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

User:   aes38@compute-11
Date:   Fri Oct  6 00:24:18 2023
Arch:   x86_64
Pid:    32674
CWD:    /users/home/aes38/Rydberg/new/water/complex/sic/thirdext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/complex/lcao/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # 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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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*136 grid
  Fine grid: 264*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 264*288*272 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 135.72 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 24.74 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.23 MiB
      Arrays: 10.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 0.68 MiB
      C [qnM]: 0.02 MiB
      S, T [2 x qmm]: 0.05 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.61 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 40
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # 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: Limited-memory SR1P 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: 182.28 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 24.74 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.23 MiB
      Arrays: 10.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 0.68 MiB
      C [qnM]: 0.02 MiB
      S, T [2 x qmm]: 0.05 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.61 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 40
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
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     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 00:24:27     1.821951         -15.39c   -0.0000
iter:   2 00:24:31     1.426548         -15.54c   -0.0000
iter:   3 00:24:36     1.407887         -15.57c   -0.0000
iter:   4 00:24:41     1.403310         -15.41c   -0.0000
iter:   5 00:24:46     1.401959         -15.32c   -0.0000
iter:   6 00:24:50     1.403625c        -15.33c   -0.0000
iter:   7 00:24:55     1.403813c        -15.42c   -0.0000
iter:   8 00:25:00     1.403707c        -15.48c   -0.0000
iter:   9 00:25:05     1.402237c        -15.58c   -0.0000
iter:  10 00:25:09     1.403760c        -15.45c   -0.0000
iter:  11 00:25:14     1.403752c        -15.45c   -0.0000
iter:  12 00:25:19     1.403594c        -15.18c   -0.0000
iter:  13 00:25:23     1.403986c        -15.41c   -0.0000
iter:  14 00:25:28     1.403787c        -15.50c   -0.0000
iter:  15 00:25:33     1.403788c        -15.45c   -0.0000
iter:  16 00:25:37     1.403784c        -15.65c   -0.0000
iter:  17 00:25:42     1.247620  +0.96  -1.65    -0.0000
iter:  18 00:25:47     1.223683  +0.65  -2.25    -0.0000
iter:  19 00:25:52     1.393222  +1.45  -1.84    -0.0000
iter:  20 00:25:56     1.396274  +1.72  -1.64    -0.0000
iter:  21 00:26:01     1.259613  +0.53  -1.81    -0.0000
iter:  22 00:26:06     1.293883  +0.77  -2.32    -0.0000
iter:  23 00:26:10     1.184857  +0.75  -1.67    -0.0000
iter:  24 00:26:15     1.184614  +0.75  -4.68c   -0.0000
iter:  25 00:26:20     1.337665  +0.78  -1.45    -0.0000
iter:  26 00:26:24     1.322560  +0.85  -1.50    -0.0000
iter:  27 00:26:29     1.287224  +0.66  -1.51    -0.0000
iter:  28 00:26:34     1.283965  +0.59  -3.44    -0.0000
iter:  29 00:26:39     1.181837  +0.71  -1.64    -0.0000
iter:  30 00:26:43     1.238654  +0.99  -2.32    -0.0000
iter:  31 00:26:48     1.264991  +0.09  -1.66    -0.0000
iter:  32 00:26:53     1.258246  +0.08  -1.89    -0.0000
iter:  33 00:26:57     1.252848  -0.18  -3.14    -0.0000
iter:  34 00:27:02     1.188889  +0.28  -1.50    -0.0000
iter:  35 00:27:07     1.171897  +0.48  -1.94    -0.0000
iter:  36 00:27:11     1.231568  +0.70  -2.31    -0.0000
iter:  37 00:27:16     1.260010  +0.52  -1.63    -0.0000
iter:  38 00:27:21     1.281177  +0.88  -1.83    -0.0000
iter:  39 00:27:25     1.316401  +1.00  -2.09    -0.0000
iter:  40 00:27:30     1.219944  -0.76  -2.35    -0.0000
iter:  41 00:27:35     1.227769  -0.40  -2.94    -0.0000
iter:  42 00:27:39     1.229194  -0.73  -2.54    -0.0000
iter:  43 00:27:44     1.603082  +2.03  -1.34    -0.0000
iter:  44 00:27:49     1.218194  -0.33  -1.43    -0.0000
iter:  45 00:27:54     1.190297  +1.22  -1.40    -0.0000
iter:  46 00:27:58     1.088705  +1.16  -1.51    -0.0000
iter:  47 00:28:03     1.196015  +0.95  -1.54    -0.0000
iter:  48 00:28:08     1.253031  +0.86  -1.49    -0.0000
iter:  49 00:28:12     1.234472  +0.53  -1.60    -0.0000
iter:  50 00:28:17     1.241970  +0.62  -2.37    -0.0000
iter:  51 00:28:22     1.309465  +1.01  -1.43    -0.0000
iter:  52 00:28:26     1.362602  +1.32  -1.47    -0.0000
iter:  53 00:28:31     1.395612  +1.54  -1.53    -0.0000
iter:  54 00:28:36     1.388953  +1.54  -1.95    -0.0000
iter:  55 00:28:41     1.354480  +1.30  -1.54    -0.0000
iter:  56 00:28:45     1.441599  +1.34  -1.47    -0.0000
iter:  57 00:28:50     1.247471  +1.14  -1.47    -0.0000
iter:  58 00:28:55     1.183665  +1.14  -1.96    -0.0000
iter:  59 00:28:59     1.122208  +0.87  -2.47    -0.0000
iter:  60 00:29:04     1.376877  +1.24  -1.80    -0.0000
iter:  61 00:29:09     1.311712  +0.88  -2.07    -0.0000
iter:  62 00:29:13     1.414343  +1.77  -1.44    -0.0000
iter:  63 00:29:18     1.177381  +0.86  -1.66    -0.0000
iter:  64 00:29:23     1.235356  +1.05  -2.19    -0.0000
iter:  65 00:29:28     1.347646  +0.80  -1.65    -0.0000
iter:  66 00:29:32     1.312856  +0.20  -2.38    -0.0000
iter:  67 00:29:37     1.590578  +1.23  -1.65    -0.0000
iter:  68 00:29:42     1.622418  +1.45  -1.52    -0.0000
iter:  69 00:29:47     1.391219  +0.47  -1.48    -0.0000
iter:  70 00:29:51     1.694086  +1.58  -1.59    -0.0000
iter:  71 00:29:56     1.317881  +0.18  -1.89    -0.0000
iter:  72 00:30:01     1.471409  +1.06  -1.61    -0.0000
iter:  73 00:30:05     1.532094  +1.35  -1.63    -0.0000
iter:  74 00:30:10     1.407576  +0.84  -1.48    -0.0000
iter:  75 00:30:15     1.311153  +0.39  -1.57    -0.0000
iter:  76 00:30:20     1.277360  +0.39  -1.65    -0.0000
iter:  77 00:30:24     1.260347  +0.41  -2.22    -0.0000
iter:  78 00:30:29     1.257244  +0.27  -3.22    -0.0000
iter:  79 00:30:34     1.320684  +0.74  -1.87    -0.0000
iter:  80 00:30:38     1.294368  +0.12  -2.23    -0.0000
iter:  81 00:30:43     1.396064  +1.53  -1.41    -0.0000
iter:  82 00:30:48     1.229430  +0.35  -1.77    -0.0000
iter:  83 00:30:52     1.257018  +0.57  -2.31    -0.0000
iter:  84 00:30:57     1.317952  +0.43  -1.51    -0.0000
iter:  85 00:31:02     1.311227  +0.42  -2.49    -0.0000
iter:  86 00:31:07     1.519274  +1.03  -1.48    -0.0000
iter:  87 00:31:11     1.353523  +0.72  -1.48    -0.0000
iter:  88 00:31:16     1.215122  +0.75  -1.48    -0.0000
iter:  89 00:31:21     1.134583  +0.97  -1.47    -0.0000
iter:  90 00:31:25     1.193649  +0.83  -2.41    -0.0000
iter:  91 00:31:30     1.274212  +0.63  -1.57    -0.0000
iter:  92 00:31:35     1.391544  +1.29  -1.64    -0.0000
iter:  93 00:31:39     1.213875  +0.34  -1.60    -0.0000
iter:  94 00:31:44     1.273195  +0.82  -1.82    -0.0000
iter:  95 00:31:49     1.271694  +0.58  -1.90    -0.0000
iter:  96 00:31:54     1.243680  +0.55  -2.31    -0.0000
iter:  97 00:31:58     1.248637  +0.61  -3.35    -0.0000
iter:  98 00:32:03     1.316131  +0.96  -1.78    -0.0000
iter:  99 00:32:08     1.400059  +1.40  -2.18    -0.0000
iter: 100 00:32:12     1.245556  +0.36  -1.65    -0.0000
iter: 101 00:32:17     1.253305  +0.47  -2.96    -0.0000
iter: 102 00:32:22     1.388616  +0.77  -1.54    -0.0000
iter: 103 00:32:26     1.469549  +1.24  -1.48    -0.0000
iter: 104 00:32:31     1.628350  +1.65  -1.48    -0.0000
iter: 105 00:32:36     1.430442  +1.27  -1.47    -0.0000
iter: 106 00:32:41     1.301074  +0.62  -1.50    -0.0000
iter: 107 00:32:45     1.258935  +0.08  -1.61    -0.0000
iter: 108 00:32:50     1.331389  +0.88  -2.12    -0.0000
iter: 109 00:32:55     1.355412  +1.38  -1.62    -0.0000
iter: 110 00:32:59     1.693392  +2.01  -1.68    -0.0000
iter: 111 00:33:04     1.395695  +1.44  -1.69    -0.0000
iter: 112 00:33:09     1.267710  -0.05  -1.67    -0.0000
iter: 113 00:33:14     1.253984  +0.65  -2.09    -0.0000
iter: 114 00:33:19     1.245494  +0.52  -2.79    -0.0000
iter: 115 00:33:23     1.212231  +0.56  -2.47    -0.0000
iter: 116 00:33:28     1.226006  +0.70  -3.20    -0.0000
iter: 117 00:33:33     1.283855  +0.37  -2.12    -0.0000
iter: 118 00:33:37     1.285370  +0.43  -3.46    -0.0000
iter: 119 00:33:42     1.260049  +0.18  -2.07    -0.0000
iter: 120 00:33:47     1.266273  +0.40  -3.03    -0.0000
iter: 121 00:33:51     1.285940  -0.02  -1.84    -0.0000
iter: 122 00:33:56     1.347567  +0.88  -2.11    -0.0000
iter: 123 00:34:01     1.257291  -0.09  -1.61    -0.0000
iter: 124 00:34:06     1.489570  +1.30  -1.44    -0.0000
iter: 125 00:34:10     1.293052  +0.76  -1.44    -0.0000
iter: 126 00:34:15     1.318018  +1.08  -1.71    -0.0000
iter: 127 00:34:20     1.268485  +0.96  -2.09    -0.0000
iter: 128 00:34:24     1.200064  +0.62  -1.44    -0.0000
iter: 129 00:34:29     1.188858  +0.10  -1.49    -0.0000
iter: 130 00:34:34     1.184517  +0.07  -2.87    -0.0000
iter: 131 00:34:38     1.109104  +1.05  -1.58    -0.0000
iter: 132 00:34:43     1.026018  +1.47  -1.59    -0.0000
iter: 133 00:34:48     1.205937  +1.16  -1.66    -0.0000
iter: 134 00:34:53     1.136172  +1.14  -1.91    -0.0000
iter: 135 00:34:58     1.066583  +0.84  -2.47    -0.0000
iter: 136 00:35:02     1.303448  +1.09  -1.77    -0.0000
iter: 137 00:35:07     1.242846  +0.86  -2.27    -0.0000
iter: 138 00:35:12     1.241422  +1.40  -1.53    -0.0000
iter: 139 00:35:16     1.131478  +0.76  -1.85    -0.0000
iter: 140 00:35:21     1.261990  +1.31  -1.78    -0.0000
iter: 141 00:35:26     1.273768  +0.96  -1.54    -0.0000
iter: 142 00:35:30     1.288443  +1.39  -1.50    -0.0000
iter: 143 00:35:35     1.194108  +0.34  -2.06    -0.0000
iter: 144 00:35:40     1.302643  +1.03  -2.03    -0.0000
iter: 145 00:35:44     1.257689  +1.08  -1.66    -0.0000
iter: 146 00:35:49     1.244862  +0.27  -1.77    -0.0000
iter: 147 00:35:54     1.234073  -0.19  -2.91    -0.0000
iter: 148 00:35:59     1.364147  +0.96  -1.75    -0.0000
iter: 149 00:36:03     1.448044  +1.28  -1.80    -0.0000
iter: 150 00:36:08     1.376245  +0.94  -1.82    -0.0000
iter: 151 00:36:13     1.303063  +0.86  -2.02    -0.0000
iter: 152 00:36:17     1.293572  +0.76  -3.21    -0.0000
iter: 153 00:36:22     1.253695  +0.70  -2.31    -0.0000
iter: 154 00:36:27     1.219525  +0.20  -2.78    -0.0000
iter: 155 00:36:31     1.420546  +1.09  -1.87    -0.0000
iter: 156 00:36:36     1.340174  +0.60  -2.28    -0.0000
iter: 157 00:36:41     1.376943  +1.43  -1.62    -0.0000
iter: 158 00:36:46     1.250488  +0.41  -1.87    -0.0000
iter: 159 00:36:50     1.241390  +0.07  -2.64    -0.0000
iter: 160 00:36:55     1.294706  +0.53  -2.04    -0.0000
iter: 161 00:37:00     1.285598  +0.41  -1.94    -0.0000
iter: 162 00:37:04     1.644587  +1.67  -1.56    -0.0000
iter: 163 00:37:09     1.332674  +1.08  -1.57    -0.0000
iter: 164 00:37:14     1.239448  +0.53  -1.62    -0.0000
iter: 165 00:37:18     1.256888  +0.20  -2.05    -0.0000
iter: 166 00:37:23     1.326248  +0.73  -1.57    -0.0000
iter: 167 00:37:28     1.309706  +0.62  -2.68    -0.0000
iter: 168 00:37:33     1.260472  +0.47  -1.65    -0.0000
iter: 169 00:37:37     1.253877  +0.35  -3.31    -0.0000
iter: 170 00:37:42     1.318581  +0.68  -1.65    -0.0000
iter: 171 00:37:47     1.365757  +1.05  -1.94    -0.0000
iter: 172 00:37:51     1.298320  +0.87  -2.03    -0.0000
iter: 173 00:37:56     1.250295  +0.74  -2.71    -0.0000
iter: 174 00:38:01     1.423474  +1.04  -1.88    -0.0000
iter: 175 00:38:05     1.380422  +0.55  -2.03    -0.0000
iter: 176 00:38:10     1.664620  +1.72  -1.65    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 177 00:38:16     1.965687  +1.38  -1.36    -0.0000
iter: 178 00:38:21     1.826957  +1.10  -1.39    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 179 00:38:27     1.510996  +1.33  -1.55    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 00:38:34     1.763959  +1.34  -1.41    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 00:38:40     1.253113  +1.22  -1.49    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 00:38:46     1.393089  +1.54  -1.48    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 183 00:38:52     1.043526  +0.82  -1.60    -0.0000
iter: 184 00:38:57     0.770464  +0.90  -1.51    -0.0000
iter: 185 00:39:02     1.058335  +0.85  -1.47    -0.0000
iter: 186 00:39:06     1.276261  +0.49  -1.58    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 187 00:39:13     0.964990  +1.52  -1.56    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 188 00:39:19     1.001121  +0.72  -1.54    -0.0000
iter: 189 00:39:23     0.741956  +0.96  -1.55    -0.0000
iter: 190 00:39:28     1.027719  +0.84  -1.53    -0.0000
iter: 191 00:39:33     1.224668  +1.11  -1.60    -0.0000
iter: 192 00:39:38     1.031967  +1.72  -1.46    -0.0000
iter: 193 00:39:42     1.331058  +2.06  -1.56    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 194 00:39:49     0.513085  +1.59  -1.62    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 00:39:55     0.737536  +1.25  -1.40    -0.0000
iter: 196 00:40:00     0.493003  +1.84  -1.96    -0.0000
iter: 197 00:40:04     0.749420  +1.36  -1.58    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 00:40:11     0.206937  +1.77  -1.62    -0.0000
iter: 199 00:40:15    -0.423738  +1.64  -1.47    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 00:40:21    -0.900873  +1.61  -1.48    -0.0000
iter: 201 00:40:26    -0.651245  +1.75  -1.60    -0.0000
iter: 202 00:40:31    -0.581924  +2.01  -1.67    -0.0000
iter: 203 00:40:36    -1.002109  +2.08  -1.60    -0.0000
iter: 204 00:40:40    -0.922299  +2.06  -1.41    -0.0000
iter: 205 00:40:45    -0.698047  +1.83  -1.71    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 206 00:40:51    -0.526339  +1.50  -1.55    -0.0000
MOM has detected variational collapse, occupied orbitals have changed
iter: 207 00:40:57    -0.176557  +1.72  -1.56    -0.0000
iter: 208 00:41:02    -0.284520  +1.63  -1.46    -0.0000
iter: 209 00:41:07    -0.359592  +1.61  -1.94    -0.0000
iter: 210 00:41:12    -0.421980  +1.74  -1.50    -0.0000
iter: 211 00:41:16    -0.161705  +1.49  -1.49    -0.0000
iter: 212 00:41:21    -0.017394  +1.86  -1.34    -0.0000
iter: 213 00:41:26    -0.095546  +1.39  -1.48    -0.0000
iter: 214 00:41:30    -0.095647  +0.99  -1.83    -0.0000
iter: 215 00:41:35    -0.085426  +1.06  -2.61    -0.0000
iter: 216 00:41:40    -0.013108  +1.40  -1.52    -0.0000
iter: 217 00:41:44    -0.060796  +1.56  -1.64    -0.0000
iter: 218 00:41:49    -0.123646  +1.59  -1.91    -0.0000
iter: 219 00:41:54    -0.147331  +1.19  -1.53    -0.0000
iter: 220 00:41:58    -0.131382  +0.51  -1.53    -0.0000
iter: 221 00:42:03    -0.111134  +0.37  -2.21    -0.0000
iter: 222 00:42:08    -0.049214  +0.65  -1.57    -0.0000
iter: 223 00:42:13    -0.066837  +0.09  -1.64    -0.0000
iter: 224 00:42:17    -0.066259  +0.79  -1.50    -0.0000
iter: 225 00:42:22    -0.073635  +0.07  -1.97    -0.0000
iter: 226 00:42:27    -0.128448  +0.69  -1.48    -0.0000
iter: 227 00:42:31    -0.097583  +0.51  -1.66    -0.0000
iter: 228 00:42:36    -0.079822  +0.21  -2.18    -0.0000
iter: 229 00:42:41    -0.081202  +0.25  -3.44    -0.0000
iter: 230 00:42:45    -0.077766c -1.00  -2.91    -0.0000
iter: 231 00:42:50    -0.076094  -0.72  -2.82    -0.0000
iter: 232 00:42:55    -0.080887  +0.79  -1.64    -0.0000
iter: 233 00:43:00    -0.100142  +0.69  -1.62    -0.0000
iter: 234 00:43:04    -0.063422  -0.06  -2.01    -0.0000
iter: 235 00:43:09    -0.063747  -0.36  -2.22    -0.0000
iter: 236 00:43:14    -0.052799  -0.16  -2.13    -0.0000
iter: 237 00:43:18    -0.037451  +0.46  -1.58    -0.0000
iter: 238 00:43:23    -0.050726  +0.14  -1.58    -0.0000
iter: 239 00:43:28    -0.056278  -1.04  -2.13    -0.0000
iter: 240 00:43:32    -0.031200  +0.67  -1.63    -0.0000
iter: 241 00:43:37    -0.059218  -1.15  -1.75    -0.0000
iter: 242 00:43:42    -0.059213  -1.15  -5.37c   -0.0000
iter: 243 00:43:46    -0.065313  -1.17  -2.10    -0.0000
iter: 244 00:43:51    -0.067602  -0.95  -2.54    -0.0000
iter: 245 00:43:56    -0.079087  -0.04  -1.95    -0.0000
iter: 246 00:44:01    -0.069129  -1.23  -1.93    -0.0000
iter: 247 00:44:05    -0.069582  -0.38  -2.77    -0.0000
iter: 248 00:44:10    -0.067984c -0.58  -3.39    -0.0000
iter: 249 00:44:15    -0.074600  +0.42  -2.45    -0.0000
iter: 250 00:44:19     0.006421  +0.95  -1.69    -0.0000
iter: 251 00:44:24    -0.060368  +0.40  -1.66    -0.0000
iter: 252 00:44:29    -0.078702  -0.12  -1.61    -0.0000
iter: 253 00:44:33    -0.084545  -0.31  -2.19    -0.0000
iter: 254 00:44:38    -0.078482  -0.43  -2.66    -0.0000
iter: 255 00:44:43    -0.061552  -0.02  -2.19    -0.0000
iter: 256 00:44:48    -0.062477  -0.22  -2.82    -0.0000
iter: 257 00:44:53    -0.062547c -0.96  -2.34    -0.0000
iter: 258 00:44:57    -0.062658c -0.70  -2.72    -0.0000
iter: 259 00:45:02    -0.061967c -0.63  -2.37    -0.0000
iter: 260 00:45:07    -0.062209c -0.33  -1.91    -0.0000
iter: 261 00:45:11    -0.061988c -0.08  -1.82    -0.0000
iter: 262 00:45:16    -0.062119c -0.95  -2.24    -0.0000
iter: 263 00:45:21    -0.062114c -0.97  -4.11c   -0.0000
iter: 264 00:45:25    -0.065735c -0.14  -2.59    -0.0000
iter: 265 00:45:30    -0.068362  -0.05  -3.24    -0.0000
iter: 266 00:45:35    -0.062053  -0.66  -3.13    -0.0000
iter: 267 00:45:39    -0.066356  -0.45  -2.13    -0.0000
iter: 268 00:45:44    -0.062425  -1.56  -2.15    -0.0000
iter: 269 00:45:49    -0.062361c -1.60  -3.73    -0.0000
iter: 270 00:45:54    -0.062410c -1.65  -3.68    -0.0000
iter: 271 00:45:58    -0.061978c -1.22  -2.49    -0.0000
iter: 272 00:46:03    -0.061789c -1.21  -2.80    -0.0000
iter: 273 00:46:08    -0.063237c +0.19  -1.59    -0.0000
iter: 274 00:46:12    -0.059259c -0.39  -1.59    -0.0000
iter: 275 00:46:17    -0.061498c -1.37  -2.49    -0.0000
iter: 276 00:46:22    -0.061523c -1.42  -3.73    -0.0000
iter: 277 00:46:26    -0.062102c -1.70  -2.26    -0.0000
iter: 278 00:46:31    -0.062127c -1.31  -2.27    -0.0000
iter: 279 00:46:36    -0.062204c -2.07  -2.50    -0.0000
iter: 280 00:46:40    -0.062053c -1.63  -2.95    -0.0000
iter: 281 00:46:45    -0.062481c -2.15  -2.33    -0.0000
iter: 282 00:46:50    -0.062247c -1.96  -3.31    -0.0000
iter: 283 00:46:55    -0.064170c -0.84  -2.30    -0.0000
iter: 284 00:46:59    -0.062417c -2.28  -2.32    -0.0000
iter: 285 00:47:04    -0.062414c -2.29  -4.89c   -0.0000
iter: 286 00:47:09    -0.062440c -2.23  -4.33c   -0.0000
iter: 287 00:47:13    -0.062459c -1.86  -3.72    -0.0000
iter: 288 00:47:18    -0.059678c -0.50  -3.03    -0.0000
iter: 289 00:47:23    -0.080711  +0.70  -2.25    -0.0000
iter: 290 00:47:27    -0.063602  -1.01  -2.46    -0.0000
iter: 291 00:47:32    -0.064264  -1.32  -3.38    -0.0000
iter: 292 00:47:37    -0.062005c -0.79  -2.53    -0.0000
iter: 293 00:47:42    -0.041417  +0.73  -2.16    -0.0000
iter: 294 00:47:46    -0.062251  -2.29  -2.05    -0.0000
iter: 295 00:47:51    -0.062240  -2.18  -4.63c   -0.0000
iter: 296 00:47:56    -0.062276c -2.71  -3.63    -0.0000
iter: 297 00:48:00    -0.062276c -3.00  -3.97    -0.0000
iter: 298 00:48:05    -0.062278c -3.39  -4.05c   -0.0000
iter: 299 00:48:10    -0.062279c -2.81  -3.93    -0.0000
iter: 300 00:48:14    -0.062277c -2.72  -4.65c   -0.0000
iter: 301 00:48:19    -0.062223c -2.71  -3.44    -0.0000
iter: 302 00:48:24    -0.062286c -2.31  -3.40    -0.0000
iter: 303 00:48:29    -0.062258c -2.50  -3.50    -0.0000
iter: 304 00:48:33    -0.062278c -2.14  -3.18    -0.0000
iter: 305 00:48:38    -0.062241c -2.51  -3.15    -0.0000
iter: 306 00:48:43    -0.062229c -2.45  -3.88    -0.0000
iter: 307 00:48:47    -0.062954c -0.50  -2.56    -0.0000
iter: 308 00:48:52    -0.062179c -0.80  -3.42    -0.0000
iter: 309 00:48:57    -0.062349c -2.66  -2.75    -0.0000
iter: 310 00:49:01    -0.062221c -2.20  -3.41    -0.0000
iter: 311 00:49:06    -0.062188c -2.55  -3.21    -0.0000
iter: 312 00:49:11    -0.062193c -2.72  -3.95    -0.0000
iter: 313 00:49:16    -0.062187c -2.55  -4.11c   -0.0000
iter: 314 00:49:20    -0.062156c -1.83  -3.02    -0.0000
iter: 315 00:49:25    -0.062150c -1.85  -3.75    -0.0000
iter: 316 00:49:30    -0.062169c -1.73  -3.73    -0.0000
iter: 317 00:49:34    -0.062362c -2.27  -2.54    -0.0000
iter: 318 00:49:39    -0.062267c -2.05  -3.58    -0.0000
iter: 319 00:49:44    -0.062235c -1.19  -2.36    -0.0000
iter: 320 00:49:49    -0.062212c -2.69  -2.49    -0.0000
iter: 321 00:49:53    -0.062275c -2.31  -3.10    -0.0000
iter: 322 00:49:58    -0.062225c -3.02  -3.13    -0.0000
iter: 323 00:50:03    -0.062228c -2.96  -4.31c   -0.0000
iter: 324 00:50:08    -0.062282c -2.25  -4.56c   -0.0000
iter: 325 00:50:12    -0.062227c -3.17  -4.25c   -0.0000
iter: 326 00:50:17    -0.062196c -2.34  -3.81    -0.0000
iter: 327 00:50:22    -0.062405c -1.16  -3.33    -0.0000
iter: 328 00:50:26    -0.062248c -3.21  -3.05    -0.0000
iter: 329 00:50:31    -0.062225c -2.83  -3.69    -0.0000
iter: 330 00:50:36    -0.062216c -2.88  -3.52    -0.0000
iter: 331 00:50:40    -0.062216c -2.86  -5.12c   -0.0000
iter: 332 00:50:45    -0.062217c -3.21  -3.82    -0.0000
iter: 333 00:50:50    -0.062217c -3.26  -4.64c   -0.0000
iter: 334 00:50:55    -0.062217c -3.29  -4.95c   -0.0000
iter: 335 00:50:59    -0.062194c -2.65  -3.59    -0.0000
iter: 336 00:51:04    -0.062222c -3.07  -3.42    -0.0000
iter: 337 00:51:09    -0.062255c -2.68  -3.20    -0.0000
iter: 338 00:51:13    -0.062245c -2.51  -4.15c   -0.0000
iter: 339 00:51:18    -0.062204c -2.40  -2.98    -0.0000
iter: 340 00:51:23    -0.062332c -1.96  -2.94    -0.0000
iter: 341 00:51:28    -0.062232c -2.51  -2.91    -0.0000
iter: 342 00:51:32    -0.074504  +0.12  -2.57    -0.0000
iter: 343 00:51:37    -0.062447  -1.09  -2.70    -0.0000
iter: 344 00:51:42    -0.058678  -0.14  -2.12    -0.0000
iter: 345 00:51:46    -0.066757  -0.23  -1.79    -0.0000
iter: 346 00:51:51    -0.063206  -0.74  -2.29    -0.0000
iter: 347 00:51:56    -0.061807  -1.27  -2.49    -0.0000
iter: 348 00:52:00    -0.062075c -1.68  -3.04    -0.0000
iter: 349 00:52:05    -0.062108c -2.19  -3.03    -0.0000
iter: 350 00:52:10    -0.062109c -2.23  -4.39c   -0.0000
iter: 351 00:52:15    -0.062104c -1.04  -2.42    -0.0000
iter: 352 00:52:19    -0.058325c +0.11  -1.72    -0.0000
iter: 353 00:52:24    -0.062075c -1.61  -1.78    -0.0000
iter: 354 00:52:29    -0.062065c -1.65  -3.91    -0.0000
iter: 355 00:52:33    -0.062021c -1.64  -3.51    -0.0000
iter: 356 00:52:38    -0.062255c -2.86  -2.69    -0.0000
iter: 357 00:52:43    -0.062419c -1.65  -2.58    -0.0000
iter: 358 00:52:47    -0.062267c -1.45  -3.22    -0.0000
iter: 359 00:52:52    -0.062805c -1.15  -2.67    -0.0000
iter: 360 00:52:57    -0.062396c -1.47  -2.70    -0.0000
iter: 361 00:53:02    -0.062386c -1.47  -3.79    -0.0000
iter: 362 00:53:06    -0.062391c -1.46  -4.23c   -0.0000
iter: 363 00:53:11    -0.062395c -1.65  -3.68    -0.0000
iter: 364 00:53:16    -0.062204c -1.17  -3.05    -0.0000
iter: 365 00:53:20    -0.062342c -1.08  -3.86    -0.0000
iter: 366 00:53:25    -0.062331c -0.43  -2.27    -0.0000
iter: 367 00:53:30    -0.061271c -0.90  -2.05    -0.0000
iter: 368 00:53:34    -0.062102c -1.36  -2.42    -0.0000
iter: 369 00:53:39    -0.061970c -1.33  -3.93    -0.0000
iter: 370 00:53:44    -0.061787c -1.55  -2.91    -0.0000
iter: 371 00:53:49    -0.061850c -1.79  -3.34    -0.0000
iter: 372 00:53:53    -0.062019c -1.70  -3.05    -0.0000
iter: 373 00:53:58    -0.061958c -1.55  -3.58    -0.0000
iter: 374 00:54:03    -0.062280c -2.35  -2.74    -0.0000
iter: 375 00:54:07    -0.060542c -0.77  -2.45    -0.0000
iter: 376 00:54:12    -0.063198c -1.20  -2.08    -0.0000
iter: 377 00:54:17    -0.063017c -1.23  -3.70    -0.0000
iter: 378 00:54:22    -0.072828  -0.13  -2.22    -0.0000
iter: 379 00:54:26    -0.063668  -1.31  -2.25    -0.0000
iter: 380 00:54:31    -0.068305  -0.37  -2.17    -0.0000
iter: 381 00:54:36    -0.062893  -0.65  -2.15    -0.0000
iter: 382 00:54:40    -0.063275  -0.59  -3.90    -0.0000
iter: 383 00:54:45    -0.052076  +0.57  -1.86    -0.0000
iter: 384 00:54:50    -0.060932  +0.65  -3.07    -0.0000
iter: 385 00:54:55    -0.037367  +0.73  -1.74    -0.0000
iter: 386 00:54:59    -0.045671  +0.31  -1.74    -0.0000
iter: 387 00:55:04    -0.066853  -0.14  -1.79    -0.0000
iter: 388 00:55:09    -0.044747  +0.24  -1.79    -0.0000
iter: 389 00:55:13     0.063298  +1.18  -1.67    -0.0000
iter: 390 00:55:18    -0.043378  +0.40  -1.67    -0.0000
iter: 391 00:55:23    -0.058852  -0.29  -2.01    -0.0000
iter: 392 00:55:28    -0.060708  -0.19  -2.97    -0.0000
iter: 393 00:55:32    -0.054087  -0.03  -2.93    -0.0000
iter: 394 00:55:37    -0.072727  -0.03  -1.84    -0.0000
iter: 395 00:55:42    -0.076692  +0.21  -2.17    -0.0000
iter: 396 00:55:46    -0.074524c +0.31  -2.89    -0.0000
iter: 397 00:55:51    -0.209041  +1.14  -1.96    -0.0000
iter: 398 00:55:56    -0.126577  +0.99  -2.04    -0.0000
iter: 399 00:56:00    -0.078059  +0.45  -2.43    -0.0000
iter: 400 00:56:05    -0.177429  +0.87  -1.49    -0.0000
iter: 401 00:56:10    -0.088518  -0.09  -1.49    -0.0000
iter: 402 00:56:15    -0.099828  +0.87  -2.25    -0.0000
iter: 403 00:56:19     0.030326  +1.28  -1.81    -0.0000
iter: 404 00:56:24    -0.085011  +0.53  -1.75    -0.0000
iter: 405 00:56:29    -0.105317  -0.02  -1.98    -0.0000
iter: 406 00:56:33    -0.093267  -0.08  -2.17    -0.0000
iter: 407 00:56:38    -0.134987  +0.28  -1.88    -0.0000
iter: 408 00:56:43    -0.150603  +0.67  -1.84    -0.0000
iter: 409 00:56:47    -0.160087  +0.43  -2.48    -0.0000
iter: 410 00:56:52    -0.097835  +0.67  -1.93    -0.0000
iter: 411 00:56:57    -0.172231  +0.26  -2.00    -0.0000
iter: 412 00:57:02    -0.181616  -0.04  -1.98    -0.0000
iter: 413 00:57:06    -0.197161  -0.49  -2.23    -0.0000
iter: 414 00:57:11    -0.195806  -0.39  -2.83    -0.0000
iter: 415 00:57:16    -0.201856  -0.94  -1.93    -0.0000
iter: 416 00:57:20    -0.207591  -0.39  -2.72    -0.0000
iter: 417 00:57:25    -0.203157  -1.05  -3.12    -0.0000
iter: 418 00:57:30    -0.202687  -0.91  -3.35    -0.0000
iter: 419 00:57:34    -0.224695  +0.30  -1.79    -0.0000
iter: 420 00:57:39    -0.204059  -0.39  -1.80    -0.0000
iter: 421 00:57:44    -0.208478  +0.02  -1.98    -0.0000
iter: 422 00:57:49    -0.210780  +0.08  -3.22    -0.0000
iter: 423 00:57:53    -0.208516c -0.88  -2.53    -0.0000
iter: 424 00:57:58    -0.204774  -0.08  -2.16    -0.0000
iter: 425 00:58:03    -0.209664  -1.31  -2.41    -0.0000
iter: 426 00:58:07    -0.209408  -1.14  -3.37    -0.0000
iter: 427 00:58:12    -0.208201c -0.74  -2.50    -0.0000
iter: 428 00:58:17    -0.206321c -0.51  -2.39    -0.0000
iter: 429 00:58:21    -0.189514  -0.06  -2.08    -0.0000
iter: 430 00:58:26    -0.208043  -0.23  -2.22    -0.0000
iter: 431 00:58:31    -0.220292  -0.00  -2.21    -0.0000
iter: 432 00:58:36    -0.222623  -0.12  -2.30    -0.0000
iter: 433 00:58:40    -0.224615  -0.35  -2.76    -0.0000
iter: 434 00:58:45    -0.179738  +0.53  -2.08    -0.0000
iter: 435 00:58:50    -0.289157  +0.90  -2.26    -0.0000
iter: 436 00:58:54    -0.206385  -0.26  -2.28    -0.0000
iter: 437 00:58:59    -0.276387  +0.95  -1.47    -0.0000
iter: 438 00:59:04    -0.199537  +0.45  -1.49    -0.0000
iter: 439 00:59:08    -0.200538  +0.46  -3.65    -0.0000
iter: 440 00:59:13    -0.213036  -0.04  -1.74    -0.0000
iter: 441 00:59:18    -0.217439  -0.11  -2.80    -0.0000
iter: 442 00:59:23    -0.215348  -0.61  -2.63    -0.0000
iter: 443 00:59:27    -0.188565  +0.57  -1.89    -0.0000
iter: 444 00:59:32    -0.221887  -0.78  -1.69    -0.0000
iter: 445 00:59:37    -0.219922  -0.21  -2.03    -0.0000
iter: 446 00:59:41    -0.223854c -0.94  -2.26    -0.0000
iter: 447 00:59:46    -0.223487c -0.76  -2.97    -0.0000
iter: 448 00:59:51    -0.223020c -0.28  -2.12    -0.0000
iter: 449 00:59:56    -0.198711  +0.29  -1.65    -0.0000
iter: 450 01:00:00    -0.223297  -0.26  -1.65    -0.0000
iter: 451 01:00:05    -0.221181  -0.05  -2.29    -0.0000
iter: 452 01:00:10    -0.196149  +0.05  -2.50    -0.0000
iter: 453 01:00:14    -0.220624  -0.09  -2.45    -0.0000
iter: 454 01:00:19    -0.317085  +0.87  -2.23    -0.0000
iter: 455 01:00:24    -0.220864  -0.35  -2.22    -0.0000
iter: 456 01:00:29    -0.228977  +0.07  -1.99    -0.0000
iter: 457 01:00:33    -0.222092  -0.22  -1.97    -0.0000
iter: 458 01:00:38    -0.220547  -0.51  -2.74    -0.0000
iter: 459 01:00:43    -0.219875c -0.97  -2.23    -0.0000
iter: 460 01:00:47    -0.220308c -1.09  -2.90    -0.0000
iter: 461 01:00:52    -0.221406c -0.38  -2.37    -0.0000
iter: 462 01:00:57    -0.220743c -0.30  -1.88    -0.0000
iter: 463 01:01:01    -0.221269c -0.55  -2.67    -0.0000
iter: 464 01:01:06    -0.218824c +0.06  -1.89    -0.0000
iter: 465 01:01:11    -0.226290  -0.93  -2.14    -0.0000
iter: 466 01:01:16    -0.202420  +0.16  -1.83    -0.0000
iter: 467 01:01:20    -0.225606  -0.61  -1.84    -0.0000
iter: 468 01:01:25    -0.229928  -0.38  -1.89    -0.0000
iter: 469 01:01:30    -0.232395  -0.97  -2.48    -0.0000
iter: 470 01:01:34    -0.232520c -0.94  -3.84    -0.0000
iter: 471 01:01:39    -0.232460c -0.48  -2.72    -0.0000
iter: 472 01:01:44    -0.233874c -0.79  -3.12    -0.0000
iter: 473 01:01:48    -0.277693  +0.59  -1.61    -0.0000
iter: 474 01:01:53    -0.235182  -1.08  -1.62    -0.0000
iter: 475 01:01:58    -0.244138  -0.10  -2.58    -0.0000
iter: 476 01:02:02    -0.231871  -0.34  -2.17    -0.0000
iter: 477 01:02:07    -0.243697  +0.60  -2.26    -0.0000
iter: 478 01:02:12    -0.237055  -0.58  -1.60    -0.0000
iter: 479 01:02:17    -0.238460  -1.06  -2.39    -0.0000
iter: 480 01:02:21    -0.239470c -0.45  -2.82    -0.0000
iter: 481 01:02:26    -0.238469c -1.29  -2.50    -0.0000
iter: 482 01:02:31    -0.238496c -1.36  -3.84    -0.0000
iter: 483 01:02:35    -0.239044c -1.34  -2.14    -0.0000
iter: 484 01:02:40    -0.238166c -1.00  -2.06    -0.0000
iter: 485 01:02:45    -0.238235c -0.84  -2.57    -0.0000
iter: 486 01:02:49    -0.236487c -0.92  -2.24    -0.0000
iter: 487 01:02:54    -0.238775c -0.56  -2.01    -0.0000
iter: 488 01:02:59    -0.238548c -0.56  -3.48    -0.0000
iter: 489 01:03:04    -0.229072  -0.50  -2.28    -0.0000
iter: 490 01:03:08    -0.237965  -0.61  -2.50    -0.0000
iter: 491 01:03:13    -0.247103  -0.35  -2.52    -0.0000
iter: 492 01:03:18    -0.292321  +0.59  -1.64    -0.0000
iter: 493 01:03:22    -0.249863  -0.90  -1.64    -0.0000
iter: 494 01:03:27    -0.262754  +0.17  -2.64    -0.0000
iter: 495 01:03:32    -0.249993  -0.94  -2.62    -0.0000
iter: 496 01:03:36    -0.253229  +0.07  -2.57    -0.0000
iter: 497 01:03:41    -0.250333c -0.45  -2.01    -0.0000
iter: 498 01:03:46    -0.252127c -1.03  -2.85    -0.0000
iter: 499 01:03:51    -0.254296c -0.07  -2.37    -0.0000
iter: 500 01:03:55    -0.257004  -0.35  -1.83    -0.0000
iter: 501 01:04:00    -0.253688c -0.32  -3.14    -0.0000
iter: 502 01:04:05    -0.241290  -0.47  -1.90    -0.0000
iter: 503 01:04:09    -0.215021  +0.60  -1.79    -0.0000
iter: 504 01:04:14    -0.240914  -0.38  -1.85    -0.0000
iter: 505 01:04:19    -0.226512  -0.07  -2.16    -0.0000
iter: 506 01:04:23    -0.240638  -0.08  -2.25    -0.0000
iter: 507 01:04:28    -0.258966  -0.06  -2.33    -0.0000
iter: 508 01:04:33    -0.202411  +0.58  -2.12    -0.0000
iter: 509 01:04:38    -0.252994  -0.04  -2.10    -0.0000
iter: 510 01:04:42    -0.267212  -1.16  -1.94    -0.0000
iter: 511 01:04:47    -0.281911  +0.08  -1.87    -0.0000
iter: 512 01:04:52    -0.268073  -1.37  -1.89    -0.0000
iter: 513 01:04:57    -0.268269  -1.13  -3.34    -0.0000
iter: 514 01:05:01    -0.268129c -1.47  -3.20    -0.0000
iter: 515 01:05:06    -0.268531c -0.82  -3.22    -0.0000
iter: 516 01:05:11    -0.209666  +0.89  -1.63    -0.0000
iter: 517 01:05:15    -0.270333  -0.58  -1.71    -0.0000
iter: 518 01:05:20    -0.269124  -1.97  -2.94    -0.0000
iter: 519 01:05:25    -0.269156c -2.03  -4.22c   -0.0000
iter: 520 01:05:29    -0.247464  +0.12  -1.80    -0.0000
iter: 521 01:05:34    -0.269617  -2.21  -1.85    -0.0000
iter: 522 01:05:39    -0.269594  -2.40  -3.30    -0.0000
iter: 523 01:05:44    -0.269594c -2.76  -3.64    -0.0000
iter: 524 01:05:48    -0.269582c -3.68  -3.07    -0.0000
iter: 525 01:05:53    -0.269589c -3.50  -3.66    -0.0000
iter: 526 01:05:58    -0.269587c -3.37  -4.65c   -0.0000
iter: 527 01:06:02    -0.269604c -4.32  -3.69    -0.0000
iter: 528 01:06:07    -0.269603c -3.09  -3.62    -0.0000
iter: 529 01:06:12    -0.269610c -4.14  -3.94    -0.0000
iter: 530 01:06:16    -0.269632c -2.82  -3.33    -0.0000
iter: 531 01:06:21    -0.269611c -4.53  -3.31    -0.0000
iter: 532 01:06:26    -0.269616c -3.18  -4.07c   -0.0000
iter: 533 01:06:31    -0.269610c -4.06  -4.21c   -0.0000
iter: 534 01:06:35    -0.269640c -2.03  -3.72    -0.0000
iter: 535 01:06:40    -0.269615c -3.79  -3.42    -0.0000
iter: 536 01:06:45    -0.269615c -3.98  -5.06c   -0.0000
iter: 537 01:06:49    -0.269618c -3.04  -4.21c   -0.0000
iter: 538 01:06:54    -0.269617c -3.97  -3.83    -0.0000
iter: 539 01:06:59    -0.269617c -4.36  -4.53c   -0.0000
iter: 540 01:07:03    -0.269620c -3.80  -3.70    -0.0000
iter: 541 01:07:08    -0.269609c -2.77  -3.70    -0.0000
iter: 542 01:07:13    -0.269623c -3.25  -3.28    -0.0000
iter: 543 01:07:17    -0.269620c -3.76  -3.47    -0.0000
iter: 544 01:07:22    -0.269620c -4.90  -3.93    -0.0000
iter: 545 01:07:27    -0.269620c -4.67  -5.23c   -0.0000
iter: 546 01:07:32    -0.269621c -6.04c -4.30c   -0.0000

Occupied states converged after 1092 e/g evaluations

Converged after 546 iterations.

Dipole moment: (-0.000011, 0.000105, -1.092793) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000013)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.634020)
   1 H  ( 0.000000,  0.000000,  0.013415)
   2 H  ( 0.000000,  0.000000,  0.013419)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:         +9.987855
Potential:       -5.968341
External:        +0.000000
XC:              -7.110954
Entropy (-ST):   +0.000000
Local:           +0.077533
SIC:             +2.744285
--------------------------
Free energy:     -0.269621
Extrapolated:    -0.269621

Spin contamination: 0.964245 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.79071    1.00000    -41.06096    1.00000
    1    -26.61302    1.00000    -27.35445    1.00000
    2    -22.84700    1.00000    -23.62826    1.00000
    3     -1.36800    1.00000    -23.25399    1.00000
    4    -12.27211    0.00000     -3.22237    0.00000
    5     -3.71973    0.00000     -1.13650    0.00000
    6     -1.81597    0.00000      1.17628    0.00000
    7      0.53642    0.00000      1.42491    0.00000
    8      0.86479    0.00000      1.68207    0.00000
    9      0.89036    0.00000      1.78424    0.00000
   10      2.39327    0.00000      3.44433    0.00000
   11      3.04368    0.00000      3.61310    0.00000
   12      4.67540    0.00000      4.87817    0.00000
   13      4.87013    0.00000      5.57898    0.00000
   14      5.41417    0.00000      5.99105    0.00000
   15      8.99298    0.00000      9.92746    0.00000
   16      9.99437    0.00000     10.53137    0.00000
   17     10.74944    0.00000     11.22675    0.00000
   18     12.89716    0.00000     13.63234    0.00000
   19     15.75788    0.00000     15.53125    0.00000
   20     19.93531    0.00000     19.27717    0.00000
   21     20.21342    0.00000     20.30734    0.00000
   22     20.90892    0.00000     20.34502    0.00000
   23     23.33264    0.00000     23.48622    0.00000
   24     26.44156    0.00000     24.50953    0.00000
   25     28.11050    0.00000     28.09610    0.00000
   26     29.00370    0.00000     28.63148    0.00000
   27     40.79226    0.00000     41.09759    0.00000
   28     41.96055    0.00000     41.92296    0.00000
   29     44.43816    0.00000     44.22449    0.00000
   30     49.60641    0.00000     49.02309    0.00000
   31     49.85037    0.00000     49.71834    0.00000
   32     53.16282    0.00000     53.23783    0.00000
   33     53.54528    0.00000     53.87850    0.00000
   34     59.72957    0.00000     59.29909    0.00000
   35     81.03902    0.00000     79.11907    0.00000
   36     81.28312    0.00000     79.59346    0.00000
   37     81.69151    0.00000     80.52204    0.00000
   38     88.85027    0.00000     86.85322    0.00000
   39     95.10046    0.00000     94.96342    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    -30.40329    1.00000    2    -31.78128    1.00000
    2    -30.40103    1.00000    0    -31.78066    1.00000
    0    -28.04254    1.00000    1    -25.86846    1.00000
    7    -12.19466    0.00000    3    -25.86726    1.00000
    5     -2.92446    0.00000    4     -3.21748    0.00000
    3     -1.77188    1.00000    5     -1.13370    0.00000
    4     -1.49353    0.00000    6      1.18441    0.00000
    6      0.05449    0.00000    7      1.45947    0.00000
    8      0.38374    0.00000    8      1.70311    0.00000
    9      0.89505    0.00000    9      1.76738    0.00000
   10      2.39253    0.00000   10      3.42527    0.00000
   11      2.98964    0.00000   11      3.59999    0.00000
   12      4.67636    0.00000   12      4.87834    0.00000
   13      4.82558    0.00000   13      5.57359    0.00000
   14      5.41086    0.00000   14      5.98345    0.00000
   15      8.99935    0.00000   15      9.93196    0.00000
   16      9.96686    0.00000   16     10.53060    0.00000
   17     10.73632    0.00000   17     11.22375    0.00000
   18     12.88986    0.00000   18     13.62801    0.00000
   19     15.72985    0.00000   19     15.53178    0.00000
   20     19.93620    0.00000   20     19.27733    0.00000
   21     20.21353    0.00000   21     20.31052    0.00000
   22     20.90855    0.00000   22     20.34528    0.00000
   23     23.29271    0.00000   23     23.48436    0.00000
   24     26.43746    0.00000   24     24.50910    0.00000
   25     28.10387    0.00000   25     28.09509    0.00000
   26     28.99918    0.00000   26     28.62736    0.00000
   27     40.79119    0.00000   27     41.09718    0.00000
   28     41.96003    0.00000   28     41.92258    0.00000
   29     44.43775    0.00000   29     44.22434    0.00000
   30     49.60226    0.00000   30     49.02331    0.00000
   31     49.85041    0.00000   31     49.71823    0.00000
   32     53.16197    0.00000   32     53.23728    0.00000
   33     53.54424    0.00000   33     53.87845    0.00000
   34     59.72835    0.00000   34     59.29893    0.00000
   35     81.03892    0.00000   35     79.11896    0.00000
   36     81.28290    0.00000   36     79.59341    0.00000
   37     81.69139    0.00000   37     80.52179    0.00000
   38     88.84966    0.00000   38     86.85290    0.00000
   39     95.09972    0.00000   39     94.96303    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.020562 -12.462718  -0.442156    1.000  1.000
band:   1   11.304327 -11.598901  -0.294574    1.000  1.000
band:   2   11.303904 -11.598557  -0.294653    1.000  1.000
band:   3    2.574511  -3.087976  -0.513465    1.000  1.000
---------------------------------------------------------
Total       37.203303 -38.748152  -1.544849


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.476807 -11.712975  -0.236167    1.000  1.000
band:   1   11.194886 -11.558443  -0.363557    1.000  1.000
band:   2   11.477051 -11.713227  -0.236176    1.000  1.000
band:   3   11.195184 -11.558720  -0.363536    1.000  1.000
---------------------------------------------------------
Total       45.343928 -46.543364  -1.199436


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.020     0.020   0.0% |
LCAO WFS Initialize:                       0.746     0.038   0.0% |
 Hamiltonian:                              0.708     0.002   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
  Communicate:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.026     0.026   0.0% |
  Poisson:                                 0.157     0.008   0.0% |
   Communicate from 1D:                    0.033     0.033   0.0% |
   Communicate from 2D:                    0.027     0.027   0.0% |
   Communicate to 1D:                      0.025     0.025   0.0% |
   Communicate to 2D:                      0.033     0.033   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.021     0.021   0.0% |
  XC 3D grid:                              0.468     0.468   0.0% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.000     0.000   0.0% |
Redistribute:                              0.000     0.000   0.0% |
SCF-cycle:                              2593.023     0.886   0.0% |
 Density:                                  0.080     0.000   0.0% |
  Atomic density matrices:                 0.047     0.047   0.0% |
  Mix:                                     0.032     0.032   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.000   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              2588.898     0.134   0.0% |
  Broadcast gradients:                     0.032     0.032   0.0% |
  Calculate gradients:                  1697.004     0.301   0.0% |
   Construct Gradient Matrix:           1631.266     1.164   0.0% |
    Construct Density, Charge, adn DM:     1.225     1.225   0.0% |
    Get Pseudo Potential:                980.679     7.108   0.3% |
     ODD Hartree integrate:                6.333     6.333   0.2% |
     ODD Poisson:                        429.139   124.413   4.8% |-|
      Communicate from 1D:                70.581    70.581   2.7% ||
      Communicate from 2D:                63.038    63.038   2.4% ||
      Communicate to 1D:                  72.922    72.922   2.8% ||
      Communicate to 2D:                  73.584    73.584   2.8% ||
      FFT 1D:                              8.070     8.070   0.3% |
      FFT 2D:                             16.532    16.532   0.6% |
     ODD XC 3D grid:                     538.099   538.099  20.7% |-------|
    ODD Potential Matrices:                1.769     1.769   0.1% |
    PAW:                                 398.198     0.103   0.0% |
     Hartree-PAW:                          0.274     0.035   0.0% |
      ghat-PAW:                            0.239     0.239   0.0% |
     Wait for sum:                       397.787   397.787  15.3% |-----|
     xc-PAW:                               0.035     0.035   0.0% |
    Potential matrix - PAW:              248.231   248.231   9.6% |---|
   DenseAtomicCorrection:                  0.078     0.078   0.0% |
   Distribute overlap matrix:             64.688    64.688   2.5% ||
   Potential matrix:                       0.102     0.102   0.0% |
   Residual:                               0.160     0.160   0.0% |
   Sum over cells:                         0.409     0.409   0.0% |
  Density:                                87.763     0.018   0.0% |
   Atomic density matrices:               51.623    51.623   2.0% ||
   Mix:                                   35.201    35.201   1.4% ||
   Multipole moments:                      0.109     0.109   0.0% |
   Normalize:                              0.260     0.260   0.0% |
   Pseudo density:                         0.552     0.412   0.0% |
    Calculate density matrix:              0.101     0.101   0.0% |
    Construct density:                     0.022     0.022   0.0% |
    Symmetrize density:                    0.017     0.017   0.0% |
  Get Search Direction:                    0.570     0.570   0.0% |
  Get canonical representation:           21.677     0.035   0.0% |
   Calculate projections:                  0.001     0.001   0.0% |
   Construct Density, Charge, adn DM:      0.015     0.015   0.0% |
   DenseAtomicCorrection:                  0.001     0.001   0.0% |
   Distribute overlap matrix:              0.835     0.835   0.0% |
   Get Pseudo Potential:                  12.476     0.091   0.0% |
    ODD Hartree integrate:                 0.081     0.081   0.0% |
    ODD Poisson:                           5.458     1.592   0.1% |
     Communicate from 1D:                  0.892     0.892   0.0% |
     Communicate from 2D:                  0.802     0.802   0.0% |
     Communicate to 1D:                    0.917     0.917   0.0% |
     Communicate to 2D:                    0.936     0.936   0.0% |
     FFT 1D:                               0.105     0.105   0.0% |
     FFT 2D:                               0.216     0.216   0.0% |
    ODD XC 3D grid:                        6.846     6.846   0.3% |
   ODD Potential Matrices:                 0.023     0.023   0.0% |
   PAW:                                    5.102     0.001   0.0% |
    Hartree-PAW:                           0.003     0.000   0.0% |
     ghat-PAW:                             0.003     0.003   0.0% |
    Wait for sum:                          5.097     5.097   0.2% |
    xc-PAW:                                0.000     0.000   0.0% |
   Potential matrix:                       0.001     0.001   0.0% |
   Potential matrix - PAW:                 3.182     3.182   0.1% |
   Sum over cells:                         0.006     0.006   0.0% |
  Hamiltonian:                           779.979     2.320   0.1% |
   Atomic:                                 0.309     0.304   0.0% |
    XC Correction:                         0.005     0.005   0.0% |
   Calculate atomic Hamiltonians:          0.390     0.390   0.0% |
   Communicate:                           53.383    53.383   2.1% ||
   Hartree integrate/restrict:            32.383    32.383   1.2% |
   New Kinetic Energy:                     0.227     0.108   0.0% |
    Pseudo part:                           0.119     0.119   0.0% |
   Poisson:                              169.420     6.524   0.3% |
    Communicate from 1D:                  34.861    34.861   1.3% ||
    Communicate from 2D:                  28.914    28.914   1.1% |
    Communicate to 1D:                    27.553    27.553   1.1% |
    Communicate to 2D:                    38.419    38.419   1.5% ||
    FFT 1D:                               10.914    10.914   0.4% |
    FFT 2D:                               22.235    22.235   0.9% |
   XC 3D grid:                           517.708   517.708  19.9% |-------|
   vbar:                                   3.840     3.840   0.1% |
  Preconditioning::                        0.095     0.095   0.0% |
  Unitary rotation:                        1.644     0.215   0.0% |
   Broadcast u_nn:                         0.110     0.110   0.0% |
   Calculate projections:                  0.043     0.043   0.0% |
   Pade Approximants:                      1.276     1.276   0.0% |
 Get canonical representation:             1.552     0.002   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.001     0.001   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.060     0.060   0.0% |
  Get Pseudo Potential:                    0.894     0.007   0.0% |
   ODD Hartree integrate:                  0.006     0.006   0.0% |
   ODD Poisson:                            0.391     0.114   0.0% |
    Communicate from 1D:                   0.064     0.064   0.0% |
    Communicate from 2D:                   0.056     0.056   0.0% |
    Communicate to 1D:                     0.068     0.068   0.0% |
    Communicate to 2D:                     0.067     0.067   0.0% |
    FFT 1D:                                0.007     0.007   0.0% |
    FFT 2D:                                0.015     0.015   0.0% |
   ODD XC 3D grid:                         0.491     0.491   0.0% |
  ODD Potential Matrices:                  0.002     0.002   0.0% |
  PAW:                                     0.364     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.364     0.364   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.228     0.228   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.712     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:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.029     0.029   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.155     0.007   0.0% |
   Communicate from 1D:                    0.031     0.031   0.0% |
   Communicate from 2D:                    0.027     0.027   0.0% |
   Communicate to 1D:                      0.025     0.025   0.0% |
   Communicate to 2D:                      0.036     0.036   0.0% |
   FFT 1D:                                 0.010     0.010   0.0% |
   FFT 2D:                                 0.020     0.020   0.0% |
  XC 3D grid:                              0.472     0.472   0.0% |
  vbar:                                    0.003     0.003   0.0% |
 Initial Localization:                     0.886     0.886   0.0% |
 Orthonormalize:                           0.007     0.000   0.0% |
  Orthonormalize:                          0.007     0.007   0.0% |
ST tci:                                    0.001     0.001   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.366     0.366   0.0% |
mktci:                                     0.003     0.003   0.0% |
Other:                                     2.171     2.171   0.1% |
-----------------------------------------------------------------
Total:                                            2596.331 100.0%

Memory usage: 273.86 MiB
Date: Fri Oct  6 01:07:34 2023
