800   23.207340      16.0000     55.8450
  190   2 Fe  26      -2.515630    4.361486   15.716011      16.0000     55.8450
  191   2 Fe  26       0.000958    5.814820   20.298256      16.0000     55.8450
  192   2 Fe  26      -2.515868    7.268418   24.879888      16.0000     55.8450
  193   3 O    8       0.772184    4.480090   14.880088       6.0000     15.9994
  194   3 O    8      -1.746119    5.932116   19.466696       6.0000     15.9994
  195   3 O    8      -4.261575    7.386694   24.043343       6.0000     15.9994
  196   3 O    8       0.769928    7.148475   14.880519       6.0000     15.9994
  197   3 O    8      -1.743560    8.602057   19.468083       6.0000     15.9994
  198   3 O    8      -1.745121    5.697641   24.043439       6.0000     15.9994
  199   3 O    8      -1.539467    5.812519   14.880170       6.0000     15.9994
  200   3 O    8      -4.056254    7.268298   19.467316       6.0000     15.9994
  201   3 O    8       0.976400    4.362084   24.043308       6.0000     15.9994
  202   3 O    8      -3.286846    5.697489   17.174030       6.0000     15.9994
  203   3 O    8      -0.767959    7.149654   21.750040       6.0000     15.9994
  204   3 O    8      -3.286486    8.602698   26.337115       6.0000     15.9994
  205   3 O    8      -0.769916    7.384963   17.173587       6.0000     15.9994
  206   3 O    8      -0.770204    4.481368   21.749620       6.0000     15.9994
  207   3 O    8      -3.284992    5.932628   26.337154       6.0000     15.9994
  208   3 O    8      -0.974253    4.360861   17.173760       6.0000     15.9994
  209   3 O    8       1.576685    5.761189   21.780026       6.0000     15.9994
  210   3 O    8      -0.974276    7.269711   26.336539       6.0000     15.9994
  211   1 Fe  26       2.517992    7.267286   18.010247      16.0000     55.8450
  212   1 Fe  26       2.517576    4.362718   22.585633      16.0000     55.8450
  213   1 Fe  26       5.034111    5.815919   27.168955      16.0000     55.8450
  214   2 Fe  26       5.033894    5.813938   16.337601      16.0000     55.8450
  215   2 Fe  26       2.517881    7.266942   20.918332      16.0000     55.8450
  216   2 Fe  26       2.518152    4.362351   25.501440      16.0000     55.8450
  217   1 Fe  26       2.516898    7.266346   14.048648      16.0000     55.8450
  218   1 Fe  26       2.517618    4.360926   18.631827      16.0000     55.8450
  219   1 Fe  26       5.034267    5.815118   23.207213      16.0000     55.8450
  220   2 Fe  26       2.517031    4.361305   15.715997      16.0000     55.8450
  221   2 Fe  26       5.034167    5.814658   20.299225      16.0000     55.8450
  222   2 Fe  26       2.517575    7.269014   24.879886      16.0000     55.8450
  223   3 O    8       5.805431    4.479653   14.880988       6.0000     15.9994
  224   3 O    8       3.287365    5.931469   19.467541       6.0000     15.9994
  225   3 O    8       0.772044    7.386228   24.043174       6.0000     15.9994
  226   3 O    8       5.803390    7.148775   14.880885       6.0000     15.9994
  227   3 O    8       3.288936    8.601411   19.467579       6.0000     15.9994
  228   3 O    8       3.263590    5.654722   23.995560       6.0000     15.9994
  229   3 O    8       3.492245    5.812596   14.880095       6.0000     15.9994
  230   3 O    8       0.976769    7.268613   19.466798       6.0000     15.9994
  231   3 O    8       6.009399    4.362842   24.043649       6.0000     15.9994
  232   3 O    8       1.747270    5.696295   17.173857       6.0000     15.9994
  233   3 O    8       4.264564    7.149988   21.750409       6.0000     15.9994
  234   3 O    8       1.745960    8.603311   26.337580       6.0000     15.9994
  235   3 O    8       4.263775    7.385397   17.173755       6.0000     15.9994
  236   3 O    8       4.262543    4.480945   21.750411       6.0000     15.9994
  237   3 O    8       1.748558    5.933297   26.336147       6.0000     15.9994
  238   3 O    8       4.058776    4.361512   17.174087       6.0000     15.9994
  239   3 O    8       6.575664    5.813725   21.749829       6.0000     15.9994
  240   3 O    8       4.058757    7.269488   26.336981       6.0000     15.9994
  241   1 Fe  26       0.001741    2.910515   31.749216      16.0000     55.8450
  242   1 Fe  26       0.002190    0.005915   36.324513      16.0000     55.8450
  243   1 Fe  26       2.519167    1.459402   40.907942      16.0000     55.8450
  244   2 Fe  26       2.518495    1.456738   30.076555      16.0000     55.8450
  245   2 Fe  26       0.001818    2.910932   34.657435      16.0000     55.8450
  246   2 Fe  26       0.002392    0.005881   39.240552      16.0000     55.8450
  247   1 Fe  26       0.001863    2.909726   27.787665      16.0000     55.8450
  248   1 Fe  26       0.001901    0.004573   32.370929      16.0000     55.8450
  249   1 Fe  26       2.518086    1.458442   36.946240      16.0000     55.8450
  250   2 Fe  26       0.001706    0.004652   29.454929      16.0000     55.8450
  251   2 Fe  26       2.518186    1.458798   34.038258      16.0000     55.8450
  252   2 Fe  26       0.002111    2.911709   38.618862      16.0000     55.8450
  253   3 O    8       3.290132    0.122359   28.619007       6.0000     15.9994
  254   3 O    8       0.771497    1.575685   33.206135       6.0000     15.9994
  255   3 O    8      -1.743033    3.028219   37.782309       6.0000     15.9994
  256   3 O    8       3.287596    2.792360   28.620380       6.0000     15.9994
  257   3 O    8       0.773581    4.244673   33.206092       6.0000     15.9994
  258   3 O    8       0.772310    1.340280   37.782615       6.0000     15.9994
  259   3 O    8       0.977387    1.456237   28.619557       6.0000     15.9994
  260   3 O    8      -1.539560    2.911958   33.206779       6.0000     15.9994
  261   3 O    8       3.492287    0.005874   37.782436       6.0000     15.9994
  262   3 O    8      -0.768317    1.338982   30.913021       6.0000     15.9994
  263   3 O    8       1.748769    2.794201   35.488937       6.0000     15.9994
  264   3 O    8      -0.769350    4.245972   40.075619       6.0000     15.9994
  265   3 O    8       1.747102    3.026926   30.912775       6.0000     15.9994
  266   3 O    8       1.747257    0.124271   35.488934       6.0000     15.9994
  267   3 O    8      -0.767279    1.576858   40.075653       6.0000     15.9994
  268   3 O    8       1.542518    0.004650   30.912917       6.0000     15.9994
  269   3 O    8       4.059319    1.457096   35.489813       6.0000     15.9994
  270   3 O    8       1.543859    2.913092   40.076397       6.0000     15.9994
  271   1 Fe  26       5.035128    2.910774   31.749111      16.0000     55.8450
  272   1 Fe  26       5.035051    0.005695   36.324601      16.0000     55.8450
  273   1 Fe  26       7.552048    1.459959   40.907991      16.0000     55.8450
  274   2 Fe  26       7.551990    1.457220   30.076565      16.0000     55.8450
  275   2 Fe  26       5.035250    2.910706   34.658358      16.0000     55.8450
  276   2 Fe  26       5.035250    0.006116   39.240470      16.0000     55.8450
  277   1 Fe  26       5.034605    2.909548   27.788664      16.0000     55.8450
  278   1 Fe  26       5.034868    0.004842   32.370835      16.0000     55.8450
  279   1 Fe  26       7.551571    1.457842   36.946224      16.0000     55.8450
  280   2 Fe  26       5.034659    0.004430   29.455022      16.0000     55.8450
  281   2 Fe  26       7.551075    1.458072   34.038284      16.0000     55.8450
  282   2 Fe  26       4.950352    2.960859   38.639696      16.0000     55.8450
  283   3 O    8       8.322681    0.122936   28.619484       6.0000     15.9994
  284   3 O    8       5.804084    1.576006   33.206559       6.0000     15.9994
  285   3 O    8       3.288932    3.029362   37.782517       6.0000     15.9994
  286   3 O    8       8.321104    2.793006   28.619481       6.0000     15.9994
  287   3 O    8       5.806355    4.244265   33.206952       6.0000     15.9994
  288   3 O    8       5.805929    1.340729   37.782769       6.0000     15.9994
  289   3 O    8       6.010423    1.455946   28.620075       6.0000     15.9994
  290   3 O    8       3.494767    2.912052   33.206675       6.0000     15.9994
  291   3 O    8       8.527550    0.005879   37.782449       6.0000     15.9994
  292   3 O    8       4.264024    1.339417   30.913203       6.0000     15.9994
  293   3 O    8       6.782272    2.793542   35.489940       6.0000     15.9994
  294   3 O    8       4.264001    4.245539   40.076420       6.0000     15.9994
  295   3 O    8       6.781224    3.028105   30.912940       6.0000     15.9994
  296   3 O    8       6.779723    0.123623   35.488508       6.0000     15.9994
  297   3 O    8       4.266238    1.577174   40.076081       6.0000     15.9994
  298   3 O    8       6.577754    0.004651   30.912902       6.0000     15.9994
  299   3 O    8       9.092381    1.457286   35.489297       6.0000     15.9994
  300   3 O    8       6.575628    2.913166   40.076418       6.0000     15.9994
  301   1 Fe  26      -2.514459    7.269759   31.749272      16.0000     55.8450
  302   1 Fe  26      -2.514153    4.364668   36.324647      16.0000     55.8450
  303   1 Fe  26       0.002574    5.818053   40.906980      16.0000     55.8450
  304   2 Fe  26       0.002195    5.815669   30.076702      16.0000     55.8450
  305   2 Fe  26      -2.513930    7.269523   34.657361      16.0000     55.8450
  306   2 Fe  26      -2.514309    4.364275   39.240465      16.0000     55.8450
  307   1 Fe  26      -2.514951    7.267667   27.787645      16.0000     55.8450
  308   1 Fe  26      -2.514792    4.363109   32.370870      16.0000     55.8450
  309   1 Fe  26       0.002098    5.816800   36.946340      16.0000     55.8450
  310   2 Fe  26      -2.514630    4.363486   29.455011      16.0000     55.8450
  311   2 Fe  26       0.001958    5.816820   34.037256      16.0000     55.8450
  312   2 Fe  26      -2.514868    7.270419   38.618887      16.0000     55.8450
  313   3 O    8       0.773184    4.482090   28.619088       6.0000     15.9994
  314   3 O    8      -1.745119    5.934116   33.205696       6.0000     15.9994
  315   3 O    8      -4.260575    7.388694   37.782343       6.0000     15.9994
  316   3 O    8       0.770928    7.150475   28.619519       6.0000     15.9994
  317   3 O    8      -1.742560    8.604057   33.207083       6.0000     15.9994
  318   3 O    8      -1.744121    5.699642   37.782439       6.0000     15.9994
  319   3 O    8      -1.538467    5.814519   28.619170       6.0000     15.9994
  320   3 O    8      -4.055254    7.270298   33.206316       6.0000     15.9994
  321   3 O    8       0.977400    4.364084   37.782308       6.0000     15.9994
  322   3 O    8      -3.285846    5.699489   30.913030       6.0000     15.9994
  323   3 O    8      -0.766959    7.151654   35.489040       6.0000     15.9994
  324   3 O    8      -3.285486    8.604699   40.076116       6.0000     15.9994
  325   3 O    8      -0.768916    7.386963   30.912587       6.0000     15.9994
  326   3 O    8      -0.769204    4.483368   35.488620       6.0000     15.9994
  327   3 O    8      -3.283991    5.934629   40.076154       6.0000     15.9994
  328   3 O    8      -0.973254    4.362861   30.912760       6.0000     15.9994
  329   3 O    8       1.542432    5.815585   35.488840       6.0000     15.9994
  330   3 O    8      -0.973277    7.271711   40.075537       6.0000     15.9994
  331   1 Fe  26       2.518992    7.269286   31.749247      16.0000     55.8450
  332   1 Fe  26       2.518576    4.364718   36.324633      16.0000     55.8450
  333   1 Fe  26       5.035111    5.817920   40.907955      16.0000     55.8450
  334   2 Fe  26       5.034894    5.815938   30.076601      16.0000     55.8450
  335   2 Fe  26       2.518881    7.268942   34.657332      16.0000     55.8450
  336   2 Fe  26       2.603838    4.315461   39.219514      16.0000     55.8450
  337   1 Fe  26       2.517898    7.268346   27.787648      16.0000     55.8450
  338   1 Fe  26       2.518618    4.362926   32.370827      16.0000     55.8450
  339   1 Fe  26       5.035267    5.817118   36.946213      16.0000     55.8450
  340   2 Fe  26       2.518031    4.363305   29.454996      16.0000     55.8450
  341   2 Fe  26       5.035167    5.816658   34.038225      16.0000     55.8450
  342   2 Fe  26       2.518575    7.271014   38.618886      16.0000     55.8450
  343   3 O    8       5.806431    4.481653   28.619988       6.0000     15.9994
  344   3 O    8       3.288365    5.933469   33.206541       6.0000     15.9994
  345   3 O    8       0.773043    7.388228   37.782174       6.0000     15.9994
  346   3 O    8       5.804390    7.150775   28.619885       6.0000     15.9994
  347   3 O    8       3.289936    8.603411   33.206579       6.0000     15.9994
  348   3 O    8       3.290030    5.700776   37.782639       6.0000     15.9994
  349   3 O    8       3.493245    5.814596   28.619095       6.0000     15.9994
  350   3 O    8       0.977769    7.270613   33.205798       6.0000     15.9994
  351   3 O    8       6.010400    4.364843   37.782649       6.0000     15.9994
  352   3 O    8       1.748270    5.698295   30.912857       6.0000     15.9994
  353   3 O    8       4.265564    7.151988   35.489409       6.0000     15.9994
  354   3 O    8       1.746960    8.605312   40.076581       6.0000     15.9994
  355   3 O    8       4.264775    7.387397   30.912755       6.0000     15.9994
  356   3 O    8       4.263543    4.482945   35.489411       6.0000     15.9994
  357   3 O    8       1.749560    5.935299   40.075147       6.0000     15.9994
  358   3 O    8       4.059776    4.363512   30.913087       6.0000     15.9994
  359   3 O    8       6.576664    5.815725   35.488829       6.0000     15.9994
  360   3 O    8       4.059757    7.271488   40.075980       6.0000     15.9994




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                            1000
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-03
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                             0.000000
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                             1000
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    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           -330     329                Points:         660
 PW_GRID| Volume element (a.u.^3)  0.1358E-02     Volume (a.u.^3)     24406.0197
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                          4492125.0     4492125     4492125
 PW_GRID|   G-Rays                               27225.0       27225       27225
 PW_GRID|   Real Space Points                  4492125.0     4573800     4464900

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    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           -192     191                Points:         384
 PW_GRID| Volume element (a.u.^3)  0.6896E-02     Volume (a.u.^3)     24406.0197
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           884736.0      884832      884640
 PW_GRID|   G-Rays                                9216.0        9217        9215
 PW_GRID|   Real Space Points                   884736.0      884736      884736

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    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           -110     109                Points:         220
 PW_GRID| Volume element (a.u.^3)  0.3804E-01     Volume (a.u.^3)     24406.0197
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           160380.0      160434      160326
 PW_GRID|   G-Rays                                2970.0        2971        2969
 PW_GRID|   Real Space Points                   160380.0      166320      154440

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                     4 processors
 PW_GRID| Real space group dimensions                                     4    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            -64      63                Points:         128
 PW_GRID| Volume element (a.u.^3)  0.1862         Volume (a.u.^3)     24406.0197
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            32768.0       32800       32736
 PW_GRID|   G-Rays                                1024.0        1025        1023
 PW_GRID|   Real Space Points                    32768.0       32768       32768

 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           -330     329                Points:         660
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         43
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 251.0         251         251

 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           -192     191                Points:         384
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         44
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 184.0         184         184

 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           -110     109                Points:         220
 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            -64      63                Points:         128
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:310 :: User requested to restart the   ***
 *** wavefunction from the file named: Fe2O3_geo-RESTART.wfn. This file   ***
 *** does not exist. Please check the existence of the file or change     ***
 *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***
 *** continues using ATOMIC GUESS.                                        ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: 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
                         1800              1800.000                        1.000

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                         1800              1800.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  173.8     0.00340682    -21203.8438908752 -2.12E+04
     2 OT DIIS     0.15E+00  131.1     0.00177968    -21232.0850844980 -2.82E+01
     3 OT DIIS     0.15E+00  130.1     0.00142678    -21238.1869557740 -6.10E+00
     4 OT DIIS     0.15E+00  130.5     0.00518778    -21234.3102258710  3.88E+00
     5 OT DIIS     0.15E+00  130.3     0.00216581    -21243.8368452498 -9.53E+00
     6 OT DIIS     0.15E+00  130.5     0.00026434    -21246.2480165599 -2.41E+00
     7 OT DIIS     0.15E+00  131.0     0.00027339    -21246.2918848907 -4.39E-02
     8 OT DIIS     0.15E+00  131.7     0.00023627    -21246.3288318571 -3.69E-02
     9 OT DIIS     0.15E+00  132.6     0.00006670    -21246.3705822319 -4.18E-02
    10 OT DIIS     0.15E+00  132.4     0.00004018    -21246.3771477253 -6.57E-03
    11 OT DIIS     0.15E+00  130.2     0.00003263    -21246.3801846476 -3.04E-03
    12 OT DIIS     0.15E+00  130.5     0.00001754    -21246.3823778526 -2.19E-03
    13 OT DIIS     0.15E+00  130.6     0.00001327    -21246.3827095992 -3.32E-04
    14 OT DIIS     0.15E+00  131.1     0.00000568    -21246.3829354014 -2.26E-04
    15 OT DIIS     0.15E+00  131.5     0.00000526    -21246.3829960181 -6.06E-05
    16 OT DIIS     0.15E+00  131.4     0.00000307    -21246.3830368374 -4.08E-05
    17 OT DIIS     0.15E+00  130.9     0.00000264    -21246.3830641824 -2.73E-05
    18 OT DIIS     0.15E+00  130.8     0.00000198    -21246.3830711580 -6.98E-06
    19 OT DIIS     0.15E+00  130.4     0.00000141    -21246.3830751754 -4.02E-06
    20 OT DIIS     0.15E+00  131.0     0.00000092    -21246.3830773169 -2.14E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -3599.9999999920        0.0000000080
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000071
  Total charge density g-space grids:           0.0000000071

  Overlap energy of the core charge distribution:               0.00000000000048
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.68141409791315
  Hartree energy:                                            8640.68143408077776
  Exchange-correlation energy:                              -2676.26903139258684

  DFT+U energy:                                                11.69051260585110

  Total energy:                                            -21246.38307731692839

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =     -21246.3830773169
  outer SCF loop converged in   1 iterations or   20 steps


  Integrated absolute spin density  :                             611.1518686388
  Ideal and single determinant S**2 :                    0.000000     337.314598

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        1.85662
             2             1799     (alp)       1801 (alp)        1.93966

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       1.8566646             4.1144E-05
        2       1.9397691             1.0963E-04

             1           220.7          4.0288E-06                      0

    State    Exc. energy (eV)      Convergence (eV)
        1       1.8566270            -3.7602E-05
        2       1.9396622            -1.0683E-04

             2           221.5          3.9259E-06                      0

    State    Exc. energy (eV)      Convergence (eV)
        1       1.8566247            -2.2967E-06
        2       1.9396551            -7.1164E-06

             3           194.4          2.6152E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       1.8566247             7.5527E-16
        2       1.9396551            -1.0574E-14

             4           193.8          3.8858E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 4 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       1.85662   8.6543E-03  9.0650E-03  1.5645E-02   1.82778E-05
 TDDFPT|      2       1.93966   3.2635E-03  1.6254E-03  1.2040E-02   7.52083E-06

 TDDFPT : CheckSum  =  0.986726E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   1.85662 eV
                              1800 (alp)           1801 (alp)         0.999997
             2   1.93966 eV
                              1799 (alp)           1801 (alp)        -0.999982
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                1.85662 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                1.93966 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 0.99999   Sum Eigv: 0.99999
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      1.85662 eV
  DEBUG:: Px*dKh[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: Px*dKf[X]                   0.00000000      0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                   -0.00000000      0.00000000     -0.00000000
  DEBUG:: Wx*dS                      -0.00000160     -0.00000044     -0.00000193
  DEBUG:: xWx*dS                      0.00000006      0.00000004      0.00000002
  DEBUG:: WK*dS                       0.00000000      0.00000000      0.00000000
  DEBUG:: Excitation Force        -0.00000154     -0.00000039     -0.00000191

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         371245          cutoff [a.u.]          150.00
 count for grid        2:         217844          cutoff [a.u.]           50.00
 count for grid        3:         199966          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789391
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0682297070
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0008460339       49.50
        2        PCG       F         0.27E+00      0.0001193586      236.65
        3        PCG       F         0.20E+00      0.0000094934      423.24
        4        PCG       F         0.41E+00      0.0000064487      610.24
        5        PCG       F         0.32E+00      0.0000055569      797.83
        6        PCG       F         0.27E+00      0.0000017308      984.30
        7        PCG       F         0.34E+00      0.0000009194     1172.42
        8        PCG       F         0.28E+00      0.0000005126     1358.57
        9        PCG       F         0.29E+00      0.0000002388     1545.99
       10        PCG       F         0.39E+00      0.0000001705     1732.04
       11        PCG       F         0.25E+00      0.0000000675     1918.17
       12        PCG       F         0.33E+00      0.0000000379     2105.24
       13        PCG       F         0.34E+00      0.0000000256     2291.51
       14        PCG       F         0.31E+00      0.0000000149     2478.41
       15        PCG       F         0.33E+00      0.0000000064     2665.43
       16        PCG       F         0.28E+00      0.0000000034     2853.03
       17        PCG       F         0.33E+00      0.0000000021     3038.97
       18        PCG       F         0.34E+00      0.0000000012     3228.47
       19        PCG       F         0.30E+00      0.0000000006     3414.87
       20        PCG       F         0.29E+00      0.0000000003     3601.53
       21        PCG       F         0.33E+00      0.0000000002     3786.72
       22        PCG       F         0.31E+00      0.0000000001     3972.36
       23        PCG       F         0.30E+00      0.0000000001     4158.32
  The linear solver converged in   23 iterations.
  DEBUG:: Pz*dT                       0.00016988     -0.00004114     -0.01006847
  DEBUG:: Pz*dHppl                   -0.00000729      0.00000203      0.00055948
  DEBUG:: Pz*dHppnl                  -0.00001215     -0.00000229      0.00018877
  DEBUG:: Force Pz*dHcore          0.00015045     -0.00004140     -0.00932022
  DEBUG:: Pz*dVhxc                   -0.00038408      0.00013312      0.02439416
  DEBUG:: Vh(rhoz)*dncore            -0.00023242      0.00004252      0.01669268
  DEBUG:: Pin*dK*rhoz                 0.00040838     -0.00009519     -0.02789965
  DEBUG:: Force Pin*V(rhoz)       -0.00020812      0.00008045      0.01318720
  DEBUG:: Wz*dS                      -0.00006445     -0.00000389      0.00390087
  DEBUG:: Response Force          -0.00012213      0.00003516      0.00776785
  DEBUG:: Total Force             -0.00012213      0.00003516      0.00776785
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.340528455712047

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3405284557
  Used time                  =             8995.591
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  171.3     0.00011911    -21246.3435909479 -2.12E+04
     2 OT DIIS     0.15E+00  127.1     0.00010552    -21246.3548152620 -1.12E-02
     3 OT DIIS     0.15E+00  128.7     0.00003349    -21246.3657864676 -1.10E-02
     4 OT DIIS     0.15E+00  128.1     0.00001905    -21246.3700972834 -4.31E-03
     5 OT DIIS     0.15E+00  128.9     0.00000372    -21246.3718682747 -1.77E-03
     6 OT DIIS     0.15E+00  128.7     0.00000228    -21246.3718970821 -2.88E-05
     7 OT DIIS     0.15E+00  128.9     0.00000105    -21246.3719142126 -1.71E-05
     8 OT DIIS     0.15E+00  129.5     0.00000068    -21246.3719185292 -4.32E-06

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000045
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.67707803075427
  Hartree energy:                                            8640.69176271889592
  Exchange-correlation energy:                              -2676.26549949188302

  DFT+U energy:                                                11.69214692189195
  Excited State energy:                                         0.06822970701029

  Total energy:                                            -21246.37191852922479

  outer SCF iter =    1 RMS gradient =   0.68E-06 energy =     -21246.3719185292
  outer SCF loop converged in   1 iterations or    8 steps


  Integrated absolute spin density  :                             611.1218365682
  Ideal and single determinant S**2 :                    0.000000     337.292834

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.73169
             2             1800     (alp)       1802 (alp)        0.85804

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.7316903             5.0925E-07
        2       0.8580357             3.6183E-07

             1           194.8          1.8715E-08                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.7316903            -2.3602E-15
        2       0.8580357            -1.6994E-15

             2           193.6          8.6736E-17                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 2 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.73169   3.8987E-04  9.2759E-04  2.6710E-03   1.46035E-07
 TDDFPT|      2       0.85804   1.8135E-03  1.4553E-03  5.7248E-04   1.20550E-07

 TDDFPT : CheckSum  =  0.414404E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.73169 eV
                              1800 (alp)           1801 (alp)         1.000000
             2   0.85804 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.73169 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.85804 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.73169 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000      0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000     -0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000059      0.00000017     -0.00000031
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                      -0.00000000      0.00000000     -0.00000000
  DEBUG:: Excitation Force        -0.00000059      0.00000017     -0.00000031

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370583          cutoff [a.u.]          150.00
 count for grid        2:         218016          cutoff [a.u.]           50.00
 count for grid        3:         200171          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789106
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0268891260
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0009586845       51.29
        2        PCG       F         0.27E+00      0.0001339142      237.66
        3        PCG       F         0.20E+00      0.0000116441      425.68
        4        PCG       F         0.36E+00      0.0000080181      613.10
        5        PCG       F         0.29E+00      0.0000066385      798.91
        6        PCG       F         0.29E+00      0.0000023712      986.93
        7        PCG       F         0.29E+00      0.0000012234     1174.49
        8        PCG       F         0.29E+00      0.0000006895     1360.77
        9        PCG       F         0.26E+00      0.0000003341     1547.67
       10        PCG       F         0.35E+00      0.0000002343     1732.92
       11        PCG       F         0.27E+00      0.0000001142     1919.78
       12        PCG       F         0.27E+00      0.0000000567     2105.92
       13        PCG       F         0.36E+00      0.0000000360     2292.93
       14        PCG       F         0.31E+00      0.0000000265     2479.86
       15        PCG       F         0.30E+00      0.0000000122     2665.82
       16        PCG       F         0.29E+00      0.0000000062     2852.26
       17        PCG       F         0.30E+00      0.0000000040     3037.78
       18        PCG       F         0.31E+00      0.0000000025     3223.75
       19        PCG       F         0.30E+00      0.0000000015     3409.30
       20        PCG       F         0.29E+00      0.0000000008     3595.32
       21        PCG       F         0.30E+00      0.0000000005     3782.70
       22        PCG       F         0.32E+00      0.0000000003     3969.40
       23        PCG       F         0.30E+00      0.0000000002     4155.50
       24        PCG       F         0.31E+00      0.0000000001     4341.15
       25        PCG       F         0.30E+00      0.0000000001     4526.94
  The linear solver converged in   25 iterations.
  DEBUG:: Pz*dT                       0.00010792     -0.00002805     -0.01015544
  DEBUG:: Pz*dHppl                   -0.00000418      0.00000129      0.00056300
  DEBUG:: Pz*dHppnl                  -0.00001263     -0.00000091      0.00021337
  DEBUG:: Force Pz*dHcore          0.00009112     -0.00002767     -0.00937907
  DEBUG:: Pz*dVhxc                   -0.00023662      0.00010057      0.02513460
  DEBUG:: Vh(rhoz)*dncore            -0.00015862      0.00003617      0.01657739
  DEBUG:: Pin*dK*rhoz                 0.00026719     -0.00006917     -0.02806139
  DEBUG:: Force Pin*V(rhoz)       -0.00012805      0.00006756      0.01365060
  DEBUG:: Wz*dS                      -0.00004008     -0.00001444      0.00363057
  DEBUG:: Response Force          -0.00007701      0.00002546      0.00790210
  DEBUG:: Total Force             -0.00007701      0.00002546      0.00790210
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.370727732824889

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3707277328
  Real energy change         =        -0.0301992771
  Predicted change in energy =        -0.0237055560
  Scaling factor             =         0.0000000000
  Step size                  =         0.0513739561
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =             7311.197

  Convergence check :
  Max. step size             =         0.0513739561
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0130915645
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0118357143
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0019889526
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        7780

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  171.0     0.00007309    -21246.3410803152 -2.12E+04
     2 OT DIIS     0.15E+00  128.2     0.00006020    -21246.3466768042 -5.60E-03
     3 OT DIIS     0.15E+00  128.0     0.00002309    -21246.3506115638 -3.93E-03
     4 OT DIIS     0.15E+00  129.5     0.00001243    -21246.3527994959 -2.19E-03
     5 OT DIIS     0.15E+00  128.9     0.00000219    -21246.3535295762 -7.30E-04
     6 OT DIIS     0.15E+00  128.8     0.00000133    -21246.3535426324 -1.31E-05
     7 OT DIIS     0.15E+00  128.6     0.00000056    -21246.3535471605 -4.53E-06

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000046
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.74380788556300
  Hartree energy:                                            8640.64119998627575
  Exchange-correlation energy:                              -2676.26719352269174

  DFT+U energy:                                                11.69604519926727
  Excited State energy:                                         0.02688912604759

  Total energy:                                            -21246.35354716046641

  outer SCF iter =    1 RMS gradient =   0.56E-06 energy =     -21246.3535471605
  outer SCF loop converged in   1 iterations or    7 steps


  Integrated absolute spin density  :                             611.0537055614
  Ideal and single determinant S**2 :                    0.000000     337.244258

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.06630
             2             1800     (alp)       1802 (alp)        0.23871

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0663136             1.0272E-05
        2       0.2387079             1.9607E-07

             1           220.3          3.7749E-07                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0663060            -7.6295E-06
        2       0.2387076            -2.4503E-07

             2           195.4          2.8038E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0663060            -3.4223E-15
        2       0.2387076            -4.5788E-15

             3           194.5          1.6827E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 3 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.06631   5.0451E-03  9.3770E-03  2.2496E-02   1.00630E-06
 TDDFPT|      2       0.23871   4.8180E-03  2.2455E-03  2.0084E-03   1.88836E-07

 TDDFPT : CheckSum  =  0.910448E-02
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.06631 eV
                              1800 (alp)           1801 (alp)        -1.000000
             2   0.23871 eV
                              1800 (alp)           1802 (alp)         1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.06631 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.23871 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.06631 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000     -0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000      0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000     -0.00000000     -0.00000000
  DEBUG:: Wx*dS                      -0.00000014      0.00000014     -0.00000014
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                      -0.00000000     -0.00000000      0.00000000
  DEBUG:: Excitation Force        -0.00000014      0.00000014     -0.00000014

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370553          cutoff [a.u.]          150.00
 count for grid        2:         218083          cutoff [a.u.]           50.00
 count for grid        3:         200233          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789205
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0024366991
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010101354       51.32
        2        PCG       F         0.27E+00      0.0001402227      237.34
        3        PCG       F         0.20E+00      0.0000132066      423.34
        4        PCG       F         0.33E+00      0.0000088226      609.31
        5        PCG       F         0.28E+00      0.0000072192      796.61
        6        PCG       F         0.30E+00      0.0000028914      982.97
        7        PCG       F         0.27E+00      0.0000013721     1168.72
        8        PCG       F         0.29E+00      0.0000008469     1355.01
        9        PCG       F         0.25E+00      0.0000003918     1541.51
       10        PCG       F         0.36E+00      0.0000002901     1728.30
       11        PCG       F         0.26E+00      0.0000001504     1914.55
       12        PCG       F         0.28E+00      0.0000000760     2100.31
       13        PCG       F         0.34E+00      0.0000000512     2287.11
       14        PCG       F         0.30E+00      0.0000000384     2472.97
       15        PCG       F         0.31E+00      0.0000000211     2659.21
       16        PCG       F         0.28E+00      0.0000000114     2845.09
       17        PCG       F         0.31E+00      0.0000000085     3031.49
       18        PCG       F         0.31E+00      0.0000000063     3216.71
       19        PCG       F         0.34E+00      0.0000000049     3403.92
       20        PCG       F         0.32E+00      0.0000000038     3589.96
       21        PCG       F         0.34E+00      0.0000000035     3776.12
       22        PCG       F         0.36E+00      0.0000000036     3963.71
       23        PCG       F         0.36E+00      0.0000000038     4150.04
       24        PCG       F         0.39E+00      0.0000000045     4336.09
       25        PCG       F         0.38E+00      0.0000000048     4521.89
       26        PCG       F         0.42E+00      0.0000000060     4708.44
       27        PCG       F         0.39E+00      0.0000000064     4894.31
       28        PCG       F         0.43E+00      0.0000000080     5083.46
       29        PCG       F         0.41E+00      0.0000000087     5269.12
       30        PCG       F         0.35E+00      0.0000000083     5455.45
       31        PCG       F         0.37E+00      0.0000000075     5641.62
       32        PCG       F         0.36E+00      0.0000000072     5828.02
       33        PCG       F         0.35E+00      0.0000000065     6014.40
       34        PCG       F         0.35E+00      0.0000000054     6200.00
       35        PCG       F         0.31E+00      0.0000000043     6386.47
       36        PCG       F         0.31E+00      0.0000000030     6572.23
       37        PCG       F         0.35E+00      0.0000000025     6758.64
       38        PCG       F         0.31E+00      0.0000000019     6944.83
       39        PCG       F         0.31E+00      0.0000000014     7131.55
       40        PCG       F         0.33E+00      0.0000000011     7317.82
       41        PCG       F         0.31E+00      0.0000000009     7504.34
       42        PCG       F         0.32E+00      0.0000000007     7691.23
       43        PCG       F         0.34E+00      0.0000000006     7877.35
       44        PCG       F         0.33E+00      0.0000000005     8063.51
       45        PCG       F         0.34E+00      0.0000000004     8249.86
       46        PCG       F         0.34E+00      0.0000000003     8435.92
       47        PCG       F         0.35E+00      0.0000000003     8621.68
       48        PCG       F         0.37E+00      0.0000000002     8808.70
       49        PCG       F         0.34E+00      0.0000000002     8994.54
       50        PCG       F         0.33E+00      0.0000000002     9181.09
       51        PCG       T         0.37E+00      0.0000000001     9549.29
       52        PCG       F         0.33E+00      0.0000000001     9735.40
       53        PCG       F         0.31E+00      0.0000000001     9921.55
  The linear solver converged in   53 iterations.
  DEBUG:: Pz*dT                       0.00009324     -0.00002609     -0.01005289
  DEBUG:: Pz*dHppl                   -0.00000361      0.00000017      0.00055741
  DEBUG:: Pz*dHppnl                  -0.00001308      0.00000308      0.00021997
  DEBUG:: Force Pz*dHcore          0.00007656     -0.00002284     -0.00927552
  DEBUG:: Pz*dVhxc                   -0.00019248      0.00009951      0.02501791
  DEBUG:: Vh(rhoz)*dncore            -0.00016038      0.00000839      0.01636979
  DEBUG:: Pin*dK*rhoz                 0.00024786     -0.00005157     -0.02774504
  DEBUG:: Force Pin*V(rhoz)       -0.00010500      0.00005633      0.01364265
  DEBUG:: Wz*dS                      -0.00003651     -0.00001005      0.00347187
  DEBUG:: Response Force          -0.00006495      0.00002344      0.00783900
  DEBUG:: Total Force             -0.00006495      0.00002344      0.00783900
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.376774324180587

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3767743242
  Real energy change         =        -0.0060465914
  Predicted change in energy =        -0.0056516336
  Scaling factor             =         0.0000000000
  Step size                  =         0.0442534231
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =            12804.708

  Convergence check :
  Max. step size             =         0.0442534231
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0065103581
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0059132081
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006541473
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        7962

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  169.4     0.00003191    -21246.3461488625 -2.12E+04
     2 OT DIIS     0.15E+00  128.3     0.00002408    -21246.3478648260 -1.72E-03
     3 OT DIIS     0.15E+00  128.9     0.00001312    -21246.3486392909 -7.74E-04
     4 OT DIIS     0.15E+00  129.0     0.00000610    -21246.3493957827 -7.56E-04
     5 OT DIIS     0.15E+00  128.0     0.00000178    -21246.3495478531 -1.52E-04
     6 OT DIIS     0.15E+00  129.1     0.00000102    -21246.3495561856 -8.33E-06
     7 OT DIIS     0.15E+00  128.8     0.00000043    -21246.3495592683 -3.08E-06

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000047
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.77509979747265
  Hartree energy:                                            8640.61707633054539
  Exchange-correlation energy:                              -2676.27115517564016

  DFT+U energy:                                                11.69682648820969
  Excited State energy:                                         0.00243669908785

  Total energy:                                            -21246.34955926829571

  outer SCF iter =    1 RMS gradient =   0.43E-06 energy =     -21246.3495592683
  outer SCF loop converged in   1 iterations or    7 steps


  Integrated absolute spin density  :                             611.0168936094
  Ideal and single determinant S**2 :                    0.000000     337.228072

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.07801
             2             1800     (alp)       1802 (alp)        0.20542

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0780161             7.2903E-06
        2       0.0905059            -1.1491E-01

             1           221.1          4.2230E-03                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0666164            -1.1400E-02
        2       0.0780107            -1.2495E-02

             2           222.4          4.5919E-04                      0

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0600574            -6.5589E-03
        2       0.0780106            -1.1159E-07

             3           223.3          2.4104E-04                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0522938            -7.7637E-03
        2       0.0780106            -1.9620E-08

             4           222.7          2.8531E-04                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0519141            -3.7961E-04
        2       0.0780106            -1.9059E-08

             5           221.7          1.3950E-05                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0518397            -7.4430E-05
        2       0.0780106            -1.0032E-08

             6           222.3          2.7353E-06                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0517834            -5.6306E-05
        2       0.0780105            -4.7914E-09

             7           222.8          2.0692E-06                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0517688            -1.4610E-05
        2       0.0780105            -1.8071E-09

             8           222.3          5.3691E-07                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0517620            -6.7616E-06
        2       0.0780105            -4.2797E-10

             9           195.2          2.4849E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0517620             8.1309E-15
        2       0.0780105            -7.2104E-15

            10           197.0          2.9881E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 10 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.05176   1.6005E+00  2.1589E-01  1.4940E-01   3.33600E-03
 TDDFPT|      2       0.07801   5.7007E-03  1.0752E-02  1.9644E-02   1.02056E-06

 TDDFPT : CheckSum  =  0.344052E-02
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.05176 eV
                              1800 (alp)           1802 (alp)         0.984433
                              1800 (alp)           1806 (alp)        -0.092622
                              1800 (alp)           1803 (alp)         0.063863
             2   0.07801 eV
                              1800 (alp)           1801 (alp)        -0.999999
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.05176 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 0.99710   Sum Eigv: 0.99710
   STATE NR.   2                0.07801 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.05176 eV
  DEBUG:: Px*dKh[X]                   0.00000001      0.00000000     -0.00000000
  DEBUG:: Px*dKf[X]                   0.00000000      0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                   -0.00000000     -0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000015     -0.00000024      0.00000017
  DEBUG:: xWx*dS                      0.00000007     -0.00000008      0.00000016
  DEBUG:: WK*dS                      -0.00000001     -0.00000001      0.00000001
  DEBUG:: Excitation Force        -0.00000009     -0.00000032      0.00000033

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370500          cutoff [a.u.]          150.00
 count for grid        2:         218084          cutoff [a.u.]           50.00
 count for grid        3:         200225          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789145
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0019022200
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0000093175       51.30
        2        PCG       F         0.28E+00      0.0000029041      237.02
        3        PCG       F         0.22E+00      0.0000015459      422.32
        4        PCG       F         0.37E+00      0.0000011639      607.53
        5        PCG       F         0.28E+00      0.0000006357      794.57
        6        PCG       F         0.27E+00      0.0000003192      980.41
        7        PCG       F         0.27E+00      0.0000001654     1166.00
        8        PCG       F         0.33E+00      0.0000001009     1352.24
        9        PCG       F         0.27E+00      0.0000000596     1538.38
       10        PCG       F         0.30E+00      0.0000000352     1724.47
       11        PCG       F         0.32E+00      0.0000000155     1910.38
       12        PCG       F         0.30E+00      0.0000000124     2098.44
       13        PCG       F         0.27E+00      0.0000000071     2284.38
       14        PCG       F         0.34E+00      0.0000000048     2470.64
       15        PCG       F         0.31E+00      0.0000000028     2657.25
       16        PCG       F         0.22E+00      0.0000000011     2843.40
       17        PCG       F         0.30E+00      0.0000000008     3029.14
       18        PCG       F         0.31E+00      0.0000000006     3215.06
       19        PCG       F         0.29E+00      0.0000000004     3400.98
       20        PCG       F         0.30E+00      0.0000000002     3587.48
       21        PCG       F         0.27E+00      0.0000000001     3773.65
       22        PCG       F         0.28E+00      0.0000000001     3959.25
  The linear solver converged in   22 iterations.
  DEBUG:: Pz*dT                       0.00004184      0.00001239     -0.00004383
  DEBUG:: Pz*dHppl                   -0.00000247     -0.00000072      0.00000311
  DEBUG:: Pz*dHppnl                   0.00000116      0.00000054     -0.00000220
  DEBUG:: Force Pz*dHcore          0.00004053      0.00001221     -0.00004292
  DEBUG:: Pz*dVhxc                   -0.00010435     -0.00003115      0.00016098
  DEBUG:: Vh(rhoz)*dncore            -0.00006231     -0.00001543      0.00011230
  DEBUG:: Pin*dK*rhoz                 0.00010632      0.00002747     -0.00019061
  DEBUG:: Force Pin*V(rhoz)       -0.00006034     -0.00001911      0.00008267
  DEBUG:: Wz*dS                      -0.00001382     -0.00000226      0.00001370
  DEBUG:: Response Force          -0.00003362     -0.00000916      0.00005345
  DEBUG:: Total Force             -0.00003362     -0.00000916      0.00005345
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.373296913970989

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3732969140
  Real energy change         =         0.0034774102
  Predicted change in energy =        -0.0009633281
  Scaling factor             =         0.0000000000
  Step size                  =         0.0291710998
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =             8405.020

  Convergence check :
  Max. step size             =         0.0291710998
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0033515535
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0314731225
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0054676976
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  170.1     0.00002695    -21246.3519609634 -2.12E+04
     2 OT DIIS     0.15E+00  127.7     0.00001921    -21246.3534226641 -1.46E-03
     3 OT DIIS     0.15E+00  129.3     0.00001216    -21246.3540177219 -5.95E-04
     4 OT DIIS     0.15E+00  128.7     0.00000554    -21246.3546790491 -6.61E-04
     5 OT DIIS     0.15E+00  128.0     0.00000118    -21246.3547887414 -1.10E-04
     6 OT DIIS     0.15E+00  129.4     0.00000072    -21246.3547925819 -3.84E-06

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000049
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.80270470319738
  Hartree energy:                                            8640.59657401051300
  Exchange-correlation energy:                              -2676.28171127817131

  DFT+U energy:                                                11.69504669142247
  Excited State energy:                                         0.00190221999242

  Total energy:                                            -21246.35479258191845

  outer SCF iter =    1 RMS gradient =   0.72E-06 energy =     -21246.3547925819
  outer SCF loop converged in   1 iterations or    6 steps


  Integrated absolute spin density  :                             610.9974688773
  Ideal and single determinant S**2 :                    0.000000     337.235443

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.13196
             2             1800     (alp)       1802 (alp)        0.33563

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1319597             2.5026E-06
        2       0.3356277             2.7673E-07

             1           193.9          9.1971E-08                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1319597            -2.3602E-15
        2       0.3356277             5.1925E-16

             2           195.2          8.6736E-17                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 2 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.13196   1.8642E-03  5.4887E-03  1.0570E-02   4.69804E-07
 TDDFPT|      2       0.33563   3.2310E-03  6.7487E-04  2.0406E-03   1.23826E-07

 TDDFPT : CheckSum  =  0.132532E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.13196 eV
                              1800 (alp)           1801 (alp)         1.000000
             2   0.33563 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.13196 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.33563 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.13196 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000      0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000     -0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000005      0.00000013     -0.00000016
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                      -0.00000000     -0.00000000      0.00000000
  DEBUG:: Excitation Force        -0.00000005      0.00000013     -0.00000016

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370639          cutoff [a.u.]          150.00
 count for grid        2:         218029          cutoff [a.u.]           50.00
 count for grid        3:         200163          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789167
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0048494316
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010234323       51.33
        2        PCG       F         0.27E+00      0.0001416232      238.81
        3        PCG       F         0.20E+00      0.0000133005      425.19
        4        PCG       F         0.34E+00      0.0000088799      611.06
        5        PCG       F         0.28E+00      0.0000073067      797.25
        6        PCG       F         0.30E+00      0.0000027954      984.18
        7        PCG       F         0.27E+00      0.0000013841     1170.45
        8        PCG       F         0.29E+00      0.0000008224     1358.04
        9        PCG       F         0.25E+00      0.0000003850     1544.21
       10        PCG       F         0.36E+00      0.0000002788     1732.09
       11        PCG       F         0.26E+00      0.0000001422     1918.64
       12        PCG       F         0.28E+00      0.0000000711     2105.78
       13        PCG       F         0.35E+00      0.0000000463     2292.73
       14        PCG       F         0.30E+00      0.0000000344     2478.46
       15        PCG       F         0.31E+00      0.0000000176     2665.16
       16        PCG       F         0.28E+00      0.0000000092     2850.71
       17        PCG       F         0.30E+00      0.0000000062     3037.90
       18        PCG       F         0.30E+00      0.0000000043     3225.24
       19        PCG       F         0.31E+00      0.0000000028     3411.99
       20        PCG       F         0.30E+00      0.0000000018     3598.47
       21        PCG       F         0.30E+00      0.0000000014     3785.35
       22        PCG       F         0.33E+00      0.0000000011     3972.10
       23        PCG       F         0.32E+00      0.0000000009     4158.30
       24        PCG       F         0.36E+00      0.0000000009     4345.54
       25        PCG       F         0.36E+00      0.0000000009     4531.45
       26        PCG       F         0.40E+00      0.0000000010     4718.63
       27        PCG       F         0.37E+00      0.0000000010     4904.45
       28        PCG       F         0.44E+00      0.0000000012     5090.28
       29        PCG       F         0.41E+00      0.0000000014     5276.17
       30        PCG       F         0.36E+00      0.0000000014     5462.26
       31        PCG       F         0.37E+00      0.0000000013     5647.67
       32        PCG       F         0.36E+00      0.0000000013     5834.50
       33        PCG       F         0.35E+00      0.0000000011     6019.85
       34        PCG       F         0.35E+00      0.0000000010     6213.55
       35        PCG       F         0.32E+00      0.0000000007     6400.82
       36        PCG       F         0.32E+00      0.0000000005     6586.81
       37        PCG       F         0.34E+00      0.0000000004     6773.05
       38        PCG       F         0.31E+00      0.0000000003     6958.72
       39        PCG       F         0.30E+00      0.0000000002     7144.76
       40        PCG       F         0.31E+00      0.0000000001     7331.33
       41        PCG       F         0.29E+00      0.0000000001     7517.02
  The linear solver converged in   41 iterations.
  DEBUG:: Pz*dT                       0.00009037     -0.00001188     -0.01011596
  DEBUG:: Pz*dHppl                   -0.00000247     -0.00000001      0.00056496
  DEBUG:: Pz*dHppnl                  -0.00001656      0.00000208      0.00020041
  DEBUG:: Force Pz*dHcore          0.00007134     -0.00000982     -0.00935059
  DEBUG:: Pz*dVhxc                   -0.00017927      0.00008844      0.02511023
  DEBUG:: Vh(rhoz)*dncore            -0.00013498      0.00003292      0.01650563
  DEBUG:: Pin*dK*rhoz                 0.00023358     -0.00008818     -0.02794061
  DEBUG:: Force Pin*V(rhoz)       -0.00008067      0.00003319      0.01367525
  DEBUG:: Wz*dS                      -0.00005205     -0.00000323      0.00353491
  DEBUG:: Response Force          -0.00006139      0.00002014      0.00785957
  DEBUG:: Total Force             -0.00006139      0.00002014      0.00785957
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.375542759360542

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3755427594
  Real energy change         =        -0.0022458454
  Predicted change in energy =        -0.0050908152
  Scaling factor             =         0.0000000000
  Step size                  =         0.0385309002
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =            10057.780

  Convergence check :
  Max. step size             =         0.0385309002
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0091202210
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0052302197
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009721220
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  169.9     0.00011315    -21246.3180518878 -2.12E+04
     2 OT DIIS     0.15E+00  128.3     0.00008956    -21246.3371891048 -1.91E-02
     3 OT DIIS     0.15E+00  127.6     0.00004489    -21246.3468762324 -9.69E-03
     4 OT DIIS     0.15E+00  127.5     0.00002290    -21246.3552776361 -8.40E-03
     5 OT DIIS     0.15E+00  128.0     0.00000430    -21246.3575600714 -2.28E-03
     6 OT DIIS     0.15E+00  127.5     0.00000276    -21246.3576101978 -5.01E-05
     7 OT DIIS     0.15E+00  127.8     0.00000126    -21246.3576322164 -2.20E-05
     8 OT DIIS     0.15E+00  127.5     0.00000090    -21246.3576376966 -5.48E-06

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000156
  Total charge density g-space grids:           0.0000000156

  Overlap energy of the core charge distribution:               0.00000000000047
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.75472788331535
  Hartree energy:                                            8640.63116208563224
  Exchange-correlation energy:                              -2676.27159940580350

  DFT+U energy:                                                11.69547844914290
  Excited State energy:                                         0.00484943162839

  Total energy:                                            -21246.35763769659752

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =     -21246.3576376966
  outer SCF loop converged in   1 iterations or    8 steps


  Integrated absolute spin density  :                             611.0322158846
  Ideal and single determinant S**2 :                    0.000000     337.246360

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.13104
             2             1800     (alp)       1802 (alp)        0.31485

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1310460             2.5610E-06
        2       0.3148469             2.4384E-07

             1           193.7          9.4114E-08                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1310460             1.6758E-15
        2       0.3148469             4.2012E-15

             2           194.8          1.5439E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 2 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.13105   2.4058E-03  4.7566E-03  1.0678E-02   4.57316E-07
 TDDFPT|      2       0.31485   3.6894E-03  1.1887E-03  1.6496E-03   1.36884E-07

 TDDFPT : CheckSum  =  0.125326E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.13105 eV
                              1800 (alp)           1801 (alp)         1.000000
             2   0.31485 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.13105 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.31485 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.13105 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000      0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000      0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000011      0.00000014     -0.00000019
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                       0.00000000     -0.00000000     -0.00000000
  DEBUG:: Excitation Force        -0.00000011      0.00000014     -0.00000019

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370506          cutoff [a.u.]          150.00
 count for grid        2:         218071          cutoff [a.u.]           50.00
 count for grid        3:         200219          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789132
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0048158508
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010129573       51.84
        2        PCG       F         0.27E+00      0.0001404106      237.43
        3        PCG       F         0.20E+00      0.0000131389      423.38
        4        PCG       F         0.33E+00      0.0000088004      608.71
        5        PCG       F         0.28E+00      0.0000072160      794.21
        6        PCG       F         0.30E+00      0.0000028220      979.74
        7        PCG       F         0.27E+00      0.0000013649     1165.46
        8        PCG       F         0.29E+00      0.0000008273     1351.38
        9        PCG       F         0.25E+00      0.0000003851     1537.39
       10        PCG       F         0.36E+00      0.0000002811     1723.90
       11        PCG       F         0.26E+00      0.0000001446     1909.69
       12        PCG       F         0.28E+00      0.0000000720     2096.87
       13        PCG       F         0.35E+00      0.0000000477     2282.51
       14        PCG       F         0.30E+00      0.0000000351     2468.07
       15        PCG       F         0.31E+00      0.0000000183     2653.39
       16        PCG       F         0.28E+00      0.0000000094     2847.97
       17        PCG       F         0.30E+00      0.0000000064     3033.98
       18        PCG       F         0.30E+00      0.0000000043     3219.16
       19        PCG       F         0.31E+00      0.0000000028     3405.34
       20        PCG       F         0.30E+00      0.0000000018     3591.46
       21        PCG       F         0.30E+00      0.0000000012     3779.55
       22        PCG       F         0.32E+00      0.0000000010     3966.00
       23        PCG       F         0.31E+00      0.0000000007     4152.04
       24        PCG       F         0.34E+00      0.0000000007     4337.72
       25        PCG       F         0.34E+00      0.0000000005     4523.87
       26        PCG       F         0.38E+00      0.0000000005     4710.25
       27        PCG       F         0.35E+00      0.0000000005     4896.48
       28        PCG       F         0.42E+00      0.0000000006     5085.27
       29        PCG       F         0.41E+00      0.0000000006     5271.62
       30        PCG       F         0.36E+00      0.0000000006     5459.07
       31        PCG       F         0.38E+00      0.0000000006     5645.42
       32        PCG       F         0.38E+00      0.0000000007     5831.87
       33        PCG       F         0.38E+00      0.0000000007     6017.38
       34        PCG       F         0.38E+00      0.0000000007     6203.32
       35        PCG       F         0.34E+00      0.0000000006     6389.73
       36        PCG       F         0.33E+00      0.0000000005     6576.04
       37        PCG       F         0.36E+00      0.0000000004     6764.00
       38        PCG       F         0.32E+00      0.0000000003     6949.70
       39        PCG       F         0.31E+00      0.0000000002     7137.10
       40        PCG       F         0.33E+00      0.0000000002     7323.61
       41        PCG       F         0.30E+00      0.0000000001     7511.03
       42        PCG       F         0.31E+00      0.0000000001     7697.59
  The linear solver converged in   42 iterations.
  DEBUG:: Pz*dT                       0.00009558     -0.00002136     -0.01008633
  DEBUG:: Pz*dHppl                   -0.00000356     -0.00000014      0.00055950
  DEBUG:: Pz*dHppnl                  -0.00001324      0.00000311      0.00021520
  DEBUG:: Force Pz*dHcore          0.00007878     -0.00001839     -0.00931163
  DEBUG:: Pz*dVhxc                   -0.00020251      0.00009051      0.02504883
  DEBUG:: Vh(rhoz)*dncore            -0.00015425     -0.00000189      0.01641531
  DEBUG:: Pin*dK*rhoz                 0.00025267     -0.00003367     -0.02781015
  DEBUG:: Force Pin*V(rhoz)       -0.00010409      0.00005495      0.01365399
  DEBUG:: Wz*dS                      -0.00004112     -0.00001703      0.00350936
  DEBUG:: Response Force          -0.00006642      0.00001953      0.00785172
  DEBUG:: Total Force             -0.00006642      0.00001953      0.00785172
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.378453923927736

 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3784539239
  Real energy change         =        -0.0029111646
  Predicted change in energy =        -0.0035767382
  Scaling factor             =         0.0000000000
  Step size                  =         0.0367514550
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =            10490.886

  Convergence check :
  Max. step size             =         0.0367514550
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0080496642
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0035219187
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004616345
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  170.0     0.00013739    -21246.2964402998 -2.12E+04
     2 OT DIIS     0.15E+00  128.4     0.00010459    -21246.3265316662 -3.01E-02
     3 OT DIIS     0.15E+00  128.8     0.00005510    -21246.3407974621 -1.43E-02
     4 OT DIIS     0.15E+00  128.2     0.00002667    -21246.3541572951 -1.34E-02
     5 OT DIIS     0.15E+00  129.1     0.00000511    -21246.3571223814 -2.97E-03
     6 OT DIIS     0.15E+00  128.9     0.00000298    -21246.3572038640 -8.15E-05
     7 OT DIIS     0.15E+00  129.2     0.00000138    -21246.3572275107 -2.36E-05
     8 OT DIIS     0.15E+00  128.5     0.00000091    -21246.3572339995 -6.49E-06

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000047
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.75786985873310
  Hartree energy:                                            8640.62935556235243
  Exchange-correlation energy:                              -2676.27243659721353

  DFT+U energy:                                                11.69538388548479
  Excited State energy:                                         0.00481585083673

  Total energy:                                            -21246.35723399952622

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =     -21246.3572339995
  outer SCF loop converged in   1 iterations or    8 steps


  Integrated absolute spin density  :                             611.0367614122
  Ideal and single determinant S**2 :                    0.000000     337.245320

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.12276
             2             1800     (alp)       1802 (alp)        0.30988

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1227675             2.6987E-06
        2       0.3098774             2.4581E-07

             1           194.4          9.9174E-08                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.1227675            -3.8235E-15
        2       0.3098774             9.7241E-15

             2           204.3          3.5735E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 2 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.12277   2.6853E-03  5.0588E-03  1.1022E-02   4.64037E-07
 TDDFPT|      2       0.30988   3.6963E-03  1.1061E-03  1.6588E-03   1.33902E-07

 TDDFPT : CheckSum  =  0.122489E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.12277 eV
                              1800 (alp)           1801 (alp)         1.000000
             2   0.30988 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.12277 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.30988 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.12277 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000      0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000      0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000011      0.00000013     -0.00000018
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                      -0.00000000     -0.00000000     -0.00000000
  DEBUG:: Excitation Force        -0.00000011      0.00000013     -0.00000018

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370511          cutoff [a.u.]          150.00
 count for grid        2:         218067          cutoff [a.u.]           50.00
 count for grid        3:         200217          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789131
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0045116212
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010149073       51.04
        2        PCG       F         0.27E+00      0.0001406132      238.20
        3        PCG       F         0.20E+00      0.0000131643      423.89
        4        PCG       F         0.33E+00      0.0000088007      609.99
        5        PCG       F         0.28E+00      0.0000072133      795.79
        6        PCG       F         0.30E+00      0.0000028167      981.19
        7        PCG       F         0.27E+00      0.0000013644     1167.36
        8        PCG       F         0.29E+00      0.0000008245     1353.38
        9        PCG       F         0.25E+00      0.0000003833     1540.04
       10        PCG       F         0.36E+00      0.0000002793     1725.59
       11        PCG       F         0.26E+00      0.0000001434     1911.72
       12        PCG       F         0.28E+00      0.0000000713     2097.70
       13        PCG       F         0.35E+00      0.0000000471     2283.76
       14        PCG       F         0.30E+00      0.0000000347     2469.43
       15        PCG       F         0.31E+00      0.0000000181     2655.29
       16        PCG       F         0.28E+00      0.0000000093     2841.40
       17        PCG       F         0.30E+00      0.0000000064     3027.53
       18        PCG       F         0.30E+00      0.0000000043     3213.53
       19        PCG       F         0.32E+00      0.0000000029     3399.29
       20        PCG       F         0.30E+00      0.0000000019     3586.24
       21        PCG       F         0.31E+00      0.0000000014     3771.54
       22        PCG       F         0.32E+00      0.0000000011     3957.99
       23        PCG       F         0.32E+00      0.0000000009     4143.95
       24        PCG       F         0.35E+00      0.0000000009     4329.79
       25        PCG       F         0.35E+00      0.0000000008     4516.70
       26        PCG       F         0.39E+00      0.0000000008     4703.39
       27        PCG       F         0.36E+00      0.0000000008     4890.15
       28        PCG       F         0.43E+00      0.0000000010     5076.40
       29        PCG       F         0.41E+00      0.0000000011     5262.53
       30        PCG       F         0.36E+00      0.0000000011     5449.24
       31        PCG       F         0.38E+00      0.0000000010     5636.17
       32        PCG       F         0.37E+00      0.0000000011     5823.05
       33        PCG       F         0.37E+00      0.0000000010     6009.21
       34        PCG       F         0.36E+00      0.0000000009     6204.40
       35        PCG       F         0.33E+00      0.0000000008     6389.79
       36        PCG       F         0.33E+00      0.0000000006     6575.97
       37        PCG       F         0.36E+00      0.0000000005     6762.98
       38        PCG       F         0.32E+00      0.0000000004     6950.57
       39        PCG       F         0.32E+00      0.0000000003     7137.05
       40        PCG       F         0.33E+00      0.0000000002     7322.40
       41        PCG       F         0.30E+00      0.0000000002     7507.92
       42        PCG       F         0.32E+00      0.0000000001     7693.61
       43        PCG       F         0.34E+00      0.0000000001     7880.12
       44        PCG       F         0.32E+00      0.0000000001     8066.00
  The linear solver converged in   44 iterations.
  DEBUG:: Pz*dT                       0.00008637     -0.00001414     -0.01009493
  DEBUG:: Pz*dHppl                   -0.00000275      0.00000001      0.00056155
  DEBUG:: Pz*dHppnl                  -0.00001465      0.00000180      0.00021205
  DEBUG:: Force Pz*dHcore          0.00006897     -0.00001232     -0.00932133
  DEBUG:: Pz*dVhxc                   -0.00016832      0.00008419      0.02512823
  DEBUG:: Vh(rhoz)*dncore            -0.00014497      0.00001872      0.01644969
  DEBUG:: Pin*dK*rhoz                 0.00022647     -0.00005569     -0.02790725
  DEBUG:: Force Pin*V(rhoz)       -0.00008683      0.00004722      0.01367067
  DEBUG:: Wz*dS                      -0.00004072     -0.00001725      0.00351739
  DEBUG:: Response Force          -0.00005858      0.00001765      0.00786674
  DEBUG:: Total Force             -0.00005858      0.00001765      0.00786674
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.378350397830218

 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3783503978
  Real energy change         =         0.0001035261
  Predicted change in energy =        -0.0001534093
  Scaling factor             =         0.0000000000
  Step size                  =         0.0074664066
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =            10882.683

  Convergence check :
  Max. step size             =         0.0074664066
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0013148520
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0024143896
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004054563
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  170.7     0.00007923    -21246.3348910768 -2.12E+04
     2 OT DIIS     0.15E+00  128.7     0.00005962    -21246.3456907567 -1.08E-02
     3 OT DIIS     0.15E+00  127.7     0.00003343    -21246.3504772827 -4.79E-03
     4 OT DIIS     0.15E+00  127.9     0.00001647    -21246.3551894982 -4.71E-03
     5 OT DIIS     0.15E+00  127.5     0.00000302    -21246.3563052380 -1.12E-03
     6 OT DIIS     0.15E+00  130.3     0.00000175    -21246.3563296638 -2.44E-05
     7 OT DIIS     0.15E+00  129.3     0.00000058    -21246.3563368428 -7.18E-06

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000047
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.76312290845090
  Hartree energy:                                            8640.62560237385151
  Exchange-correlation energy:                              -2676.27313751353995

  DFT+U energy:                                                11.69548209734268
  Excited State energy:                                         0.00451162118960

  Total energy:                                            -21246.35633684277491

  outer SCF iter =    1 RMS gradient =   0.58E-06 energy =     -21246.3563368428
  outer SCF loop converged in   1 iterations or    7 steps


  Integrated absolute spin density  :                             611.0264391776
  Ideal and single determinant S**2 :                    0.000000     337.241781

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.08765
             2             1800     (alp)       1802 (alp)        0.28144

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0876547             4.8500E-06
        2       0.2814424             2.4841E-07

             1           195.6          1.7824E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0876547            -4.9564E-15
        2       0.2814424            -3.4931E-15

             2           195.1          1.8215E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 2 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.08765   4.0607E-03  7.3546E-03  1.5128E-02   6.43038E-07
 TDDFPT|      2       0.28144   3.8389E-03  1.0770E-03  1.9009E-03   1.34530E-07

 TDDFPT : CheckSum  =  0.108328E-01
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.08765 eV
                              1800 (alp)           1801 (alp)         1.000000
             2   0.28144 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.08765 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.28144 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.08765 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000      0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000     -0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                    0.00000000      0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000009      0.00000013     -0.00000017
  DEBUG:: xWx*dS                      0.00000000      0.00000000      0.00000000
  DEBUG:: WK*dS                       0.00000000      0.00000000      0.00000000
  DEBUG:: Excitation Force        -0.00000009      0.00000013     -0.00000017

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370499          cutoff [a.u.]          150.00
 count for grid        2:         218063          cutoff [a.u.]           50.00
 count for grid        3:         200216          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789114
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0032212522
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010187245       51.62
        2        PCG       F         0.27E+00      0.0001410523      238.06
        3        PCG       F         0.20E+00      0.0000132613      424.74
        4        PCG       F         0.33E+00      0.0000088573      610.65
        5        PCG       F         0.28E+00      0.0000072663      796.84
        6        PCG       F         0.30E+00      0.0000028440      982.81
        7        PCG       F         0.27E+00      0.0000013785     1168.36
        8        PCG       F         0.29E+00      0.0000008356     1354.02
        9        PCG       F         0.25E+00      0.0000003892     1540.84
       10        PCG       F         0.36E+00      0.0000002850     1727.39
       11        PCG       F         0.26E+00      0.0000001473     1913.16
       12        PCG       F         0.28E+00      0.0000000741     2100.71
       13        PCG       F         0.35E+00      0.0000000496     2294.89
       14        PCG       F         0.30E+00      0.0000000372     2482.04
       15        PCG       F         0.31E+00      0.0000000201     2669.38
       16        PCG       F         0.28E+00      0.0000000110     2855.42
       17        PCG       F         0.31E+00      0.0000000082     3042.74
       18        PCG       F         0.31E+00      0.0000000062     3228.60
       19        PCG       F         0.34E+00      0.0000000048     3415.64
       20        PCG       F         0.33E+00      0.0000000038     3601.16
       21        PCG       F         0.34E+00      0.0000000036     3786.40
       22        PCG       F         0.37E+00      0.0000000038     3972.62
       23        PCG       F         0.36E+00      0.0000000041     4157.79
       24        PCG       F         0.40E+00      0.0000000049     4343.36
       25        PCG       F         0.39E+00      0.0000000054     4529.56
       26        PCG       F         0.42E+00      0.0000000066     4715.02
       27        PCG       F         0.38E+00      0.0000000068     4900.78
       28        PCG       F         0.43E+00      0.0000000081     5088.21
       29        PCG       F         0.39E+00      0.0000000082     5274.46
       30        PCG       F         0.34E+00      0.0000000071     5460.72
       31        PCG       F         0.35E+00      0.0000000059     5647.69
       32        PCG       F         0.34E+00      0.0000000052     5834.52
       33        PCG       F         0.33E+00      0.0000000042     6020.11
       34        PCG       F         0.33E+00      0.0000000032     6205.70
       35        PCG       F         0.31E+00      0.0000000024     6392.63
       36        PCG       F         0.31E+00      0.0000000016     6579.28
       37        PCG       F         0.34E+00      0.0000000013     6765.71
       38        PCG       F         0.31E+00      0.0000000009     6952.20
       39        PCG       F         0.31E+00      0.0000000006     7137.56
       40        PCG       F         0.33E+00      0.0000000005     7323.59
       41        PCG       F         0.30E+00      0.0000000004     7508.80
       42        PCG       F         0.33E+00      0.0000000003     7695.21
       43        PCG       F         0.34E+00      0.0000000003     7881.24
       44        PCG       F         0.33E+00      0.0000000002     8067.48
       45        PCG       F         0.34E+00      0.0000000002     8253.66
       46        PCG       F         0.35E+00      0.0000000002     8439.11
       47        PCG       F         0.36E+00      0.0000000001     8625.32
       48        PCG       F         0.38E+00      0.0000000001     8810.97
       49        PCG       F         0.34E+00      0.0000000001     9000.69
       50        PCG       F         0.33E+00      0.0000000001     9191.89
  The linear solver converged in   50 iterations.
  DEBUG:: Pz*dT                       0.00008642     -0.00001328     -0.01009268
  DEBUG:: Pz*dHppl                   -0.00000288     -0.00000005      0.00056091
  DEBUG:: Pz*dHppnl                  -0.00001419      0.00000228      0.00021226
  DEBUG:: Force Pz*dHcore          0.00006935     -0.00001105     -0.00931950
  DEBUG:: Pz*dVhxc                   -0.00016258      0.00007906      0.02506867
  DEBUG:: Vh(rhoz)*dncore            -0.00013613      0.00002183      0.01648263
  DEBUG:: Pin*dK*rhoz                 0.00021582     -0.00005415     -0.02788483
  DEBUG:: Force Pin*V(rhoz)       -0.00008289      0.00004674      0.01366648
  DEBUG:: Wz*dS                      -0.00004388     -0.00001933      0.00351188
  DEBUG:: Response Force          -0.00005742      0.00001636      0.00785885
  DEBUG:: Total Force             -0.00005742      0.00001636      0.00785885
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.378736568734894

 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3787365687
  Real energy change         =        -0.0003861709
  Predicted change in energy =        -0.0001019506
  Scaling factor             =         0.0000000000
  Step size                  =         0.0079288141
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =            11874.132

  Convergence check :
  Max. step size             =         0.0079288141
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0012946337
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0024244631
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003667933
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      8
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  169.8     0.00002384    -21246.3515300287 -2.12E+04
     2 OT DIIS     0.15E+00  127.4     0.00001695    -21246.3526878137 -1.16E-03
     3 OT DIIS     0.15E+00  127.6     0.00001085    -21246.3531555242 -4.68E-04
     4 OT DIIS     0.15E+00  128.8     0.00000497    -21246.3536734686 -5.18E-04
     5 OT DIIS     0.15E+00  127.2     0.00000108    -21246.3537644869 -9.10E-05
     6 OT DIIS     0.15E+00  127.2     0.00000067    -21246.3537679524 -3.47E-06

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000047
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.78178340875093
  Hartree energy:                                            8640.61113804465822
  Exchange-correlation energy:                              -2676.27523755140601

  DFT+U energy:                                                11.69595485450263
  Excited State energy:                                         0.00322125218759

  Total energy:                                            -21246.35376795237971

  outer SCF iter =    1 RMS gradient =   0.67E-06 energy =     -21246.3537679524
  outer SCF loop converged in   1 iterations or    6 steps


  Integrated absolute spin density  :                             611.0208987939
  Ideal and single determinant S**2 :                    0.000000     337.236946

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.00755
             2             1800     (alp)       1802 (alp)        0.21879

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0081161             5.6617E-04
        2       0.2187844            -3.7794E-06

             1           219.9          2.0807E-05                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0076998            -4.1637E-04
        2       0.2187837            -6.9185E-07

             2           221.5          1.5301E-05                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0076954            -4.3530E-06
        2       0.2187835            -2.3668E-07

             3           195.1          1.5997E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0076954            -5.8120E-16
        2       0.2187835             2.4074E-15

             4           194.1          8.8471E-17                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 4 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.00770   5.5555E-02  8.8969E-02  1.6980E-01   7.50987E-06
 TDDFPT|      2       0.21878   1.3075E-03  1.7766E-03  1.6484E-03   4.06461E-08

 TDDFPT : CheckSum  =  0.804512E-02
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.00770 eV
                              1800 (alp)           1801 (alp)         0.999987
             2   0.21878 eV
                              1800 (alp)           1802 (alp)        -1.000000
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.00770 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 0.99998   Sum Eigv: 0.99998
   STATE NR.   2                0.21878 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.00770 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000     -0.00000002
  DEBUG:: Px*dKf[X]                  -0.00000000      0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                   -0.00000000     -0.00000000      0.00000000
  DEBUG:: Wx*dS                      -0.00000003      0.00000012     -0.00000018
  DEBUG:: xWx*dS                     -0.00000000     -0.00000000     -0.00000000
  DEBUG:: WK*dS                      -0.00000000     -0.00000000      0.00000002
  DEBUG:: Excitation Force        -0.00000003      0.00000012     -0.00000018

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370517          cutoff [a.u.]          150.00
 count for grid        2:         218077          cutoff [a.u.]           50.00
 count for grid        3:         200221          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789151
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0002828009
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010271437       51.23
        2        PCG       F         0.27E+00      0.0001419988      237.45
        3        PCG       F         0.20E+00      0.0000135059      423.62
        4        PCG       F         0.33E+00      0.0000090325      609.50
        5        PCG       F         0.28E+00      0.0000074721      794.75
        6        PCG       F         0.30E+00      0.0000029848      980.47
        7        PCG       F         0.27E+00      0.0000014905     1166.22
        8        PCG       F         0.30E+00      0.0000009584     1351.07
        9        PCG       F         0.26E+00      0.0000004939     1537.02
       10        PCG       F         0.39E+00      0.0000004239     1722.71
       11        PCG       F         0.29E+00      0.0000002774     1908.37
       12        PCG       F         0.32E+00      0.0000002057     2094.23
       13        PCG       F         0.44E+00      0.0000002284     2280.38
       14        PCG       F         0.39E+00      0.0000002936     2465.64
       15        PCG       F         0.41E+00      0.0000002959     2652.07
       16        PCG       F         0.40E+00      0.0000003513     2838.63
       17        PCG       F         0.47E+00      0.0000005737     3023.89
       18        PCG       F         0.44E+00      0.0000008404     3211.03
       19        PCG       F         0.44E+00      0.0000011260     3396.44
       20        PCG       F         0.40E+00      0.0000013598     3582.14
       21        PCG       F         0.40E+00      0.0000017157     3767.73
       22        PCG       F         0.39E+00      0.0000019549     3954.18
       23        PCG       F         0.35E+00      0.0000018392     4139.55
       24        PCG       F         0.36E+00      0.0000016815     4326.14
       25        PCG       F         0.33E+00      0.0000012508     4511.11
       26        PCG       F         0.34E+00      0.0000009910     4696.52
       27        PCG       F         0.31E+00      0.0000006707     4883.02
       28        PCG       F         0.35E+00      0.0000005237     5068.17
       29        PCG       F         0.32E+00      0.0000003645     5253.50
       30        PCG       F         0.30E+00      0.0000002488     5439.03
       31        PCG       F         0.32E+00      0.0000001788     5625.14
       32        PCG       F         0.32E+00      0.0000001477     5810.33
       33        PCG       F         0.33E+00      0.0000001174     5996.02
       34        PCG       F         0.34E+00      0.0000000928     6181.49
       35        PCG       F         0.32E+00      0.0000000733     6367.47
       36        PCG       F         0.33E+00      0.0000000575     6554.35
       37        PCG       F         0.37E+00      0.0000000533     6740.41
       38        PCG       F         0.33E+00      0.0000000458     6938.94
       39        PCG       F         0.33E+00      0.0000000368     7124.57
       40        PCG       F         0.34E+00      0.0000000326     7310.21
       41        PCG       F         0.32E+00      0.0000000278     7496.40
       42        PCG       F         0.35E+00      0.0000000228     7681.65
       43        PCG       F         0.35E+00      0.0000000190     7866.51
       44        PCG       F         0.32E+00      0.0000000146     8052.09
       45        PCG       F         0.33E+00      0.0000000108     8237.70
       46        PCG       F         0.33E+00      0.0000000089     8423.51
       47        PCG       F         0.33E+00      0.0000000067     8610.88
       48        PCG       F         0.34E+00      0.0000000051     8796.65
       49        PCG       F         0.32E+00      0.0000000040     8983.55
       50        PCG       F         0.31E+00      0.0000000027     9169.41
       51        PCG       T         0.35E+00      0.0000000023     9538.41
       52        PCG       F         0.31E+00      0.0000000018     9725.06
       53        PCG       F         0.30E+00      0.0000000014     9910.51
       54        PCG       F         0.35E+00      0.0000000011    10096.47
       55        PCG       F         0.32E+00      0.0000000009    10283.99
       56        PCG       F         0.36E+00      0.0000000008    10469.45
       57        PCG       F         0.33E+00      0.0000000007    10655.42
       58        PCG       F         0.33E+00      0.0000000006    10841.89
       59        PCG       F         0.35E+00      0.0000000005    11028.19
       60        PCG       F         0.33E+00      0.0000000004    11213.76
       61        PCG       F         0.33E+00      0.0000000003    11399.09
       62        PCG       F         0.36E+00      0.0000000003    11585.03
       63        PCG       F         0.32E+00      0.0000000002    11770.81
       64        PCG       F         0.35E+00      0.0000000002    11956.73
       65        PCG       F         0.35E+00      0.0000000002    12142.31
       66        PCG       F         0.32E+00      0.0000000002    12328.74
       67        PCG       F         0.34E+00      0.0000000001    12515.62
       68        PCG       F         0.33E+00      0.0000000001    12700.98
       69        PCG       F         0.35E+00      0.0000000001    12887.86
       70        PCG       F         0.36E+00      0.0000000001    13074.48
  The linear solver converged in   70 iterations.
  DEBUG:: Pz*dT                       0.00008639     -0.00000565     -0.01007050
  DEBUG:: Pz*dHppl                   -0.00000234     -0.00000085      0.00055955
  DEBUG:: Pz*dHppnl                  -0.00001578      0.00000401      0.00021168
  DEBUG:: Force Pz*dHcore          0.00006826     -0.00000250     -0.00929927
  DEBUG:: Pz*dVhxc                   -0.00015227      0.00006351      0.02505178
  DEBUG:: Vh(rhoz)*dncore            -0.00012746     -0.00000523      0.01642299
  DEBUG:: Pin*dK*rhoz                 0.00020332     -0.00001952     -0.02782849
  DEBUG:: Force Pin*V(rhoz)       -0.00007641      0.00003876      0.01364628
  DEBUG:: Wz*dS                      -0.00004840     -0.00002710      0.00349644
  DEBUG:: Response Force          -0.00005655      0.00000916      0.00784345
  DEBUG:: Total Force             -0.00005655      0.00000916      0.00784345
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.379094406176591

 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3790944062
  Real energy change         =        -0.0003578374
  Predicted change in energy =        -0.0001900354
  Scaling factor             =         0.0000000000
  Step size                  =         0.0144387285
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =            16053.525

  Convergence check :
  Max. step size             =         0.0144387285
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0028315206
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0030324499
  Conv. limit for gradients  =         0.0003000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003083846
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:      9
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  170.6     0.00001044    -21246.3516710582 -2.12E+04
     2 OT DIIS     0.15E+00  127.2     0.00000716    -21246.3519568515 -2.86E-04
     3 OT DIIS     0.15E+00  128.0     0.00000515    -21246.3520921196 -1.35E-04
     4 OT DIIS     0.15E+00  127.9     0.00000158    -21246.3522131750 -1.21E-04
     5 OT DIIS     0.15E+00  128.8     0.00000058    -21246.3522195025 -6.33E-06

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:      -3599.9999999834        0.0000000166
  Core density on regular grids:             3599.9999999991       -0.0000000009
  Total charge density on r-space grids:        0.0000000157
  Total charge density g-space grids:           0.0000000157

  Overlap energy of the core charge distribution:               0.00000000000048
  Self energy of the core charge distribution:             -37856.16740670888248
  Core Hamiltonian energy:                                  10633.78948301613127
  Hartree energy:                                            8640.60512409476178
  Exchange-correlation energy:                              -2676.27571655866450

  DFT+U energy:                                                11.69629665415916
  Excited State energy:                                         0.00028280087528

  Total energy:                                            -21246.35221950249615

  outer SCF iter =    1 RMS gradient =   0.58E-06 energy =     -21246.3522195025
  outer SCF loop converged in   1 iterations or    5 steps


  Integrated absolute spin density  :                             611.0235986215
  Ideal and single determinant S**2 :                    0.000000     337.234143

 *******************************************************************************
 **                                                                           **
 **         ######## #######   #######   ######## #######  ########           **
 **            ##    ##     ## ##     ## ##       ##   ##     ##              **
 **            ##    ##     ## ##     ## ######   #######     ##              **
 **            ##    ##     ## ##     ## ##       ##          ##              **
 **            ##    #######   #######   ##       ##          ##              **
 **                                                                           **
 *******************************************************************************
 KERNEL|                                                                    FULL
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 KERNEL| Spin symmetry of excitations                               Unrestricted
 TDDFPT| Number of states calculated                                           2
 TDDFPT| Number of Davidson iterations                                       200
 TDDFPT| Davidson iteration convergence                                0.367E-06
 TDDFPT| Max. number of Krylov space vectors                                5000
 
 -------------------------------------------------------------------------------
 -                            TDDFPT Initial Guess                             -
 -------------------------------------------------------------------------------
          State         Occupied      ->      Virtual          Excitation
          number         orbital              orbital          energy (eV)
 -------------------------------------------------------------------------------
             1             1800     (alp)       1801 (alp)        0.02574
             2             1800     (alp)       1802 (alp)        0.22398

      Number of active states:                                   17107200
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                      TDDFPT WAVEFUNCTION OPTIMIZATION                       -
 -------------------------------------------------------------------------------

          Step            Time         Convergence           Conv. states
 -------------------------------------------------------------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257838             4.8416E-05
        2       0.1123850            -1.1160E-01

             1           219.6          4.1011E-03                      0

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257483            -3.5519E-05
        2       0.0855303            -2.6855E-02

             2           220.2          9.8689E-04                      0

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257476            -7.5129E-07
        2       0.0740223            -1.1508E-02

             3           223.2          4.2291E-04                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257474            -1.7924E-07
        2       0.0701108            -3.9115E-03

             4           221.1          1.4374E-04                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257474            -3.2608E-08
        2       0.0698524            -2.5834E-04

             5           222.9          9.4938E-06                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257473            -9.2482E-09
        2       0.0697695            -8.2954E-05

             6           222.6          3.0485E-06                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257473            -1.5569E-09
        2       0.0697482            -2.1255E-05

             7           223.0          7.8112E-07                      1

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257473            -1.1207E-09
        2       0.0697411            -7.0779E-06

             8           195.9          2.6011E-07                      2
 ------------------------- Restart Davidson iterations -------------------------

    State    Exc. energy (eV)      Convergence (eV)
        1       0.0257473            -3.1745E-15
        2       0.0697411             4.7558E-15

             9           193.5          1.7477E-16                      2
 
 -------------------------------------------------------------------------------
 -  TDDFPT run converged in 9 iteration(s) 
 -------------------------------------------------------------------------------

 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)        Oscillator
         number   energy (eV)       x           y           z     strength (a.u.)
         ------------------------------------------------------------------------
 TDDFPT|      1       0.02575   1.7042E-02  2.7345E-02  4.9830E-02   2.22117E-06
 TDDFPT|      2       0.06974   1.3926E+00  1.9683E-01  1.1295E-01   3.40138E-03

 TDDFPT : CheckSum  =  0.273202E-02
 
 -------------------------------------------------------------------------------
 -                            Excitation analysis                              -
 -------------------------------------------------------------------------------
        State             Occupied              Virtual             Excitation
        number             orbital              orbital             amplitude
 -------------------------------------------------------------------------------
             1   0.02575 eV
                              1800 (alp)           1801 (alp)         0.999998
             2   0.06974 eV
                              1800 (alp)           1802 (alp)         0.983456
                              1800 (alp)           1806 (alp)        -0.094775
                              1800 (alp)           1821 (alp)        -0.050863
 -------------------------------------------------------------------------------
 
 -------------------------------------------------------------------------------
 -                            Natural Orbital analysis                         -
 -------------------------------------------------------------------------------
   STATE NR.   1                0.02575 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 1.00000   Sum Eigv: 1.00000
   STATE NR.   2                0.06974 eV
     Particle-Hole state: 1   Spin:1     Eigenvalue: 0.99703   Sum Eigv: 0.99703
 -------------------------------------------------------------------------------
 Calculate properties for state:   1      with excitation energy      0.02575 eV
  DEBUG:: Px*dKh[X]                   0.00000000      0.00000000     -0.00000000
  DEBUG:: Px*dKf[X]                  -0.00000000      0.00000000     -0.00000000
  DEBUG:: P*dKg[X]                   -0.00000000      0.00000000      0.00000000
  DEBUG:: Wx*dS                       0.00000000     -0.00000000     -0.00000000
  DEBUG:: xWx*dS                     -0.00000000     -0.00000011      0.00000021
  DEBUG:: WK*dS                      -0.00000000     -0.00000000      0.00000000
  DEBUG:: Excitation Force        -0.00000000     -0.00000011      0.00000021

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         370524          cutoff [a.u.]          150.00
 count for grid        2:         218078          cutoff [a.u.]           50.00
 count for grid        3:         200226          cutoff [a.u.]           16.67
 count for grid        4:            336          cutoff [a.u.]            5.56
 total gridlevel count  :         789164
 !--------------------------- Excited State Energy ----------------------------!
 Excitation Energy [Hartree]                                        0.0009461975
 Total Energy [Hartree]                                         ****************
 !-----------------------------------------------------------------------------!
 !--------------------------- Excited State Forces ----------------------------!

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0010272078       51.05
        2        PCG       F         0.27E+00      0.0001446850      238.27
        3        PCG       F         0.20E+00      0.0000161593      425.42
        4        PCG       F         0.37E+00      0.0000139988      612.65
        5        PCG       F         0.31E+00      0.0000139223      798.94
        6        PCG       F         0.31E+00      0.0000062224      985.44
        7        PCG       F         0.30E+00      0.0000038010     1171.06
        8        PCG       F         0.33E+00      0.0000029006     1356.32
        9        PCG       F         0.27E+00      0.0000017087     1543.43
       10        PCG       F         0.38E+00      0.0000013276     1773.53
       11        PCG       F         0.26E+00      0.0000007094     2088.75
       12        PCG       F         0.28E+00      0.0000003861     2396.96
       13        PCG       F         0.35E+00      0.0000002534     2645.53
       14        PCG       F         0.30E+00      0.0000001776     2830.58
       15        PCG       F         0.29E+00      0.0000000850     3017.79
       16        PCG       F         0.29E+00      0.0000000498     3208.69
       17        PCG       F         0.33E+00      0.0000000410     3397.96
       18        PCG       F         0.31E+00      0.0000000314     3584.87
       19        PCG       F         0.32E+00      0.0000000230     3771.98
       20        PCG       F         0.31E+00      0.0000000172     3962.00
       21        PCG       F         0.33E+00      0.0000000155     4148.80
       22        PCG       F         0.35E+00      0.0000000148     4336.55
       23        PCG       F         0.35E+00      0.0000000141     4522.85
       24        PCG       F         0.38E+00      0.0000000157     4710.92
       25        PCG       F         0.39E+00      0.0000000169     5022.00
       26        PCG       F         0.44E+00      0.0000000223     5335.88
       27        PCG       F         0.41E+00      0.0000000270     5649.49
       28        PCG       F         0.48E+00      0.0000000394     5963.01
       29        PCG       F         0.43E+00      0.0000000511     6275.18
       30        PCG       F         0.40E+00      0.0000000642     6588.18
       31        PCG       F         0.44E+00      0.0000000871     6900.22
       32        PCG       F         0.44E+00      0.0000001309     7210.60
       33        PCG       F         0.44E+00      0.0000001878     7524.48
       34        PCG       F         0.45E+00      0.0000002708     7836.56
       35        PCG       F         0.43E+00      0.0000003889     8146.82
       36        PCG       F         0.46E+00      0.0000005804     8459.57
       37        PCG       F         0.51E+00      0.0000010468     8769.26
       38        PCG       F         0.45E+00      0.0000017285     9080.58
       39        PCG       F         0.46E+00      0.0000028729     9393.71
       40        PCG       F         0.52E+00      0.0000060128     9703.16
       41        PCG       F         0.58E+00      0.0000166514    10014.96
       42        PCG       F         0.15E+01      0.0002312941    10325.67
       43        PCG       F         0.10E+01      0.0084133940    10636.88
       44        PCG       F         0.10E+01      7.1761310197    10947.17
       45        PCG       F         0.10E+01  ****************    11258.14
       46        PCG       F         0.10E+01  ****************    11568.73
       47        PCG       F         0.10E+01  ****************    11880.21
       48        PCG       F         0.10E+01  ****************    12192.77
       49        PCG       F         0.10E+01  ****************    12503.67
       50        PCG       F              NaN               NaN    12815.52
       51        PCG       T              NaN               NaN    12857.39
       52        PCG       F              NaN               NaN    12880.61
       53        PCG       F              NaN               NaN    12903.79
       54        PCG       F              NaN               NaN    12927.49
       55        PCG       F              NaN               NaN    12950.75
       56        PCG       F              NaN               NaN    12973.56
       57        PCG       F              NaN               NaN    12997.13
       58        PCG       F              NaN               NaN    13020.48
       59        PCG       F              NaN               NaN    13044.08
       60        PCG       F              NaN               NaN    13067.29
       61        PCG       F              NaN               NaN    13089.21
       62        PCG       F              NaN               NaN    13112.53
       63        PCG       F              NaN               NaN    13135.23
       64        PCG       F              NaN               NaN    13158.98
       65        PCG       F              NaN               NaN    13182.04
       66        PCG       F              NaN               NaN    13205.84
       67        PCG       F              NaN               NaN    13229.16
       68        PCG       F              NaN               NaN    13252.61
       69        PCG       F              NaN               NaN    13275.75
       70        PCG       F              NaN               NaN    13299.43
       71        PCG       F              NaN               NaN    13322.36
       72        PCG       F              NaN               NaN    13345.78
       73        PCG       F              NaN               NaN    13368.89
       74        PCG       F              NaN               NaN    13392.52
       75        PCG       F              NaN               NaN    13414.72
       76        PCG       F              NaN               NaN    13438.38
       77        PCG       F              NaN               NaN    13461.13
       78        PCG       F              NaN               NaN    13484.02
       79        PCG       F              NaN               NaN    13507.31
       80        PCG       F              NaN               NaN    13530.56
       81        PCG       F              NaN               NaN    13553.73
       82        PCG       F              NaN               NaN    13576.75
       83        PCG       F              NaN               NaN    13599.91
       84        PCG       F              NaN               NaN    13623.21
       85        PCG       F              NaN               NaN    13646.38
       86        PCG       F              NaN               NaN    13669.32
       87        PCG       F              NaN               NaN    13692.34
       88        PCG       F              NaN               NaN    13715.41
       89        PCG       F              NaN               NaN    13738.86
       90        PCG       F              NaN               NaN    13761.53
       91        PCG       F              NaN               NaN    13784.82
       92        PCG       F              NaN               NaN    13808.44
       93        PCG       F              NaN               NaN    13831.17
       94        PCG       F              NaN               NaN    13854.28
       95        PCG       F              NaN               NaN    13877.87
       96        PCG       F              NaN               NaN    13900.89
       97        PCG       F              NaN               NaN    13924.15
       98        PCG       F              NaN               NaN    13947.38
       99        PCG       F              NaN               NaN    13970.91
      100        PCG       F              NaN               NaN    13994.13
  The linear solver didn't converge! Maximum number of iterations reached.
  DEBUG:: Pz*dT                              NaN             NaN             NaN
  DEBUG:: Pz*dHppl                           NaN             NaN             NaN
  DEBUG:: Pz*dHppnl                          NaN             NaN             NaN
  DEBUG:: Force Pz*dHcore                 NaN             NaN             NaN
  DEBUG:: Pz*dVhxc                           NaN             NaN             NaN
  DEBUG:: Vh(rhoz)*dncore                    NaN             NaN             NaN
  DEBUG:: Pin*dK*rhoz                        NaN             NaN             NaN
  DEBUG:: Force Pin*V(rhoz)               NaN             NaN             NaN
  DEBUG:: Wz*dS                              NaN             NaN             NaN
  DEBUG:: Response Force                  NaN             NaN             NaN
  DEBUG:: Total Force                     NaN             NaN             NaN
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -21246.376874392179161

 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =    -21246.3768743922
  Real energy change         =         0.0022200140
  Predicted change in energy =        -0.0000802570
  Scaling factor             =         0.0000000000
  Step size                  =         0.0133824005
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =            18181.583

  Convergence check :
  Max. step size             =         0.0133824005
  Conv. limit for step size  =         0.0020000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015312704
  Conv. limit for RMS step   =         0.0020000000
  Convergence in RMS step    =                  YES
  Max. gradient              =                  NaN
  Conv. limit for gradients  =         0.0003000000
  Conv. in gradients         =                  YES
  RMS gradient               =                  NaN
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                        9958

 --------------------------
 OPTIMIZATION STEP:     10
 --------------------------

 Spin 1

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Spin 2

 Number of electrons:                                                       1800
 Number of occupied orbitals:                                               1800
 Number of molecular orbitals:                                              1800

 Number of orbital functions:                                               6552
 Number of independent orbital functions:                                   6552

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  fm/cp_fm_cholesky.F:95 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

           12 cp_fm_cholesky_decompose
           11 make_basis_sm
           10 reorthogonalize_vectors
            9 wfi_extrapolate
            8 scf_env_initial_rho_setup
            7 init_scf_run
            6 qs_energies
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K
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