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

User:   aes38@compute-33
Date:   Sat Sep 30 00:48:54 2023
Arch:   x86_64
Pid:    3562246
CWD:    /users/home/aes38/Rydberg/new/ethylene/Csic/ninthext
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 ../ground.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: False,
                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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.29 MiB
  Calculator: 42.39 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 22.77 MiB
      Arrays psit_nG: 19.69 MiB
      Eigensolver: 3.08 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: 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: 270.73 MiB
  Calculator: 42.39 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 22.77 MiB
      Arrays psit_nG: 19.69 MiB
      Eigensolver: 3.08 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 00:51:49   -19.706188  +0.67  -14.88c   +0.0000          49
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 00:53:59   -20.135143  +0.27  -15.26c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:   3 00:54:40   -20.479812  +0.03  -15.43c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:   4 00:55:15   -20.239141  -0.19  -15.26c   -0.0000           7
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 00:55:53   -20.328893  -0.43  -15.18c   +0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 00:56:32   -20.740782  -0.54  -15.25c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   7 00:57:11   -21.352196  -0.47  -15.32c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   8 00:58:33   -20.383862  -0.81  -15.38c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   9 00:59:12   -21.065208  -0.58  -15.23c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 01:00:12   -20.361240  -0.68  -15.37c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  11 01:00:51   -20.832465  -0.54  -15.15c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  12 01:01:47   -20.402062  -0.78  -15.01c   -0.0000           6
MOM has detected variational collapse, occupied orbitals have changed
iter:  13 01:02:41   -20.457184  -0.82  -15.21c   -0.0000           5
MOM has detected variational collapse, occupied orbitals have changed
iter:  14 01:03:12   -20.638234  -0.54  -15.11c   -0.0000           5
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 01:10:32   -20.668123  -0.93  -3.14    +0.0000         112
iter:  16 01:14:17   -20.760230  -0.77  -2.08    +0.0000         111
iter:  17 01:15:53   -20.390991  -0.72  -14.90c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  18 01:19:24   -20.593579  -0.84  -15.22c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  19 01:20:27   -21.152395  -0.71  -15.00c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  20 01:21:06   -20.844338  -0.87  -15.33c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 01:22:49   -20.849641  -0.57  -15.40c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 01:23:45   -20.696177  -0.50  -14.75c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  23 01:24:22   -21.730988  -0.74  -15.27c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  24 01:25:03   -21.010933  -0.65  -15.51c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  25 01:25:44   -21.175510  -0.42  -15.23c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 01:26:24   -21.211707  -0.41  -15.15c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  27 01:27:04   -20.870845  -0.14  -15.29c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  28 01:27:47   -20.897088  -0.30  -15.33c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  29 01:28:34   -20.591576  -0.34  -15.30c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  30 01:29:18   -21.583768  -0.09  -15.09c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  31 01:30:02   -21.254155  -0.03  -15.51c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 01:31:04   -21.453648  -0.23  -15.33c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 01:32:08   -21.171020  -0.36  -15.33c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  34 01:32:50   -22.103966  -0.11  -15.44c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 01:33:54   -20.624681  -0.10  -15.04c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  36 01:34:36   -21.753003  -0.18  -15.44c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 01:35:16   -21.284084  -0.21  -15.35c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  38 01:36:39   -20.979747  -0.33  -15.24c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 01:37:24   -21.457712  -0.26  -15.10c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  40 01:38:09   -21.025039  -0.25  -15.34c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  41 01:38:49   -21.315341  -0.17  -15.31c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 01:39:30   -22.481202  +0.04  -15.08c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  43 01:40:13   -21.123843  -0.20  -15.20c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  44 01:40:55   -21.502606  -0.10  -15.40c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 01:41:34   -21.045798  +0.15  -15.33c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 01:45:26   -20.812415  +0.20  -15.55c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  47 01:46:12   -20.630882  +0.48  -15.36c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 01:46:57   -21.268903  +0.11  -15.02c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  49 01:47:37   -21.736108  +0.32  -15.04c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  50 01:48:17   -21.478497  +0.17  -15.46c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 01:49:13   -25.083692  +0.12  -15.12c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 01:49:53   -21.795202  +0.21  -15.10c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 01:50:36   -23.793793  +0.12  -15.14c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 01:51:16   -22.006427  +0.31  -15.17c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 01:51:57   -21.925281  +0.48  -15.40c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 01:52:43   -24.867900  +0.58  -15.38c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 01:53:22   -20.530424  +0.72  -15.32c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 01:54:04   -21.602438  +0.88  -15.35c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 01:54:55   -20.981588  +1.10  -15.36c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 01:57:25   -20.450515  +0.30  -15.25c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 01:58:26   -22.784593  +0.62  -15.43c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 01:59:09   -21.923846  +0.79  -15.20c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 01:59:50   -21.643796  +1.15  -15.51c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  64 02:00:34   -22.347083  +1.51  -15.24c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 02:01:13   -20.924031  +1.83  -15.55c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 02:01:54   -20.466282  +1.80  -15.47c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 02:02:57   -22.092568  +2.35  -15.40c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 02:03:43   -21.308594  +2.65  -15.37c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 02:04:24   -20.170977  +1.55  -15.11c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 02:05:09   -23.647792  +1.84  -15.19c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 02:05:48   -20.614347  +2.44  -15.43c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 02:06:28   -20.855417  +2.50  -15.34c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 02:07:10   -20.964807  +2.30  -15.27c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 02:07:49   -19.833254  +2.62  -15.23c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 02:08:27   -20.473711  +1.89  -15.12c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 02:09:08   -21.124092  +2.00  -15.15c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 02:09:48   -20.948218  +1.60  -15.37c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 02:10:29   -21.000236  +2.25  -15.25c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 02:11:13   -22.377989  +2.63  -15.26c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 02:11:53   -20.775925  +2.18  -15.27c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 02:12:34   -21.636396  +1.65  -15.29c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  82 02:13:15   -20.589944  +2.20  -15.24c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  83 02:13:52   -21.660209  +2.02  -15.31c   +0.0000           8
MOM has detected variational collapse, occupied orbitals have changed
iter:  84 02:14:32   -20.384088  +2.16  -15.45c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  85 02:15:12   -20.269397  +2.50  -15.41c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 02:15:51   -20.839822  +1.87  -15.31c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 02:16:28   -21.538578  +1.32  -15.31c   +0.0000           8
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 02:17:08   -16.061702  +3.09  -15.25c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 02:17:49   -20.212576  +2.49  -15.25c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 02:18:24   -17.000127  +3.02  -15.36c   -0.0000           7
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 02:19:03   -20.731190  +2.22  -15.23c   +0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  92 02:19:43   -22.155218  +1.34  -15.36c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 02:20:20   -20.359530  +2.31  -15.34c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 02:20:57   -18.965065  +2.78  -15.52c   -0.0000           8
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 02:21:36   -17.356949  +3.02  -15.64c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 02:22:17   -15.945707  +3.16  -15.30c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 02:23:24   -21.782139  +1.79  -14.82c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 02:24:27   -20.316821  +2.45  -15.39c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 02:25:06   -19.981168  +2.51  -15.35c   +0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 100 02:29:25   -15.773242  +2.24  -1.97    +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 02:30:39   -16.474214  +3.04  -14.84c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 02:31:18   -10.899764  +3.42  -15.23c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 02:32:18    18.829211  +3.99  -15.19c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 02:32:58   119.204328  +4.51  -15.41c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 105 02:33:38   173.724179  +4.63  -15.25c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 02:34:16   306.529781  +4.80  -15.13c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 02:35:20   213.708561  +4.63  -15.47c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 02:36:49    26.389382  +3.94  -15.23c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 02:37:30   179.001840  +4.54  -15.28c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 02:38:11   174.915230  +4.50  -15.01c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 02:38:48   510.631078  +4.85  -15.41c   +0.0000           8
MOM has detected variational collapse, occupied orbitals have changed
iter: 112 02:39:31   -12.809996  +3.07  -15.11c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 113 02:40:31   360.322067  +4.72  -15.18c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 02:41:15    55.144331  +4.03  -15.17c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 02:41:53   -12.317360  +3.11  -15.27c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 02:42:33   152.807812  +4.37  -15.40c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 117 02:43:14    74.296139  +4.10  -15.38c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 02:43:57   472.997508  +4.72  -15.24c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 02:44:37    48.748296  +3.89  -15.04c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 02:45:20   349.751130  +4.67  -15.21c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 02:46:52   234.340563  +4.49  -15.26c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 02:47:41   213.387319  +4.44  -15.21c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 02:48:40    25.095905  +3.74  -14.63c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 02:49:24   371.708824  +4.60  -15.27c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 02:50:59    76.850836  +4.01  -15.42c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 02:51:46    35.626838  +3.77  -15.38c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 02:52:27   190.886324  +4.32  -15.21c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 02:53:09    91.833868  +4.04  -15.10c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 02:53:55   107.838765  +4.09  -15.25c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 130 02:54:57   128.853524  +4.14  -14.81c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 02:55:43   188.985034  +4.27  -15.33c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 02:56:59    47.280772  +3.80  -14.46c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 02:57:43   195.584382  +4.26  -15.45c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 134 02:59:14   133.342729  +4.12  -15.19c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 135 03:00:37    13.150338  +3.47  -14.66c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 03:01:21    93.362661  +3.99  -15.37c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 03:02:19   177.176935  +4.22  -14.88c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 03:03:13    27.382776  +3.61  -14.63c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 03:03:54   876.643115  +4.76  -15.40c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 03:04:50  1050.819242  +4.77  -14.85c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 141 03:05:46    39.765181  +3.66  -14.82c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 142 03:06:28  1255.059093  +4.79  -15.25c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 143 03:07:09   269.036435  +4.29  -15.30c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 144 03:08:12   174.470947  +4.12  -15.35c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 03:09:15    68.391914  +3.80  -15.30c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 03:09:57   156.216968  +4.09  -15.24c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 03:10:38    25.711578  +3.52  -15.48c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 148 03:11:39   209.672485  +4.21  -14.88c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 149 03:12:19    87.245788  +3.88  -15.41c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 150 03:13:00    42.327017  +3.66  -15.17c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 151 03:15:17   135.147784  +4.00  -15.27c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 152 03:16:04    14.340256  +3.33  -15.40c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 03:16:59    37.024148  +3.61  -14.89c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 03:18:39   172.038280  +4.13  -14.79c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 155 03:19:24    33.196675  +3.60  -15.11c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 03:20:08    89.708325  +3.90  -15.39c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 03:20:51    29.212830  +3.56  -15.51c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 158 03:21:32    47.804024  +3.69  -15.14c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 03:23:23   146.201390  +4.06  -15.12c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 160 03:25:45    94.995712  +3.88  -15.48c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 161 03:27:15    -0.678201  +3.15  -14.60c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 162 03:28:03    -0.408244  +3.13  -15.46c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 163 03:28:48    53.259136  +3.73  -15.18c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 164 03:29:33    -9.608495  +2.84  -15.51c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 165 03:30:21    81.115186  +3.90  -15.45c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 03:31:09    33.419291  +3.66  -15.28c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 167 03:31:57    29.755851  +3.62  -15.25c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 168 03:32:41    -3.557420  +3.15  -15.41c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 169 03:33:38    39.786456  +3.72  -14.73c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 170 03:34:27    65.314770  +3.89  -15.25c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 171 03:35:16     8.925147  +3.44  -15.39c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 172 03:36:05    86.713543  +4.00  -15.57c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 03:36:59   227.160575  +4.34  -15.41c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 174 03:38:51   864.863521  +4.90  -15.44c   +0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 03:40:04   462.929917  +4.67  -14.73c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 176 03:41:24   493.103583  +4.73  -14.73c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 177 03:42:34   312.758879  +4.53  -15.35c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 178 03:44:10   188.890158  +4.32  -15.42c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 179 03:46:08   277.614125  +4.47  -15.51c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 03:47:46   143.659325  +4.21  -15.47c   -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 03:48:55     6.592038  +3.44  -15.04c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 03:49:59   853.114391  +4.91  -15.11c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 183 03:50:55    12.660256  +3.53  -14.98c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 184 03:51:43   631.488768  +4.84  -15.41c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 185 03:52:25    52.709895  +3.91  -15.42c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 186 03:53:32   419.824835  +4.72  -15.28c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 187 03:54:50    49.643211  +3.91  -15.19c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 188 03:55:39    17.532759  +3.68  -14.66c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 189 03:56:26   173.365692  +4.38  -15.14c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 03:57:08   472.081647  +4.79  -15.18c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 191 03:57:53   312.927047  +4.61  -15.12c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 192 03:58:36    29.979325  +3.77  -15.34c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 193 03:59:22   268.114736  +4.57  -15.49c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 194 04:00:03   110.155751  +4.23  -15.24c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 04:01:13   -10.079508  +3.09  -15.19c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 04:02:21   294.115904  +4.61  -15.36c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 197 04:03:31    41.756029  +3.90  -15.20c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 04:04:11   233.003553  +4.53  -15.09c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 04:05:16   120.286386  +4.32  -15.17c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 04:06:13    28.017855  +3.86  -15.03c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 201 04:06:53  1062.429420  +5.08  -15.30c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 202 04:07:46   712.446679  +4.98  -14.71c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 203 04:09:17    37.699588  +3.89  -15.29c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 204 04:10:02   130.789462  +4.33  -15.33c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 205 04:10:48    34.710902  +3.88  -15.46c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 206 04:11:36    14.994461  +3.73  -15.06c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 207 04:12:24    82.099758  +4.17  -15.14c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 208 04:13:12    18.505046  +3.73  -15.65c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 209 04:14:14   421.542102  +4.82  -15.36c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 210 04:15:19   274.389565  +4.70  -14.85c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 211 04:16:28    20.196210  +3.85  -15.28c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 212 04:17:10   -14.678144  +2.40  -15.66c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 213 04:17:54    20.121549  +3.89  -15.56c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 214 04:18:32   -12.303133  +3.00  -15.44c   -0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 215 04:19:15    13.152571  +3.81  -15.01c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 216 04:22:19   -24.077629  +1.12  -5.15c   -0.0000          47
iter: 217 04:24:24   -24.090828  +2.41  -5.70c   -0.0000          63
iter: 218 04:26:12   -25.675654  +2.03  -4.63c   -0.0000          55
iter: 219 04:28:05   -26.387930  +1.84  -5.79c   -0.0000          56
iter: 220 04:31:54   -25.995758  +2.19  -2.89    -0.0000         113
iter: 221 04:35:47   -28.257250  +1.45  -5.82c   -0.0000          55
iter: 222 04:37:56   -29.218672  +1.58  -5.19c   -0.0000          65
iter: 223 04:39:34   -29.130065  +1.99  -5.67c   +0.0000          48
iter: 224 04:41:04   -29.570450  +0.79  -5.25c   +0.0000          46
iter: 225 04:42:34   -29.620029  +0.13  -5.24c   +0.0000          46
iter: 226 04:44:12   -29.611298  +0.81  -6.08c   +0.0000          50
iter: 227 04:45:39   -29.610946  +0.86  -5.49c   +0.0000          43
iter: 228 04:47:02   -29.644345  -0.81  -5.35c   +0.0000          42
iter: 229 04:48:05   -29.645464  -1.40  -6.06c   +0.0000          32
iter: 230 04:49:10   -29.645890c -1.10  -5.73c   +0.0000          33
iter: 231 04:50:18   -29.643634c -0.21  -6.09c   +0.0000          34
iter: 232 04:51:09   -29.646448c -2.50  -6.63c   +0.0000          25
iter: 233 04:52:05   -29.646472c -3.56  -5.73c   +0.0000          27
iter: 234 04:52:53   -29.646477c -2.55  -6.10c   +0.0000          24
iter: 235 04:53:59   -29.646422c -1.80  -5.59c   +0.0000          32
iter: 236 04:54:32   -29.646494c -3.42  -7.19c   +0.0000          16
iter: 237 04:55:17   -29.646496c -4.75  -6.19c   +0.0000          22
iter: 238 04:55:45   -29.646496c -3.91  -6.61c   +0.0000          13
iter: 239 04:56:36   -29.646496c -3.92  -5.19c   +0.0000          25
iter: 240 04:57:01   -29.646496c -4.13  -6.26c   +0.0000          12
iter: 241 04:57:27   -29.646497c -5.56  -6.63c   +0.0000          12
iter: 242 04:57:52   -29.646497c -5.56  -6.79c   +0.0000          12
iter: 243 04:58:17   -29.646497c -5.64  -6.61c   +0.0000          12
iter: 244 04:58:43   -29.646497c -6.45c -6.40c   +0.0000          12

Occupied states converged after 674 KS and 802 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 244 iterations.

Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000,  0.000003)
   1 C  ( 0.000000,  0.000000, -0.000003)
   2 H  ( 0.000000,  0.000000, -0.000001)
   3 H  ( 0.000000,  0.000000, -0.000000)
   4 H  ( 0.000000,  0.000000,  0.000000)
   5 H  ( 0.000000,  0.000000,  0.000001)

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

Kinetic:        +24.978613
Potential:      -29.004737
External:        +0.000000
XC:             -27.824383
Entropy (-ST):   +0.000000
Local:           +0.089579
SIC:             +2.114432
--------------------------
Free energy:    -29.646497
Extrapolated:   -29.646497

Spin contamination: 0.000011 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.18322    1.00000    -25.18322    1.00000
    1    -21.03402    1.00000    -21.03401    1.00000
    2    -18.02424    1.00000    -18.02424    1.00000
    3    -15.92580    1.00000    -15.92580    1.00000
    4    -14.85249    1.00000    -14.85249    1.00000
    5    -11.62636    1.00000    -11.62636    1.00000
    6      0.05182    0.00000     -1.05659    0.00000
    7      0.24274    0.00000     -0.23934    0.00000
    8      0.44314    0.00000      0.18576    0.00000
    9      0.54992    0.00000      0.23315    0.00000
   10      0.64747    0.00000      0.39851    0.00000
   11      0.75871    0.00000      0.59108    0.00000
   12      0.85110    0.00000      0.64734    0.00000
   13      1.98868    0.00000      0.72108    0.00000
   14     82.90837    0.00000      0.78242    0.00000
   15   1180.38288    0.00000      0.80874    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
    4    -18.95162    1.00000    4    -18.95162    1.00000
    2    -18.95161    1.00000    0    -18.95162    1.00000
    1    -18.95161    1.00000    5    -18.95160    1.00000
    3    -18.95160    1.00000    2    -18.95160    1.00000
    5    -15.41992    1.00000    1    -15.41984    1.00000
    0    -15.41977    1.00000    3    -15.41984    1.00000
   11      3.12157    0.00000    6     -1.05643    0.00000
    9      5.13557    0.00000    7     -0.23851    0.00000
    7      8.70001    0.00000    8      0.18799    0.00000
   10     20.99251    0.00000    9      0.23317    0.00000
   12     21.43693    0.00000   10      0.39850    0.00000
   14     22.34610    0.00000   11      0.59050    0.00000
    8     44.08105    0.00000   12      0.64732    0.00000
   15     67.48118    0.00000   13      0.72103    0.00000
   13    410.38055    0.00000   14      0.78215    0.00000
    6    665.14935    0.00000   15      0.80643    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    7.552353  -7.842475  -0.290122    1.000  1.000
band:   1    9.567324  -9.686568  -0.119243    1.000  1.000
band:   2    9.567324  -9.686569  -0.119245    1.000  1.000
band:   3    9.567323  -9.686567  -0.119244    1.000  1.000
band:   4    9.567326  -9.686571  -0.119244    1.000  1.000
band:   5    7.552412  -7.842530  -0.290118    1.000  1.000
---------------------------------------------------------
Total       53.374064 -54.431279  -1.057216


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567320  -9.686565  -0.119244    1.000  1.000
band:   1    7.552380  -7.842500  -0.290120    1.000  1.000
band:   2    9.567327  -9.686571  -0.119244    1.000  1.000
band:   3    7.552379  -7.842500  -0.290120    1.000  1.000
band:   4    9.567321  -9.686565  -0.119244    1.000  1.000
band:   5    9.567326  -9.686570  -0.119244    1.000  1.000
---------------------------------------------------------
Total       53.374053 -54.431270  -1.057217


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.034     0.034   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.507     0.001   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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.113     0.005   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.019     0.019   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.332     0.332   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               14984.050    29.004   0.2% |
 Apply hamiltonian:                          0.078     0.078   0.0% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               14951.569    62.040   0.4% |
  Get Search Direction:                     74.941    74.941   0.5% |
  Inner loop:                            14803.245   334.151   2.2% ||
   Density:                                 14.171     0.007   0.0% |
    Atomic density matrices:                 2.405     2.405   0.0% |
    Mix:                                     8.254     8.254   0.1% |
    Multipole moments:                       0.246     0.246   0.0% |
    Pseudo density:                          3.259     3.251   0.0% |
     Symmetrize density:                     0.008     0.008   0.0% |
   Energy and gradients:                 11842.613   100.473   0.7% |
    KS e/g grid calculations:              327.580    42.198   0.3% |
     Apply hamiltonian:                    285.382   285.382   1.9% ||
    SIC e/g grid calculations:           11339.493   121.575   0.8% |
     Get Pseudo Potential:                6356.695  6356.695  42.4% |----------------|
     PAW:                                 4861.224  4861.224  32.4% |------------|
    Unitary gradients:                      75.067    75.067   0.5% |
   Hamiltonian:                            209.868     0.536   0.0% |
    Atomic:                                  0.096     0.094   0.0% |
     XC Correction:                          0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:           0.146     0.146   0.0% |
    Communicate:                            15.676    15.676   0.1% |
    Hartree integrate/restrict:              7.304     7.304   0.0% |
    New Kinetic Energy:                      9.916     9.916   0.1% |
    Poisson:                                41.771     1.388   0.0% |
     Communicate from 1D:                    8.975     8.975   0.1% |
     Communicate from 2D:                    7.555     7.555   0.1% |
     Communicate to 1D:                      7.285     7.285   0.0% |
     Communicate to 2D:                      9.042     9.042   0.1% |
     FFT 1D:                                 3.272     3.272   0.0% |
     FFT 2D:                                 4.254     4.254   0.0% |
    XC 3D grid:                            133.488   133.488   0.9% |
    vbar:                                    0.935     0.935   0.0% |
   Unitary matrix:                           2.867     2.867   0.0% |
   Update Kohn-Sham energy:               2399.534     0.200   0.0% |
    Density:                               152.786     0.104   0.0% |
     Atomic density matrices:               26.151    26.151   0.2% |
     Mix:                                   90.544    90.544   0.6% |
     Multipole moments:                      0.683     0.683   0.0% |
     Pseudo density:                        35.305    35.217   0.2% |
      Symmetrize density:                    0.088     0.088   0.0% |
    Hamiltonian:                          2246.548     5.885   0.0% |
     Atomic:                                 1.065     1.049   0.0% |
      XC Correction:                         0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:          1.625     1.625   0.0% |
     Communicate:                          172.067   172.067   1.1% |
     Hartree integrate/restrict:            80.864    80.864   0.5% |
     New Kinetic Energy:                   107.514   107.514   0.7% |
     Poisson:                              444.543    14.900   0.1% |
      Communicate from 1D:                  92.011    92.011   0.6% |
      Communicate from 2D:                  82.021    82.021   0.5% |
      Communicate to 1D:                    76.208    76.208   0.5% |
      Communicate to 2D:                    96.397    96.397   0.6% |
      FFT 1D:                               36.185    36.185   0.2% |
      FFT 2D:                               46.819    46.819   0.3% |
     XC 3D grid:                          1422.746  1422.746   9.5% |---|
     vbar:                                  10.240    10.240   0.1% |
   projections:                              0.041     0.041   0.0% |
  Orthonormalize:                           11.343     0.099   0.0% |
   calc_s_matrix:                            1.982     1.982   0.0% |
   inverse-cholesky:                         1.854     1.854   0.0% |
   projections:                              0.066     0.066   0.0% |
   rotate_psi_s:                             7.341     7.341   0.0% |
 Hamiltonian:                                0.458     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.019     0.019   0.0% |
  New Kinetic Energy:                        0.021     0.021   0.0% |
  Poisson:                                   0.102     0.003   0.0% |
   Communicate from 1D:                      0.029     0.029   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.276     0.276   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Initial Localization:                       1.440     1.440   0.0% |
 Orthonormalize:                             0.055     0.000   0.0% |
  Orthonormalize:                            0.055     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.015     0.015   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.031     0.031   0.0% |
 SIC e/g grid calculations:                  1.420     0.030   0.0% |
  Get Pseudo Potential:                      0.773     0.773   0.0% |
  PAW:                                       0.618     0.618   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.908     9.908   0.1% |
-------------------------------------------------------------------
Total:                                             14994.500 100.0%

Memory usage: 1.68 GiB
Date: Sat Sep 30 04:58:49 2023
