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

User:   aes38@compute-54
Date:   Mon Oct  2 15:12:30 2023
Arch:   x86_64
Pid:    2367621
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext
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:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

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

Densities:
  Coarse grid: 132*144*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: 178.84 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 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: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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.)

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
 

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 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: [0, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.34 MiB
  Calculator: 28.13 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.49 MiB
      Arrays: 7.64 MiB
      XC: 0.85 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 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: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

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

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:13:48    -7.074922  -0.52  -3.60    -0.0000           3
iter:   2 15:13:59    -7.120102  +0.06  -3.74    -0.0000           8
iter:   3 15:14:17    -7.010062  +1.41  -2.73    +0.0000          14
iter:   4 15:14:28    -7.131695  +0.43  -4.29c   -0.0000           8
iter:   5 15:14:37    -7.151301  -0.06  -4.12c   +0.0000           7
iter:   6 15:14:48    -7.156380  -0.26  -4.04c   +0.0000           8
iter:   7 15:14:57    -7.157426  -0.17  -4.37c   -0.0000           7
iter:   8 15:15:09    -7.151625  +0.29  -4.63c   +0.0000           9
iter:   9 15:15:18    -7.163690  -0.51  -4.33c   -0.0000           7
iter:  10 15:15:26    -7.166147  -0.91  -4.22c   -0.0000           6
iter:  11 15:15:33    -7.166801c -1.04  -4.40c   -0.0000           5
iter:  12 15:15:43    -7.166635c -0.75  -4.66c   -0.0000           6
iter:  13 15:15:52    -7.167172c -0.96  -4.87c   -0.0000           7
iter:  14 15:15:58    -7.167693c -1.40  -4.20c   -0.0000           4
iter:  15 15:16:04    -7.167844c -1.52  -4.52c   -0.0000           5
iter:  16 15:16:12    -7.167392c -0.84  -4.59c   +0.0000           6
iter:  17 15:16:19    -7.167567c -1.04  -4.24c   +0.0000           5
iter:  18 15:16:28    -7.163499  -0.33  -4.54c   +0.0000           7
iter:  19 15:16:35    -7.164897  -0.31  -3.24    -0.0000           5
iter:  20 15:18:46    -7.108784  +0.95  -1.71    +0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 15:19:07    -7.058922  +0.80  -4.47c   -0.0000           8
iter:  22 15:19:18    -7.079699  +1.06  -4.17c   -0.0000           8
iter:  23 15:19:34    -7.087950  +0.83  -4.61c   +0.0000          12
iter:  24 15:19:46    -7.138457  +0.50  -3.84    -0.0000           9
iter:  25 15:21:55    -7.159448  -0.49  -1.67    +0.0000         101
iter:  26 15:24:19    -7.162190  -0.64  -2.90    -0.0000           8
iter:  27 15:24:28    -7.162677c -0.30  -3.07    -0.0000           7
iter:  28 15:24:37    -7.163273c -0.16  -3.72    -0.0000           7
iter:  29 15:24:48    -7.160720c +0.22  -3.99    -0.0000           7
iter:  30 15:24:53    -7.166436  -0.51  -3.83    -0.0000           3
iter:  31 15:25:00    -7.167624  -0.83  -4.90c   -0.0000           6
iter:  32 15:25:10    -7.167736c -0.37  -4.25c   -0.0000           7
iter:  33 15:25:36    -5.803041  +2.04  -1.66    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  34 15:25:51    -5.997474  +0.73  -0.80    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 15:26:31    -6.689457  +0.72  -2.42    -0.0000          11
iter:  36 15:26:44    -6.306877  +1.07  -1.72    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 15:27:18    -5.835057  +1.55  -3.70    -0.0000          19
iter:  38 15:27:31    -5.982417  +0.94  -3.28    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 15:28:08    -7.059320  +0.80  -4.57c   -0.0000          11
iter:  40 15:28:23    -7.107937  +0.63  -4.76c   -0.0000          11
iter:  41 15:28:36    -7.109338  +0.36  -4.07c   -0.0000          10
iter:  42 15:28:47    -7.130789  +0.02  -4.02c   -0.0000           7
iter:  43 15:29:03    -7.029283  +0.95  -4.79c   -0.0000          13
iter:  44 15:29:17    -7.143966  +0.42  -1.64    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 15:30:22    -7.172179  +0.31  -1.64    -0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 15:30:54    -7.152834  +0.25  -4.02c   +0.0000          12
iter:  47 15:31:04    -7.162032  -0.53  -3.76    -0.0000           8
iter:  48 15:31:16    -7.140308  +0.74  -4.06c   +0.0000           8
iter:  49 15:31:25    -7.163504  -0.21  -3.47    +0.0000           7
iter:  50 15:31:31    -7.166584  -1.35  -3.74    -0.0000           4
iter:  51 15:31:36    -7.166282c -0.55  -3.64    +0.0000           4
iter:  52 15:31:46    -7.165118c -0.14  -3.84    -0.0000           7
iter:  53 15:31:56    -7.168062c -0.49  -3.88    -0.0000           7
iter:  54 15:32:10    -7.144507  +0.74  -1.63    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 15:32:38    -7.131999  +0.70  -4.21c   -0.0000          12
iter:  56 15:32:48    -7.150623  +0.29  -4.46c   +0.0000           8
iter:  57 15:33:02    -7.156808  +0.34  -3.93    +0.0000          10
iter:  58 15:33:15    -7.158164  +0.63  -3.34    -0.0000          10
iter:  59 15:33:28    -7.158300c +1.08  -1.66    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 15:33:53    -7.145369  +0.64  -4.77c   -0.0000          10
iter:  61 15:34:05    -7.158750  +0.13  -1.56    -0.0000           9
iter:  62 15:34:22    -7.163289  -0.11  -4.25c   -0.0000          13
iter:  63 15:34:31    -7.167174  -0.12  -3.37    -0.0000           7
iter:  64 15:35:11    -7.096754  +1.02  -1.65    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 15:35:25    -6.967776  +1.71  -0.80    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 15:35:50    -7.125939  +0.80  -4.21c   +0.0000           9
iter:  67 15:36:00    -7.156047  +0.13  -4.26c   +0.0000           7
iter:  68 15:38:09    -7.164120  -0.52  -1.98    +0.0000         101
iter:  69 15:40:20    -7.166645  -0.81  -1.66    +0.0000         101
iter:  70 15:40:33    -7.170107  -0.78  -3.09    -0.0000          10
iter:  71 15:40:44    -7.166478c -0.25  -3.34    -0.0000           8
iter:  72 15:40:53    -7.172762  -0.91  -3.52    -0.0000           7
iter:  73 15:41:04    -7.149329  +0.31  -3.66    -0.0000           8
iter:  74 15:41:14    -7.172913  -0.38  -3.52    +0.0000           8
iter:  75 15:41:54    -7.133211  +0.48  -1.66    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 15:42:09    -7.089030  +1.20  -0.80    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 15:42:24    -7.056628  +1.13  -0.79    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 15:44:23    -6.107445  +1.25  -0.80    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 15:44:43    -7.154257  -0.57  -4.31c   +0.0000           8
iter:  80 15:44:53    -7.156475  +0.23  -3.44    -0.0000           7
iter:  81 15:45:02    -7.135913  +0.93  -4.39c   -0.0000           7
iter:  82 15:45:06    -7.163100  -0.08  -3.50    -0.0000           3
iter:  83 15:45:14    -7.165502  -0.34  -4.36c   -0.0000           6
iter:  84 15:45:22    -7.166082c -0.37  -4.06c   -0.0000           6
iter:  85 15:45:32    -7.165672c -0.20  -4.10c   +0.0000           7
iter:  86 15:45:41    -7.166579c -0.10  -4.12c   +0.0000           7
iter:  87 15:46:20    -7.127149  +0.88  -1.64    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 15:46:45    -7.144443  +0.26  -4.51c   +0.0000           9
iter:  89 15:46:55    -7.152541  +0.24  -3.84    -0.0000           7
iter:  90 15:47:08    -7.160750  +0.32  -4.34c   +0.0000          10
iter:  91 15:47:19    -7.169853  -0.16  -3.38    -0.0000           8
iter:  92 15:47:45    -5.836721  +2.37  -2.18    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 15:48:32    -6.393606  +1.55  -2.06    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 15:49:03    -7.070168  +0.94  -4.32c   +0.0000          12
iter:  95 15:51:14    -7.108104  +0.52  -1.69    +0.0000         101
iter:  96 15:53:36    -7.161546  +0.09  -3.83    -0.0000           8
iter:  97 15:53:51    -7.147136  +0.64  -4.30c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 15:54:15    -7.125793  +0.78  -4.03c   +0.0000          10
iter:  99 15:54:26    -7.152845  +0.11  -4.70c   +0.0000           9
iter: 100 15:54:41    -7.148132  +0.42  -4.12c   +0.0000          11
iter: 101 15:56:51    -7.157308  -0.06  -1.65    +0.0000         101
iter: 102 15:57:04    -7.057275  +1.13  -3.75    +0.0000          10
iter: 103 15:57:19    -7.162481  -0.23  -4.45c   +0.0000          11
iter: 104 15:59:31    -7.161806  +0.05  -1.65    +0.0000         101
iter: 105 15:59:41    -7.166841  -0.98  -3.42    +0.0000           8
iter: 106 15:59:55    -7.161977  +0.09  -4.13c   +0.0000          10
iter: 107 16:00:09    -7.163664  -0.04  -4.01c   +0.0000          11
iter: 108 16:01:27    -5.957198  +1.36  -1.81    +0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 16:02:06    -6.300567  +0.78  -1.63    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 16:02:39    -6.959266  +0.70  -3.52    +0.0000           9
iter: 111 16:02:56    -7.048002  +1.10  -3.58    +0.0000          13
iter: 112 16:03:12    -7.038575  +1.34  -4.04c   +0.0000          12
iter: 113 16:03:27    -7.147344  +0.14  -3.80    +0.0000          11
iter: 114 16:03:42    -7.147397  +0.50  -3.63    +0.0000          11
iter: 115 16:04:01    -7.160946  +0.24  -3.85    +0.0000          14
iter: 116 16:04:19    -7.170839  -0.22  -4.56c   +0.0000          14
iter: 117 16:04:33    -7.172607  -0.10  -4.08c   +0.0000          10
iter: 118 16:04:47    -7.174949  +0.15  -4.80c   +0.0000          11
iter: 119 16:05:01    -7.178654  +0.18  -4.24c   +0.0000          11
iter: 120 16:05:15    -7.188838  +0.07  -4.63c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 16:05:26    -7.205565  -0.39  -4.70c   -0.0000           7
iter: 122 16:05:36    -7.206817  +0.14  -4.93c   +0.0000           8
iter: 123 16:05:46    -7.212756  +0.13  -3.61    -0.0000           7
iter: 124 16:05:55    -7.221255  -0.17  -3.78    +0.0000           7
iter: 125 16:06:04    -7.220935  +0.36  -3.67    -0.0000           7
iter: 126 16:06:15    -7.211229  +0.76  -4.99c   -0.0000           8
iter: 127 16:06:26    -7.236244  +0.06  -4.53c   -0.0000           8
iter: 128 16:06:34    -7.243370  -0.13  -3.70    -0.0000           6
iter: 129 16:06:42    -7.246817  -0.34  -4.07c   -0.0000           6
iter: 130 16:06:50    -7.247202c -0.05  -4.11c   -0.0000           6
iter: 131 16:06:58    -7.247238c +0.08  -4.04c   -0.0000           6
iter: 132 16:07:06    -7.251447  -0.67  -3.56    +0.0000           6
iter: 133 16:07:13    -7.252613  -0.73  -4.43c   +0.0000           5
iter: 134 16:07:20    -7.252813c -0.56  -3.95    +0.0000           5
iter: 135 16:07:28    -7.251267c -0.14  -2.77    +0.0000           6
iter: 136 16:07:34    -7.253324c -0.93  -3.98    +0.0000           5
iter: 137 16:07:40    -7.253747c -0.93  -4.51c   +0.0000           4
iter: 138 16:07:47    -7.253666c -0.89  -3.98    +0.0000           5
iter: 139 16:07:55    -7.252705c -0.40  -4.08c   +0.0000           6
iter: 140 16:08:01    -7.253723c -1.25  -4.00    +0.0000           5
iter: 141 16:08:05    -7.253618c -1.27  -4.10c   +0.0000           3
iter: 142 16:08:11    -7.253362c -1.34  -4.06c   +0.0000           4
iter: 143 16:08:19    -7.252591c -0.89  -4.30c   +0.0000           6
iter: 144 16:08:22    -7.252750c -1.15  -4.00    +0.0000           2
iter: 145 16:08:25    -7.253022c -1.94  -4.13c   +0.0000           2
iter: 146 16:08:28    -7.252919c -2.10  -4.16c   +0.0000           2
iter: 147 16:08:33    -7.252621c -1.78  -4.83c   +0.0000           4
iter: 148 16:08:38    -7.252208c -1.43  -4.03c   +0.0000           3
iter: 149 16:08:40    -7.252316c -2.05  -4.43c   +0.0000           1
iter: 150 16:08:42    -7.252390c -2.15  -4.45c   +0.0000           1
iter: 151 16:08:45    -7.252210c -1.80  -4.09c   +0.0000           2
iter: 152 16:08:46    -7.252140c -2.11  -4.28c   +0.0000           1
iter: 153 16:08:51    -7.252133c -2.41  -4.19c   +0.0000           3
iter: 154 16:08:52    -7.252000c -2.36  -4.22c   +0.0000           1
iter: 155 16:08:54    -7.251948c -2.27  -4.40c   +0.0000           1
iter: 156 16:08:57    -7.251887c -2.57  -4.62c   +0.0000           2
iter: 157 16:08:59    -7.251785c -2.49  -4.46c   +0.0000           1
iter: 158 16:09:00    -7.251813c -2.89  -4.88c   +0.0000           1
iter: 159 16:09:02    -7.251819c -2.78  -4.89c   +0.0000           1
iter: 160 16:09:04    -7.251799c -2.74  -4.69c   +0.0000           1
iter: 161 16:09:05    -7.251787c -3.02  -4.91c   +0.0000           1
iter: 162 16:09:07    -7.251756c -2.98  -4.81c   +0.0000           1
iter: 163 16:09:09    -7.251749c -3.21  -4.88c   +0.0000           1
iter: 164 16:09:10    -7.251747c -3.47  -5.04c   +0.0000           1
iter: 165 16:09:12    -7.251741c -3.25  -4.72c   +0.0000           1
iter: 166 16:09:14    -7.251742c -2.95  -4.73c   +0.0000           1
iter: 167 16:09:15    -7.251742c -3.59  -5.46c   +0.0000           1
iter: 168 16:09:18    -7.251742c -3.93  -4.39c   +0.0000           2
iter: 169 16:09:20    -7.251739c -3.90  -5.04c   +0.0000           1
iter: 170 16:09:22    -7.251729c -3.49  -4.72c   +0.0000           1
iter: 171 16:09:23    -7.251723c -4.03  -5.25c   +0.0000           1
iter: 172 16:09:25    -7.251721c -4.17  -5.29c   +0.0000           1
iter: 173 16:09:26    -7.251716c -4.03  -5.05c   +0.0000           1
iter: 174 16:09:28    -7.251712c -3.59  -4.96c   +0.0000           1
iter: 175 16:09:31    -7.251700c -3.30  -4.18c   +0.0000           2
iter: 176 16:09:32    -7.251707c -3.66  -5.13c   +0.0000           1
iter: 177 16:09:34    -7.251703c -3.78  -5.44c   +0.0000           1
iter: 178 16:09:38    -7.251669c -2.89  -4.19c   +0.0000           3
iter: 179 16:09:40    -7.251685c -3.81  -5.10c   +0.0000           1
iter: 180 16:09:42    -7.251684c -4.31  -5.76c   +0.0000           1
iter: 181 16:09:43    -7.251676c -4.25  -5.43c   +0.0000           1
iter: 182 16:09:45    -7.251663c -3.94  -5.34c   +0.0000           1
iter: 183 16:09:48    -7.251574c -2.72  -4.27c   +0.0000           2
iter: 184 16:09:49    -7.251569c -2.96  -5.68c   +0.0000           1
iter: 185 16:09:52    -7.250840c -1.28  -4.02c   +0.0000           2
iter: 186 16:09:57    -7.251578c -2.25  -5.48c   -0.0000           3
iter: 187 16:09:58    -7.251519c -2.13  -4.87c   +0.0000           1
iter: 188 16:10:00    -7.251544c -3.11  -5.42c   -0.0000           1
iter: 189 16:10:01    -7.251518c -2.83  -5.17c   +0.0000           1
iter: 190 16:10:03    -7.251515c -3.40  -5.63c   +0.0000           1
iter: 191 16:10:05    -7.251494c -3.34  -5.18c   +0.0000           1
iter: 192 16:10:06    -7.251341c -1.88  -4.58c   -0.0000           1
iter: 193 16:10:08    -7.251455c -3.20  -4.75c   +0.0000           1
iter: 194 16:10:09    -7.251448c -3.57  -5.57c   +0.0000           1
iter: 195 16:10:11    -7.251347c -2.54  -4.61c   -0.0000           1
iter: 196 16:10:13    -7.251416c -3.18  -4.98c   -0.0000           1
iter: 197 16:10:14    -7.251390c -3.44  -5.21c   +0.0000           1
iter: 198 16:10:16    -7.251374c -3.86  -5.47c   +0.0000           1
iter: 199 16:10:18    -7.251362c -4.04  -5.49c   -0.0000           1
iter: 200 16:10:19    -7.251338c -3.76  -5.05c   +0.0000           1
iter: 201 16:10:21    -7.251319c -3.42  -5.08c   -0.0000           1
iter: 202 16:10:23    -7.251328c -4.08  -5.83c   +0.0000           1
iter: 203 16:10:24    -7.251325c -4.21  -5.44c   +0.0000           1
iter: 204 16:10:26    -7.251322c -4.26  -5.51c   +0.0000           1
iter: 205 16:10:29    -7.251318c -4.17  -5.45c   +0.0000           1
iter: 206 16:10:31    -7.251317c -4.44  -5.59c   -0.0000           1
iter: 207 16:10:32    -7.251318c -4.45  -5.43c   +0.0000           1
iter: 208 16:10:35    -7.251321c -4.14  -4.58c   -0.0000           2
iter: 209 16:10:37    -7.251324c -4.17  -5.46c   -0.0000           1
iter: 210 16:10:38    -7.251326c -4.44  -5.59c   -0.0000           1
iter: 211 16:10:40    -7.251327c -4.43  -5.50c   -0.0000           1
iter: 212 16:10:42    -7.251326c -4.42  -5.58c   -0.0000           1
iter: 213 16:10:44    -7.251324c -4.34  -5.72c   -0.0000           1
iter: 214 16:10:46    -7.251320c -4.45  -5.72c   -0.0000           1
iter: 215 16:10:48    -7.251319c -3.95  -5.96c   -0.0000           1
iter: 216 16:10:49    -7.251314c -3.87  -5.55c   -0.0000           1
iter: 217 16:10:51    -7.251316c -4.64  -6.01c   -0.0000           1
iter: 218 16:10:52    -7.251316c -5.05  -6.22c   -0.0000           1
iter: 219 16:10:54    -7.251315c -4.84  -5.93c   -0.0000           1
iter: 220 16:10:57    -7.251312c -4.27  -4.60c   -0.0000           2
iter: 221 16:10:58    -7.251314c -4.61  -5.87c   +0.0000           1
iter: 222 16:11:00    -7.251316c -4.31  -5.82c   +0.0000           1
iter: 223 16:11:01    -7.251318c -4.27  -5.70c   +0.0000           1
iter: 224 16:11:03    -7.251317c -4.74  -6.20c   +0.0000           1
iter: 225 16:11:05    -7.251316c -4.74  -5.84c   -0.0000           1
iter: 226 16:11:06    -7.251315c -4.51  -5.54c   +0.0000           1
iter: 227 16:11:09    -7.251313c -4.09  -4.42c   -0.0000           2
iter: 228 16:11:11    -7.251311c -4.18  -5.49c   -0.0000           1
iter: 229 16:11:13    -7.251311c -4.69  -5.83c   -0.0000           1
iter: 230 16:11:14    -7.251313c -5.04  -5.75c   -0.0000           1
iter: 231 16:11:16    -7.251315c -4.73  -5.49c   -0.0000           1
iter: 232 16:11:19    -7.251316c -4.50  -4.16c   -0.0000           2
iter: 233 16:11:20    -7.251316c -5.05  -5.84c   -0.0000           1
iter: 234 16:11:22    -7.251315c -4.63  -5.46c   -0.0000           1
iter: 235 16:11:26    -7.251316c -4.44  -4.21c   -0.0000           3
iter: 236 16:11:28    -7.251316c -4.84  -5.82c   -0.0000           1
iter: 237 16:11:29    -7.251316c -5.02  -5.66c   -0.0000           1
iter: 238 16:11:31    -7.251316c -5.45  -6.29c   -0.0000           1
iter: 239 16:11:33    -7.251316c -4.17  -6.05c   -0.0000           1
iter: 240 16:11:35    -7.251316c -4.73  -5.71c   -0.0000           1
iter: 241 16:11:37    -7.251316c -5.16  -6.24c   -0.0000           1
iter: 242 16:11:38    -7.251316c -5.63  -6.07c   -0.0000           1
iter: 243 16:11:40    -7.251317c -5.37  -5.72c   -0.0000           1
iter: 244 16:11:42    -7.251317c -4.62  -5.38c   -0.0000           1
iter: 245 16:11:43    -7.251318c -4.82  -5.51c   -0.0000           1
iter: 246 16:11:46    -7.251318c -4.54  -4.61c   -0.0000           2
iter: 247 16:11:48    -7.251318c -4.60  -5.58c   -0.0000           1
iter: 248 16:11:49    -7.251318c -4.83  -6.06c   -0.0000           1
iter: 249 16:11:51    -7.251317c -4.64  -5.68c   -0.0000           1
iter: 250 16:11:52    -7.251317c -4.77  -6.36c   -0.0000           1
iter: 251 16:11:54    -7.251318c -4.57  -5.98c   -0.0000           1
iter: 252 16:11:56    -7.251317c -5.10  -6.53c   -0.0000           1
iter: 253 16:11:57    -7.251317c -5.26  -5.99c   -0.0000           1
iter: 254 16:11:59    -7.251316c -4.99  -5.90c   -0.0000           1
iter: 255 16:12:02    -7.251314c -4.49  -4.40c   -0.0000           2
iter: 256 16:12:04    -7.251315c -4.80  -5.71c   -0.0000           1
iter: 257 16:12:05    -7.251317c -4.95  -5.40c   -0.0000           1
iter: 258 16:12:07    -7.251317c -4.89  -5.60c   -0.0000           1
iter: 259 16:12:10    -7.251319c -4.55  -4.11c   -0.0000           2
iter: 260 16:12:11    -7.251317c -4.82  -5.41c   -0.0000           1
iter: 261 16:12:16    -7.251310c -3.60  -4.05c   -0.0000           3
iter: 262 16:12:18    -7.251312c -3.80  -4.58c   -0.0000           2
iter: 263 16:12:20    -7.251317c -4.29  -5.19c   -0.0000           1
iter: 264 16:12:23    -7.251317c -5.06  -4.76c   -0.0000           2
iter: 265 16:12:24    -7.251317c -5.47  -6.26c   -0.0000           1
iter: 266 16:12:26    -7.251317c -5.58  -5.98c   -0.0000           1
iter: 267 16:12:28    -7.251317c -5.51  -5.61c   -0.0000           1
iter: 268 16:12:31    -7.251317c -4.94  -4.33c   -0.0000           2
iter: 269 16:12:32    -7.251318c -4.23  -5.28c   -0.0000           1
iter: 270 16:12:36    -7.251314c -4.25  -4.16c   -0.0000           3
iter: 271 16:12:39    -7.251315c -3.90  -4.43c   -0.0000           2
iter: 272 16:12:41    -7.251316c -3.71  -5.30c   -0.0000           1
iter: 273 16:12:43    -7.251317c -5.40  -6.34c   -0.0000           1
iter: 274 16:12:45    -7.251317c -5.40  -4.52c   -0.0000           2
iter: 275 16:12:47    -7.251317c -5.60  -5.84c   -0.0000           1
iter: 276 16:12:50    -7.251318c -4.65  -4.13c   -0.0000           2
iter: 277 16:12:54    -7.251317c -4.78  -4.18c   -0.0000           3
iter: 278 16:12:56    -7.251317c -3.38  -5.47c   -0.0000           1
iter: 279 16:12:57    -7.251317c -5.40  -5.87c   -0.0000           1
iter: 280 16:12:59    -7.251317c -5.22  -5.85c   -0.0000           1
iter: 281 16:13:02    -7.251319c -4.07  -4.30c   -0.0000           2
iter: 282 16:13:06    -7.251316c -3.64  -4.16c   -0.0000           3
iter: 283 16:13:09    -7.251286c -1.93  -4.51c   -0.0000           2
iter: 284 16:13:12    -7.251318c -3.67  -4.12c   -0.0000           2
iter: 285 16:13:16    -7.251315c -3.27  -4.23c   -0.0000           3
iter: 286 16:13:18    -7.251317c -4.89  -5.61c   -0.0000           1
iter: 287 16:13:21    -7.251317c -4.60  -4.82c   -0.0000           2
iter: 288 16:13:22    -7.251317c -5.34  -6.29c   -0.0000           1
iter: 289 16:13:24    -7.251317c -5.97  -6.22c   -0.0000           1
iter: 290 16:13:26    -7.251316c -5.07  -5.86c   -0.0000           1
iter: 291 16:13:40    -5.612094  +2.25  -3.23    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 292 16:14:03    -6.887083  +1.21  -4.20c   +0.0000           9
iter: 293 16:14:15    -7.092361  +0.84  -3.98    +0.0000           9
iter: 294 16:14:25    -7.119553  +0.91  -4.16c   -0.0000           8
iter: 295 16:14:36    -7.161922  +0.00  -4.33c   -0.0000           8
iter: 296 16:14:45    -7.169920  -0.20  -3.69    -0.0000           7
iter: 297 16:14:56    -7.171082  +0.16  -4.23c   +0.0000           8
iter: 298 16:15:07    -7.176341  +0.06  -4.08c   +0.0000           8
iter: 299 16:15:18    -7.176171  +0.16  -4.01c   +0.0000           8
iter: 300 16:15:28    -7.167814  +0.53  -4.14c   +0.0000           8
iter: 301 16:15:38    -7.171753  +0.60  -3.90    -0.0000           7
iter: 302 16:15:48    -7.198755  +0.15  -4.13c   -0.0000           8
iter: 303 16:15:58    -7.210989  -0.32  -3.85    -0.0000           7
iter: 304 16:16:07    -7.215973  -0.14  -4.33c   -0.0000           7
iter: 305 16:16:19    -7.222825  +0.03  -3.82    -0.0000           9
iter: 306 16:16:31    -7.231422  -0.01  -4.31c   -0.0000           9
iter: 307 16:16:40    -7.238669  -0.06  -4.15c   +0.0000           7
iter: 308 16:16:48    -7.238377  +0.13  -3.73    +0.0000           6
iter: 309 16:16:56    -7.243278  +0.02  -3.37    -0.0000           6
iter: 310 16:17:07    -7.246531  -0.28  -4.15c   -0.0000           8
iter: 311 16:17:16    -7.248683  -0.45  -3.96    -0.0000           7
iter: 312 16:17:24    -7.245771c +0.20  -3.82    -0.0000           6
iter: 313 16:17:33    -7.250347  -0.33  -3.85    +0.0000           6
iter: 314 16:17:43    -7.251540  -0.35  -3.65    +0.0000           8
iter: 315 16:17:51    -7.252244c -0.61  -3.89    +0.0000           6
iter: 316 16:18:01    -7.251672c -0.67  -3.78    +0.0000           7
iter: 317 16:18:10    -7.251622c -0.42  -4.24c   +0.0000           7
iter: 318 16:18:18    -7.252669c -0.77  -3.93    +0.0000           6
iter: 319 16:18:26    -7.252702c -0.65  -3.99    +0.0000           6
iter: 320 16:18:31    -7.252756c -0.88  -4.09c   +0.0000           4
iter: 321 16:18:40    -7.252840c -1.28  -4.10c   +0.0000           6
iter: 322 16:18:49    -7.251861c -1.36  -4.01c   +0.0000           6
iter: 323 16:18:57    -7.252005c -1.11  -4.47c   +0.0000           6
iter: 324 16:19:01    -7.252363c -1.62  -2.26    +0.0000           3
iter: 325 16:19:09    -7.252207c -1.46  -4.20c   +0.0000           6
iter: 326 16:19:17    -7.251974c -1.80  -4.55c   +0.0000           6
iter: 327 16:19:25    -7.251393c -1.44  -4.03c   +0.0000           6
iter: 328 16:19:33    -7.250993c -1.28  -3.97    +0.0000           6
iter: 329 16:19:40    -7.251426c -1.69  -3.76    +0.0000           5
iter: 330 16:19:48    -7.251520c -2.11  -4.32c   +0.0000           6
iter: 331 16:19:55    -7.251489c -2.21  -3.32    +0.0000           5
iter: 332 16:20:03    -7.251411c -2.31  -4.20c   +0.0000           6
iter: 333 16:20:11    -7.251323c -2.02  -3.72    +0.0000           6
iter: 334 16:20:17    -7.251336c -2.51  -3.42    +0.0000           5
iter: 335 16:20:26    -7.251362c -2.70  -4.39c   +0.0000           6
iter: 336 16:20:34    -7.251352c -2.72  -4.41c   +0.0000           6
iter: 337 16:20:42    -7.251384c -2.49  -4.53c   +0.0000           6
iter: 338 16:20:48    -7.251396c -2.98  -4.24c   +0.0000           5
iter: 339 16:20:55    -7.251406c -3.14  -3.85    +0.0000           5
iter: 340 16:20:59    -7.251427c -3.25  -2.51    +0.0000           3
iter: 341 16:21:07    -7.251446c -2.90  -4.26c   +0.0000           6
iter: 342 16:21:12    -7.251455c -3.23  -2.68    +0.0000           3
iter: 343 16:21:13    -7.251453c -3.62  -5.21c   +0.0000           1
iter: 344 16:21:15    -7.251442c -3.85  -4.90c   +0.0000           1
iter: 345 16:21:19    -7.251435c -3.70  -3.19    +0.0000           3
iter: 346 16:21:26    -7.251424c -3.71  -4.06c   +0.0000           5
iter: 347 16:21:27    -7.251424c -4.02  -5.09c   +0.0000           1
iter: 348 16:21:29    -7.251428c -4.14  -5.05c   +0.0000           1
iter: 349 16:21:30    -7.251428c -4.19  -5.05c   +0.0000           1
iter: 350 16:21:32    -7.251432c -4.28  -5.13c   +0.0000           1
iter: 351 16:21:34    -7.251434c -4.26  -5.14c   +0.0000           1
iter: 352 16:21:35    -7.251436c -4.45  -5.11c   +0.0000           1
iter: 353 16:21:37    -7.251437c -4.58  -5.29c   +0.0000           1
iter: 354 16:21:38    -7.251435c -4.36  -5.20c   +0.0000           1
iter: 355 16:21:40    -7.251435c -4.61  -5.47c   +0.0000           1
iter: 356 16:21:42    -7.251434c -4.81  -5.57c   +0.0000           1
iter: 357 16:21:43    -7.251433c -4.92  -5.42c   +0.0000           1
iter: 358 16:21:45    -7.251433c -4.83  -5.29c   +0.0000           1
iter: 359 16:21:46    -7.251433c -4.70  -5.36c   +0.0000           1
iter: 360 16:21:51    -7.251433c -4.65  -3.14    +0.0000           3
iter: 361 16:21:52    -7.251434c -4.96  -5.41c   +0.0000           1
iter: 362 16:21:54    -7.251434c -5.04  -5.48c   +0.0000           1
iter: 363 16:21:56    -7.251435c -4.95  -5.42c   +0.0000           1
iter: 364 16:21:57    -7.251434c -5.17  -5.46c   +0.0000           1
iter: 365 16:21:59    -7.251434c -5.13  -5.51c   +0.0000           1
iter: 366 16:22:00    -7.251434c -5.07  -5.33c   +0.0000           1
iter: 367 16:22:02    -7.251433c -4.76  -5.26c   +0.0000           1
iter: 368 16:22:04    -7.251435c -4.93  -5.41c   +0.0000           1
iter: 369 16:22:05    -7.251435c -5.17  -5.66c   +0.0000           1
iter: 370 16:22:11    -7.251434c -5.22  -4.04c   +0.0000           4
iter: 371 16:22:12    -7.251435c -5.32  -5.67c   +0.0000           1
iter: 372 16:22:14    -7.251434c -5.52  -5.87c   +0.0000           1
iter: 373 16:22:15    -7.251434c -5.46  -5.81c   +0.0000           1
iter: 374 16:22:17    -7.251435c -5.81  -6.11c   +0.0000           1
iter: 375 16:22:19    -7.251434c -5.76  -5.71c   +0.0000           1
iter: 376 16:22:20    -7.251434c -5.58  -5.65c   +0.0000           1
iter: 377 16:22:22    -7.251434c -5.82  -6.04c   +0.0000           1
iter: 378 16:22:23    -7.251434c -5.86  -5.37c   +0.0000           1
iter: 379 16:22:25    -7.251434c -5.56  -5.57c   +0.0000           1
iter: 380 16:22:27    -7.251434c -5.74  -5.22c   +0.0000           1
iter: 381 16:22:31    -7.251434c -5.34  -3.24    +0.0000           3
iter: 382 16:22:33    -7.251435c -5.55  -5.46c   +0.0000           1
iter: 383 16:22:34    -7.251435c -5.48  -5.50c   +0.0000           1
iter: 384 16:22:36    -7.251435c -5.94  -5.52c   +0.0000           1
iter: 385 16:22:40    -7.251433c -5.61  -3.16    +0.0000           3
iter: 386 16:22:47    -7.251427c -4.75  -4.17c   +0.0000           5
iter: 387 16:22:48    -7.251430c -4.52  -4.79c   +0.0000           1
iter: 388 16:22:54    -7.251435c -3.98  -3.92    +0.0000           4
iter: 389 16:22:55    -7.251434c -5.66  -5.14c   +0.0000           1
iter: 390 16:22:57    -7.251433c -5.74  -5.42c   +0.0000           1
iter: 391 16:22:59    -7.251434c -5.42  -5.41c   +0.0000           1
iter: 392 16:23:00    -7.251434c -5.34  -5.36c   +0.0000           1
iter: 393 16:23:02    -7.251434c -5.72  -6.21c   +0.0000           1
iter: 394 16:23:04    -7.251434c -5.84  -5.62c   +0.0000           1
iter: 395 16:23:08    -7.251434c -5.40  -3.42    +0.0000           3
iter: 396 16:23:09    -7.251434c -4.98  -5.04c   +0.0000           1
iter: 397 16:23:15    -7.251436c -4.99  -4.07c   +0.0000           4
iter: 398 16:23:16    -7.251435c -4.76  -5.59c   +0.0000           1
iter: 399 16:23:18    -7.251435c -5.39  -5.54c   +0.0000           1
iter: 400 16:23:20    -7.251435c -5.40  -5.20c   +0.0000           1
iter: 401 16:23:24    -7.251434c -4.70  -3.77    +0.0000           3
iter: 402 16:23:25    -7.251432c -4.66  -4.88c   +0.0000           1
iter: 403 16:23:32    -7.251426c -4.41  -4.32c   +0.0000           5
iter: 404 16:23:34    -7.251426c -4.08  -4.77c   +0.0000           1
iter: 405 16:23:42    -7.251432c -5.02  -3.57    +0.0000           4
iter: 406 16:23:49    -7.251439c -4.66  -4.21c   +0.0000           5
iter: 407 16:23:51    -7.251435c -5.51  -4.70c   +0.0000           1
iter: 408 16:23:56    -7.251433c -5.47  -3.79    +0.0000           4
iter: 409 16:23:58    -7.251432c -4.65  -4.83c   +0.0000           1
iter: 410 16:24:03    -7.251432c -5.34  -4.06c   +0.0000           4
iter: 411 16:24:05    -7.251434c -4.93  -5.28c   +0.0000           1
iter: 412 16:24:07    -7.251434c -5.59  -5.28c   +0.0000           1
iter: 413 16:24:08    -7.251434c -6.05c -5.76c   +0.0000           1

Occupied states converged after 453 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:24:09  -16.923229     9.6e+01
iter:   2  16:24:09  -16.957409     6.8e+00
iter:   3  16:24:09  -16.970852     1.8e+01
iter:   4  16:24:10  -16.988895     1.3e+01
iter:   5  16:24:10  -16.996251     1.8e+01
iter:   6  16:24:10  -16.998689     6.4e+00
iter:   7  16:24:11  -17.002300     2.8e+00
iter:   8  16:24:11  -17.007375     4.5e+00
iter:   9  16:24:12  -16.998393     5.2e+01
iter:  10  16:24:12  -17.011303     3.7e+00
iter:  11  16:24:12  -17.013427     1.5e+00
iter:  12  16:24:13  -17.013755     3.5e+00
iter:  13  16:24:13  -17.013963     3.8e+00
iter:  14  16:24:13  -17.009665     2.9e+01
iter:  15  16:24:14  -17.015671     2.6e+00
iter:  16  16:24:14  -17.018255     1.0e+00
iter:  17  16:24:15  -17.019685     1.3e+00
iter:  18  16:24:15  -17.019708     4.6e+00
iter:  19  16:24:15  -17.011531     3.2e+01
iter:  20  16:24:16  -17.021204     1.6e+00
iter:  21  16:24:16  -17.022727     6.7e-01
iter:  22  16:24:16  -17.024491     3.2e+00
iter:  23  16:24:17  -17.025162     3.8e+00
iter:  24  16:24:17  -17.016866     3.9e+01
iter:  25  16:24:17  -17.026596     3.2e+00
iter:  26  16:24:18  -17.030142     2.4e+00
iter:  27  16:24:18  -17.032690     9.3e+00
iter:  28  16:24:19  -17.029162     2.9e+01
iter:  29  16:24:19  -17.019979     4.6e+01
iter:  30  16:24:19  -17.005625     6.9e+01
iter:  31  16:24:20  -16.991991     7.2e+01
iter:  32  16:24:20  -16.971870     1.0e+02
iter:  33  16:24:20  -16.987393     1.9e+02
iter:  34  16:24:21  -17.648527     1.4e+02
iter:  35  16:24:21  -18.387243     1.4e+02
iter:  36  16:24:22  -18.913506     3.1e+02
iter:  37  16:24:22  -19.138107     3.8e+02
iter:  38  16:24:22  -19.731872     6.1e+02
iter:  39  16:24:23  -20.158270     3.2e+02
iter:  40  16:24:23  -19.736667     1.2e+03
iter:  41  16:24:23  -20.228602     1.1e+02
iter:  42  16:24:24  -20.438497     1.0e+02
iter:  43  16:24:24  -20.773492     1.4e+02
iter:  44  16:24:25  -21.218565     1.8e+02
iter:  45  16:24:25  -21.650027     3.4e+02
iter:  46  16:24:25  -21.848692     2.7e+02
iter:  47  16:24:26  -22.316974     1.9e+02
iter:  48  16:24:26  -22.529098     1.1e+02
iter:  49  16:24:26  -22.833638     1.8e+02
iter:  50  16:24:27  -23.417608     1.3e+02
iter:  51  16:24:27  -23.761222     3.4e+02
iter:  52  16:24:28  -24.224804     9.3e+01
iter:  53  16:24:28  -24.537039     7.4e+01
iter:  54  16:24:28  -24.850884     4.0e+02
iter:  55  16:24:29  -24.828332     6.6e+01
iter:  56  16:24:29  -24.790475     4.4e+01
iter:  57  16:24:29  -24.878354     4.1e+01
iter:  58  16:24:30  -25.167654     6.9e+01
iter:  59  16:24:30  -25.292101     1.2e+03
iter:  60  16:24:31  -25.566696     3.8e+02
iter:  61  16:24:31  -25.832533     3.5e+02
iter:  62  16:24:31  -25.989678     1.6e+02
iter:  63  16:24:32  -25.980573     2.1e+02
iter:  64  16:24:32  -25.886245     1.0e+02
iter:  65  16:24:33  -25.657357     1.1e+02
iter:  66  16:24:33  -25.330978     1.8e+02
iter:  67  16:24:33  -24.936225     4.4e+02
iter:  68  16:24:34  -24.629327     1.5e+02
iter:  69  16:24:34  -24.208110     2.5e+03
iter:  70  16:24:35  -25.852363     6.7e+02
iter:  71  16:24:35  -26.682403     1.5e+03
iter:  72  16:24:35  -27.713479     1.3e+02
iter:  73  16:24:36  -27.987530     9.1e+02
iter:  74  16:24:36  -28.400018     2.2e+03
iter:  75  16:24:36  -29.017040     2.4e+02
iter:  76  16:24:37  -29.116660     2.4e+02
iter:  77  16:24:37  -29.886729     3.8e+02
iter:  78  16:24:38  -30.548400     1.8e+02
iter:  79  16:24:38  -31.010720     1.6e+02
iter:  80  16:24:38  -31.257479     5.3e+02
iter:  81  16:24:39  -31.581968     1.6e+02
iter:  82  16:24:39  -31.784036     2.7e+02
iter:  83  16:24:39  -32.006600     2.4e+02
iter:  84  16:24:40  -31.724536     2.8e+03
iter:  85  16:24:40  -32.022013     2.2e+03
iter:  86  16:24:41  -32.667209     1.0e+02
iter:  87  16:24:41  -32.725085     1.9e+02
iter:  88  16:24:41  -32.572185     1.6e+03
iter:  89  16:24:42  -32.889493     1.1e+02
iter:  90  16:24:42  -32.949418     2.7e+01
iter:  91  16:24:42  -32.967421     2.5e+02
iter:  92  16:24:43  -33.101523     6.3e+01
iter:  93  16:24:43  -32.863329     1.5e+03
iter:  94  16:24:44  -33.073261     6.9e+02
iter:  95  16:24:44  -32.847209     1.8e+03
iter:  96  16:24:44  -33.134433     5.0e+02
iter:  97  16:24:45  -32.934084     1.5e+03
iter:  98  16:24:45  -32.057409     5.3e+03
iter:  99  16:24:45  -33.073080     5.3e+02
iter: 100  16:24:46  -33.003527     2.8e+02
iter: 101  16:24:46  -33.119510     4.5e+00
iter: 102  16:24:46  -33.030572     2.2e+01
iter: 103  16:24:47  -32.974215     9.3e+00
iter: 104  16:24:47  -32.920583     3.9e+01
iter: 105  16:24:48  -32.796086     2.2e+01
iter: 106  16:24:48  -32.579723     4.5e+01
iter: 107  16:24:48  -32.368082     2.5e+01
iter: 108  16:24:49  -32.131381     9.9e+01
iter: 109  16:24:49  -31.920274     6.3e+01
iter: 110  16:24:50  -31.700340     3.2e+02
iter: 111  16:24:50  -31.578390     2.0e+02
iter: 112  16:24:50  -31.663720     3.4e+01
iter: 113  16:24:51  -31.681125     9.1e+00
iter: 114  16:24:51  -31.548871     8.8e+00
iter: 115  16:24:51  -31.431468     1.5e+01
iter: 116  16:24:52  -31.197358     6.2e+01
iter: 117  16:24:52  -31.145334     6.2e+00
iter: 118  16:24:52  -31.064353     6.2e+00
iter: 119  16:24:53  -30.695651     2.7e+01
iter: 120  16:24:53  -30.174088     1.9e+01
iter: 121  16:24:54  -29.484775     6.8e+01
iter: 122  16:24:54  -29.200087     2.0e+01
iter: 123  16:24:54  -28.595779     5.2e+01
iter: 124  16:24:55  -28.265789     3.7e+01
iter: 125  16:24:55  -28.654087     1.9e+02
iter: 126  16:24:55  -29.434809     1.6e+02
iter: 127  16:24:56  -30.031367     8.5e+01
iter: 128  16:24:56  -30.438464     9.0e+01
iter: 129  16:24:57  -30.746007     6.6e+01
iter: 130  16:24:57  -30.980293     2.8e+01
iter: 131  16:24:57  -30.991316     1.5e+02
iter: 132  16:24:58  -31.009438     4.2e+01
iter: 133  16:24:58  -31.010362     3.4e+01
iter: 134  16:24:58  -31.040060     2.0e+01
iter: 135  16:24:59  -31.116674     2.2e+01
iter: 136  16:24:59  -31.116058     2.6e+01
iter: 137  16:24:59  -30.966295     2.2e+01
iter: 138  16:25:00  -30.993195     1.0e+01
iter: 139  16:25:00  -30.973048     9.8e+00
iter: 140  16:25:01  -30.771884     7.6e+01
iter: 141  16:25:01  -30.772364     1.6e+01
iter: 142  16:25:01  -30.752171     1.2e+01
iter: 143  16:25:02  -30.757744     7.6e+00
iter: 144  16:25:02  -30.831689     7.9e+00
iter: 145  16:25:02  -31.047633     9.0e+01
iter: 146  16:25:03  -31.183749     4.7e+01
iter: 147  16:25:03  -31.476208     2.0e+01
iter: 148  16:25:04  -31.542692     9.2e+00
iter: 149  16:25:04  -31.737736     7.3e+00
iter: 150  16:25:04  -31.818134     2.3e+01
iter: 151  16:25:05  -31.863472     2.1e+01
iter: 152  16:25:05  -31.918073     8.9e+00
iter: 153  16:25:05  -31.943157     1.4e+01
iter: 154  16:25:06  -31.939909     7.6e+00
iter: 155  16:25:06  -31.925038     6.9e+00
iter: 156  16:25:07  -31.886645     6.3e+01
iter: 157  16:25:07  -31.914142     5.7e+00
iter: 158  16:25:07  -31.930623     2.0e+00
iter: 159  16:25:08  -31.954674     3.3e+00
iter: 160  16:25:08  -31.987952     5.0e+00
iter: 161  16:25:08  -32.002380     1.3e+02
iter: 162  16:25:09  -32.038993     1.0e+01
iter: 163  16:25:09  -32.042928     3.1e+00
iter: 164  16:25:10  -32.045144     3.2e+00
iter: 165  16:25:10  -32.052040     7.7e+00
iter: 166  16:25:10  -32.055511     9.6e+00
iter: 167  16:25:11  -32.061644     1.1e+00
iter: 168  16:25:11  -32.067102     8.0e-01
iter: 169  16:25:11  -32.096079     3.3e+00
iter: 170  16:25:12  -32.120055     6.2e+00
iter: 171  16:25:12  -32.123248     1.5e+00
iter: 172  16:25:12  -32.128328     6.5e-01
iter: 173  16:25:13  -32.136947     8.5e-01
iter: 174  16:25:13  -32.151949     8.8e-01
iter: 175  16:25:14  -32.182143     4.1e+01
iter: 176  16:25:14  -32.185745     1.5e+00
iter: 177  16:25:14  -32.189796     5.3e-01
iter: 178  16:25:15  -32.221089     6.1e+00
iter: 179  16:25:15  -32.273665     1.5e+01
iter: 180  16:25:15  -32.372274     2.5e+01
iter: 181  16:25:16  -32.417101     4.5e+01
iter: 182  16:25:16  -32.413948     1.4e+01
iter: 183  16:25:17  -32.376352     2.0e+01
iter: 184  16:25:17  -32.293888     4.3e+02
iter: 185  16:25:17  -32.373996     4.0e+01
iter: 186  16:25:18  -32.433091     7.8e+00
iter: 187  16:25:18  -32.439840     5.9e+00
iter: 188  16:25:18  -32.433526     6.6e+01
iter: 189  16:25:19  -32.394158     5.1e+01
iter: 190  16:25:19  -32.410790     8.4e+00
iter: 191  16:25:20  -32.377861     6.1e+00
iter: 192  16:25:20  -32.340582     2.5e+01
iter: 193  16:25:20  -32.285905     7.5e+00
iter: 194  16:25:21  -32.286477     1.9e+01
iter: 195  16:25:21  -32.320010     4.3e+00
iter: 196  16:25:21  -32.339155     3.0e+00
iter: 197  16:25:22  -32.356993     2.3e+00
iter: 198  16:25:22  -32.380757     4.3e+01
iter: 199  16:25:23  -32.391611     5.1e+00
iter: 200  16:25:23  -32.393516     2.3e+00
iter: 201  16:25:23  -32.398756     2.4e+00
iter: 202  16:25:24  -32.404635     1.1e+01
iter: 203  16:25:24  -32.400521     1.5e+01
iter: 204  16:25:24  -32.408517     1.1e+00
iter: 205  16:25:25  -32.409879     5.8e-01
iter: 206  16:25:25  -32.409461     2.0e+00
iter: 207  16:25:25  -32.409548     1.0e+01
iter: 208  16:25:26  -32.412180     4.8e-01
iter: 209  16:25:26  -32.413994     3.2e-01
iter: 210  16:25:27  -32.416184     7.9e-01
iter: 211  16:25:27  -32.418304     3.3e+00
iter: 212  16:25:27  -32.419271     2.6e-01
iter: 213  16:25:28  -32.419593     2.2e-01
iter: 214  16:25:28  -32.420353     6.5e-01
iter: 215  16:25:28  -32.422681     8.0e-01
iter: 216  16:25:29  -32.425057     1.1e+01
iter: 217  16:25:29  -32.429607     6.7e-01
iter: 218  16:25:30  -32.431454     9.6e-01
iter: 219  16:25:30  -32.434729     3.8e+00
iter: 220  16:25:30  -32.437762     6.3e+00
iter: 221  16:25:31  -32.436692     7.4e+00
iter: 222  16:25:31  -32.437382     5.3e+00
iter: 223  16:25:31  -32.438183     3.1e+00
iter: 224  16:25:32  -32.419614     3.8e+01
iter: 225  16:25:32  -32.427307     2.3e+00
iter: 226  16:25:33  -32.427524     1.0e+00
iter: 227  16:25:33  -32.425324     8.2e-01
iter: 228  16:25:33  -32.421478     6.4e-01
iter: 229  16:25:34  -32.407822     1.4e+01
iter: 230  16:25:34  -32.410254     8.0e-01
iter: 231  16:25:34  -32.409886     3.7e-01
iter: 232  16:25:35  -32.405699     1.1e+00
iter: 233  16:25:35  -32.397993     3.6e+00
iter: 234  16:25:36  -32.386777     2.8e+00
iter: 235  16:25:36  -32.382228     1.2e+00
iter: 236  16:25:36  -32.378649     6.3e-01
iter: 237  16:25:37  -32.369263     4.9e+00
iter: 238  16:25:37  -32.359040     1.0e+01
iter: 239  16:25:37  -32.365092     2.7e-01
iter: 240  16:25:38  -32.366108     3.0e-01
iter: 241  16:25:38  -32.367552     1.4e+00
iter: 242  16:25:38  -32.368851     2.7e+00
iter: 243  16:25:39  -32.370619     7.0e-01
iter: 244  16:25:39  -32.371813     2.1e-01
iter: 245  16:25:40  -32.373905     3.9e-01
iter: 246  16:25:40  -32.376935     3.6e+00
iter: 247  16:25:40  -32.378234     9.3e-01
iter: 248  16:25:41  -32.381666     4.9e-01
iter: 249  16:25:41  -32.387509     1.3e+00
iter: 250  16:25:41  -32.400267     6.6e+00
iter: 251  16:25:42  -32.412509     5.4e+00
iter: 252  16:25:42  -32.415087     2.6e+00
iter: 253  16:25:43  -32.410213     3.4e+00
iter: 254  16:25:43  -32.395408     4.8e+01
iter: 255  16:25:43  -32.400220     2.0e+00
iter: 256  16:25:44  -32.402270     9.4e-01
iter: 257  16:25:44  -32.400336     8.1e+00
iter: 258  16:25:44  -32.393349     1.7e+01
iter: 259  16:25:45  -32.398166     5.4e-01
iter: 260  16:25:45  -32.398015     5.9e-01
iter: 261  16:25:46  -32.397061     1.2e+00
iter: 262  16:25:46  -32.393710     7.4e+00
iter: 263  16:25:46  -32.395653     4.6e-01
iter: 264  16:25:47  -32.395643     1.2e-01
iter: 265  16:25:47  -32.394907     3.6e-01
iter: 266  16:25:47  -32.393916     8.0e-01
iter: 267  16:25:48  -32.384469     2.9e+01
iter: 268  16:25:48  -32.392090     3.5e-01
iter: 269  16:25:49  -32.392402     1.7e-01
iter: 270  16:25:49  -32.392397     2.3e+00
iter: 271  16:25:49  -32.393395     1.4e+00
iter: 272  16:25:50  -32.390509     1.8e+01
iter: 273  16:25:50  -32.394693     3.6e-01
iter: 274  16:25:50  -32.394773     4.3e-01
iter: 275  16:25:51  -32.394498     2.2e+00
iter: 276  16:25:51  -32.394314     2.5e+00
iter: 277  16:25:52  -32.390231     1.5e+01
iter: 278  16:25:52  -32.394537     3.4e-01
iter: 279  16:25:52  -32.394695     8.8e-02
iter: 280  16:25:53  -32.394497     7.1e-01
iter: 281  16:25:53  -32.394351     8.1e-01
iter: 282  16:25:53  -32.391087     1.1e+01
iter: 283  16:25:54  -32.392884     1.4e-01
iter: 284  16:25:54  -32.393041     6.1e-02
iter: 285  16:25:54  -32.390223     9.7e+00
iter: 286  16:25:55  -32.392598     5.6e-02
iter: 287  16:25:55  -32.392461     1.7e-01
iter: 288  16:25:56  -32.391878     5.4e-01
iter: 289  16:25:56  -32.390798     4.5e+00
iter: 290  16:25:56  -32.391538     1.9e-01
iter: 291  16:25:57  -32.391411     7.6e-01
iter: 292  16:25:57  -32.388689     1.2e+01
iter: 293  16:25:57  -32.391367     1.5e+00
iter: 294  16:25:58  -32.391735     3.1e-01
iter: 295  16:25:58  -32.391564     1.2e+00
iter: 296  16:25:59  -32.390647     5.3e+00
iter: 297  16:25:59  -32.389927     6.4e+00
iter: 298  16:25:59  -32.391430     3.7e-01
iter: 299  16:26:00  -32.391543     4.1e-02
iter: 300  16:26:00  -32.391144     6.2e-01
iter: 301  16:26:00  -32.389075     6.8e+00
iter: 302  16:26:01  -32.389488     6.6e-01
iter: 303  16:26:01  -32.388726     1.4e-01
iter: 304  16:26:02  -32.386089     1.8e+00
iter: 305  16:26:02  -32.377789     3.1e+01
iter: 306  16:26:02  -32.385551     3.0e-01
iter: 307  16:26:03  -32.385694     8.6e-02
iter: 308  16:26:03  -32.385033     2.4e+00
iter: 309  16:26:03  -32.384955     7.0e-01
iter: 310  16:26:04  -32.374508     3.8e+01
iter: 311  16:26:04  -32.383706     3.7e-01
iter: 312  16:26:05  -32.383738     1.5e-01
iter: 313  16:26:05  -32.382542     2.3e+00
iter: 314  16:26:05  -32.380756     5.0e+00
iter: 315  16:26:06  -32.377026     5.7e-01
iter: 316  16:26:06  -32.375534     4.8e-01
iter: 317  16:26:06  -32.372897     2.3e-01
iter: 318  16:26:07  -32.366239     1.0e+00
iter: 319  16:26:07  -32.346985     3.8e+01
iter: 320  16:26:08  -32.340560     6.3e-01
iter: 321  16:26:08  -32.330966     6.0e-01
iter: 322  16:26:08  -32.286087     3.8e+01
iter: 323  16:26:09  -32.290027     1.3e+00
iter: 324  16:26:09  -32.293193     4.6e-01
iter: 325  16:26:09  -32.288877     2.8e-01
iter: 326  16:26:10  -32.276167     1.2e+00
iter: 327  16:26:10  -32.255341     2.1e+00
iter: 328  16:26:11  -32.089596     5.2e+02
iter: 329  16:26:11  -32.215957     1.3e+01
iter: 330  16:26:12  -32.216648     6.9e-01
iter: 331  16:26:12  -32.182938     2.7e+01
iter: 332  16:26:13  -32.161561     1.2e+01
iter: 333  16:26:13  -32.092186     5.1e+01

Unoccupied orbitals did not converge after 333 iterations

Converged after 413 iterations.

Dipole moment: (0.003115, -0.000241, 0.185261) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.654206)
   1 H  ( 0.000000,  0.000000,  0.007523)
   2 H  ( 0.000000,  0.000000,  0.007523)

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

Kinetic:        +12.927988
Potential:      -11.416307
External:        +0.000000
XC:              -9.101612
Entropy (-ST):   +0.000000
Local:           +0.338496
SIC:             +0.000000
--------------------------
Free energy:     -7.251434
Extrapolated:    -7.251434

Spin contamination: 0.981141 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.37780    1.00000    -35.00188    1.00000
    1    -20.71055    1.00000    -28.23948    0.00000
    2    -16.78747    1.00000    -21.15631    1.00000
    3    -12.98786    0.00000    -20.96669    0.00000
    4     -3.81699    0.00000    -18.94043    0.00000
    5     -1.85195    0.00000    -17.57378    0.00000
    6     -1.58567    1.00000    -17.52659    1.00000
    7     -0.88758    0.00000    -17.44376    1.00000
    8     -0.66510    0.00000    -17.25752    0.00000
    9     -0.25283    0.00000    -11.46461    0.00000
   10     -0.12067    0.00000    -10.31280    0.00000
   11     -0.05110    0.00000     -8.64834    0.00000
   12     -0.02702    0.00000     -8.30838    0.00000
   13      0.17887    0.00000     -6.15837    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.387     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:                                0.212     0.212   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.099     0.004   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.017     0.017   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.056     1.056   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4369.275     3.087   0.1% |
 Apply hamiltonian:                          0.131     0.131   0.0% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4360.930    29.054   0.7% |
  Get Search Direction:                    159.014   159.014   3.6% ||
  Gradient unoccupied orbitals:             62.707    10.794   0.2% |
   Apply hamiltonian:                       46.639    46.639   1.1% |
   Orthonormalize:                           5.275     0.111   0.0% |
    calc_s_matrix:                           0.917     0.917   0.0% |
    inverse-cholesky:                        0.587     0.587   0.0% |
    projections:                             0.079     0.079   0.0% |
    rotate_psi_s:                            3.581     3.581   0.1% |
  Inner loop:                             4103.270    60.329   1.4% ||
   Energy and gradients:                   483.060    10.270   0.2% |
    Unitary gradients:                      21.859    21.859   0.5% |
    e/g grid calculations:                 450.931     8.631   0.2% |
     Apply hamiltonian:                    442.301   442.301  10.0% |---|
   Unitary matrix:                           1.261     1.261   0.0% |
   Update Kohn-Sham energy:               3558.620     0.149   0.0% |
    Density:                                67.376     0.077   0.0% |
     Atomic density matrices:                7.158     7.158   0.2% |
     Mix:                                   50.463    50.463   1.1% |
     Multipole moments:                      0.638     0.638   0.0% |
     Pseudo density:                         9.039     8.983   0.2% |
      Symmetrize density:                    0.056     0.056   0.0% |
    Hamiltonian:                          3491.095     3.859   0.1% |
     Atomic:                                 0.698     0.687   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          1.069     1.069   0.0% |
     Communicate:                          312.933   312.933   7.1% |--|
     Hartree integrate/restrict:            51.026    51.026   1.2% |
     New Kinetic Energy:                    25.247    25.247   0.6% |
     Poisson:                              280.720    11.628   0.3% |
      Communicate from 1D:                  61.427    61.427   1.4% ||
      Communicate from 2D:                  52.913    52.913   1.2% |
      Communicate to 1D:                    47.471    47.471   1.1% |
      Communicate to 2D:                    56.487    56.487   1.3% ||
      FFT 1D:                               17.261    17.261   0.4% |
      FFT 2D:                               33.533    33.533   0.8% |
     XC 3D grid:                          2809.818  2809.818  63.5% |------------------------|
     vbar:                                   5.724     5.724   0.1% |
  Orthonormalize:                            6.885     0.145   0.0% |
   calc_s_matrix:                            1.168     1.168   0.0% |
   inverse-cholesky:                         1.055     1.055   0.0% |
   projections:                              0.101     0.101   0.0% |
   rotate_psi_s:                             4.415     4.415   0.1% |
 Hamiltonian:                                1.101     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:                               0.092     0.092   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.086     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.896     0.896   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.000   0.0% |
  Orthonormalize:                            0.024     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.016     0.016   0.0% |
 Subspace diag:                              3.976     0.006   0.0% |
  calc_h_matrix:                             3.635     0.120   0.0% |
   Apply hamiltonian:                        3.515     3.515   0.1% |
  diagonalize:                               0.061     0.061   0.0% |
  rotate_psi:                                0.274     0.274   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      55.522    55.522   1.3% ||
-------------------------------------------------------------------
Total:                                              4426.209 100.0%

Memory usage: 719.89 MiB
Date: Mon Oct  2 16:26:16 2023
