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

User:   aes38@compute-42
Date:   Wed Aug 23 07:29:19 2023
Arch:   x86_64
Pid:    456768
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/eighthext
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/eighthext/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: 329.07 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: 329.07 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 09:12:23   -20.442455  +0.06  -1.84    -0.0000
iter:   2 09:29:20   -21.015555  +1.85  -1.75    -0.0000
iter:   3 09:46:38   -19.743243  +0.00  -14.65c   -0.0000
iter:   4 09:52:45   -20.052406  -0.19  -15.49c   +0.0000
iter:   5 10:23:23   -20.934169  -0.47  -15.25c   -0.0000
iter:   6 10:29:27   -19.938874  -0.34  -15.35c   -0.0000
iter:   7 10:34:58   -20.576551  -0.42  -15.37c   +0.0000
iter:   8 11:00:54   -20.424729  -0.46  -14.80c   -0.0000
iter:   9 11:06:41   -20.380355  -0.15  -15.45c   +0.0000
iter:  10 11:15:11   -20.440799  -0.86  -15.44c   -0.0000
iter:  11 11:41:47   -20.534325  -1.76  -5.26c   -0.0000
iter:  12 11:53:21   -20.546003  -0.19  -4.86c   -0.0000
iter:  13 12:26:23   -20.209912  +1.11  -2.01    -0.0000
iter:  14 13:01:35   -20.863746  +1.05  -14.67c   -0.0000
iter:  15 13:27:56   -20.569364  -0.52  -2.76    +0.0000
iter:  16 13:38:57   -20.571703  -0.84  -4.05c   +0.0000
iter:  17 13:49:32   -20.570404c -0.05  -4.26c   +0.0000
iter:  18 14:00:45   -20.567501c +0.39  -3.68    -0.0000
iter:  19 14:11:31   -20.577661  -0.39  -4.43c   -0.0000
iter:  20 14:22:25   -20.579057  -0.13  -4.24c   -0.0000
iter:  21 14:33:43   -20.564800  +0.57  -3.70    -0.0000
iter:  22 14:43:00   -20.581322  -0.13  -4.09c   -0.0000
iter:  23 14:51:37   -20.584431  -0.78  -5.09c   -0.0000
iter:  24 15:00:15   -20.585262c -1.06  -5.08c   -0.0000
iter:  25 15:07:57   -20.585500c -1.17  -4.12c   +0.0000
iter:  26 15:18:04   -20.585797c -1.61  -4.50c   -0.0000
iter:  27 15:27:16   -20.582019c -0.20  -4.34c   -0.0000
iter:  28 15:37:21   -20.585780c -1.21  -4.51c   -0.0000
iter:  29 15:44:36   -20.586043c -1.95  -4.55c   -0.0000
iter:  30 15:52:16   -20.586067c -1.79  -4.29c   -0.0000
iter:  31 15:59:39   -20.584970c -0.50  -4.72c   -0.0000
iter:  32 16:06:06   -20.586135c -1.44  -4.38c   -0.0000
iter:  33 16:14:51   -20.586257c -1.65  -3.84    -0.0000
iter:  34 16:22:00   -20.586053c -1.06  -4.37c   -0.0000
iter:  35 16:30:58   -20.584924c -0.46  -4.24c   -0.0000
iter:  36 16:38:48   -20.586363c -1.40  -5.13c   -0.0000
iter:  37 16:46:23   -20.586541c -2.41  -3.92    -0.0000
iter:  38 16:53:40   -20.586542c -2.14  -3.60    +0.0000
iter:  39 16:59:19   -20.586461c -1.48  -4.90c   +0.0000
iter:  40 17:07:22   -20.586171c -1.08  -4.01c   +0.0000
iter:  41 17:11:47   -20.586595c -2.61  -5.11c   +0.0000
iter:  42 17:16:48   -20.586608c -3.51  -3.76    +0.0000
iter:  43 17:23:40   -20.586589c -2.40  -4.64c   +0.0000
iter:  44 17:31:28   -20.586515c -1.70  -4.56c   +0.0000
iter:  45 17:39:37   -20.586589c -2.81  -4.15c   +0.0000
iter:  46 17:44:05   -20.586595c -3.91  -4.59c   +0.0000
iter:  47 17:44:48   -20.586593c -3.39  -4.50c   +0.0000
iter:  48 17:45:31   -20.586589c -2.86  -4.35c   +0.0000
iter:  49 17:50:58   -20.586595c -3.30  -4.84c   +0.0000
iter:  50 17:51:42   -20.586597c -4.42  -4.93c   +0.0000
iter:  51 17:52:25   -20.586598c -4.55  -4.95c   +0.0000
iter:  52 17:53:10   -20.586598c -3.87  -4.80c   +0.0000
iter:  53 17:53:53   -20.586595c -3.14  -4.56c   +0.0000
iter:  54 17:54:37   -20.586598c -4.86  -5.31c   +0.0000
iter:  55 17:55:20   -20.586598c -4.96  -5.23c   +0.0000
iter:  56 17:56:04   -20.586598c -4.62  -5.05c   +0.0000
iter:  57 17:56:47   -20.586597c -3.62  -4.90c   +0.0000
iter:  58 17:57:32   -20.586598c -4.86  -5.25c   +0.0000
iter:  59 17:58:17   -20.586598c -5.15  -5.25c   +0.0000
iter:  60 17:59:00   -20.586598c -4.57  -5.08c   +0.0000
iter:  61 18:04:24   -20.586597c -3.67  -4.62c   +0.0000
iter:  62 18:05:08   -20.586598c -4.86  -5.25c   +0.0000
iter:  63 18:05:52   -20.586598c -5.21  -5.44c   +0.0000
iter:  64 18:06:35   -20.586598c -4.92  -5.15c   +0.0000
iter:  65 18:11:39   -20.586597c -3.72  -4.83c   +0.0000
iter:  66 18:12:22   -20.586598c -5.25  -5.53c   +0.0000
iter:  67 18:13:07   -20.586598c -6.34  -5.62c   +0.0000
iter:  68 18:13:50   -20.586598c -5.62  -5.64c   +0.0000
iter:  69 18:15:49   -20.586597c -4.64  -5.74c   +0.0000
iter:  70 18:16:32   -20.586597c -5.24  -5.65c   +0.0000
iter:  71 18:17:15   -20.586597c -5.21  -5.63c   +0.0000
iter:  72 18:22:24   -20.586596c -4.96  -5.25c   +0.0000
iter:  73 18:23:09   -20.586596c -4.50  -5.50c   +0.0000
iter:  74 18:23:53   -20.586596c -5.29  -5.85c   +0.0000
iter:  75 18:24:37   -20.586596c -6.40  -5.62c   +0.0000
iter:  76 18:25:21   -20.586596c -5.53  -5.68c   +0.0000
iter:  77 18:26:05   -20.586596c -4.67  -5.14c   +0.0000
iter:  78 18:32:02   -20.586596c -4.56  -5.01c   +0.0000
iter:  79 18:39:07   -20.586596c -5.47  -4.51c   +0.0000
iter:  80 18:39:49   -20.586596c -4.66  -5.05c   +0.0000
iter:  81 18:46:03   -20.586593c -4.28  -4.81c   +0.0000
iter:  82 18:51:06   -20.586595c -4.66  -5.38c   +0.0000
iter:  83 18:57:19   -20.586596c -4.16  -4.73c   +0.0000
iter:  84 19:03:55   -20.586598c -4.64  -4.92c   +0.0000
iter:  85 19:12:23   -20.586603c -4.22  -4.16c   +0.0000
iter:  86 19:18:38   -20.586600c -4.08  -4.90c   +0.0000
iter:  87 19:27:57   -20.586586c -3.80  -4.72c   +0.0000
iter:  88 19:33:52   -20.586595c -4.49  -4.07c   +0.0000
iter:  89 19:42:24   -20.586603c -3.76  -3.46    +0.0000
iter:  90 19:47:36   -20.586598c -3.81  -4.13c   +0.0000
iter:  91 19:50:46   -20.586589c -4.62  -4.54c   +0.0000
iter:  92 19:52:58   -20.586596c -4.42  -4.62c   +0.0000
iter:  93 19:56:04   -20.586601c -3.56  -4.30c   +0.0000
iter:  94 19:58:10   -20.586598c -3.89  -4.40c   +0.0000
iter:  95 20:01:09   -20.586593c -4.34  -3.98    +0.0000
iter:  96 20:03:21   -20.586597c -6.31  -3.68    +0.0000
iter:  97 20:06:13   -20.586599c -4.58  -4.17c   +0.0000
iter:  98 20:06:25   -20.586599c -4.17  -4.91c   +0.0000
iter:  99 20:08:25   -20.586598c -5.71  -4.92c   +0.0000
iter: 100 20:08:38   -20.586598c -5.14  -5.02c   +0.0000
iter: 101 20:10:17   -20.586597c -5.04  -4.25c   +0.0000
iter: 102 20:12:23   -20.586600c -4.58  -4.82c   +0.0000
iter: 103 20:15:21   -20.586591c -3.77  -4.56c   +0.0000
iter: 104 20:18:31   -20.586596c -4.25  -4.30c   +0.0000
iter: 105 20:20:17   -20.586590c -2.87  -4.44c   +0.0000
iter: 106 20:22:25   -20.586597c -5.66  -4.75c   +0.0000
iter: 107 20:22:38   -20.586597c -6.54  -5.10c   +0.0000
iter: 108 20:24:43   -20.586596c -4.46  -3.76    +0.0000
iter: 109 20:28:12   -20.586476c -1.72  -4.02c   +0.0000
iter: 110 20:31:46   -20.582785c -0.18  -4.54c   +0.0000
iter: 111 20:35:49   -20.569304  +0.42  -4.72c   +0.0000
iter: 112 20:40:01   -20.586577  -3.23  -4.03c   +0.0000
iter: 113 20:41:58   -20.586588  -2.78  -4.50c   +0.0000
iter: 114 20:43:15   -20.586506c -1.65  -3.64    +0.0000
iter: 115 20:44:58   -20.586595c -4.20  -4.56c   +0.0000
iter: 116 20:46:42   -20.586596c -5.04  -4.90c   +0.0000
iter: 117 20:47:55   -20.586600c -3.97  -4.58c   +0.0000
iter: 118 20:49:09   -20.586597c -4.15  -4.69c   +0.0000
iter: 119 20:49:57   -20.586597c -5.39  -6.53c   +0.0000
iter: 120 20:50:05   -20.586597c -5.04  -5.05c   +0.0000
iter: 121 20:51:49   -20.586595c -3.91  -4.14c   +0.0000
iter: 122 20:53:06   -20.586597c -5.03  -4.60c   +0.0000
iter: 123 20:54:59   -20.586598c -3.26  -4.47c   +0.0000
iter: 124 20:56:50   -20.586598c -4.99  -4.18c   +0.0000
iter: 125 20:56:58   -20.586598c -4.50  -4.91c   +0.0000
iter: 126 20:58:00   -20.586598c -4.56  -4.79c   +0.0000
iter: 127 20:59:40   -20.586596c -5.51  -4.49c   +0.0000
iter: 128 21:00:50   -20.586598c -4.96  -5.01c   +0.0000
iter: 129 21:02:03   -20.586600c -5.32  -4.83c   +0.0000
iter: 130 21:04:08   -20.586481c -1.64  -4.32c   +0.0000
iter: 131 21:06:14   -20.586600c -5.77  -4.14c   +0.0000
iter: 132 21:07:28   -20.586596c -3.51  -4.40c   +0.0000
iter: 133 21:09:05   -20.586596c -4.59  -4.50c   +0.0000
iter: 134 21:10:18   -20.586597c -4.08  -4.86c   +0.0000
iter: 135 21:12:02   -20.586599c -3.81  -4.70c   +0.0000
iter: 136 21:13:12   -20.586598c -5.79  -4.91c   +0.0000
iter: 137 21:15:04   -20.586588c -3.44  -3.38    +0.0000
iter: 138 21:16:56   -20.586596c -4.94  -4.22c   +0.0000
iter: 139 21:18:06   -20.586598c -4.35  -4.98c   +0.0000
iter: 140 21:19:44   -20.586599c -4.88  -4.58c   +0.0000
iter: 141 21:21:25   -20.586600c -5.23  -4.30c   +0.0000
iter: 142 21:22:38   -20.586600c -4.35  -4.27c   +0.0000
iter: 143 21:24:23   -20.586596c -3.88  -4.08c   +0.0000
iter: 144 21:26:18   -20.586596c -4.42  -4.27c   +0.0000
iter: 145 21:27:27   -20.586597c -3.53  -4.78c   +0.0000
iter: 146 21:27:35   -20.586598c -4.61  -5.23c   +0.0000
iter: 147 21:29:15   -20.586598c -5.68  -4.40c   +0.0000
iter: 148 21:30:29   -20.586599c -5.23  -4.29c   +0.0000
iter: 149 21:32:21   -20.586597c -4.57  -4.29c   +0.0000
iter: 150 21:34:09   -20.586597c -3.94  -4.17c   +0.0000
iter: 151 21:35:19   -20.586593c -3.24  -5.21c   +0.0000
iter: 152 21:35:26   -20.586596c -4.93  -5.28c   +0.0000
iter: 153 21:36:32   -20.586597c -5.85  -4.95c   +0.0000
iter: 154 21:38:13   -20.586594c -3.87  -4.05c   +0.0000
iter: 155 21:39:26   -20.586597c -5.08  -4.61c   +0.0000
iter: 156 21:41:24   -20.586602c -3.52  -3.83    +0.0000
iter: 157 21:43:08   -20.586598c -5.15  -4.17c   +0.0000
iter: 158 21:43:58   -20.586599c -4.10  -5.24c   +0.0000
iter: 159 21:44:56   -20.586599c -5.84  -5.46c   +0.0000
iter: 160 21:45:04   -20.586599c -4.87  -5.20c   +0.0000
iter: 161 21:45:11   -20.586599c -5.37  -5.71c   +0.0000
iter: 162 21:46:13   -20.586599c -4.01  -4.34c   +0.0000
iter: 163 21:47:15   -20.586600c -4.69  -4.89c   +0.0000
iter: 164 21:47:23   -20.586601c -5.24  -4.97c   +0.0000
iter: 165 21:49:00   -20.586599c -4.54  -4.40c   +0.0000
iter: 166 21:50:16   -20.586598c -5.81  -4.86c   +0.0000
iter: 167 21:51:56   -20.586596c -4.88  -4.37c   +0.0000
iter: 168 21:53:06   -20.586595c -5.18  -4.76c   +0.0000
iter: 169 21:54:11   -20.586600c -4.88  -4.61c   +0.0000
iter: 170 21:55:21   -20.586598c -4.72  -4.33c   +0.0000
iter: 171 21:55:29   -20.586598c -5.41  -5.51c   +0.0000
iter: 172 21:55:37   -20.586598c -5.40  -5.53c   +0.0000
iter: 173 21:55:44   -20.586598c -5.21  -5.18c   +0.0000
iter: 174 21:55:52   -20.586598c -4.74  -5.19c   +0.0000
iter: 175 21:55:59   -20.586598c -5.58  -5.84c   +0.0000
iter: 176 21:56:07   -20.586598c -5.75  -5.47c   +0.0000
iter: 177 21:57:17   -20.586596c -5.42  -4.78c   +0.0000
iter: 178 21:57:24   -20.586596c -4.85  -5.44c   +0.0000
iter: 179 21:57:33   -20.586597c -5.83  -5.67c   +0.0000
iter: 180 21:57:41   -20.586597c -6.51  -5.69c   +0.0000
iter: 181 21:57:48   -20.586597c -5.64  -5.46c   +0.0000
iter: 182 21:59:03   -20.586598c -4.87  -3.84    +0.0000
iter: 183 21:59:11   -20.586598c -5.26  -5.62c   +0.0000
iter: 184 21:59:18   -20.586598c -5.34  -5.64c   +0.0000
iter: 185 21:59:26   -20.586598c -5.56  -5.39c   +0.0000
iter: 186 22:00:43   -20.586595c -5.02  -4.88c   +0.0000
iter: 187 22:00:51   -20.586595c -4.91  -5.41c   +0.0000
iter: 188 22:00:59   -20.586595c -4.82  -5.13c   +0.0000
iter: 189 22:02:08   -20.586594c -4.88  -4.58c   +0.0000
iter: 190 22:03:38   -20.586595c -5.09  -4.27c   +0.0000
iter: 191 22:05:27   -20.586599c -5.27  -4.86c   +0.0000
iter: 192 22:06:42   -20.586598c -3.71  -4.32c   +0.0000
iter: 193 22:08:30   -20.586594c -3.95  -4.61c   +0.0000
iter: 194 22:10:23   -20.586596c -4.93  -4.39c   +0.0000
iter: 195 22:11:36   -20.586597c -4.17  -3.20    +0.0000
iter: 196 22:12:58   -20.586598c -5.09  -4.83c   +0.0000
iter: 197 22:14:11   -20.586598c -5.15  -4.67c   +0.0000
iter: 198 22:16:05   -20.586544c -2.19  -4.08c   +0.0000
iter: 199 22:17:57   -20.586593c -4.15  -4.12c   +0.0000
iter: 200 22:19:10   -20.586598c -4.12  -4.45c   +0.0000
iter: 201 22:21:31   -20.586483c -1.91  -4.41c   +0.0000
iter: 202 22:23:32   -20.586532c -1.91  -4.27c   +0.0000
iter: 203 22:25:37   -20.574621  +0.31  -3.68    +0.0000
iter: 204 22:27:48   -20.586591  -2.91  -4.58c   +0.0000
iter: 205 22:28:46   -20.586598  -4.92  -5.35c   +0.0000
iter: 206 22:28:54   -20.586598c -6.40  -5.62c   +0.0000
iter: 207 22:29:01   -20.586598c -5.45  -5.30c   +0.0000
iter: 208 22:29:09   -20.586598c -5.27  -5.36c   +0.0000
iter: 209 22:29:17   -20.586598c -5.09  -5.10c   +0.0000
iter: 210 22:30:34   -20.586599c -5.58  -4.49c   +0.0000
iter: 211 22:32:22   -20.586600c -3.94  -4.04c   +0.0000
iter: 212 22:34:03   -20.586601c -4.26  -4.70c   +0.0000
iter: 213 22:35:47   -20.586595c -3.40  -3.62    +0.0000
iter: 214 22:37:12   -20.586598c -4.63  -4.76c   +0.0000
iter: 215 22:38:53   -20.586598c -4.19  -4.65c   +0.0000
iter: 216 22:40:07   -20.586598c -5.09  -4.76c   +0.0000
iter: 217 22:41:55   -20.586595c -4.26  -3.92    +0.0000
iter: 218 22:43:08   -20.586597c -5.18  -4.86c   +0.0000
iter: 219 22:44:52   -20.586599c -3.77  -4.02c   +0.0000
iter: 220 22:50:22   -20.586598c -4.55  -4.11c   +0.0000
iter: 221 22:51:28   -20.586596c -3.46  -5.22c   +0.0000
iter: 222 22:52:41   -20.586597c -4.26  -4.80c   +0.0000
iter: 223 22:54:26   -20.586596c -4.55  -4.47c   +0.0000
iter: 224 22:55:35   -20.586597c -4.07  -4.18c   +0.0000
iter: 225 22:57:19   -20.586598c -3.91  -4.25c   +0.0000
iter: 226 22:59:06   -20.586597c -3.84  -4.31c   +0.0000
iter: 227 23:00:12   -20.586591c -3.11  -4.99c   +0.0000
iter: 228 23:01:21   -20.586597c -5.33  -4.99c   +0.0000
iter: 229 23:01:29   -20.586597c -6.23  -5.17c   +0.0000
iter: 230 23:01:36   -20.586597c -5.87  -5.12c   +0.0000
iter: 231 23:03:17   -20.586599c -4.06  -4.45c   +0.0000
iter: 232 23:04:46   -20.586598c -4.42  -4.66c   +0.0000
iter: 233 23:06:51   -20.586452c -2.15  -4.56c   +0.0000
iter: 234 23:08:56   -20.586594c -3.26  -4.41c   +0.0000
iter: 235 23:10:21   -20.586462c -1.71  -3.96    +0.0000
iter: 236 23:11:59   -20.586597c -4.97  -4.72c   +0.0000
iter: 237 23:13:39   -20.586598c -5.99  -4.54c   +0.0000
iter: 238 23:13:47   -20.586598c -5.11  -4.89c   +0.0000
iter: 239 23:15:24   -20.586600c -5.18  -4.58c   +0.0000
iter: 240 23:17:05   -20.586599c -5.03  -4.30c   +0.0000
iter: 241 23:17:13   -20.586599c -4.53  -4.55c   +0.0000
iter: 242 23:19:06   -20.586598c -3.93  -4.70c   +0.0000
iter: 243 23:21:02   -20.586597c -4.16  -4.56c   +0.0000
iter: 244 23:21:09   -20.586596c -3.68  -4.57c   +0.0000
iter: 245 23:22:26   -20.586598c -4.82  -3.57    +0.0000
iter: 246 23:23:33   -20.586598c -6.37  -4.87c   +0.0000
iter: 247 23:25:30   -20.586553c -2.25  -4.92c   +0.0000
iter: 248 23:27:25   -20.586600c -4.49  -2.74    +0.0000
iter: 249 23:28:35   -20.586599c -5.36  -4.92c   +0.0000
iter: 250 23:30:43   -20.585973c -1.15  -3.74    +0.0000
iter: 251 23:32:53   -20.586598c -4.62  -3.91    +0.0000
iter: 252 23:34:08   -20.586596c -3.63  -4.47c   +0.0000
iter: 253 23:35:52   -20.586597c -4.01  -3.97    +0.0000
iter: 254 23:37:09   -20.586598c -4.29  -4.57c   +0.0000
iter: 255 23:38:58   -20.586597c -3.79  -4.11c   +0.0000
iter: 256 23:40:53   -20.586598c -4.80  -4.50c   +0.0000
iter: 257 23:41:56   -20.586596c -3.82  -4.46c   +0.0000
iter: 258 23:43:06   -20.586596c -4.65  -4.64c   +0.0000
iter: 259 23:44:51   -20.586597c -4.46  -4.01c   +0.0000
iter: 260 23:44:59   -20.586597c -4.24  -4.68c   +0.0000
iter: 261 23:46:51   -20.586594c -3.45  -4.97c   +0.0000
iter: 262 23:48:41   -20.586597c -4.65  -3.50    +0.0000
iter: 263 23:50:02   -20.586597c -4.39  -4.05c   +0.0000
iter: 264 23:51:39   -20.586598c -5.44  -3.68    +0.0000
iter: 265 23:51:46   -20.586598c -4.53  -4.98c   +0.0000
iter: 266 23:53:40   -20.586598c -4.57  -4.32c   +0.0000
iter: 267 23:53:48   -20.586598c -5.27  -4.76c   +0.0000
iter: 268 23:55:28   -20.586597c -4.38  -4.42c   +0.0000
iter: 269 23:56:32   -20.586597c -5.15  -3.48    +0.0000
iter: 270 23:58:30   -20.586591c -3.30  -4.09c   +0.0000
iter: 271 00:00:26   -20.586596c -3.99  -4.48c   +0.0000
iter: 272 00:01:39   -20.586595c -3.33  -5.45c   +0.0000
iter: 273 00:01:47   -20.586598c -5.02  -5.17c   +0.0000
iter: 274 00:03:12   -20.586598c -5.24  -2.89    +0.0000
iter: 275 00:04:49   -20.586597c -4.43  -4.36c   +0.0000
iter: 276 00:04:56   -20.586597c -4.82  -5.03c   +0.0000
iter: 277 00:06:30   -20.586595c -4.45  -4.32c   +0.0000
iter: 278 00:08:20   -20.586594c -4.41  -5.06c   +0.0000
iter: 279 00:09:37   -20.586597c -4.21  -4.81c   +0.0000
iter: 280 00:11:30   -20.586601c -4.35  -4.79c   +0.0000
iter: 281 00:13:24   -20.586597c -4.36  -4.74c   +0.0000
iter: 282 00:14:26   -20.586595c -3.09  -4.50c   +0.0000
iter: 283 00:15:40   -20.586597c -5.65  -4.84c   +0.0000
iter: 284 00:15:48   -20.586597c -6.62  -5.30c   +0.0000
iter: 285 00:15:56   -20.586597c -5.63  -5.24c   +0.0000
iter: 286 00:17:09   -20.586598c -4.72  -4.29c   +0.0000
iter: 287 00:19:06   -20.586584c -2.55  -4.14c   +0.0000
iter: 288 00:21:03   -20.586602c -4.91  -4.91c   +0.0000
iter: 289 00:22:16   -20.586588c -3.46  -4.47c   +0.0000
iter: 290 00:23:57   -20.586590c -4.49  -4.65c   +0.0000
iter: 291 00:25:13   -20.586599c -3.56  -4.58c   +0.0000
iter: 292 00:26:54   -20.586601c -3.94  -4.15c   +0.0000
iter: 293 00:28:07   -20.586597c -4.07  -4.30c   +0.0000
iter: 294 00:29:20   -20.586595c -4.10  -4.04c   +0.0000
iter: 295 00:31:21   -20.586507c -3.09  -4.61c   +0.0000
iter: 296 00:33:22   -20.586593c -5.25  -4.81c   +0.0000
iter: 297 00:34:39   -20.586597c -4.81  -4.23c   +0.0000
iter: 298 00:36:26   -20.586605c -4.64  -4.25c   +0.0000
iter: 299 00:38:22   -20.586599c -5.30  -4.37c   +0.0000
iter: 300 00:39:39   -20.586595c -3.92  -4.63c   +0.0000
iter: 301 00:39:47   -20.586595c -5.35  -4.97c   +0.0000
iter: 302 00:41:27   -20.586594c -4.69  -4.32c   +0.0000
iter: 303 00:43:22   -20.586598c -5.00  -4.66c   +0.0000
iter: 304 00:43:30   -20.586597c -4.00  -5.01c   +0.0000
iter: 305 00:43:38   -20.586598c -6.21  -5.65c   +0.0000
iter: 306 00:43:45   -20.586598c -6.83  -5.64c   +0.0000
iter: 307 00:45:38   -20.586599c -3.25  -3.36    +0.0000
iter: 308 00:47:26   -20.586598c -5.08  -4.44c   +0.0000
iter: 309 00:47:34   -20.586598c -5.14  -5.35c   +0.0000
iter: 310 00:47:42   -20.586598c -5.91  -5.29c   +0.0000
iter: 311 00:49:05   -20.586597c -4.56  -5.18c   +0.0000
iter: 312 00:49:13   -20.586597c -6.01  -4.87c   +0.0000
iter: 313 00:51:05   -20.586599c -3.38  -4.22c   +0.0000
iter: 314 00:52:55   -20.586598c -4.63  -4.30c   +0.0000
iter: 315 00:53:03   -20.586598c -3.77  -5.16c   +0.0000
iter: 316 00:53:11   -20.586598c -5.37  -5.88c   +0.0000
iter: 317 00:53:19   -20.586598c -6.49  -5.34c   +0.0000
iter: 318 00:57:10   -20.334365  +1.75  -3.98    +0.0000
iter: 319 01:00:05   -20.586561  -1.99  -4.44c   +0.0000
iter: 320 01:02:37   -20.575339  +0.38  -4.32c   +0.0000
iter: 321 01:05:04   -20.586582  -2.81  -4.04c   +0.0000
iter: 322 01:07:05   -20.586597  -4.53  -4.05c   +0.0000
iter: 323 01:08:12   -20.586597c -4.66  -5.30c   +0.0000
iter: 324 01:09:26   -20.586597c -5.03  -4.56c   +0.0000
iter: 325 01:11:04   -20.586599c -5.99  -4.27c   +0.0000
iter: 326 01:12:58   -20.586598c -5.32  -3.80    +0.0000
iter: 327 01:14:55   -20.586592c -3.15  -4.16c   +0.0000
iter: 328 01:16:54   -20.586595c -5.13  -4.32c   +0.0000
iter: 329 01:18:36   -20.586597c -5.01  -4.83c   +0.0000
iter: 330 01:20:38   -20.586597c -3.50  -4.10c   +0.0000
iter: 331 01:22:40   -20.586596c -3.50  -5.60c   +0.0000
iter: 332 01:24:36   -20.586585c -2.74  -4.79c   +0.0000
iter: 333 01:26:14   -20.586597c -6.38  -4.08c   +0.0000
iter: 334 01:28:08   -20.586597c -4.83  -3.87    +0.0000
iter: 335 01:29:32   -20.586598c -4.99  -4.55c   +0.0000
iter: 336 01:31:27   -20.586597c -3.53  -4.12c   +0.0000
iter: 337 01:32:45   -20.586598c -5.39  -4.53c   +0.0000
iter: 338 01:33:50   -20.586599c -4.99  -5.26c   +0.0000
iter: 339 01:35:09   -20.586599c -5.40  -4.25c   +0.0000
iter: 340 01:36:22   -20.586600c -4.32  -4.91c   +0.0000
iter: 341 01:38:00   -20.586600c -3.97  -4.34c   +0.0000
iter: 342 01:39:57   -20.586602c -4.39  -4.14c   +0.0000
iter: 343 01:41:10   -20.586599c -4.18  -5.26c   +0.0000
iter: 344 01:43:08   -20.586594c -3.63  -4.94c   +0.0000
iter: 345 01:44:22   -20.586594c -4.21  -4.54c   +0.0000
iter: 346 01:45:35   -20.586597c -4.41  -3.70    +0.0000
iter: 347 01:46:55   -20.586599c -4.68  -4.95c   +0.0000
iter: 348 01:47:03   -20.586599c -4.45  -5.06c   +0.0000
iter: 349 01:48:28   -20.586599c -5.15  -4.70c   +0.0000
iter: 350 01:49:46   -20.586598c -4.48  -4.58c   +0.0000
iter: 351 01:50:55   -20.586598c -4.04  -4.75c   +0.0000
iter: 352 01:51:50   -20.586598c -5.32  -4.93c   +0.0000
iter: 353 01:51:58   -20.586598c -5.98  -5.36c   +0.0000
iter: 354 01:52:05   -20.586598c -5.16  -5.61c   +0.0000
iter: 355 01:53:19   -20.586597c -4.39  -4.77c   +0.0000
iter: 356 01:53:27   -20.586597c -4.88  -4.89c   +0.0000
iter: 357 01:55:11   -20.586597c -6.31  -4.41c   +0.0000
iter: 358 01:55:19   -20.586597c -5.77  -5.31c   +0.0000
iter: 359 01:56:32   -20.586597c -5.23  -4.78c   +0.0000
iter: 360 01:56:40   -20.586597c -5.49  -5.22c   +0.0000
iter: 361 01:57:50   -20.586599c -5.27  -4.78c   +0.0000
iter: 362 01:59:04   -20.586598c -5.62  -4.93c   +0.0000
iter: 363 01:59:12   -20.586597c -5.19  -5.57c   +0.0000
iter: 364 01:59:19   -20.586597c -5.49  -5.63c   +0.0000
iter: 365 02:00:49   -20.586597c -4.51  -4.09c   +0.0000
iter: 366 02:02:27   -20.586597c -5.62  -4.60c   +0.0000
iter: 367 02:03:41   -20.586597c -5.80  -4.85c   +0.0000
iter: 368 02:04:43   -20.586597c -6.35  -4.42c   +0.0000
iter: 369 02:04:51   -20.586597c -5.55  -5.67c   +0.0000
iter: 370 02:06:04   -20.586597c -5.82  -4.84c   +0.0000
iter: 371 02:07:06   -20.586597c -4.55  -4.94c   +0.0000
iter: 372 02:07:14   -20.586597c -5.42  -6.10c   +0.0000
iter: 373 02:07:21   -20.586597c -5.93  -5.91c   +0.0000
iter: 374 02:07:29   -20.586597c -5.77  -6.10c   +0.0000
iter: 375 02:07:37   -20.586597c -5.57  -5.85c   +0.0000
iter: 376 02:07:44   -20.586597c -5.41  -5.91c   +0.0000
iter: 377 02:07:52   -20.586597c -6.55  -6.63c   +0.0000
iter: 378 02:08:01   -20.586597c -6.47  -6.31c   +0.0000
iter: 379 02:08:09   -20.586597c -5.75  -5.82c   +0.0000
iter: 380 02:08:16   -20.586597c -5.56  -5.54c   +0.0000
iter: 381 02:08:24   -20.586597c -4.84  -4.98c   +0.0000
iter: 382 02:10:11   -20.586598c -4.48  -4.34c   +0.0000
iter: 383 02:10:18   -20.586597c -3.74  -4.66c   +0.0000
iter: 384 02:12:04   -20.586592c -3.18  -4.50c   +0.0000
iter: 385 02:13:36   -20.586597c -4.82  -4.48c   +0.0000
iter: 386 02:15:21   -20.586598c -3.94  -4.98c   +0.0000
iter: 387 02:16:49   -20.586599c -4.26  -3.09    +0.0000
iter: 388 02:18:39   -20.586599c -4.16  -3.94    +0.0000
iter: 389 02:19:54   -20.586596c -3.76  -4.84c   +0.0000
iter: 390 02:20:01   -20.586597c -5.02  -4.95c   +0.0000
iter: 391 02:21:46   -20.586597c -3.87  -4.61c   +0.0000
iter: 392 02:23:15   -20.586598c -5.20  -3.83    +0.0000
iter: 393 02:24:56   -20.586597c -3.77  -4.32c   +0.0000
iter: 394 02:26:28   -20.586597c -4.60  -4.48c   +0.0000
iter: 395 02:28:13   -20.586597c -4.14  -4.39c   +0.0000
iter: 396 02:29:35   -20.586596c -4.10  -4.95c   +0.0000
iter: 397 02:29:43   -20.586597c -4.80  -4.92c   +0.0000
iter: 398 02:31:24   -20.586596c -4.86  -4.81c   +0.0000
iter: 399 02:32:49   -20.586597c -5.13  -5.34c   +0.0000
iter: 400 02:32:57   -20.586597c -4.53  -4.94c   +0.0000
iter: 401 02:33:04   -20.586597c -5.58  -5.12c   +0.0000
iter: 402 02:34:43   -20.586596c -4.21  -4.64c   +0.0000
iter: 403 02:36:16   -20.586596c -5.30  -4.61c   +0.0000
iter: 404 02:36:24   -20.586596c -5.90  -4.92c   +0.0000
iter: 405 02:37:53   -20.586596c -5.86  -4.04c   +0.0000
iter: 406 02:38:01   -20.586596c -5.83  -4.92c   +0.0000
iter: 407 02:39:27   -20.586597c -5.32  -3.61    +0.0000
iter: 408 02:40:56   -20.586598c -5.91  -4.68c   +0.0000
iter: 409 02:42:23   -20.586598c -5.00  -4.19c   +0.0000
iter: 410 02:42:30   -20.586598c -5.24  -5.24c   +0.0000
iter: 411 02:42:38   -20.586598c -5.25  -4.97c   +0.0000
iter: 412 02:44:44   -20.586521c -2.72  -4.76c   +0.0000
iter: 413 02:46:50   -20.586593c -2.96  -4.97c   +0.0000
iter: 414 02:48:35   -20.584860c -0.52  -4.93c   +0.0000
iter: 415 02:50:21   -20.586598c -5.95  -4.45c   +0.0000
iter: 416 02:51:46   -20.586597c -6.37  -4.90c   +0.0000
iter: 417 02:53:12   -20.586596c -6.03  -4.70c   +0.0000
iter: 418 02:54:53   -20.586598c -4.23  -4.84c   +0.0000
iter: 419 02:56:14   -20.586598c -5.56  -5.01c   +0.0000
iter: 420 02:57:45   -20.586597c -4.57  -3.49    +0.0000
iter: 421 02:59:47   -20.586576c -2.47  -5.11c   +0.0000
iter: 422 03:01:49   -20.586599c -4.43  -5.07c   +0.0000
iter: 423 03:03:41   -20.586586c -2.69  -4.44c   +0.0000
iter: 424 03:03:49   -20.586596c -5.51  -5.10c   +0.0000
iter: 425 03:03:57   -20.586596c -6.22  -5.93c   +0.0000
iter: 426 03:04:04   -20.586596c -5.75  -5.57c   +0.0000
iter: 427 03:04:12   -20.586596c -6.26  -5.88c   +0.0000
iter: 428 03:05:10   -20.586597c -5.90  -5.19c   +0.0000
iter: 429 03:05:17   -20.586597c -6.28  -5.75c   +0.0000
iter: 430 03:06:12   -20.586596c -6.33  -5.43c   +0.0000
iter: 431 03:06:19   -20.586596c -6.30  -5.72c   +0.0000
iter: 432 03:06:27   -20.586596c -6.26  -5.62c   +0.0000
iter: 433 03:06:35   -20.586596c -6.18  -5.88c   +0.0000
iter: 434 03:06:42   -20.586596c -5.87  -5.72c   +0.0000
iter: 435 03:08:00   -20.586596c -5.16  -5.23c   +0.0000
iter: 436 03:09:05   -20.586595c -4.94  -5.23c   +0.0000
iter: 437 03:10:19   -20.586597c -4.58  -3.63    +0.0000
iter: 438 03:10:27   -20.586597c -6.05  -5.76c   +0.0000
iter: 439 03:10:35   -20.586597c -5.38  -5.45c   +0.0000
iter: 440 03:11:37   -20.586596c -4.78  -4.50c   +0.0000
iter: 441 03:12:47   -20.586597c -5.60  -5.17c   +0.0000
iter: 442 03:12:55   -20.586597c -4.81  -5.81c   +0.0000
iter: 443 03:13:03   -20.586597c -6.50  -6.18c   +0.0000
iter: 444 03:13:10   -20.586597c -7.91c -6.25c   +0.0000

Occupied states converged after 7276 KS and 7897 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:13:11  -16.723875     1.6e+00
iter:   2  03:13:12  -16.759773     4.1e+00
iter:   3  03:13:12  -16.764559     2.8e+00
iter:   4  03:13:13  -16.783229     4.9e-01
iter:   5  03:13:14  -16.784880     2.9e-01
iter:   6  03:13:15  -16.784682     5.8e-01
iter:   7  03:13:15  -16.787401     3.7e-01
iter:   8  03:13:16  -16.789498     4.4e-01
iter:   9  03:13:17  -16.790278     2.5e-01
iter:  10  03:13:17  -16.790968     1.1e-01
iter:  11  03:13:18  -16.793357     6.2e-01
iter:  12  03:13:19  -16.794406     9.9e-01
iter:  13  03:13:20  -16.794528     7.9e-02
iter:  14  03:13:20  -16.794829     2.7e-02
iter:  15  03:13:21  -16.795747     1.6e-01
iter:  16  03:13:22  -16.797576     2.2e-01
iter:  17  03:13:23  -16.799469     2.8e+00
iter:  18  03:13:23  -16.800043     1.9e-02
iter:  19  03:13:24  -16.799999     2.7e-03
iter:  20  03:13:25  -16.800442     1.2e-02
iter:  21  03:13:26  -16.801248     7.9e-02
iter:  22  03:13:26  -16.801536     1.2e-02
iter:  23  03:13:27  -16.802038     5.0e-03
iter:  24  03:13:28  -16.802766     6.8e-03
iter:  25  03:13:28  -16.803615     5.7e-02
iter:  26  03:13:29  -16.804579     2.0e-01
iter:  27  03:13:30  -16.804263     3.0e-03
iter:  28  03:13:31  -16.804232     1.9e-03
iter:  29  03:13:31  -16.804334     1.5e-02
iter:  30  03:13:32  -16.804527     7.4e-03
iter:  31  03:13:33  -16.804707     2.0e-03
iter:  32  03:13:34  -16.804853     4.5e-04

Unoccupied orbitals converged after 32 iterations

Converged after 444 iterations.

Dipole moment: (0.000101, 0.000016, -0.000195) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.156273)
   1 C  ( 0.000000,  0.000000, -0.156273)
   2 H  ( 0.000000,  0.000000,  0.006758)
   3 H  ( 0.000000,  0.000000,  0.006758)
   4 H  ( 0.000000,  0.000000,  0.006759)
   5 H  ( 0.000000,  0.000000,  0.006758)

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

Kinetic:        +23.847420
Potential:      -24.698865
External:        +0.000000
XC:             -22.525913
Entropy (-ST):   +0.000000
Local:           +0.087075
SIC:             +2.703686
--------------------------
Free energy:    -20.586597
Extrapolated:   -20.586597

Spin contamination: 1.001785 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.42765    1.00000    -31.69300    1.00000
    1    -25.55734    1.00000    -25.91169    1.00000
    2    -22.69949    1.00000    -22.77912    1.00000
    3    -21.79931    1.00000    -21.41158    1.00000
    4    -19.31616    1.00000    -19.34399    1.00000
    5     -1.70661    1.00000    -18.28289    1.00000
    6    -10.95028    0.00000     -6.42195    0.00000
    7     -4.89605    0.00000     -1.94734    0.00000
    8     -2.40516    0.00000     -1.27160    0.00000
    9     -1.82689    0.00000     -1.07493    0.00000
   10     -1.69095    0.00000     -0.40651    0.00000
   11     -1.23828    0.00000     -0.18914    0.00000
   12     -0.65403    0.00000      0.41006    0.00000
   13     -0.56062    0.00000      0.54075    0.00000
   14     -0.36680    0.00000      0.55314    0.00000
   15     -0.31509    0.00000      0.57791    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
    1    -27.58166    1.00000    1    -23.33973    1.00000
    3    -23.30220    1.00000    3    -23.33973    1.00000
    0    -23.30220    1.00000    4    -23.33972    1.00000
    2    -23.30219    1.00000    2    -23.33971    1.00000
    4    -23.30219    1.00000    5    -23.03170    1.00000
   12    -10.38917    0.00000    0    -23.03169    1.00000
   13     -4.75404    0.00000    6     -6.41568    0.00000
   10     -2.35835    0.00000    7     -1.53672    0.00000
    8     -1.85009    0.00000    9     -0.95959    0.00000
    5     -1.71612    1.00000    8     -0.72504    0.00000
   11     -1.64743    0.00000   10     -0.35940    0.00000
    7     -1.34134    0.00000   14     -0.14072    0.00000
    9     -0.85914    0.00000   15      0.13045    0.00000
    6     -0.85914    0.00000   11      0.22138    0.00000
   14     -0.44398    0.00000   12      0.26958    0.00000
   15     -0.40146    0.00000   13      0.28613    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.802154  -9.937429  -0.135274    1.000  1.000
band:   1   10.731804 -10.951281  -0.219477    1.000  1.000
band:   2    9.802161  -9.937435  -0.135274    1.000  1.000
band:   3    9.802154  -9.937428  -0.135274    1.000  1.000
band:   4    9.802162  -9.937436  -0.135274    1.000  1.000
band:   5    1.471561  -1.871650  -0.400089    1.000  1.000
---------------------------------------------------------
Total       51.411996 -52.572659  -1.160663


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.020871  -9.477925  -0.457053    1.000  1.000
band:   1    9.770314  -9.927543  -0.157229    1.000  1.000
band:   2    9.770315  -9.927545  -0.157230    1.000  1.000
band:   3    9.770313  -9.927542  -0.157229    1.000  1.000
band:   4    9.770315  -9.927545  -0.157230    1.000  1.000
band:   5    9.020877  -9.477929  -0.457052    1.000  1.000
---------------------------------------------------------
Total       57.123006 -58.666029  -1.543023


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.343     0.343   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.525     0.021   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:                                0.153     0.153   0.0% |
 Hartree integrate/restrict:                 0.218     0.218   0.0% |
 Poisson:                                    0.770     0.071   0.0% |
  Communicate from 1D:                       0.121     0.121   0.0% |
  Communicate from 2D:                       0.106     0.106   0.0% |
  Communicate to 1D:                         0.114     0.114   0.0% |
  Communicate to 2D:                         0.151     0.151   0.0% |
  FFT 1D:                                    0.077     0.077   0.0% |
  FFT 2D:                                    0.131     0.131   0.0% |
 XC 3D grid:                                 3.337     3.337   0.0% |
 vbar:                                       0.025     0.025   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               70971.068    13.045   0.0% |
 Apply hamiltonian:                          0.108     0.108   0.0% |
 Direct Minimisation step:               70925.249   190.202   0.3% |
  Get Search Direction:                   1117.889  1117.889   1.6% ||
  Gradient unoccupied orbitals:              6.228     2.568   0.0% |
   Apply hamiltonian:                        2.233     2.233   0.0% |
   Orthonormalize:                           1.427     0.007   0.0% |
    calc_s_matrix:                           0.268     0.268   0.0% |
    inverse-cholesky:                        0.071     0.071   0.0% |
    projections:                             0.003     0.003   0.0% |
    rotate_psi_s:                            1.077     1.077   0.0% |
  Inner loop:                            69582.596   640.162   0.9% |
   Density:                                  8.544     0.001   0.0% |
    Atomic density matrices:                 1.992     1.992   0.0% |
    Mix:                                     5.671     5.671   0.0% |
    Multipole moments:                       0.344     0.344   0.0% |
    Pseudo density:                          0.536     0.535   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                 52904.277   180.414   0.3% |
    KS e/g grid calculations:             2969.819    80.901   0.1% |
     Apply hamiltonian:                   2888.918  2888.918   4.1% |-|
    SIC e/g grid calculations:           49509.302   183.017   0.3% |
     Get Pseudo Potential:               40736.221 40736.221  57.3% |----------------------|
     PAW:                                 8590.065  8590.065  12.1% |----|
    Unitary gradients:                     244.742   244.742   0.3% |
   Hamiltonian:                             90.635     0.059   0.0% |
    Atomic:                                  0.005     0.005   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.006     0.006   0.0% |
    Communicate:                             3.315     3.315   0.0% |
    Hartree integrate/restrict:              2.856     2.856   0.0% |
    New Kinetic Energy:                     10.774    10.774   0.0% |
    Poisson:                                14.475     0.761   0.0% |
     Communicate from 1D:                    2.469     2.469   0.0% |
     Communicate from 2D:                    2.777     2.777   0.0% |
     Communicate to 1D:                      2.004     2.004   0.0% |
     Communicate to 2D:                      3.118     3.118   0.0% |
     FFT 1D:                                 1.354     1.354   0.0% |
     FFT 2D:                                 1.991     1.991   0.0% |
    XC 3D grid:                             58.921    58.921   0.1% |
    vbar:                                    0.224     0.224   0.0% |
   Unitary matrix:                           3.464     3.464   0.0% |
   Update Kohn-Sham energy:              15935.513     0.363   0.0% |
    Density:                               998.215     0.220   0.0% |
     Atomic density matrices:              101.490   101.490   0.1% |
     Mix:                                  761.697   761.697   1.1% |
     Multipole moments:                     28.256    28.256   0.0% |
     Pseudo density:                       106.552   106.380   0.1% |
      Symmetrize density:                    0.171     0.171   0.0% |
    Hamiltonian:                         14936.935    20.102   0.0% |
     Atomic:                                 1.760     1.721   0.0% |
      XC Correction:                         0.039     0.039   0.0% |
     Calculate atomic Hamiltonians:          2.073     2.073   0.0% |
     Communicate:                          484.828   484.828   0.7% |
     Hartree integrate/restrict:           502.812   502.812   0.7% |
     New Kinetic Energy:                  1163.327  1163.327   1.6% ||
     Poisson:                             2458.309   129.922   0.2% |
      Communicate from 1D:                 420.439   420.439   0.6% |
      Communicate from 2D:                 395.759   395.759   0.6% |
      Communicate to 1D:                   339.159   339.159   0.5% |
      Communicate to 2D:                   474.817   474.817   0.7% |
      FFT 1D:                              278.603   278.603   0.4% |
      FFT 2D:                              419.610   419.610   0.6% |
     XC 3D grid:                         10246.527 10246.527  14.4% |-----|
     vbar:                                  57.197    57.197   0.1% |
   projections:                              0.002     0.002   0.0% |
  Orthonormalize:                           28.333     0.150   0.0% |
   calc_s_matrix:                            4.617     4.617   0.0% |
   inverse-cholesky:                         7.589     7.589   0.0% |
   projections:                              0.089     0.089   0.0% |
   rotate_psi_s:                            15.888    15.888   0.0% |
 Initial Localization:                      23.496    23.496   0.0% |
 Inner loop:                                 6.596     0.388   0.0% |
  Energy and gradients:                      4.953     0.029   0.0% |
   KS e/g grid calculations:                 0.114     0.009   0.0% |
    Apply hamiltonian:                       0.105     0.105   0.0% |
   SIC e/g grid calculations:                4.790     0.036   0.0% |
    Get Pseudo Potential:                    3.653     3.653   0.0% |
    PAW:                                     1.100     1.100   0.0% |
   Unitary gradients:                        0.021     0.021   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.254     0.000   0.0% |
   Density:                                  0.069     0.000   0.0% |
    Atomic density matrices:                 0.007     0.007   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.012     0.012   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.185     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:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.039     0.039   0.0% |
    Poisson:                                 0.210     0.011   0.0% |
     Communicate from 1D:                    0.035     0.035   0.0% |
     Communicate from 2D:                    0.032     0.032   0.0% |
     Communicate to 1D:                      0.030     0.030   0.0% |
     Communicate to 2D:                      0.038     0.038   0.0% |
     FFT 1D:                                 0.024     0.024   0.0% |
     FFT 2D:                                 0.040     0.040   0.0% |
    XC 3D grid:                              0.853     0.853   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.158     0.000   0.0% |
  Orthonormalize:                            0.158     0.000   0.0% |
   calc_s_matrix:                            0.017     0.017   0.0% |
   inverse-cholesky:                         0.090     0.090   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.050     0.050   0.0% |
 SIC e/g grid calculations:                  2.417     0.035   0.0% |
  Get Pseudo Potential:                      1.831     1.831   0.0% |
  PAW:                                       0.550     0.550   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      89.664    89.664   0.1% |
-------------------------------------------------------------------
Total:                                             71065.602 100.0%

Memory usage: 1.65 GiB
Date: Thu Aug 24 03:13:45 2023
