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

User:   aes38@compute-14
Date:   Mon Oct  2 16:00:51 2023
Arch:   x86_64
Pid:    1524888
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/fifthext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 191.29 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 239.38 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 4
Number of atomic orbitals: 36
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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 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:01:37   -12.328056  +0.71  -4.41c   -2.0000           8
iter:   2 16:02:04   -14.359966  +0.67  -4.72c   -2.0000          12
iter:   3 16:03:21   -15.569136  +1.52  -4.62c   -2.0000          35
iter:   4 16:03:44   -14.610961  +2.38  -1.83    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 16:04:57   -16.604845  +0.92  -4.24c   -2.0000          14
iter:   6 16:05:19   -16.727176  +1.18  -4.12c   -2.0000          10
iter:   7 16:05:46   -17.278241  +1.38  -4.77c   -2.0000          12
iter:   8 16:06:15   -17.457325  +1.80  -5.15c   -2.0000          13
iter:   9 16:06:49   -16.619532  +2.47  -5.35c   -2.0000          15
iter:  10 16:07:12   -17.988402  +0.59  -3.37    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  11 16:08:36   -10.091860  +3.17  -4.84c   -2.0000          30
iter:  12 16:09:42   -16.019237  +2.30  -4.83c   -2.0000          30
iter:  13 16:10:33   -15.589860  +2.51  -4.40c   -2.0000          23
iter:  14 16:11:28   -16.143721  +2.40  -4.02c   -2.0000          25
iter:  15 16:11:51   -17.650662  +1.72  -1.87    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  16 16:12:34   -17.533687  +1.15  -4.62c   -2.0000          10
iter:  17 16:12:54   -17.499160  +1.60  -4.60c   -2.0000           9
iter:  18 16:13:12   -17.650722  +1.10  -3.82    -2.0000           8
iter:  19 16:13:32   -17.421584  +1.96  -4.20c   -2.0000           9
iter:  20 16:14:02   -17.988538  +1.18  -4.50c   -2.0000          13
iter:  21 16:14:25   -18.218994  +1.06  -2.77    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 16:15:05   -17.951158  +1.11  -4.91c   -2.0000          10
iter:  23 16:15:28   -18.042065  +0.40  -4.43c   -2.0000          10
iter:  24 16:15:48   -18.082387  -0.02  -4.61c   -2.0000           9
iter:  25 16:16:07   -18.098375  +0.41  -3.54    -2.0000           8
iter:  26 16:16:27   -18.116566  +0.78  -4.54c   -2.0000           9
iter:  27 16:16:54   -18.024784  +1.30  -4.41c   -2.0000          12
iter:  28 16:20:36   -18.196388  +1.03  -1.89    -2.0000         101
iter:  29 16:21:21   -18.281434  +0.89  -4.84c   -2.0000          20
iter:  30 16:21:44   -18.310878  +0.92  -3.30    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  31 16:22:08    -7.479977  +2.57  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 16:23:07   -15.024977  +2.13  -4.78c   -2.0000          15
iter:  33 16:23:49   -16.329971  +1.28  -5.16c   -2.0000          19
iter:  34 16:24:32   -16.856865  +1.70  -4.57c   -2.0000          19
iter:  35 16:25:20   -17.225628  +1.62  -5.61c   -2.0000          22
iter:  36 16:26:14   -17.651875  +0.66  -4.30c   -2.0000          24
iter:  37 16:27:13   -17.101896  +2.06  -3.85    -2.0000          27
iter:  38 16:27:36   -18.263168  +0.77  -1.80    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 16:28:18   -17.929343  +0.58  -3.77    -2.0000           8
iter:  40 16:28:32   -17.939853  +0.97  -4.57c   -2.0000           6
iter:  41 16:28:53   -17.927374  +1.27  -4.71c   -2.0000           9
iter:  42 16:29:11   -17.575036  +1.74  -4.68c   -2.0000           8
iter:  43 16:32:52   -18.023459  +0.89  -1.83    -2.0000         101
iter:  44 16:37:18   -17.938453  +1.35  -2.46    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 16:37:43   -17.582508  +1.96  -1.01    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 16:38:25   -18.339411  +0.32  -3.15    -2.0000           9
iter:  47 16:38:48   -18.075456  +1.87  -1.77    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 16:39:22   -17.512740  +1.80  -4.34c   -2.0000           8
iter:  49 16:39:38   -17.671936  +1.81  -4.52c   -2.0000           7
iter:  50 16:39:56   -17.414941  +2.03  -4.45c   -2.0000           8
iter:  51 16:40:21   -18.016057  +0.87  -3.94    -2.0000          11
iter:  52 16:40:37   -18.054552  +0.51  -4.35c   -2.0000           7
iter:  53 16:40:55   -18.034948  +0.94  -4.04c   -2.0000           8
iter:  54 16:41:35   -17.878140  +1.47  -4.67c   -2.0000          18
iter:  55 16:42:04   -17.041727  +1.89  -4.35c   -2.0000          13
iter:  56 16:45:46   -17.704255  +1.68  -1.86    -2.0000         101
iter:  57 16:46:04   -17.220127  +2.26  -4.75c   -2.0000           8
iter:  58 16:46:26   -18.079023  +0.68  -4.26c   -2.0000          10
iter:  59 16:46:51   -17.955813  +1.48  -4.12c   -2.0000          11
iter:  60 16:47:09   -18.039074  +1.20  -4.36c   -2.0000           8
iter:  61 16:47:30   -18.111356  +0.08  -4.57c   -2.0000           9
iter:  62 16:47:50   -18.117639  -0.12  -3.95    -2.0000           9
iter:  63 16:48:15   -18.094635  +0.84  -4.43c   -2.0000          11
iter:  64 16:48:42   -18.103204  +1.17  -4.18c   -2.0000          12
iter:  65 16:49:05   -17.908320  +1.45  -4.75c   -2.0000          10
iter:  66 16:49:32   -17.047626  +1.97  -4.54c   -2.0000          12
iter:  67 16:49:58   -17.900360  +1.49  -4.59c   -2.0000          12
iter:  68 16:50:23   -17.914492  +1.56  -3.22    -2.0000          11
iter:  69 16:50:48   -18.021793  +1.60  -4.55c   -2.0000          11
iter:  70 16:51:13   -18.144359  +1.36  -5.19c   -2.0000          11
iter:  71 16:51:44   -18.133555  +1.44  -4.49c   -2.0000          14
iter:  72 16:52:06   -18.042169  +1.70  -3.10    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 16:53:05   -10.947495  +3.18  -4.70c   -2.0000          19
iter:  74 16:56:44   -10.843678  +2.87  -1.74    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 16:58:12   -17.802381  +1.03  -5.47c   -2.0000          31
iter:  76 16:58:47   -17.946482  +0.53  -4.72c   -2.0000          16
iter:  77 16:59:25   -17.895584  +1.12  -5.09c   -2.0000          17
iter:  78 17:00:05   -17.997418  +0.88  -5.01c   -2.0000          18
iter:  79 17:00:43   -18.082840  +0.26  -2.00    -2.0000          17
iter:  80 17:01:20   -18.074967  +0.43  -4.36c   -2.0000          17
iter:  81 17:01:56   -18.084150  +0.33  -4.61c   -2.0000          16
iter:  82 17:02:36   -18.067343  +0.69  -4.00    -2.0000          18
iter:  83 17:03:11   -18.107741  +0.25  -3.94    -2.0000          16
iter:  84 17:03:47   -18.114615  +0.10  -4.34c   -2.0000          16
iter:  85 17:04:19   -18.121592  +0.01  -5.58c   -2.0000          14
iter:  86 17:04:54   -18.124367  -0.05  -4.77c   -2.0000          16
iter:  87 17:05:28   -18.132102  -0.41  -4.43c   -2.0000          15
iter:  88 17:05:59   -18.132450  -0.35  -3.09    -2.0000          14
iter:  89 17:06:28   -18.133618c -0.37  -4.85c   -2.0000          13
iter:  90 17:06:57   -18.134660c -0.34  -4.45c   -2.0000          13
iter:  91 17:07:21   -18.136900c -0.53  -4.70c   -2.0000          11
iter:  92 17:07:44   -18.138345c -0.69  -5.76c   -2.0000          10
iter:  93 17:08:11   -18.137468c -0.46  -4.44c   -2.0000          12
iter:  94 17:08:35   -18.138133c -0.52  -4.50c   -2.0000          11
iter:  95 17:09:05   -18.139249c -0.80  -3.96    -2.0000          13
iter:  96 17:09:32   -18.139283c -0.76  -5.21c   -2.0000          12
iter:  97 17:09:55   -18.139767c -0.77  -5.35c   -2.0000          10
iter:  98 17:10:15   -18.139699c -0.78  -5.26c   -2.0000           9
iter:  99 17:10:37   -18.139601c -0.87  -4.67c   -2.0000          10
iter: 100 17:11:00   -18.139840c -1.05  -4.81c   -2.0000          10
iter: 101 17:11:24   -18.139558c -1.04  -5.16c   -2.0000          11
iter: 102 17:11:36   -18.139391c -1.11  -5.36c   -2.0000           5
iter: 103 17:11:48   -18.139055c -1.11  -4.97c   -2.0000           5
iter: 104 17:12:15   -18.138758c -1.07  -4.32c   -2.0000          12
iter: 105 17:12:39   -18.138873c -1.19  -3.23    -2.0000          11
iter: 106 17:13:06   -18.139077c -1.23  -4.32c   -2.0000          12
iter: 107 17:13:33   -18.139108c -1.16  -5.13c   -2.0000          12
iter: 108 17:14:02   -18.139307c -1.29  -4.68c   -2.0000          13
iter: 109 17:14:29   -18.139427c -1.27  -4.65c   -2.0000          12
iter: 110 17:14:50   -18.139381c -1.25  -4.90c   -2.0000           9
iter: 111 17:15:14   -18.139327c -1.34  -4.48c   -2.0000          11
iter: 112 17:15:24   -18.139334c -1.45  -5.22c   -2.0000           4
iter: 113 17:15:42   -18.139048c -1.43  -3.93    -2.0000           8
iter: 114 17:16:04   -18.138991c -1.38  -5.01c   -2.0000          10
iter: 115 17:16:33   -18.138850c -1.40  -4.90c   -2.0000          13
iter: 116 17:16:58   -18.139044c -1.70  -4.67c   -2.0000          11
iter: 117 17:17:25   -18.139238c -1.90  -4.57c   -2.0000          12
iter: 118 17:17:50   -18.139292c -1.84  -4.92c   -2.0000          11
iter: 119 17:18:08   -18.139269c -1.75  -3.54    -2.0000           8
iter: 120 17:18:17   -18.139221c -1.73  -5.40c   -2.0000           4
iter: 121 17:18:27   -18.139047c -1.56  -5.42c   -2.0000           4
iter: 122 17:18:41   -18.138817c -1.42  -4.79c   -2.0000           6
iter: 123 17:18:53   -18.138544c -1.31  -5.03c   -2.0000           5
iter: 124 17:19:18   -18.137722c -1.05  -4.36c   -2.0000          11
iter: 125 17:19:44   -18.138044c -1.09  -4.62c   -2.0000          12
iter: 126 17:20:14   -18.138158c -1.11  -4.63c   -2.0000          13
iter: 127 17:20:40   -18.138183c -0.98  -4.70c   -2.0000          12
iter: 128 17:21:12   -18.138054c -0.89  -4.17c   -2.0000          14
iter: 129 17:21:32   -18.137983c -0.90  -4.80c   -2.0000           9
iter: 130 17:21:57   -18.138112c -0.87  -4.66c   -2.0000          11
iter: 131 17:22:11   -18.137866c -0.73  -5.04c   -2.0000           6
iter: 132 17:22:42   -18.137933c -0.77  -4.71c   -2.0000          14
iter: 133 17:23:11   -18.138270c -0.85  -4.83c   -2.0000          13
iter: 134 17:23:38   -18.137571c -0.72  -5.33c   -2.0000          12
iter: 135 17:23:52   -18.137102c -0.65  -4.92c   -2.0000           6
iter: 136 17:24:13   -18.137002c -0.64  -4.91c   -2.0000           9
iter: 137 17:24:33   -18.136956c -0.61  -4.68c   -2.0000           9
iter: 138 17:25:04   -18.136558c -0.55  -4.99c   -2.0000          14
iter: 139 17:25:25   -18.132867c -0.34  -4.47c   -2.0000           9
iter: 140 17:25:51   -18.128713  -0.17  -3.63    -2.0000          12
iter: 141 17:26:23   -18.113876  +0.17  -4.19c   -2.0000          14
iter: 142 17:26:52   -18.092145  +0.43  -4.01c   -2.0000          13
iter: 143 17:27:23   -18.012235  +0.86  -4.86c   -2.0000          14
iter: 144 17:27:57   -17.677563  +1.43  -5.44c   -2.0000          15
iter: 145 17:28:26   -17.110393  +1.79  -4.47c   -2.0000          13
iter: 146 17:28:58   -16.349438  +2.05  -5.02c   -2.0000          14
iter: 147 17:29:27   -16.192496  +2.12  -4.80c   -2.0000          13
iter: 148 17:29:51   -14.879626  +2.34  -4.41c   -2.0000          11
iter: 149 17:30:23   -16.524592  +2.04  -5.41c   -2.0000          14
iter: 150 17:31:00   -17.597926  +1.56  -3.59    -2.0000          17
iter: 151 17:31:41   -18.139314  +1.09  -4.44c   -2.0000          18
iter: 152 17:32:21   -18.187102  +0.92  -4.35c   -2.0000          18
iter: 153 17:32:56   -18.222724  +0.76  -4.67c   -2.0000          16
iter: 154 17:33:41   -18.172683  +0.98  -4.20c   -2.0000          20
iter: 155 17:34:23   -18.043228  +1.60  -4.49c   -2.0000          19
iter: 156 17:35:10   -18.289926  +0.97  -5.09c   -2.0000          21
iter: 157 17:35:54   -18.260460  +1.14  -4.23c   -2.0000          20
iter: 158 17:36:45   -18.260747  +1.21  -4.36c   -2.0000          23
iter: 159 17:37:36   -18.311363  +1.06  -5.02c   -2.0000          23
iter: 160 17:38:22   -18.360268  +0.77  -4.31c   -2.0000          21
iter: 161 17:39:09   -18.390373  +0.79  -5.25c   -2.0000          21
iter: 162 17:39:56   -18.398941  +0.78  -4.44c   -2.0000          21
iter: 163 17:40:40   -18.435973  +0.27  -4.42c   -2.0000          20
iter: 164 17:41:33   -18.445698  +0.21  -4.43c   -2.0000          24
iter: 165 17:42:31   -18.450721  +0.15  -4.66c   -2.0000          26
iter: 166 17:43:13   -18.456223  -0.06  -5.49c   -2.0000          19
iter: 167 17:44:00   -18.446933  +0.24  -4.62c   -2.0000          21
iter: 168 17:44:35   -18.458839  -0.04  -4.78c   -2.0000          16
iter: 169 17:44:58   -18.466099  +0.07  -6.53c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 170 17:45:31   -22.879516  +0.33  -4.43c   -2.0000           7
iter: 171 17:45:47   -23.118667  +1.14  -3.41    -2.0000           7
iter: 172 17:46:03   -22.587430  +2.14  -4.12c   -2.0000           7
iter: 173 17:46:17   -23.171802  +0.90  -4.56c   -2.0000           6
iter: 174 17:46:31   -23.213260  -0.68  -5.22c   -2.0000           6
iter: 175 17:46:42   -23.214787  -0.19  -3.89    -2.0000           5
iter: 176 17:46:54   -23.216768c -0.20  -4.44c   -2.0000           5
iter: 177 17:47:06   -23.213763c +0.11  -4.13c   -2.0000           5
iter: 178 17:47:17   -23.220030  -1.30  -4.09c   -2.0000           5
iter: 179 17:47:27   -23.220307  -2.61  -4.38c   -2.0000           4
iter: 180 17:47:34   -23.220349c -2.48  -4.77c   -2.0000           3
iter: 181 17:47:43   -23.219622c -0.76  -4.93c   -2.0000           4
iter: 182 17:47:49   -23.220377c -2.61  -4.83c   -2.0000           2
iter: 183 17:47:56   -23.220389c -4.18  -5.37c   -2.0000           3
iter: 184 17:48:03   -23.220389c -3.27  -5.17c   -2.0000           3
iter: 185 17:48:10   -23.220360c -2.11  -5.05c   -2.0000           3
iter: 186 17:48:16   -23.220392c -3.72  -4.94c   -2.0000           2
iter: 187 17:48:19   -23.220393c -5.68  -5.58c   -2.0000           1
iter: 188 17:48:21   -23.220392c -4.26  -5.42c   -2.0000           1
iter: 189 17:48:27   -23.220393c -4.24  -5.40c   -2.0000           2
iter: 190 17:48:32   -23.220392c -3.55  -5.24c   -2.0000           2
iter: 191 17:48:39   -23.220393c -5.92  -5.27c   -2.0000           3
iter: 192 17:48:42   -23.220393c -7.19c -6.14c   -2.0000           1

Occupied states converged after 95 e/g evaluations
Unoccupied states are not converged.

Converged after 192 iterations.

Dipole moment: (0.000000, -0.000000, -0.260365) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.679364)
   1 C  ( 0.000000,  0.000000, -0.224838)
   2 H  ( 0.000000,  0.000000, -0.056618)
   3 H  ( 0.000000,  0.000000, -0.056618)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +27.572452
Potential:      -27.542833
External:        +0.000000
XC:             -23.625820
Entropy (-ST):   +0.000000
Local:           +0.375808
SIC:             +0.000000
--------------------------
Free energy:    -23.220393
Extrapolated:   -23.220393

Spin contamination: 0.015640 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.18737    1.00000    -28.50637    1.00000
    1    -15.28246    1.00000    -16.48758    1.00000
    2    -11.90767    1.00000    -13.31613    1.00000
    3    -11.38509    1.00000    -12.09375    1.00000
    4     -9.50994    1.00000    -10.99736    1.00000
    5     -5.90733    0.00000     -8.52533    1.00000
    6     -0.61175    0.00000     -3.34588    1.00000
    7      0.65626    0.00000      0.12087    0.00000
    8      4.33599    0.00000      0.56841    0.00000
    9      6.03747    0.00000      0.83247    0.00000
   10     10.43982    0.00000      1.08661    0.00000
   11     10.87292    0.00000     13.26164    0.00000
   12     12.38169    0.00000     15.33615    0.00000
   13     15.18403    0.00000     16.44307    0.00000
   14     15.23293    0.00000     17.63432    0.00000
   15     17.14439    0.00000     87.95805    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.910     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.258     0.258   0.0% |
 Hartree integrate/restrict:                 0.029     0.029   0.0% |
 Poisson:                                    0.158     0.007   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.033     0.033   0.0% |
  Communicate to 1D:                         0.027     0.027   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.455     1.455   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6467.770     2.008   0.0% |
 Apply hamiltonian:                          0.224     0.224   0.0% |
 Density:                                    0.039     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   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:                6460.006    24.855   0.4% |
  Get Search Direction:                     98.816    98.816   1.5% ||
  Inner loop:                             6329.809   111.830   1.7% ||
   Energy and gradients:                   723.589    23.761   0.4% |
    Unitary gradients:                      30.781    30.781   0.5% |
    e/g grid calculations:                 669.047    23.055   0.4% |
     Apply hamiltonian:                    645.992   645.992  10.0% |---|
   Unitary matrix:                           1.754     1.754   0.0% |
   Update Kohn-Sham energy:               5492.635     0.127   0.0% |
    Density:                               119.279     0.071   0.0% |
     Atomic density matrices:               11.074    11.074   0.2% |
     Mix:                                   92.748    92.748   1.4% ||
     Multipole moments:                      0.409     0.409   0.0% |
     Pseudo density:                        14.976    14.909   0.2% |
      Symmetrize density:                    0.067     0.067   0.0% |
    Hamiltonian:                          5373.230     6.806   0.1% |
     Atomic:                                 0.761     0.749   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:          0.941     0.941   0.0% |
     Communicate:                          354.961   354.961   5.5% |-|
     Hartree integrate/restrict:           107.902   107.902   1.7% ||
     New Kinetic Energy:                    48.974    48.974   0.8% |
     Poisson:                              552.801    15.558   0.2% |
      Communicate from 1D:                 132.519   132.519   2.0% ||
      Communicate from 2D:                 142.851   142.851   2.2% ||
      Communicate to 1D:                    77.949    77.949   1.2% |
      Communicate to 2D:                   113.722   113.722   1.8% ||
      FFT 1D:                               28.814    28.814   0.4% |
      FFT 2D:                               41.389    41.389   0.6% |
     XC 3D grid:                          4289.535  4289.535  66.2% |-------------------------|
     vbar:                                  10.549    10.549   0.2% |
  Orthonormalize:                            6.526     0.089   0.0% |
   calc_s_matrix:                            0.937     0.937   0.0% |
   inverse-cholesky:                         1.060     1.060   0.0% |
   projections:                              0.053     0.053   0.0% |
   rotate_psi_s:                             4.388     4.388   0.1% |
 Hamiltonian:                                1.839     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.125     0.125   0.0% |
  Hartree integrate/restrict:                0.045     0.045   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.183     0.005   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.060     0.060   0.0% |
   Communicate to 1D:                        0.027     0.027   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.463     1.463   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.035     0.000   0.0% |
  Orthonormalize:                            0.035     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              3.618     0.005   0.0% |
  calc_h_matrix:                             3.250     0.114   0.0% |
   Apply hamiltonian:                        3.135     3.135   0.0% |
  diagonalize:                               0.026     0.026   0.0% |
  rotate_psi:                                0.337     0.337   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.325     5.325   0.1% |
-------------------------------------------------------------------
Total:                                              6475.048 100.0%

Memory usage: 826.00 MiB
Date: Mon Oct  2 17:48:46 2023
