
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-90
Date:   Fri Oct 13 14:33:48 2023
Arch:   x86_64
Pid:    68158
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fourthext/7
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: TPSS

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 1e-06 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 grid
  Using the TPSS 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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 124.95 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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}

Input parameters:
  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}

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 1e-06 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.)

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
 

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.99 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:34:25   -13.693494  -0.65  -3.55    -0.0000          13
iter:   2 14:34:40   -13.697552  +0.25  -4.47c   -0.0000          11
iter:   3 14:34:59   -13.702766  +0.33  -3.70    -0.0000          12
iter:   4 14:35:11   -13.710991  -0.40  -4.09c   -0.0000           9
iter:   5 14:35:24   -13.712209  -0.23  -3.98    -0.0000           9
iter:   6 14:35:38   -13.712655c -0.18  -3.92    -0.0000           9
iter:   7 14:35:48   -13.714556c -0.18  -3.26    -0.0000           7
iter:   8 14:36:02   -13.716229c -0.56  -3.77    -0.0000           9
iter:   9 14:36:10   -13.715907c -0.50  -4.35c   -0.0000           5
iter:  10 14:36:23   -13.714890c -0.59  -4.29c   -0.0000           9
iter:  11 14:36:35   -13.711945c -0.33  -4.10c   -0.0000           9
iter:  12 14:36:41   -13.714090c -0.56  -4.31c   -0.0000           4
iter:  13 14:36:50   -13.714608c -0.76  -3.81    -0.0000           6
iter:  14 14:36:59   -13.713126c -0.60  -4.11c   -0.0000           7
iter:  15 14:37:09   -13.712360c -0.85  -4.55c   -0.0000           7
iter:  16 14:37:15   -13.711778c -0.88  -4.32c   +0.0000           4
iter:  17 14:37:24   -13.711615c -0.87  -3.71    -0.0000           6
iter:  18 14:37:29   -13.711636c -1.09  -4.39c   -0.0000           4
iter:  19 14:37:38   -13.711797c -1.19  -4.43c   +0.0000           6
iter:  20 14:37:42   -13.711654c -1.03  -3.42    +0.0000           3
iter:  21 14:37:51   -13.711600c -1.14  -3.50    +0.0000           6
iter:  22 14:37:57   -13.711496c -1.32  -4.39c   +0.0000           4
iter:  23 14:38:06   -13.711430c -1.64  -4.29c   +0.0000           6
iter:  24 14:38:11   -13.711333c -1.70  -4.25c   +0.0000           3
iter:  25 14:38:13   -13.711260c -1.61  -4.09c   +0.0000           1
iter:  26 14:38:21   -13.711221c -1.62  -4.61c   +0.0000           6
iter:  27 14:38:27   -13.711224c -1.72  -4.56c   +0.0000           4
iter:  28 14:38:34   -13.711158c -1.59  -3.60    +0.0000           5
iter:  29 14:38:42   -13.711090c -1.48  -4.11c   +0.0000           6
iter:  30 14:38:44   -13.711155c -1.65  -4.22c   +0.0000           1
iter:  31 14:38:53   -13.711137c -1.65  -4.24c   +0.0000           6
iter:  32 14:38:54   -13.711033c -1.64  -4.07c   +0.0000           1
iter:  33 14:39:04   -13.711004c -1.75  -4.19c   +0.0000           7
iter:  34 14:39:06   -13.711003c -1.73  -4.19c   +0.0000           1
iter:  35 14:39:14   -13.710970c -1.80  -4.73c   +0.0000           6
iter:  36 14:39:23   -13.710892c -1.54  -4.54c   +0.0000           6
iter:  37 14:39:32   -13.710886c -1.57  -4.55c   +0.0000           6
iter:  38 14:39:40   -13.710922c -1.65  -4.55c   -0.0000           6
iter:  39 14:39:49   -13.710813c -1.47  -4.43c   +0.0000           6
iter:  40 14:39:58   -13.710658c -1.20  -4.44c   +0.0000           6
iter:  41 14:40:07   -13.710288c -0.88  -4.02c   +0.0000           6
iter:  42 14:40:19   -13.709173c -0.52  -2.92    +0.0000           9
iter:  43 14:40:33   -13.704355  +0.04  -2.94    +0.0000           9
iter:  44 14:40:51   -13.666616  +0.92  -4.22c   +0.0000          12
iter:  45 14:41:05   -13.288929  +1.26  -2.50    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 14:41:25   -13.672538  +0.71  -4.45c   +0.0000           7
iter:  47 14:41:33   -13.711847  +0.52  -4.07c   +0.0000           6
iter:  48 14:41:40   -13.716828  +0.48  -4.34c   +0.0000           5
iter:  49 14:41:49   -13.716579  +0.49  -4.11c   +0.0000           5
iter:  50 14:41:57   -13.618961  +1.19  -4.06c   +0.0000           6
iter:  51 14:42:14   -13.109125  +1.74  -1.71    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 14:42:38   -13.153354  +1.15  -4.04c   -0.0000          11
iter:  53 14:42:52   -13.156410  +1.47  -3.19    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 14:43:11   -13.736555  +0.81  -3.20    +0.0000           6
iter:  55 14:43:23   -13.826207  +0.81  -4.04c   +0.0000           8
iter:  56 14:43:34   -13.802895  +1.29  -4.27c   +0.0000           8
iter:  57 14:43:45   -13.816681  +0.95  -4.47c   +0.0000           8
iter:  58 14:43:57   -13.671220  +1.50  -3.92    +0.0000           9
iter:  59 14:44:09   -13.616529  +1.63  -4.21c   +0.0000           8
iter:  60 14:44:22   -13.697995  +1.72  -4.20c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 14:44:58   -12.699469  +1.58  -3.46    +0.0000          20
iter:  62 14:45:38   -12.252176  +1.73  -3.16    +0.0000          29
iter:  63 14:46:09   -12.859857  +1.62  -2.96    +0.0000          23
iter:  64 14:46:42   -12.806975  +1.90  -4.58c   +0.0000          24
iter:  65 14:47:11   -13.137913  +1.66  -3.21    +0.0000          19
iter:  66 14:47:50   -13.075723  +1.63  -4.39c   +0.0000          29
iter:  67 14:48:20   -13.162288  +1.47  -3.98    -0.0000          21
iter:  68 14:48:50   -13.108166  +1.46  -3.08    -0.0000          21
iter:  69 14:49:20   -12.321764  +1.59  -2.06    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 14:49:50   -13.259667  +1.62  -3.70    +0.0000          13
iter:  71 14:50:08   -13.362063  +1.47  -3.77    +0.0000          13
iter:  72 14:50:32   -13.489813  +1.26  -4.87c   -0.0000          17
iter:  73 14:50:54   -13.533498  +1.49  -4.65c   -0.0000          15
iter:  74 14:51:27   -13.598100  +1.24  -5.19c   -0.0000          23
iter:  75 14:51:52   -13.604884  +1.21  -4.55c   -0.0000          15
iter:  76 14:52:57   -13.638792  +0.85  -4.80c   -0.0000          16
iter:  77 14:53:18   -13.647241  +0.81  -4.73c   -0.0000          15
iter:  78 14:53:37   -13.646722  +0.82  -5.15c   -0.0000          14
iter:  79 14:53:59   -13.671545  +0.56  -4.94c   -0.0000          15
iter:  80 14:56:22   -13.669311  +1.03  -1.71    -0.0000         101
iter:  81 14:56:53   -13.641094  +1.17  -4.49c   -0.0000          13
iter:  82 14:57:00   -13.687159  +0.66  -3.71    -0.0000           5
iter:  83 14:57:13   -13.680383  +1.00  -3.58    -0.0000           9
iter:  84 14:57:22   -13.705502  -0.09  -4.56c   -0.0000           6
iter:  85 14:57:29   -13.707465  -0.54  -4.36c   -0.0000           5
iter:  86 14:57:38   -13.701824  +0.28  -4.30c   -0.0000           6
iter:  87 14:57:47   -13.701431  +0.34  -2.86    -0.0000           5
iter:  88 14:57:56   -13.705863  +0.11  -2.76    -0.0000           6
iter:  89 14:58:04   -13.709426  -0.03  -3.34    -0.0000           6
iter:  90 14:58:13   -13.711652  -0.19  -3.98    -0.0000           6
iter:  91 14:58:23   -13.712127c -0.10  -3.50    -0.0000           6
iter:  92 14:58:33   -13.709022c +0.13  -4.32c   -0.0000           7
iter:  93 14:58:42   -13.711250c -0.15  -3.21    -0.0000           6
iter:  94 14:58:50   -13.712152c -0.41  -3.45    -0.0000           6
iter:  95 14:58:59   -13.705826  +0.23  -2.49    -0.0000           6
iter:  96 14:59:07   -13.711802  -0.19  -4.04c   -0.0000           6
iter:  97 14:59:17   -13.713168  +0.01  -4.01c   -0.0000           7
iter:  98 14:59:27   -13.713060c +0.04  -3.47    -0.0000           7
iter:  99 14:59:34   -13.713546c -0.35  -3.02    -0.0000           5
iter: 100 14:59:44   -13.711635c -0.04  -3.73    -0.0000           7
iter: 101 14:59:56   -13.711475c -0.26  -4.89c   -0.0000           8
iter: 102 15:00:06   -13.711652c -0.41  -3.32    -0.0000           7
iter: 103 15:00:16   -13.711680c -0.40  -4.10c   -0.0000           7
iter: 104 15:00:24   -13.711398c -0.15  -3.60    -0.0000           6
iter: 105 15:00:34   -13.708731c +0.17  -3.77    -0.0000           7
iter: 106 15:00:44   -13.712635c -0.76  -4.51c   -0.0000           7
iter: 107 15:00:52   -13.713303  -0.54  -3.84    -0.0000           6
iter: 108 15:01:01   -13.712063c -0.12  -3.49    -0.0000           6
iter: 109 15:01:09   -13.710919c -0.05  -3.68    -0.0000           6
iter: 110 15:01:21   -13.705835  +0.11  -4.41c   -0.0000           8
iter: 111 15:01:29   -13.711654  -0.18  -3.92    -0.0000           5
iter: 112 15:01:37   -13.713094  -0.29  -4.67c   -0.0000           6
iter: 113 15:01:47   -13.711262c -0.14  -4.60c   -0.0000           7
iter: 114 15:01:57   -13.704706  +0.19  -3.98    -0.0000           7
iter: 115 15:02:07   -13.694214  +0.46  -3.65    -0.0000           7
iter: 116 15:04:28   -13.348187  +1.82  -1.81    -0.0000         101
iter: 117 15:06:09   -13.765244  +1.48  -1.68    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 15:06:30   -13.711514  +0.26  -3.69    +0.0000           6
iter: 119 15:06:39   -13.715041  -0.30  -3.86    +0.0000           6
iter: 120 15:06:49   -13.714280c -0.08  -4.77c   +0.0000           7
iter: 121 15:06:59   -13.714842c -0.43  -5.03c   +0.0000           7
iter: 122 15:07:10   -13.713944c -0.25  -4.84c   +0.0000           7
iter: 123 15:07:23   -13.712604c -0.06  -4.74c   +0.0000           7
iter: 124 15:07:33   -13.703956  +0.49  -3.92    +0.0000           7
iter: 125 15:07:49   -13.604763  +1.19  -4.88c   -0.0000          10
iter: 126 15:08:04   -13.191206  +1.75  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 15:08:23   -13.069488  +1.20  -3.78    -0.0000           8
iter: 128 15:08:35   -13.122441  +1.40  -3.41    -0.0000           8
iter: 129 15:08:49   -13.240635  +1.22  -4.53c   +0.0000          10
iter: 130 15:09:09   -12.934205  +1.60  -5.46c   -0.0000          14
iter: 131 15:09:50   -12.161345  +2.14  -3.22    -0.0000          29
iter: 132 15:10:02   -12.844115  +1.72  -4.09c   +0.0000           8
iter: 133 15:10:22   -13.113181  +1.40  -5.75c   +0.0000          14
iter: 134 15:10:37   -13.428757  +0.96  -4.16c   -0.0000          11
iter: 135 15:10:59   -13.598757  +1.25  -4.13c   -0.0000          15
iter: 136 15:11:17   -13.320541  +2.05  -5.17c   -0.0000          12
iter: 137 15:11:33   -13.537015  +1.81  -3.05    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 15:11:56   -13.758291  +1.09  -4.14c   +0.0000          12
iter: 139 15:12:13   -13.754992  +1.40  -2.61    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 15:12:36    -9.455478  +3.06  -3.15    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 141 15:13:07   -13.798636  +1.09  -5.00c   -0.0000          13
iter: 142 15:13:18   -13.830617  +0.90  -4.30c   -0.0000           7
iter: 143 15:13:32   -13.838349  +1.33  -3.18    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 144 15:14:06   -13.101203  +1.85  -4.75c   +0.0000          20
iter: 145 15:14:27   -13.357223  +0.95  -3.97    +0.0000          14
iter: 146 15:14:46   -13.315285  +1.71  -3.46    +0.0000          14
iter: 147 15:15:12   -13.452789  +1.54  -4.11c   +0.0000          18
iter: 148 15:15:39   -13.082403  +2.05  -4.45c   +0.0000          19
iter: 149 15:16:05   -13.588661  +0.52  -4.91c   +0.0000          19
iter: 150 15:16:23   -13.597821  +1.01  -4.83c   +0.0000          13
iter: 151 15:16:46   -13.647979  +0.61  -4.09c   +0.0000          16
iter: 152 15:17:12   -13.663875  +0.65  -4.72c   +0.0000          19
iter: 153 15:17:35   -13.664528  +0.68  -3.86    +0.0000          17
iter: 154 15:18:00   -13.641369  +1.19  -3.80    +0.0000          17
iter: 155 15:18:55   -13.741240  +0.56  -4.52c   +0.0000          38
iter: 156 15:19:09   -13.820930  +0.84  -1.86    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 15:19:33   -13.493977  +1.83  -3.78    -0.0000           9
iter: 158 15:19:50   -13.690411  +0.12  -4.76c   -0.0000          11
iter: 159 15:20:08   -13.695324  +0.44  -4.93c   -0.0000          11
iter: 160 15:20:27   -13.695052  +0.50  -4.93c   -0.0000          13
iter: 161 15:20:42   -13.708320  +0.20  -4.25c   -0.0000          11
iter: 162 15:20:58   -13.711056  -0.11  -3.74    +0.0000           9
iter: 163 15:21:13   -13.711929c -0.11  -3.62    +0.0000          11
iter: 164 15:21:30   -13.712857c -0.21  -4.50c   +0.0000          12
iter: 165 15:21:48   -13.710748c +0.07  -4.15c   +0.0000          12
iter: 166 15:22:05   -13.711423c -0.04  -3.59    +0.0000          12
iter: 167 15:22:19   -13.713983c -0.14  -4.61c   +0.0000          10
iter: 168 15:22:37   -13.713477c -0.25  -4.45c   +0.0000          10
iter: 169 15:22:51   -13.712277c -0.23  -4.85c   +0.0000          10
iter: 170 15:23:04   -13.712086c -0.22  -4.86c   +0.0000           9
iter: 171 15:23:20   -13.711715c -0.30  -4.73c   +0.0000          12
iter: 172 15:23:31   -13.713647c -0.54  -4.16c   +0.0000           8
iter: 173 15:23:49   -13.713515c -0.52  -4.53c   +0.0000          13
iter: 174 15:24:04   -13.712734c -0.60  -4.37c   +0.0000          10
iter: 175 15:24:20   -13.712154c -0.51  -4.14c   +0.0000          11
iter: 176 15:24:37   -13.712034c -0.52  -3.23    +0.0000          13
iter: 177 15:24:54   -13.712553c -0.92  -4.80c   +0.0000          12
iter: 178 15:25:11   -13.712762c -0.86  -3.66    +0.0000          12
iter: 179 15:25:28   -13.712575c -0.78  -3.82    +0.0000          12
iter: 180 15:25:46   -13.712170c -0.53  -4.03c   +0.0000          13
iter: 181 15:26:05   -13.712065c -0.70  -4.28c   +0.0000          14
iter: 182 15:26:18   -13.712345c -0.84  -5.28c   +0.0000           8
iter: 183 15:26:36   -13.712195c -0.91  -4.48c   +0.0000          13
iter: 184 15:26:47   -13.712165c -1.27  -4.05c   +0.0000           8
iter: 185 15:27:06   -13.711984c -0.99  -4.13c   +0.0000          14
iter: 186 15:27:24   -13.711882c -0.85  -4.00c   +0.0000          13
iter: 187 15:27:41   -13.711474c -0.66  -3.67    +0.0000          11
iter: 188 15:27:58   -13.711685c -1.04  -4.55c   +0.0000          13
iter: 189 15:28:06   -13.711821c -1.06  -4.65c   +0.0000           5
iter: 190 15:28:14   -13.711707c -1.12  -5.28c   +0.0000           6
iter: 191 15:28:37   -13.711574c -1.08  -3.66    +0.0000          15
iter: 192 15:28:52   -13.711616c -0.83  -4.22c   +0.0000          11
iter: 193 15:29:13   -13.711813c -1.39  -4.01c   +0.0000          13
iter: 194 15:29:26   -13.711894c -1.44  -4.12c   +0.0000           9
iter: 195 15:29:35   -13.711923c -1.44  -5.02c   +0.0000           6
iter: 196 15:29:49   -13.711732c -0.98  -4.00    +0.0000          10
iter: 197 15:30:04   -13.711749c -1.35  -4.70c   +0.0000          10
iter: 198 15:30:11   -13.711815c -1.54  -4.87c   +0.0000           5
iter: 199 15:30:24   -13.711799c -1.61  -4.99c   +0.0000           9
iter: 200 15:30:42   -13.711744c -1.50  -4.51c   +0.0000          13
iter: 201 15:31:03   -13.711685c -1.50  -4.50c   +0.0000          13
iter: 202 15:31:21   -13.711704c -1.55  -3.69    +0.0000          12
iter: 203 15:31:36   -13.711668c -1.47  -4.43c   +0.0000          11
iter: 204 15:31:53   -13.711661c -1.48  -3.66    +0.0000          12
iter: 205 15:32:04   -13.711647c -1.65  -4.83c   +0.0000           8
iter: 206 15:32:22   -13.711656c -1.92  -3.85    +0.0000          12
iter: 207 15:32:38   -13.711654c -1.80  -3.99    -0.0000          12
iter: 208 15:32:52   -13.711638c -2.00  -4.33c   +0.0000          10
iter: 209 15:33:07   -13.711634c -1.95  -4.40c   -0.0000          10
iter: 210 15:33:14   -13.711615c -1.88  -4.85c   -0.0000           5
iter: 211 15:33:21   -13.711571c -1.82  -3.12    +0.0000           5
iter: 212 15:33:40   -13.711525c -1.10  -3.64    -0.0000          13
iter: 213 15:33:59   -13.711572c -2.04  -4.26c   +0.0000          13
iter: 214 15:34:10   -13.711567c -2.32  -4.49c   -0.0000           8
iter: 215 15:34:21   -13.711516c -1.78  -3.81    +0.0000           8
iter: 216 15:34:39   -13.711512c -2.01  -4.03c   +0.0000          13
iter: 217 15:34:51   -13.711487c -1.87  -3.53    +0.0000           8
iter: 218 15:34:56   -13.711469c -1.86  -4.81c   +0.0000           3
iter: 219 15:35:09   -13.711315c -1.46  -4.72c   +0.0000           9
iter: 220 15:35:23   -13.711411c -2.05  -4.88c   +0.0000          10
iter: 221 15:35:28   -13.711427c -2.36  -4.44c   +0.0000           4
iter: 222 15:35:48   -13.711393c -2.14  -4.10c   -0.0000          13
iter: 223 15:35:59   -13.711361c -2.29  -3.99    +0.0000           8
iter: 224 15:36:06   -13.711363c -2.43  -4.86c   +0.0000           4
iter: 225 15:36:26   -13.711334c -1.61  -4.28c   +0.0000          14
iter: 226 15:36:38   -13.711361c -2.48  -4.17c   +0.0000           9
iter: 227 15:36:52   -13.711354c -2.13  -5.05c   +0.0000          10
iter: 228 15:36:59   -13.711356c -2.23  -4.55c   -0.0000           4
iter: 229 15:37:15   -13.711435c -0.48  -3.75    +0.0000          12
iter: 230 15:37:31   -13.711365c -2.32  -4.66c   +0.0000          11
iter: 231 15:37:42   -13.711350c -2.80  -4.35c   -0.0000           8
iter: 232 15:37:46   -13.711352c -2.91  -4.90c   -0.0000           3
iter: 233 15:38:05   -13.711420c -0.91  -5.00c   -0.0000          13
iter: 234 15:38:23   -13.711356c -2.80  -4.17c   +0.0000          13
iter: 235 15:38:27   -13.711352c -2.98  -4.86c   +0.0000           3
iter: 236 15:38:45   -13.711323c -1.25  -3.92    +0.0000          13
iter: 237 15:38:58   -13.711344c -2.55  -4.08c   -0.0000           9
iter: 238 15:39:08   -13.711349c -2.60  -4.77c   -0.0000           7
iter: 239 15:39:20   -13.711346c -3.14  -4.11c   -0.0000           8
iter: 240 15:39:23   -13.711342c -3.20  -5.23c   +0.0000           2
iter: 241 15:39:38   -13.711309c -1.36  -3.05    -0.0000          11
iter: 242 15:39:55   -13.711336c -3.61  -3.60    -0.0000          12
iter: 243 15:39:57   -13.711333c -3.59  -5.80c   -0.0000           1
iter: 244 15:40:21   -13.710715c -0.33  -4.22c   -0.0000          18
iter: 245 15:40:39   -13.711317c -2.60  -3.94    +0.0000          13
iter: 246 15:40:45   -13.711316c -2.90  -4.35c   +0.0000           4
iter: 247 15:41:04   -13.711295c -1.29  -4.74c   +0.0000          14
iter: 248 15:41:22   -13.711299c -2.48  -3.98    +0.0000          12
iter: 249 15:41:28   -13.711305c -2.71  -4.26c   -0.0000           4
iter: 250 15:41:47   -13.711446c -0.78  -4.11c   +0.0000          14
iter: 251 15:42:04   -13.711316c -2.38  -3.63    +0.0000          12
iter: 252 15:42:24   -13.711298c -3.07  -3.77    +0.0000          14
iter: 253 15:42:27   -13.711302c -3.17  -5.04c   +0.0000           2
iter: 254 15:42:46   -13.711409c -0.95  -2.82    -0.0000          14
iter: 255 15:43:05   -13.711306c -3.14  -4.40c   +0.0000          13
iter: 256 15:43:08   -13.711302c -3.23  -4.91c   +0.0000           2
iter: 257 15:43:28   -13.711277c -1.18  -4.22c   -0.0000          14
iter: 258 15:43:48   -13.711297c -2.89  -4.06c   -0.0000          13
iter: 259 15:44:00   -13.711300c -3.46  -4.07c   -0.0000           9
iter: 260 15:44:03   -13.711298c -3.64  -4.89c   +0.0000           2
iter: 261 15:44:21   -13.711276c -1.81  -4.46c   +0.0000          13
iter: 262 15:44:37   -13.711292c -3.37  -3.36    +0.0000          11
iter: 263 15:44:40   -13.711293c -3.63  -4.89c   +0.0000           2
iter: 264 15:44:58   -13.711310c -1.66  -4.17c   +0.0000          13
iter: 265 15:45:18   -13.711293c -3.31  -3.96    +0.0000          13
iter: 266 15:45:28   -13.711290c -3.87  -4.60c   +0.0000           7
iter: 267 15:45:32   -13.711287c -4.23  -4.83c   +0.0000           3
iter: 268 15:45:47   -13.711265c -1.72  -4.23c   +0.0000          10
iter: 269 15:46:03   -13.711281c -2.86  -4.42c   +0.0000          11
iter: 270 15:46:07   -13.711284c -3.04  -4.91c   +0.0000           3
iter: 271 15:46:19   -13.711389c -0.93  -2.74    +0.0000           9
iter: 272 15:46:33   -13.711285c -2.66  -4.31c   +0.0000          10
iter: 273 15:46:46   -13.711278c -2.84  -4.62c   +0.0000           9
iter: 274 15:46:49   -13.711274c -3.13  -4.58c   +0.0000           2
iter: 275 15:47:09   -13.711248c -1.48  -4.10c   +0.0000          15
iter: 276 15:47:20   -13.711273c -2.21  -4.67c   +0.0000           8
iter: 277 15:47:38   -13.711294c -1.73  -3.78    +0.0000          12
iter: 278 15:47:56   -13.711272c -3.26  -4.36c   +0.0000          12
iter: 279 15:47:59   -13.711271c -3.49  -4.96c   +0.0000           2
iter: 280 15:48:17   -13.711243c -1.44  -4.45c   +0.0000          13
iter: 281 15:48:28   -13.711274c -2.28  -4.28c   +0.0000           8
iter: 282 15:48:46   -13.711305c -1.53  -4.20c   +0.0000          13
iter: 283 15:48:57   -13.711275c -2.56  -4.95c   +0.0000           8
iter: 284 15:49:13   -13.711259c -2.68  -3.17    +0.0000          12
iter: 285 15:49:18   -13.711263c -2.82  -5.01c   +0.0000           3
iter: 286 15:49:34   -13.711331c -1.16  -3.31    +0.0000          11
iter: 287 15:49:52   -13.711264c -3.43  -4.00c   +0.0000          13
iter: 288 15:49:58   -13.711260c -3.59  -4.81c   +0.0000           3
iter: 289 15:50:14   -13.711204c -1.61  -4.19c   +0.0000          12
iter: 290 15:50:31   -13.711250c -3.15  -3.58    +0.0000          12
iter: 291 15:50:35   -13.711251c -3.36  -5.02c   +0.0000           3
iter: 292 15:50:50   -13.711301c -1.15  -3.02    +0.0000          11
iter: 293 15:51:08   -13.711248c -3.01  -2.61    +0.0000          13
iter: 294 15:51:13   -13.711246c -3.19  -4.98c   +0.0000           3
iter: 295 15:51:30   -13.711221c -1.21  -4.32c   +0.0000          13
iter: 296 15:51:47   -13.711240c -2.65  -3.63    +0.0000          12
iter: 297 15:52:01   -13.711243c -3.01  -4.18c   +0.0000          10
iter: 298 15:52:04   -13.711242c -3.18  -4.84c   +0.0000           2
iter: 299 15:52:25   -13.711213c -1.25  -3.79    +0.0000          15
iter: 300 15:52:41   -13.711236c -2.91  -3.61    +0.0000          12
iter: 301 15:52:46   -13.711237c -3.13  -4.73c   +0.0000           3
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iter: 543 16:47:37   -13.711121c -0.82  -4.64c   +0.0000          16
iter: 544 16:47:56   -13.711168c -2.40  -4.27c   +0.0000          14
iter: 545 16:48:10   -13.711165c -2.47  -4.11c   +0.0000           9
iter: 546 16:48:21   -13.711165c -3.11  -4.58c   +0.0000           8
iter: 547 16:48:33   -13.711167c -2.57  -3.87    +0.0000           8
iter: 548 16:48:45   -13.711165c -3.15  -4.76c   +0.0000           8
iter: 549 16:49:06   -13.711174c -1.48  -4.54c   +0.0000          15
iter: 550 16:49:25   -13.711164c -4.11  -3.10    +0.0000          14
iter: 551 16:49:27   -13.711164c -4.28  -5.90c   +0.0000           1
iter: 552 16:49:40   -13.711163c -2.73  -5.10c   +0.0000           8
iter: 553 16:49:52   -13.711164c -4.18  -5.20c   +0.0000           9
iter: 554 16:49:54   -13.711164c -4.44  -5.92c   +0.0000           1
iter: 555 16:50:00   -13.711164c -3.58  -4.42c   +0.0000           4
iter: 556 16:50:10   -13.711162c -2.61  -4.91c   +0.0000           7
iter: 557 16:50:15   -13.711164c -2.88  -4.72c   +0.0000           3
iter: 558 16:50:34   -13.711161c -1.68  -4.87c   +0.0000          13
iter: 559 16:50:49   -13.711163c -3.10  -4.25c   +0.0000          11
iter: 560 16:51:02   -13.711160c -3.49  -4.60c   +0.0000           9
iter: 561 16:51:04   -13.711161c -3.80  -5.81c   +0.0000           1
iter: 562 16:51:13   -13.711170c -2.13  -4.77c   +0.0000           7
iter: 563 16:51:23   -13.711165c -3.06  -4.20c   +0.0000           7
iter: 564 16:51:36   -13.711162c -2.08  -4.31c   +0.0000           9
iter: 565 16:51:42   -13.711169c -2.25  -4.21c   +0.0000           4
iter: 566 16:52:12   -13.711217c -0.45  -2.88    +0.0000          19
iter: 567 16:52:31   -13.711195c -1.94  -4.18c   +0.0000          13
iter: 568 16:52:50   -13.711140c -2.04  -3.87    +0.0000          13
iter: 569 16:53:01   -13.711162c -3.21  -4.58c   +0.0000           8
iter: 570 16:53:11   -13.711166c -3.08  -4.63c   +0.0000           7
iter: 571 16:53:13   -13.711168c -3.34  -5.77c   +0.0000           1
iter: 572 16:53:23   -13.711172c -1.94  -4.85c   +0.0000           7
iter: 573 16:53:34   -13.711167c -3.34  -5.07c   +0.0000           8
iter: 574 16:53:40   -13.711165c -3.80  -4.34c   +0.0000           4
iter: 575 16:54:00   -13.711160c -1.80  -3.71    +0.0000          14
iter: 576 16:54:16   -13.711163c -3.17  -3.85    +0.0000          12
iter: 577 16:54:19   -13.711164c -3.34  -4.72c   +0.0000           2
iter: 578 16:54:37   -13.711264c -0.96  -3.85    +0.0000          13
iter: 579 16:54:55   -13.711168c -2.99  -4.17c   +0.0000          13
iter: 580 16:55:00   -13.711166c -3.11  -4.94c   +0.0000           3
iter: 581 16:55:21   -13.711168c -1.16  -4.83c   +0.0000          15
iter: 582 16:55:39   -13.711164c -2.90  -4.35c   +0.0000          13
iter: 583 16:55:50   -13.711162c -3.28  -4.77c   +0.0000           8
iter: 584 16:56:05   -13.711165c -2.72  -3.63    +0.0000          11
iter: 585 16:56:09   -13.711166c -2.74  -5.12c   +0.0000           3
iter: 586 16:56:29   -13.711164c -1.33  -4.12c   +0.0000          14
iter: 587 16:56:45   -13.711165c -3.51  -4.29c   +0.0000          12
iter: 588 16:56:49   -13.711163c -3.69  -4.96c   +0.0000           3
iter: 589 16:57:06   -13.711170c -1.84  -3.12    +0.0000          12
iter: 590 16:57:22   -13.711163c -3.60  -3.69    +0.0000          12
iter: 591 16:57:26   -13.711164c -3.77  -5.07c   +0.0000           2
iter: 592 16:57:43   -13.711168c -1.64  -4.24c   +0.0000          12
iter: 593 16:57:56   -13.711164c -3.07  -4.24c   +0.0000           9
iter: 594 16:58:05   -13.711163c -2.97  -4.08c   +0.0000           7
iter: 595 16:58:20   -13.711162c -3.81  -4.94c   +0.0000           9
iter: 596 16:58:24   -13.711163c -3.87  -5.43c   +0.0000           3
iter: 597 16:58:42   -13.711167c -1.73  -4.71c   +0.0000          13
iter: 598 16:58:59   -13.711163c -4.63  -3.55    +0.0000          12
iter: 599 16:59:02   -13.711163c -4.90  -5.25c   +0.0000           2
iter: 600 16:59:08   -13.711161c -4.05  -3.44    +0.0000           4
iter: 601 16:59:13   -13.711163c -3.92  -3.91    +0.0000           4
iter: 602 16:59:15   -13.711163c -4.52  -5.89c   +0.0000           1
iter: 603 16:59:17   -13.711161c -4.15  -5.54c   +0.0000           1
iter: 604 16:59:23   -13.711160c -4.14  -4.89c   +0.0000           4
iter: 605 16:59:28   -13.711159c -4.13  -4.33c   +0.0000           4
iter: 606 16:59:34   -13.711161c -3.59  -4.49c   +0.0000           4
iter: 607 16:59:40   -13.711162c -3.87  -4.16c   +0.0000           4
iter: 608 16:59:42   -13.711163c -4.10  -5.64c   +0.0000           1
iter: 609 16:59:45   -13.711163c -4.02  -4.96c   +0.0000           2
iter: 610 16:59:50   -13.711162c -4.23  -4.61c   +0.0000           4
iter: 611 16:59:56   -13.711162c -4.11  -4.92c   +0.0000           3
iter: 612 17:00:03   -13.711160c -3.86  -4.71c   +0.0000           4
iter: 613 17:00:07   -13.711160c -4.14  -5.24c   +0.0000           3
iter: 614 17:00:12   -13.711160c -4.41  -4.70c   +0.0000           3
iter: 615 17:00:19   -13.711161c -4.21  -5.73c   +0.0000           5
iter: 616 17:00:20   -13.711162c -4.67  -6.03c   +0.0000           1
iter: 617 17:00:23   -13.711163c -4.41  -5.40c   +0.0000           2
iter: 618 17:00:26   -13.711164c -4.51  -5.35c   +0.0000           2
iter: 619 17:00:32   -13.711163c -4.62  -4.97c   +0.0000           4
iter: 620 17:00:38   -13.711163c -4.58  -5.26c   +0.0000           3
iter: 621 17:00:45   -13.711163c -4.24  -5.71c   +0.0000           5
iter: 622 17:00:49   -13.711163c -4.33  -5.38c   +0.0000           3
iter: 623 17:00:51   -13.711163c -4.56  -6.04c   +0.0000           1
iter: 624 17:00:55   -13.711163c -4.50  -4.44c   +0.0000           3
iter: 625 17:01:01   -13.711163c -4.32  -5.17c   +0.0000           4
iter: 626 17:01:04   -13.711162c -4.55  -5.41c   +0.0000           2
iter: 627 17:01:06   -13.711162c -4.77  -6.51c   +0.0000           1
iter: 628 17:01:08   -13.711163c -4.62  -6.32c   +0.0000           1
iter: 629 17:01:10   -13.711163c -4.77  -6.52c   +0.0000           1
iter: 630 17:01:11   -13.711163c -4.93  -6.50c   +0.0000           1
iter: 631 17:01:13   -13.711163c -4.77  -6.32c   +0.0000           1
iter: 632 17:01:15   -13.711163c -4.89  -6.34c   +0.0000           1
iter: 633 17:01:18   -13.711163c -4.72  -6.30c   +0.0000           1
iter: 634 17:01:20   -13.711161c -4.20  -5.70c   +0.0000           1
iter: 635 17:01:22   -13.711162c -4.73  -6.75c   +0.0000           1
iter: 636 17:01:24   -13.711162c -4.95  -6.30c   +0.0000           1
iter: 637 17:01:25   -13.711162c -4.49  -5.84c   +0.0000           1
iter: 638 17:01:27   -13.711162c -4.55  -5.87c   +0.0000           1
iter: 639 17:01:29   -13.711162c -4.68  -6.09c   +0.0000           1
iter: 640 17:01:31   -13.711162c -4.50  -5.72c   +0.0000           1
iter: 641 17:01:33   -13.711162c -4.81  -6.09c   +0.0000           1
iter: 642 17:01:35   -13.711162c -5.19  -6.05c   +0.0000           1
iter: 643 17:01:36   -13.711162c -5.20  -5.99c   +0.0000           1
iter: 644 17:01:38   -13.711162c -4.94  -5.68c   +0.0000           1
iter: 645 17:01:40   -13.711162c -4.97  -5.94c   +0.0000           1
iter: 646 17:01:42   -13.711162c -5.30  -6.27c   +0.0000           1
iter: 647 17:01:44   -13.711162c -5.28  -6.48c   +0.0000           1
iter: 648 17:01:46   -13.711162c -5.09  -6.15c   +0.0000           1
iter: 649 17:01:48   -13.711162c -5.45  -6.58c   +0.0000           1
iter: 650 17:01:49   -13.711162c -5.36  -6.32c   +0.0000           1
iter: 651 17:01:51   -13.711162c -5.26  -6.18c   +0.0000           1
iter: 652 17:01:54   -13.711162c -4.75  -6.60c   +0.0000           1
iter: 653 17:01:56   -13.711162c -4.72  -5.89c   +0.0000           1
iter: 654 17:01:58   -13.711162c -5.16  -6.48c   +0.0000           1
iter: 655 17:02:00   -13.711162c -5.41  -6.70c   +0.0000           1
iter: 656 17:02:01   -13.711162c -5.07  -6.45c   +0.0000           1
iter: 657 17:02:03   -13.711162c -4.95  -6.06c   +0.0000           1
iter: 658 17:02:05   -13.711162c -5.02  -6.74c   +0.0000           1
iter: 659 17:02:07   -13.711162c -4.98  -6.89c   +0.0000           1
iter: 660 17:02:08   -13.711162c -4.88  -6.69c   +0.0000           1
iter: 661 17:02:10   -13.711162c -4.83  -7.06c   +0.0000           1
iter: 662 17:02:12   -13.711163c -5.49  -6.90c   +0.0000           1
iter: 663 17:02:14   -13.711163c -5.61  -7.17c   +0.0000           1
iter: 664 17:02:15   -13.711162c -5.27  -6.54c   +0.0000           1
iter: 665 17:02:17   -13.711162c -5.33  -6.55c   +0.0000           1
iter: 666 17:02:19   -13.711162c -5.23  -7.12c   +0.0000           1
iter: 667 17:02:21   -13.711162c -4.82  -6.56c   +0.0000           1
iter: 668 17:02:22   -13.711162c -5.27  -7.28c   +0.0000           1
iter: 669 17:02:24   -13.711162c -5.90  -7.06c   +0.0000           1
iter: 670 17:02:26   -13.711162c -6.19c -7.00c   +0.0000           1

Occupied states converged after 4293 e/g evaluations
Unoccupied states are not converged.

Converged after 670 iterations.

Dipole moment: (-0.001277, -0.000580, -0.315269) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.432616)
   1 H  ( 0.000000,  0.000000, -0.000698)
   2 H  ( 0.000000,  0.000000, -0.000671)
   3 H  ( 0.000000,  0.000000, -0.000665)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +15.658975
Potential:      -15.684327
External:        +0.000000
XC:             -13.933247
Entropy (-ST):   +0.000000
Local:           +0.247436
SIC:             +0.000000
--------------------------
Free energy:    -13.711162
Extrapolated:   -13.711162

Spin contamination: 0.975798 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.78503    1.00000    -28.92620    1.00000
    1    -17.56247    1.00000    -17.96523    1.00000
    2    -17.56040    1.00000    -17.96475    1.00000
    3    -10.48975    0.00000    -14.96302    1.00000
    4     -2.87624    0.00000     -2.56995    0.00000
    5     -1.50283    1.00000     -0.74371    0.00000
    6     -1.04650    0.00000     -0.66594    0.00000
    7     -0.97376    0.00000     -0.16217    0.00000
    8      0.15600    0.00000      0.67827    0.00000
    9      2.76600    0.00000      0.71120    0.00000
   10     12.16490    0.00000      0.87072    0.00000
   11     19.60802    0.00000      2.35149    0.00000
   12     59.39062    0.00000     10.74937    0.00000
   13    142.11184    0.00000     15.69740    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.026     0.026   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.459     0.002   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:                                0.224     0.224   0.0% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Poisson:                                    0.111     0.006   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.102     1.102   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8915.934     4.553   0.1% |
 Apply hamiltonian:                          0.158     0.158   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                8907.911    42.755   0.5% |
  Get Search Direction:                    182.290   182.290   2.0% ||
  Inner loop:                             8670.839   115.790   1.3% ||
   Energy and gradients:                  1024.570    22.731   0.3% |
    Unitary gradients:                      45.929    45.929   0.5% |
    e/g grid calculations:                 955.910    19.014   0.2% |
     Apply hamiltonian:                    936.897   936.897  10.5% |---|
   Unitary matrix:                           2.839     2.839   0.0% |
   Update Kohn-Sham energy:               7527.640     0.270   0.0% |
    Density:                               159.840     0.135   0.0% |
     Atomic density matrices:               16.857    16.857   0.2% |
     Mix:                                  121.143   121.143   1.4% ||
     Multipole moments:                      1.685     1.685   0.0% |
     Pseudo density:                        20.020    19.910   0.2% |
      Symmetrize density:                    0.110     0.110   0.0% |
    Hamiltonian:                          7367.530     7.410   0.1% |
     Atomic:                                 1.349     1.329   0.0% |
      XC Correction:                         0.020     0.020   0.0% |
     Calculate atomic Hamiltonians:          2.106     2.106   0.0% |
     Communicate:                          570.802   570.802   6.4% |--|
     Hartree integrate/restrict:           105.910   105.910   1.2% |
     New Kinetic Energy:                    54.296    54.296   0.6% |
     Poisson:                              621.024    25.993   0.3% |
      Communicate from 1D:                 136.473   136.473   1.5% ||
      Communicate from 2D:                 104.061   104.061   1.2% |
      Communicate to 1D:                    99.026    99.026   1.1% |
      Communicate to 2D:                   125.861   125.861   1.4% ||
      FFT 1D:                               45.644    45.644   0.5% |
      FFT 2D:                               83.967    83.967   0.9% |
     XC 3D grid:                          5992.566  5992.566  67.2% |--------------------------|
     vbar:                                  12.067    12.067   0.1% |
  Orthonormalize:                           12.028     0.272   0.0% |
   calc_s_matrix:                            2.154     2.154   0.0% |
   inverse-cholesky:                         2.109     2.109   0.0% |
   projections:                              0.185     0.185   0.0% |
   rotate_psi_s:                             7.308     7.308   0.1% |
 Hamiltonian:                                1.137     0.001   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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.096     0.004   0.0% |
   Communicate from 1D:                      0.021     0.021   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.013     0.013   0.0% |
  XC 3D grid:                                0.921     0.921   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.020     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 Subspace diag:                              2.132     0.004   0.0% |
  calc_h_matrix:                             1.948     0.067   0.0% |
   Apply hamiltonian:                        1.880     1.880   0.0% |
  diagonalize:                               0.031     0.031   0.0% |
  rotate_psi:                                0.149     0.149   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       3.937     3.937   0.0% |
-------------------------------------------------------------------
Total:                                              8921.357 100.0%

Memory usage: 549.39 MiB
Date: Fri Oct 13 17:02:29 2023
