
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-81
Date:   Wed Aug 23 07:29:32 2023
Arch:   x86_64
Pid:    581250
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 328.75 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 328.75 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 08:08:45   -21.917036  -0.06  -4.89c   -0.0000
iter:   2 08:23:09   -22.027157  -0.77  -4.86c   -0.0000
iter:   3 08:36:55   -22.029613  -0.47  -4.33c   -0.0000
iter:   4 08:45:52   -22.034997  -0.96  -4.87c   -0.0000
iter:   5 09:00:27   -22.028535  +0.33  -5.11c   -0.0000
iter:   6 09:10:55   -22.013123  +0.78  -5.12c   +0.0000
iter:   7 09:17:37   -22.038807  -0.85  -6.00c   +0.0000
iter:   8 09:25:41   -22.039706  -2.26  -4.45c   +0.0000
iter:   9 09:33:02   -22.039770c -1.21  -5.32c   +0.0000
iter:  10 09:38:40   -22.039951c -1.42  -5.14c   +0.0000
iter:  11 09:44:21   -22.039505c -0.86  -5.71c   +0.0000
iter:  12 09:51:33   -22.040119c -2.50  -4.57c   +0.0000
iter:  13 09:52:17   -22.040138c -3.53  -4.49c   +0.0000
iter:  14 09:55:11   -22.040136c -2.50  -5.66c   +0.0000
iter:  15 09:57:46   -22.040111c -2.01  -5.61c   +0.0000
iter:  16 09:58:30   -22.040152c -4.26  -4.54c   +0.0000
iter:  17 09:59:14   -22.040153c -4.03  -4.76c   +0.0000
iter:  18 10:02:25   -22.040153c -3.67  -5.42c   +0.0000
iter:  19 10:03:10   -22.040149c -2.99  -4.71c   +0.0000
iter:  20 10:03:55   -22.040154c -4.46  -5.13c   +0.0000
iter:  21 10:04:37   -22.040154c -5.57  -5.31c   +0.0000
iter:  22 10:05:21   -22.040154c -4.73  -5.13c   +0.0000
iter:  23 10:06:05   -22.040154c -4.44  -5.19c   +0.0000
iter:  24 10:06:49   -22.040154c -4.48  -5.31c   +0.0000
iter:  25 10:07:33   -22.040154c -5.88  -5.71c   +0.0000
iter:  26 10:08:16   -22.040154c -5.95  -5.81c   +0.0000
iter:  27 10:11:12   -22.040154c -5.05  -5.37c   +0.0000
iter:  28 10:11:56   -22.040154c -5.43  -5.58c   +0.0000
iter:  29 10:12:39   -22.040154c -4.93  -5.24c   +0.0000
iter:  30 10:13:24   -22.040154c -4.56  -5.34c   +0.0000
iter:  31 10:14:08   -22.040154c -5.21  -6.04c   +0.0000
iter:  32 10:17:38   -22.040154c -5.31  -5.53c   +0.0000
iter:  33 10:18:21   -22.040154c -5.80  -5.89c   +0.0000
iter:  34 10:19:05   -22.040154c -5.73  -5.42c   +0.0000
iter:  35 10:19:49   -22.040153c -4.55  -5.38c   +0.0000
iter:  36 10:20:33   -22.040153c -5.01  -5.76c   +0.0000
iter:  37 10:27:10   -22.040152c -4.36  -4.57c   +0.0000
iter:  38 10:31:55   -22.040152c -4.82  -5.73c   +0.0000
iter:  39 10:38:30   -22.040152c -3.67  -4.52c   +0.0000
iter:  40 10:44:12   -22.040153c -3.89  -5.46c   +0.0000
iter:  41 10:51:39   -22.040153c -4.05  -3.48    +0.0000
iter:  42 10:52:22   -22.040153c -4.45  -5.30c   +0.0000
iter:  43 10:53:07   -22.040154c -5.46  -5.24c   +0.0000
iter:  44 10:57:33   -22.040154c -5.23  -4.94c   +0.0000
iter:  45 10:58:17   -22.040154c -6.26  -5.88c   +0.0000
iter:  46 11:02:45   -22.040154c -5.11  -4.84c   +0.0000
iter:  47 11:03:29   -22.040154c -5.59  -5.48c   +0.0000
iter:  48 11:07:56   -22.040154c -5.02  -5.01c   +0.0000
iter:  49 11:08:41   -22.040154c -5.72  -5.53c   +0.0000
iter:  50 11:13:05   -22.040153c -4.60  -4.72c   +0.0000
iter:  51 11:13:47   -22.040153c -4.91  -5.72c   +0.0000
iter:  52 11:14:30   -22.040154c -5.10  -5.45c   +0.0000
iter:  53 11:15:14   -22.040154c -5.11  -5.34c   +0.0000
iter:  54 11:15:58   -22.040154c -5.40  -5.72c   +0.0000
iter:  55 11:16:42   -22.040154c -5.33  -6.09c   +0.0000
iter:  56 11:21:23   -22.040154c -4.92  -5.04c   +0.0000
iter:  57 11:22:08   -22.040154c -4.51  -5.30c   +0.0000
iter:  58 11:22:53   -22.040154c -5.17  -5.62c   +0.0000
iter:  59 11:23:35   -22.040154c -5.54  -5.91c   +0.0000
iter:  60 11:30:29   -22.040154c -4.62  -4.75c   +0.0000
iter:  61 11:31:14   -22.040154c -5.39  -5.47c   +0.0000
iter:  62 11:34:43   -22.040154c -4.93  -5.44c   +0.0000
iter:  63 11:35:27   -22.040154c -5.45  -5.56c   +0.0000
iter:  64 11:36:10   -22.040154c -4.78  -5.24c   +0.0000
iter:  65 11:42:41   -22.040154c -4.22  -3.98    +0.0000
iter:  66 11:47:22   -22.040154c -4.58  -4.48c   +0.0000
iter:  67 11:54:48   -22.040153c -3.65  -4.42c   +0.0000
iter:  68 11:55:32   -22.040154c -4.28  -5.19c   +0.0000
iter:  69 11:59:56   -22.040154c -4.86  -5.10c   +0.0000
iter:  70 12:00:39   -22.040154c -5.30  -5.25c   +0.0000
iter:  71 12:06:30   -22.040154c -4.92  -5.10c   +0.0000
iter:  72 12:06:42   -22.040154c -4.01  -5.11c   +0.0000
iter:  73 12:09:00   -22.040154c -5.09  -4.41c   +0.0000
iter:  74 12:09:13   -22.040154c -5.46  -5.29c   +0.0000
iter:  75 12:11:56   -22.040154c -4.54  -5.19c   +0.0000
iter:  76 12:13:52   -22.040154c -4.47  -6.08c   +0.0000
iter:  77 12:16:02   -22.040153c -4.59  -3.97    +0.0000
iter:  78 12:18:45   -22.040153c -4.78  -4.50c   +0.0000
iter:  79 12:18:58   -22.040153c -3.85  -5.45c   +0.0000
iter:  80 12:19:11   -22.040154c -5.38  -5.93c   +0.0000
iter:  81 12:19:24   -22.040154c -6.70  -6.23c   +0.0000
iter:  82 12:19:37   -22.040154c -5.47  -5.67c   +0.0000
iter:  83 12:19:49   -22.040154c -5.31  -5.75c   +0.0000
iter:  84 12:20:02   -22.040154c -5.07  -5.14c   +0.0000
iter:  85 12:21:14   -22.040153c -4.12  -5.74c   +0.0000
iter:  86 12:21:27   -22.040154c -5.43  -5.40c   +0.0000
iter:  87 12:21:39   -22.040154c -6.10  -5.73c   +0.0000
iter:  88 12:23:03   -22.040154c -6.56  -5.47c   +0.0000
iter:  89 12:23:16   -22.040154c -5.14  -5.40c   +0.0000
iter:  90 12:23:28   -22.040154c -5.76  -5.10c   +0.0000
iter:  91 12:24:40   -22.040153c -4.54  -5.96c   +0.0000
iter:  92 12:24:53   -22.040154c -5.89  -5.39c   +0.0000
iter:  93 12:26:32   -22.040154c -5.29  -5.13c   +0.0000
iter:  94 12:26:45   -22.040154c -5.65  -5.28c   +0.0000
iter:  95 12:28:17   -22.040153c -4.50  -5.03c   +0.0000
iter:  96 12:28:29   -22.040154c -5.37  -5.57c   +0.0000
iter:  97 12:29:59   -22.040154c -5.46  -5.27c   +0.0000
iter:  98 12:30:12   -22.040154c -5.45  -5.48c   +0.0000
iter:  99 12:30:24   -22.040154c -5.50  -5.34c   +0.0000
iter: 100 12:30:37   -22.040154c -6.47  -5.19c   +0.0000
iter: 101 12:30:50   -22.040154c -5.33  -4.89c   +0.0000
iter: 102 12:32:24   -22.040153c -4.83  -5.01c   +0.0000
iter: 103 12:32:36   -22.040154c -6.31  -5.07c   +0.0000
iter: 104 12:34:10   -22.040154c -5.74  -4.25c   +0.0000
iter: 105 12:34:23   -22.040154c -5.77  -5.03c   +0.0000
iter: 106 12:35:55   -22.040153c -4.24  -5.02c   +0.0000
iter: 107 12:36:08   -22.040154c -5.22  -4.93c   +0.0000
iter: 108 12:37:41   -22.040154c -5.30  -4.65c   +0.0000
iter: 109 12:37:54   -22.040154c -6.24  -5.10c   +0.0000
iter: 110 12:38:07   -22.040154c -5.25  -4.99c   +0.0000
iter: 111 12:46:46   -22.040154c -5.05  -5.52c   +0.0000
iter: 112 12:46:59   -22.040154c -6.46  -4.94c   +0.0000
iter: 113 12:48:38   -22.040154c -4.39  -5.80c   +0.0000
iter: 114 12:50:09   -22.040154c -4.36  -4.52c   +0.0000
iter: 115 12:50:22   -22.040154c -5.21  -4.75c   +0.0000
iter: 116 12:51:58   -22.040154c -5.65  -6.16c   +0.0000
iter: 117 12:52:10   -22.040154c -5.92  -5.02c   +0.0000
iter: 118 12:53:49   -22.040154c -4.77  -5.67c   +0.0000
iter: 119 12:55:20   -22.040154c -4.58  -4.26c   +0.0000
iter: 120 12:55:33   -22.040154c -5.71  -4.95c   +0.0000
iter: 121 12:56:50   -22.040154c -6.45  -5.85c   +0.0000
iter: 122 12:57:03   -22.040154c -6.86  -5.34c   +0.0000
iter: 123 12:58:41   -22.040154c -4.87  -5.95c   +0.0000
iter: 124 12:58:54   -22.040154c -4.21  -5.14c   +0.0000
iter: 125 13:00:06   -22.040154c -5.38  -5.77c   +0.0000
iter: 126 13:00:19   -22.040154c -6.03  -6.21c   +0.0000
iter: 127 13:00:31   -22.040154c -5.12  -5.78c   +0.0000
iter: 128 13:00:44   -22.040154c -5.11  -5.39c   +0.0000
iter: 129 13:00:57   -22.040154c -5.27  -5.39c   +0.0000
iter: 130 13:02:16   -22.040154c -5.70  -5.40c   +0.0000
iter: 131 13:02:29   -22.040154c -6.34  -6.03c   +0.0000
iter: 132 13:02:41   -22.040154c -6.45  -5.80c   +0.0000
iter: 133 13:02:54   -22.040154c -5.43  -5.85c   +0.0000
iter: 134 13:03:07   -22.040154c -6.21  -5.99c   +0.0000
iter: 135 13:04:18   -22.040154c -5.31  -5.51c   +0.0000
iter: 136 13:04:31   -22.040154c -5.56  -6.02c   +0.0000
iter: 137 13:04:44   -22.040154c -5.48  -5.71c   +0.0000
iter: 138 13:04:56   -22.040154c -5.76  -6.06c   +0.0000
iter: 139 13:05:09   -22.040154c -6.66  -6.52c   +0.0000
iter: 140 13:05:21   -22.040154c -6.62  -6.12c   +0.0000
iter: 141 13:05:34   -22.040154c -6.11  -6.08c   +0.0000
iter: 142 13:06:47   -22.040154c -5.26  -5.57c   +0.0000
iter: 143 13:07:58   -22.040154c -5.66  -5.74c   +0.0000
iter: 144 13:08:10   -22.040154c -5.64  -5.74c   +0.0000
iter: 145 13:08:23   -22.040154c -5.24  -5.62c   +0.0000
iter: 146 13:08:36   -22.040154c -6.38  -5.85c   +0.0000
iter: 147 13:09:53   -22.040154c -4.86  -5.42c   +0.0000
iter: 148 13:10:06   -22.040154c -5.75  -5.67c   +0.0000
iter: 149 13:11:36   -22.040153c -4.44  -4.67c   +0.0000
iter: 150 13:11:49   -22.040154c -6.53  -5.42c   +0.0000
iter: 151 13:13:14   -22.040153c -4.25  -5.79c   +0.0000
iter: 152 13:14:44   -22.040154c -6.06  -5.42c   +0.0000
iter: 153 13:14:57   -22.040154c -5.88  -5.88c   +0.0000
iter: 154 13:16:18   -22.040154c -5.66  -5.45c   +0.0000
iter: 155 13:16:31   -22.040154c -5.28  -5.43c   +0.0000
iter: 156 13:18:15   -22.040153c -4.48  -5.66c   +0.0000
iter: 157 13:20:00   -22.040154c -4.57  -5.53c   +0.0000
iter: 158 13:20:13   -22.040152c -3.48  -5.29c   +0.0000
iter: 159 13:20:25   -22.040154c -5.97  -5.73c   +0.0000
iter: 160 13:21:44   -22.040154c -5.69  -5.44c   +0.0000
iter: 161 13:21:57   -22.040154c -6.25  -5.77c   +0.0000
iter: 162 13:22:10   -22.040154c -5.95  -5.67c   +0.0000
iter: 163 13:23:34   -22.040154c -5.38  -5.28c   +0.0000
iter: 164 13:23:47   -22.040154c -5.14  -5.70c   +0.0000
iter: 165 13:25:02   -22.040154c -6.07  -5.61c   +0.0000
iter: 166 13:25:15   -22.040154c -6.32  -5.81c   +0.0000
iter: 167 13:26:40   -22.040153c -4.91  -5.62c   +0.0000
iter: 168 13:26:53   -22.040153c -4.40  -5.25c   +0.0000
iter: 169 13:28:17   -22.040153c -4.56  -5.67c   +0.0000
iter: 170 13:28:31   -22.040154c -5.48  -5.43c   +0.0000
iter: 171 13:30:02   -22.040153c -4.67  -5.13c   +0.0000
iter: 172 13:31:14   -22.040154c -5.73  -5.31c   +0.0000
iter: 173 13:32:39   -22.040153c -4.18  -5.35c   +0.0000
iter: 174 13:34:24   -22.040154c -6.34  -5.77c   -0.0000
iter: 175 13:34:37   -22.040154c -4.86  -5.61c   -0.0000
iter: 176 13:34:50   -22.040154c -5.75  -5.80c   -0.0000
iter: 177 13:36:37   -22.040153c -3.95  -5.50c   -0.0000
iter: 178 13:38:01   -22.040154c -5.12  -5.51c   +0.0000
iter: 179 13:38:14   -22.040154c -5.11  -5.52c   -0.0000
iter: 180 13:39:26   -22.040154c -5.07  -5.55c   -0.0000
iter: 181 13:39:39   -22.040154c -5.33  -5.72c   -0.0000
iter: 182 13:40:57   -22.040154c -5.14  -5.46c   -0.0000
iter: 183 13:41:10   -22.040154c -6.18  -5.63c   +0.0000
iter: 184 13:42:54   -22.040151c -3.47  -5.40c   +0.0000
iter: 185 13:44:39   -22.040154c -6.20  -5.24c   +0.0000
iter: 186 13:44:52   -22.040154c -6.24  -5.51c   +0.0000
iter: 187 13:46:37   -22.040153c -5.27  -5.03c   +0.0000
iter: 188 13:48:22   -22.040153c -4.37  -5.34c   -0.0000
iter: 189 13:49:40   -22.040151c -3.35  -5.37c   -0.0000
iter: 190 13:49:53   -22.040154c -7.10  -5.47c   -0.0000
iter: 191 13:51:24   -22.040154c -5.56  -5.13c   +0.0000
iter: 192 13:51:37   -22.040154c -6.04  -6.05c   -0.0000
iter: 193 13:52:56   -22.040154c -6.13  -5.22c   +0.0000
iter: 194 13:53:09   -22.040154c -4.99  -5.34c   +0.0000
iter: 195 13:54:40   -22.040154c -5.23  -4.14c   +0.0000
iter: 196 13:54:53   -22.040154c -5.80  -5.62c   +0.0000
iter: 197 13:56:10   -22.040154c -5.50  -5.31c   +0.0000
iter: 198 13:56:23   -22.040154c -6.61  -5.97c   +0.0000
iter: 199 13:56:36   -22.040154c -5.57  -5.75c   +0.0000
iter: 200 13:56:49   -22.040154c -5.46  -5.82c   +0.0000
iter: 201 13:58:00   -22.040154c -4.76  -5.51c   +0.0000
iter: 202 13:58:13   -22.040154c -5.31  -6.29c   +0.0000
iter: 203 13:58:26   -22.040154c -6.20  -5.91c   +0.0000
iter: 204 13:58:39   -22.040154c -5.80  -5.89c   +0.0000
iter: 205 14:04:43   -21.908091  +1.45  -5.09c   +0.0000
iter: 206 14:09:45   -22.030815  +0.30  -4.04c   -0.0000
iter: 207 14:16:30   -21.952000  +1.28  -4.84c   -0.0000
iter: 208 14:22:34   -22.040108  -2.63  -5.47c   -0.0000
iter: 209 14:26:04   -22.040141  -2.66  -4.75c   -0.0000
iter: 210 14:28:48   -22.040150c -3.13  -3.56    -0.0000
iter: 211 14:30:31   -22.040153c -4.76  -4.91c   -0.0000
iter: 212 14:33:02   -22.040153c -4.70  -4.02c   -0.0000
iter: 213 14:34:47   -22.040153c -4.23  -4.99c   -0.0000
iter: 214 14:37:25   -22.040153c -4.25  -4.64c   -0.0000
iter: 215 14:39:06   -22.040153c -5.39  -4.77c   -0.0000
iter: 216 14:41:55   -22.040154c -4.86  -4.10c   -0.0000
iter: 217 14:43:32   -22.040154c -5.59  -5.29c   -0.0000
iter: 218 14:46:07   -22.040152c -3.84  -5.17c   -0.0000
iter: 219 14:48:45   -22.040153c -4.79  -4.98c   -0.0000
iter: 220 14:48:58   -22.040153c -4.66  -5.37c   -0.0000
iter: 221 14:49:11   -22.040153c -5.41  -5.63c   -0.0000
iter: 222 14:50:55   -22.040145c -2.72  -4.57c   -0.0000
iter: 223 14:53:01   -22.040153c -4.86  -5.49c   -0.0000
iter: 224 14:54:18   -22.040153c -7.08  -5.56c   -0.0000
iter: 225 14:54:31   -22.040153c -5.25  -5.49c   -0.0000
iter: 226 14:56:14   -22.040150c -3.16  -4.97c   -0.0000
iter: 227 14:59:30   -22.039980c -1.47  -5.31c   -0.0000
iter: 228 15:02:47   -22.040153c -3.89  -4.24c   -0.0000
iter: 229 15:04:31   -22.040152c -3.64  -5.27c   -0.0000
iter: 230 15:06:15   -22.040153c -5.85  -5.63c   -0.0000
iter: 231 15:06:28   -22.040153c -5.73  -5.49c   -0.0000
iter: 232 15:08:50   -22.040153c -4.03  -5.44c   -0.0000
iter: 233 15:11:40   -22.040153c -5.15  -4.72c   -0.0000
iter: 234 15:11:53   -22.040153c -3.98  -5.21c   -0.0000
iter: 235 15:13:04   -22.040153c -5.14  -5.38c   -0.0000
iter: 236 15:14:36   -22.040153c -4.39  -3.92    -0.0000
iter: 237 15:14:48   -22.040153c -6.09  -5.41c   -0.0000
iter: 238 15:16:34   -22.040153c -4.25  -5.76c   -0.0000
iter: 239 15:18:05   -22.040153c -5.35  -4.70c   -0.0000
iter: 240 15:18:18   -22.040153c -6.39  -5.71c   -0.0000
iter: 241 15:20:02   -22.040153c -4.28  -5.91c   -0.0000
iter: 242 15:20:16   -22.040153c -5.30  -5.52c   -0.0000
iter: 243 15:20:29   -22.040154c -5.84  -5.24c   -0.0000
iter: 244 15:22:06   -22.040153c -4.77  -5.16c   -0.0000
iter: 245 15:23:50   -22.040154c -6.30  -5.78c   -0.0000
iter: 246 15:25:11   -22.040154c -5.75  -4.99c   -0.0000
iter: 247 15:27:30   -22.040154c -5.18  -5.84c   -0.0000
iter: 248 15:27:47   -22.040154c -5.20  -5.49c   -0.0000
iter: 249 15:29:43   -22.040153c -4.66  -5.25c   -0.0000
iter: 250 15:31:22   -22.040152c -3.57  -4.45c   -0.0000
iter: 251 15:32:24   -22.040152c -3.59  -5.70c   -0.0000
iter: 252 15:33:25   -22.040154c -5.84  -6.20c   -0.0000
iter: 253 15:34:27   -22.040154c -5.84  -6.07c   -0.0000
iter: 254 15:34:34   -22.040154c -5.58  -5.58c   -0.0000
iter: 255 15:35:21   -22.040154c -5.75  -5.99c   -0.0000
iter: 256 15:36:14   -22.040154c -5.07  -5.39c   -0.0000
iter: 257 15:36:22   -22.040154c -5.34  -5.27c   -0.0000
iter: 258 15:36:30   -22.040154c -5.88  -5.74c   -0.0000
iter: 259 15:37:28   -22.040153c -4.68  -4.95c   -0.0000
iter: 260 15:37:35   -22.040154c -6.21  -5.42c   -0.0000
iter: 261 15:38:25   -22.040154c -4.97  -5.61c   -0.0000
iter: 262 15:38:33   -22.040154c -6.29  -5.34c   -0.0000
iter: 263 15:39:35   -22.040153c -3.86  -5.43c   -0.0000
iter: 264 15:40:32   -22.040154c -5.75  -4.61c   -0.0000
iter: 265 15:40:40   -22.040154c -5.56  -5.37c   -0.0000
iter: 266 15:41:42   -22.040153c -4.37  -5.33c   -0.0000
iter: 267 15:42:40   -22.040154c -4.98  -4.59c   -0.0000
iter: 268 15:43:26   -22.040153c -4.56  -5.51c   -0.0000
iter: 269 15:43:34   -22.040154c -7.15  -5.61c   -0.0000
iter: 270 15:44:27   -22.040154c -4.67  -4.59c   -0.0000
iter: 271 15:44:35   -22.040154c -5.64  -5.38c   -0.0000
iter: 272 15:45:37   -22.040152c -3.48  -5.14c   -0.0000
iter: 273 15:46:39   -22.040154c -5.17  -5.10c   -0.0000
iter: 274 15:46:46   -22.040154c -5.70  -5.77c   -0.0000
iter: 275 15:47:29   -22.040154c -4.75  -5.32c   -0.0000
iter: 276 15:47:36   -22.040154c -5.57  -5.85c   -0.0000
iter: 277 15:48:42   -22.040153c -3.96  -5.20c   -0.0000
iter: 278 15:49:32   -22.040154c -5.76  -5.78c   -0.0000
iter: 279 15:49:39   -22.040154c -5.77  -5.75c   -0.0000
iter: 280 15:50:22   -22.040151c -3.17  -5.33c   -0.0000
iter: 281 15:52:41   -22.039964c -1.52  -3.44    -0.0000
iter: 282 15:54:54   -22.040153c -5.14  -4.43c   -0.0000
iter: 283 15:55:41   -22.040153c -4.90  -5.29c   -0.0000
iter: 284 15:55:48   -22.040153c -4.97  -5.54c   -0.0000
iter: 285 15:55:56   -22.040153c -5.23  -5.72c   -0.0000
iter: 286 15:56:04   -22.040153c -4.93  -5.34c   -0.0000
iter: 287 15:56:11   -22.040153c -4.22  -5.34c   -0.0000
iter: 288 15:56:19   -22.040153c -5.15  -6.03c   -0.0000
iter: 289 15:57:09   -22.040154c -5.43  -4.72c   -0.0000
iter: 290 15:57:17   -22.040154c -5.03  -5.47c   -0.0000
iter: 291 15:58:22   -22.040154c -4.77  -4.28c   -0.0000
iter: 292 15:59:47   -22.040153c -3.75  -4.48c   -0.0000
iter: 293 16:00:56   -22.040154c -4.98  -6.14c   -0.0000
iter: 294 16:02:29   -22.040153c -4.23  -4.70c   -0.0000
iter: 295 16:03:39   -22.040154c -4.71  -5.87c   -0.0000
iter: 296 16:05:10   -22.040154c -4.39  -4.12c   -0.0000
iter: 297 16:06:19   -22.040154c -4.95  -6.02c   -0.0000
iter: 298 16:07:52   -22.040153c -4.24  -4.38c   -0.0000
iter: 299 16:08:52   -22.040153c -4.18  -5.97c   -0.0000
iter: 300 16:09:00   -22.040153c -3.96  -5.45c   -0.0000
iter: 301 16:10:25   -22.040153c -4.85  -4.43c   -0.0000
iter: 302 16:10:32   -22.040153c -4.66  -5.70c   -0.0000
iter: 303 16:10:40   -22.040153c -5.22  -5.83c   -0.0000
iter: 304 16:10:48   -22.040153c -5.89  -5.35c   -0.0000
iter: 305 16:10:55   -22.040153c -5.56  -5.65c   -0.0000
iter: 306 16:11:53   -22.040153c -4.33  -6.01c   -0.0000
iter: 307 16:12:01   -22.040154c -5.03  -5.48c   -0.0000
iter: 308 16:12:55   -22.040153c -5.07  -5.30c   -0.0000
iter: 309 16:13:02   -22.040154c -5.15  -5.24c   -0.0000
iter: 310 16:13:10   -22.040154c -4.98  -5.41c   -0.0000
iter: 311 16:14:08   -22.040154c -5.27  -5.65c   -0.0000
iter: 312 16:14:15   -22.040154c -6.40  -5.13c   -0.0000
iter: 313 16:14:23   -22.040154c -5.09  -5.30c   -0.0000
iter: 314 16:15:48   -22.040154c -4.37  -4.46c   -0.0000
iter: 315 16:15:55   -22.040154c -5.08  -5.10c   -0.0000
iter: 316 16:17:26   -22.040153c -4.97  -4.57c   -0.0000
iter: 317 16:17:34   -22.040153c -4.20  -5.21c   -0.0000
iter: 318 16:17:42   -22.040154c -5.73  -5.16c   -0.0000
iter: 319 16:17:49   -22.040154c -5.64  -5.29c   -0.0000
iter: 320 16:17:57   -22.040154c -4.94  -5.07c   -0.0000
iter: 321 16:19:39   -22.040153c -4.18  -4.73c   -0.0000
iter: 322 16:20:45   -22.040154c -4.95  -5.54c   -0.0000
iter: 323 16:22:54   -22.040083c -1.85  -4.21c   -0.0000
iter: 324 16:24:57   -22.040153c -4.15  -4.56c   -0.0000
iter: 325 16:25:05   -22.040150c -3.12  -4.72c   -0.0000
iter: 326 16:26:14   -22.040154c -4.70  -6.33c   -0.0000
iter: 327 16:27:50   -22.040153c -3.91  -3.89    -0.0000
iter: 328 16:28:59   -22.040154c -5.13  -5.30c   -0.0000
iter: 329 16:31:42   -22.028556  +0.41  -5.42c   -0.0000
iter: 330 16:34:22   -22.040153  -4.14  -5.33c   -0.0000
iter: 331 16:36:06   -22.040152  -3.41  -5.29c   -0.0000
iter: 332 16:36:14   -22.040153c -3.96  -5.04c   -0.0000
iter: 333 16:37:38   -22.040153c -5.25  -3.77    -0.0000
iter: 334 16:37:46   -22.040153c -4.89  -5.29c   -0.0000
iter: 335 16:37:54   -22.040153c -4.74  -4.89c   -0.0000
iter: 336 16:39:25   -22.040153c -4.13  -5.09c   -0.0000
iter: 337 16:40:55   -22.040153c -4.22  -3.80    -0.0000
iter: 338 16:42:01   -22.040150c -3.01  -4.62c   -0.0000
iter: 339 16:42:08   -22.040153c -4.16  -5.52c   -0.0000
iter: 340 16:43:29   -22.040153c -5.26  -4.69c   -0.0000
iter: 341 16:45:01   -22.040153c -4.78  -4.30c   -0.0000
iter: 342 16:45:09   -22.040153c -4.73  -5.27c   -0.0000
iter: 343 16:45:17   -22.040153c -4.95  -5.89c   -0.0000
iter: 344 16:45:24   -22.040153c -5.69  -6.09c   -0.0000
iter: 345 16:45:32   -22.040153c -5.30  -5.62c   -0.0000
iter: 346 16:45:40   -22.040153c -5.02  -5.51c   -0.0000
iter: 347 16:45:47   -22.040153c -4.66  -5.08c   -0.0000
iter: 348 16:47:16   -22.040153c -3.93  -4.74c   -0.0000
iter: 349 16:47:24   -22.040153c -5.58  -5.37c   -0.0000
iter: 350 16:47:31   -22.040153c -5.45  -5.43c   -0.0000
iter: 351 16:47:39   -22.040153c -5.25  -5.57c   -0.0000
iter: 352 16:47:47   -22.040153c -4.30  -5.58c   -0.0000
iter: 353 16:47:54   -22.040154c -5.57  -6.05c   -0.0000
iter: 354 16:48:02   -22.040154c -6.45  -5.88c   -0.0000
iter: 355 16:48:10   -22.040154c -5.45  -5.56c   -0.0000
iter: 356 16:48:17   -22.040154c -5.19  -5.42c   -0.0000
iter: 357 16:48:25   -22.040153c -4.26  -5.07c   -0.0000
iter: 358 16:48:33   -22.040154c -5.91  -6.13c   -0.0000
iter: 359 16:49:11   -22.040154c -5.27  -5.28c   -0.0000
iter: 360 16:49:19   -22.040154c -5.02  -5.67c   -0.0000
iter: 361 16:50:40   -22.040154c -4.95  -4.98c   -0.0000
iter: 362 16:50:47   -22.040154c -4.61  -5.19c   -0.0000
iter: 363 16:52:08   -22.040154c -4.75  -4.86c   -0.0000
iter: 364 16:52:16   -22.040154c -5.63  -5.07c   -0.0000
iter: 365 16:53:44   -22.040154c -4.25  -5.02c   -0.0000
iter: 366 16:53:52   -22.040154c -4.40  -4.98c   -0.0000
iter: 367 16:55:24   -22.040153c -4.68  -4.70c   -0.0000
iter: 368 16:56:57   -22.040154c -6.00  -3.06    -0.0000
iter: 369 16:57:05   -22.040154c -5.54  -5.51c   -0.0000
iter: 370 16:57:12   -22.040154c -4.93  -5.31c   -0.0000
iter: 371 16:57:20   -22.040154c -5.47  -5.62c   -0.0000
iter: 372 16:57:58   -22.040154c -4.84  -5.38c   -0.0000
iter: 373 16:58:49   -22.040154c -4.59  -5.89c   -0.0000
iter: 374 16:58:56   -22.040153c -4.36  -5.18c   -0.0000
iter: 375 16:59:04   -22.040154c -5.09  -5.90c   -0.0000
iter: 376 16:59:11   -22.040154c -5.51  -5.62c   -0.0000
iter: 377 17:00:18   -22.040154c -4.79  -5.64c   -0.0000
iter: 378 17:00:26   -22.040154c -5.08  -5.18c   -0.0000
iter: 379 17:01:35   -22.040154c -6.34  -6.04c   -0.0000
iter: 380 17:01:43   -22.040153c -4.57  -4.90c   -0.0000
iter: 381 17:01:51   -22.040153c -5.02  -5.11c   -0.0000
iter: 382 17:01:58   -22.040154c -6.40  -5.23c   -0.0000
iter: 383 17:02:06   -22.040154c -6.50  -5.96c   -0.0000
iter: 384 17:02:14   -22.040154c -5.49  -5.32c   -0.0000
iter: 385 17:03:07   -22.040154c -4.97  -5.98c   -0.0000
iter: 386 17:04:01   -22.040154c -5.14  -5.36c   -0.0000
iter: 387 17:04:09   -22.040153c -4.17  -5.39c   -0.0000
iter: 388 17:04:17   -22.040154c -5.86  -6.21c   -0.0000
iter: 389 17:04:24   -22.040154c -7.42c -5.95c   -0.0000

Occupied states converged after 3645 KS and 4155 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:04:25  -14.605155     1.7e-01
iter:   2  17:04:26  -14.596988     1.6e+01
iter:   3  17:04:26  -14.381666     6.5e+02
iter:   4  17:04:27  -14.587996     3.1e+01
iter:   5  17:04:28  -14.592579     1.9e+01
iter:   6  17:04:28  -14.590769     2.5e+01
iter:   7  17:04:29  -14.591052     3.2e+01
iter:   8  17:04:30  -14.427876     5.2e+02
iter:   9  17:04:31  -14.602797     5.1e+00
iter:  10  17:04:31  -14.604322     4.3e-02
iter:  11  17:04:32  -14.602586     3.2e+00
iter:  12  17:04:33  -14.601745     2.2e+00
iter:  13  17:04:34  -14.583620     4.9e+01
iter:  14  17:04:34  -14.600791     6.2e-01
iter:  15  17:04:35  -14.601034     1.8e-01
iter:  16  17:04:36  -14.600591     1.3e+00
iter:  17  17:04:37  -14.599908     3.9e+00
iter:  18  17:04:37  -14.599166     7.5e+00
iter:  19  17:04:38  -14.601651     1.3e-01
iter:  20  17:04:39  -14.601708     8.1e-02
iter:  21  17:04:40  -14.601655     7.2e-01
iter:  22  17:04:40  -14.600655     3.7e+00
iter:  23  17:04:41  -14.601899     2.8e-01
iter:  24  17:04:42  -14.601951     5.9e-02
iter:  25  17:04:42  -14.601790     3.8e-01
iter:  26  17:04:43  -14.600327     4.2e+00
iter:  27  17:04:44  -14.601740     1.7e-01
iter:  28  17:04:45  -14.601787     6.8e-03
iter:  29  17:04:45  -14.601699     1.7e-01
iter:  30  17:04:46  -14.601667     2.4e-01
iter:  31  17:04:47  -14.600579     3.6e+00
iter:  32  17:04:48  -14.601803     2.0e-02
iter:  33  17:04:48  -14.601826     1.1e-02
iter:  34  17:04:49  -14.601869     1.2e-01
iter:  35  17:04:50  -14.601865     2.2e-01
iter:  36  17:04:51  -14.601938     6.3e-02
iter:  37  17:04:51  -14.601928     6.4e-03
iter:  38  17:04:52  -14.601860     1.9e-02
iter:  39  17:04:53  -14.601782     1.1e-01
iter:  40  17:04:53  -14.601800     2.3e-02
iter:  41  17:04:54  -14.601795     5.3e-03
iter:  42  17:04:55  -14.601797     1.2e-02
iter:  43  17:04:56  -14.601812     4.6e-02
iter:  44  17:04:56  -14.601837     3.9e-02
iter:  45  17:04:57  -14.601852     2.3e-02
iter:  46  17:04:58  -14.601869     1.9e-03
iter:  47  17:04:59  -14.601847     1.4e-02
iter:  48  17:04:59  -14.601816     1.4e-02
iter:  49  17:05:00  -14.601774     4.2e-02
iter:  50  17:05:01  -14.601787     2.5e-03
iter:  51  17:05:02  -14.601781     2.0e-03
iter:  52  17:05:02  -14.601768     3.9e-03
iter:  53  17:05:03  -14.601773     1.9e-02
iter:  54  17:05:04  -14.601775     5.7e-02
iter:  55  17:05:05  -14.601795     5.0e-04
iter:  56  17:05:05  -14.601796     1.4e-04

Unoccupied orbitals converged after 56 iterations

Converged after 389 iterations.

Dipole moment: (-0.000016, -0.000606, -0.000023) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.140917)
   1 C  ( 0.000000,  0.000000, -0.140916)
   2 H  ( 0.000000,  0.000000,  0.004611)
   3 H  ( 0.000000,  0.000000,  0.004610)
   4 H  ( 0.000000,  0.000000,  0.004610)
   5 H  ( 0.000000,  0.000000,  0.004610)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +24.701340
Potential:      -26.387992
External:        +0.000000
XC:             -22.998884
Entropy (-ST):   +0.000000
Local:           +0.087412
SIC:             +2.557971
--------------------------
Free energy:    -22.040154
Extrapolated:   -22.040154

Spin contamination: 0.952152 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.60266    1.00000    -30.84924    1.00000
    1    -24.78078    1.00000    -25.04017    1.00000
    2    -21.89533    1.00000    -21.95290    1.00000
    3    -21.00981    1.00000    -20.55922    1.00000
    4    -18.53421    1.00000    -18.52418    1.00000
    5     -3.11444    1.00000    -17.41309    1.00000
    6    -10.11923    0.00000     -5.56273    0.00000
    7     -4.09919    0.00000     -1.48781    0.00000
    8     -1.53123    0.00000     -0.80152    0.00000
    9     -1.28340    0.00000     -0.69969    0.00000
   10     -1.04962    0.00000     -0.21889    0.00000
   11     -0.55448    0.00000      0.16030    0.00000
   12     -0.28879    0.00000      0.40141    0.00000
   13     -0.27958    0.00000      0.57761    0.00000
   14     -0.25808    0.00000      0.58768    0.00000
   15     -0.06348    0.00000      0.59207    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    3    -26.75888    1.00000    4    -22.49358    1.00000
    4    -22.49049    1.00000    3    -22.49358    1.00000
    2    -22.49048    1.00000    1    -22.49343    1.00000
    1    -22.49036    1.00000    2    -22.49342    1.00000
    5    -22.49035    1.00000    5    -22.18247    1.00000
    6    -10.06559    0.00000    0    -22.18231    1.00000
    7     -3.86450    0.00000    6     -4.53621    0.00000
    0     -3.21668    1.00000    8     -0.80499    0.00000
   15     -1.40141    0.00000   11     -0.44491    0.00000
   13     -1.16601    0.00000    7     -0.39155    0.00000
   10     -1.09644    0.00000   13     -0.34610    0.00000
   11     -0.64157    0.00000    9     -0.25454    0.00000
    8     -0.42315    0.00000   10     -0.21893    0.00000
   14     -0.33506    0.00000   15      0.05803    0.00000
    9     -0.27511    0.00000   12      0.22215    0.00000
   12     -0.25823    0.00000   14      0.26547    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    1.892840  -2.130489  -0.237649    1.000  1.000
band:   1    9.831624  -9.972773  -0.141150    1.000  1.000
band:   2    9.831584  -9.972727  -0.141143    1.000  1.000
band:   3   10.705954 -10.925253  -0.219300    1.000  1.000
band:   4    9.831588  -9.972732  -0.141143    1.000  1.000
band:   5    9.831623  -9.972773  -0.141150    1.000  1.000
---------------------------------------------------------
Total       51.925213 -52.946748  -1.021535


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.015875  -9.472861  -0.456986    1.000  1.000
band:   1    9.750440  -9.906060  -0.155620    1.000  1.000
band:   2    9.750441  -9.906061  -0.155620    1.000  1.000
band:   3    9.750434  -9.906051  -0.155617    1.000  1.000
band:   4    9.750433  -9.906050  -0.155617    1.000  1.000
band:   5    9.015943  -9.472918  -0.456975    1.000  1.000
---------------------------------------------------------
Total       57.033565 -58.570000  -1.536435


Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.346     0.346   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.531     0.018   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.155     0.155   0.0% |
 Hartree integrate/restrict:                 0.166     0.166   0.0% |
 Poisson:                                    0.675     0.021   0.0% |
  Communicate from 1D:                       0.125     0.125   0.0% |
  Communicate from 2D:                       0.103     0.103   0.0% |
  Communicate to 1D:                         0.096     0.096   0.0% |
  Communicate to 2D:                         0.177     0.177   0.0% |
  FFT 1D:                                    0.088     0.088   0.0% |
  FFT 2D:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 2.489     2.489   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               34466.523     6.177   0.0% |
 Apply hamiltonian:                          0.105     0.105   0.0% |
 Direct Minimisation step:               34425.510   163.481   0.5% |
  Get Search Direction:                   1046.581  1046.581   3.0% ||
  Gradient unoccupied orbitals:             10.785     4.462   0.0% |
   Apply hamiltonian:                        3.804     3.804   0.0% |
   Orthonormalize:                           2.519     0.013   0.0% |
    calc_s_matrix:                           0.473     0.473   0.0% |
    inverse-cholesky:                        0.153     0.153   0.0% |
    projections:                             0.006     0.006   0.0% |
    rotate_psi_s:                            1.875     1.875   0.0% |
  Inner loop:                            33177.709   372.841   1.1% |
   Density:                                  0.926     0.000   0.0% |
    Atomic density matrices:                 0.298     0.298   0.0% |
    Mix:                                     0.573     0.573   0.0% |
    Multipole moments:                       0.016     0.016   0.0% |
    Pseudo density:                          0.039     0.039   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 25192.141    87.430   0.3% |
    KS e/g grid calculations:             1307.826    36.262   0.1% |
     Apply hamiltonian:                   1271.564  1271.564   3.7% ||
    SIC e/g grid calculations:           23682.309   106.698   0.3% |
     Get Pseudo Potential:               19107.528 19107.528  55.3% |---------------------|
     PAW:                                 4468.083  4468.083  12.9% |----|
    Unitary gradients:                     114.576   114.576   0.3% |
   Hamiltonian:                              9.035     0.003   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.288     0.288   0.0% |
    Hartree integrate/restrict:              0.265     0.265   0.0% |
    New Kinetic Energy:                      1.357     1.357   0.0% |
    Poisson:                                 1.257     0.076   0.0% |
     Communicate from 1D:                    0.213     0.213   0.0% |
     Communicate from 2D:                    0.181     0.181   0.0% |
     Communicate to 1D:                      0.174     0.174   0.0% |
     Communicate to 2D:                      0.324     0.324   0.0% |
     FFT 1D:                                 0.116     0.116   0.0% |
     FFT 2D:                                 0.173     0.173   0.0% |
    XC 3D grid:                              5.844     5.844   0.0% |
    vbar:                                    0.020     0.020   0.0% |
   Unitary matrix:                           1.921     1.921   0.0% |
   Update Kohn-Sham energy:               7600.846     0.192   0.0% |
    Density:                               444.380     0.090   0.0% |
     Atomic density matrices:               43.698    43.698   0.1% |
     Mix:                                  335.929   335.929   1.0% |
     Multipole moments:                     10.143    10.143   0.0% |
     Pseudo density:                        54.520    54.447   0.2% |
      Symmetrize density:                    0.073     0.073   0.0% |
    Hamiltonian:                          7156.273    10.002   0.0% |
     Atomic:                                 0.903     0.889   0.0% |
      XC Correction:                         0.013     0.013   0.0% |
     Calculate atomic Hamiltonians:          1.010     1.010   0.0% |
     Communicate:                          235.694   235.694   0.7% |
     Hartree integrate/restrict:           239.814   239.814   0.7% |
     New Kinetic Energy:                   505.299   505.299   1.5% ||
     Poisson:                             1186.771    59.070   0.2% |
      Communicate from 1D:                 199.237   199.237   0.6% |
      Communicate from 2D:                 183.499   183.499   0.5% |
      Communicate to 1D:                   162.864   162.864   0.5% |
      Communicate to 2D:                   228.277   228.277   0.7% |
      FFT 1D:                              143.743   143.743   0.4% |
      FFT 2D:                              210.082   210.082   0.6% |
     XC 3D grid:                          4948.364  4948.364  14.3% |-----|
     vbar:                                  28.416    28.416   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           26.953     0.139   0.0% |
   calc_s_matrix:                            4.793     4.793   0.0% |
   inverse-cholesky:                         6.990     6.990   0.0% |
   projections:                              0.061     0.061   0.0% |
   rotate_psi_s:                            14.970    14.970   0.0% |
 Initial Localization:                      25.504    25.504   0.1% |
 Inner loop:                                 6.617     0.391   0.0% |
  Energy and gradients:                      4.981     0.029   0.0% |
   KS e/g grid calculations:                 0.110     0.008   0.0% |
    Apply hamiltonian:                       0.102     0.102   0.0% |
   SIC e/g grid calculations:                4.822     0.036   0.0% |
    Get Pseudo Potential:                    3.703     3.703   0.0% |
    PAW:                                     1.083     1.083   0.0% |
   Unitary gradients:                        0.020     0.020   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.245     0.000   0.0% |
   Density:                                  0.063     0.000   0.0% |
    Atomic density matrices:                 0.004     0.004   0.0% |
    Mix:                                     0.050     0.050   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.009     0.009   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.182     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.034     0.034   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.038     0.038   0.0% |
    Poisson:                                 0.208     0.010   0.0% |
     Communicate from 1D:                    0.034     0.034   0.0% |
     Communicate from 2D:                    0.029     0.029   0.0% |
     Communicate to 1D:                      0.031     0.031   0.0% |
     Communicate to 2D:                      0.038     0.038   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.039     0.039   0.0% |
    XC 3D grid:                              0.850     0.850   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.191     0.000   0.0% |
  Orthonormalize:                            0.191     0.000   0.0% |
   calc_s_matrix:                            0.034     0.034   0.0% |
   inverse-cholesky:                         0.105     0.105   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.051     0.051   0.0% |
 SIC e/g grid calculations:                  2.418     0.036   0.0% |
  Get Pseudo Potential:                      1.845     1.845   0.0% |
  PAW:                                       0.538     0.538   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      73.559    73.559   0.2% |
-------------------------------------------------------------------
Total:                                             34543.960 100.0%

Memory usage: 1.31 GiB
Date: Wed Aug 23 17:05:16 2023
