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

User:   aes38@compute-9
Date:   Tue Oct 17 17:12:47 2023
Arch:   x86_64
Pid:    229836
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext/spinflip
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: TPSS

Initialize ...

species:
  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.)

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 132*144*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: 136.08 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: 184.95 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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 17:13:21   -18.483459  -1.08  -5.34c   -0.0000           6
iter:   2 17:13:36   -18.488849  -0.73  -5.20c   -0.0000           7
iter:   3 17:13:48   -18.488521c -0.74  -4.59c   +0.0000           5
iter:   4 17:13:59   -18.491282c -1.44  -3.97    -0.0000           5
iter:   5 17:14:11   -18.491671c -1.22  -4.57c   -0.0000           5
iter:   6 17:14:20   -18.492121c -1.66  -5.57c   -0.0000           4
iter:   7 17:14:31   -18.491871c -1.02  -4.77c   -0.0000           5
iter:   8 17:14:43   -18.492118c -1.35  -5.25c   -0.0000           5
iter:   9 17:14:54   -18.491926c -1.40  -4.84c   -0.0000           5
iter:  10 17:15:06   -18.491552c -1.45  -4.32c   -0.0000           5
iter:  11 17:15:17   -18.490959c -1.44  -5.08c   -0.0000           5
iter:  12 17:15:29   -18.490450c -1.32  -4.97c   -0.0000           5
iter:  13 17:15:40   -18.490430c -1.52  -5.45c   +0.0000           5
iter:  14 17:15:52   -18.490408c -1.64  -4.42c   -0.0000           5
iter:  15 17:16:01   -18.489970c -1.78  -5.91c   +0.0000           4
iter:  16 17:16:06   -18.489822c -1.98  -5.17c   -0.0000           2
iter:  17 17:16:15   -18.489356c -1.57  -5.93c   -0.0000           4
iter:  18 17:16:22   -18.489281c -1.71  -5.08c   -0.0000           3
iter:  19 17:16:30   -18.489386c -1.81  -4.91c   +0.0000           3
iter:  20 17:16:37   -18.489074c -1.75  -5.21c   -0.0000           3
iter:  21 17:16:44   -18.488927c -1.83  -5.20c   -0.0000           3
iter:  22 17:16:51   -18.488625c -1.58  -5.12c   -0.0000           3
iter:  23 17:16:56   -18.488643c -1.94  -5.15c   -0.0000           2
iter:  24 17:17:03   -18.488697c -2.19  -5.15c   -0.0000           3
iter:  25 17:17:08   -18.488641c -2.12  -5.22c   -0.0000           2
iter:  26 17:17:13   -18.488617c -2.11  -5.15c   -0.0000           2
iter:  27 17:17:20   -18.488582c -2.25  -4.81c   -0.0000           3
iter:  28 17:17:28   -18.488518c -2.26  -5.23c   -0.0000           3
iter:  29 17:17:35   -18.488482c -2.20  -5.18c   -0.0000           3
iter:  30 17:17:42   -18.488469c -2.16  -5.24c   -0.0000           3
iter:  31 17:17:47   -18.488507c -2.52  -5.34c   -0.0000           2
iter:  32 17:17:50   -18.488510c -2.61  -5.05c   -0.0000           1
iter:  33 17:17:55   -18.488501c -2.70  -5.33c   -0.0000           2
iter:  34 17:17:58   -18.488468c -2.66  -4.88c   -0.0000           1
iter:  35 17:18:05   -18.488428c -2.65  -4.95c   -0.0000           3
iter:  36 17:18:10   -18.488364c -2.51  -5.12c   -0.0000           2
iter:  37 17:18:13   -18.488258c -2.22  -4.60c   -0.0000           1
iter:  38 17:18:18   -18.488308c -2.75  -5.18c   -0.0000           2
iter:  39 17:18:21   -18.488348c -2.99  -5.32c   -0.0000           1
iter:  40 17:18:28   -18.488321c -3.06  -5.12c   -0.0000           3
iter:  41 17:18:35   -18.488270c -2.90  -5.50c   -0.0000           3
iter:  42 17:18:47   -18.488210c -2.59  -5.82c   -0.0000           5
iter:  43 17:18:58   -18.488158c -2.48  -5.66c   -0.0000           5
iter:  44 17:19:03   -18.488187c -2.61  -5.07c   -0.0000           2
iter:  45 17:19:14   -18.488279c -2.75  -5.82c   -0.0000           5
iter:  46 17:19:22   -18.488341c -2.88  -5.27c   -0.0000           3
iter:  47 17:19:27   -18.488337c -3.23  -5.29c   -0.0000           2
iter:  48 17:19:34   -18.488306c -3.23  -5.03c   -0.0000           3
iter:  49 17:19:39   -18.488278c -3.11  -5.60c   -0.0000           2
iter:  50 17:19:48   -18.488247c -3.19  -5.33c   -0.0000           4
iter:  51 17:19:53   -18.488230c -2.78  -5.09c   -0.0000           2
iter:  52 17:20:01   -18.488263c -2.67  -5.29c   -0.0000           3
iter:  53 17:20:04   -18.488296c -3.07  -5.08c   -0.0000           1
iter:  54 17:20:06   -18.488339c -2.86  -5.11c   -0.0000           1
iter:  55 17:20:14   -18.488374c -2.31  -5.01c   -0.0000           3
iter:  56 17:20:17   -18.488371c -2.91  -5.41c   -0.0000           1
iter:  57 17:20:19   -18.488359c -3.19  -5.49c   -0.0000           1
iter:  58 17:20:25   -18.488348c -3.18  -5.45c   -0.0000           2
iter:  59 17:20:36   -18.488287c -2.31  -5.49c   -0.0000           5
iter:  60 17:20:43   -18.488252c -2.30  -5.42c   -0.0000           3
iter:  61 17:20:46   -18.488276c -2.11  -5.14c   -0.0000           1
iter:  62 17:20:49   -18.488286c -2.39  -5.49c   -0.0000           1
iter:  63 17:20:52   -18.488294c -2.40  -5.35c   -0.0000           1
iter:  64 17:20:55   -18.488305c -2.53  -5.49c   -0.0000           1
iter:  65 17:21:02   -18.488321c -2.13  -5.23c   -0.0000           3
iter:  66 17:21:09   -18.488262c -1.45  -5.25c   -0.0000           3
iter:  67 17:21:14   -18.488316c -1.78  -5.26c   -0.0000           2
iter:  68 17:21:17   -18.488324c -2.03  -5.58c   -0.0000           1
iter:  69 17:21:24   -18.488286c -1.90  -5.21c   -0.0000           3
iter:  70 17:21:27   -18.488333c -2.50  -5.24c   -0.0000           1
iter:  71 17:21:30   -18.488365c -2.68  -5.34c   -0.0000           1
iter:  72 17:21:33   -18.488369c -3.22  -5.80c   -0.0000           1
iter:  73 17:21:36   -18.488360c -3.39  -5.65c   -0.0000           1
iter:  74 17:21:39   -18.488343c -3.17  -5.48c   -0.0000           1
iter:  75 17:21:42   -18.488323c -3.48  -5.40c   -0.0000           1
iter:  76 17:21:45   -18.488318c -3.63  -5.45c   -0.0000           1
iter:  77 17:21:47   -18.488300c -3.34  -5.17c   -0.0000           1
iter:  78 17:21:55   -18.488294c -3.25  -5.02c   -0.0000           3
iter:  79 17:21:57   -18.488288c -3.27  -5.29c   -0.0000           1
iter:  80 17:22:00   -18.488268c -2.51  -4.93c   -0.0000           1
iter:  81 17:22:08   -18.488222c -2.23  -4.94c   -0.0000           3
iter:  82 17:22:10   -18.488262c -2.68  -5.05c   -0.0000           1
iter:  83 17:22:13   -18.488272c -2.69  -5.63c   -0.0000           1
iter:  84 17:22:16   -18.488252c -2.13  -4.97c   -0.0000           1
iter:  85 17:22:19   -18.488259c -2.85  -5.93c   -0.0000           1
iter:  86 17:22:22   -18.488254c -3.33  -5.53c   -0.0000           1
iter:  87 17:22:25   -18.488245c -3.40  -5.53c   -0.0000           1
iter:  88 17:22:32   -18.488239c -3.25  -5.03c   -0.0000           3
iter:  89 17:22:35   -18.488233c -3.53  -5.49c   -0.0000           1
iter:  90 17:22:38   -18.488233c -3.76  -5.51c   -0.0000           1
iter:  91 17:22:41   -18.488233c -3.55  -5.23c   -0.0000           1
iter:  92 17:22:48   -18.488234c -3.34  -4.94c   -0.0000           3
iter:  93 17:22:51   -18.488236c -3.54  -5.26c   -0.0000           1
iter:  94 17:22:58   -18.488245c -3.43  -4.94c   -0.0000           3
iter:  95 17:23:05   -18.488258c -2.99  -4.75c   -0.0000           3
iter:  96 17:23:12   -18.488265c -2.75  -4.66c   -0.0000           3
iter:  97 17:23:28   -18.488190c -1.77  -4.46c   -0.0000           7
iter:  98 17:23:37   -18.488235c -2.53  -5.88c   -0.0000           4
iter:  99 17:23:44   -18.488259c -2.65  -5.13c   -0.0000           3
iter: 100 17:23:52   -18.488247c -2.72  -4.61c   -0.0000           3
iter: 101 17:24:03   -18.488173c -2.23  -5.26c   -0.0000           5
iter: 102 17:24:21   -18.487959c -1.75  -4.84c   -0.0000           8
iter: 103 17:24:28   -18.487950c -1.87  -4.80c   -0.0000           3
iter: 104 17:24:37   -18.488023c -2.20  -5.35c   -0.0000           4
iter: 105 17:24:44   -18.488068c -2.18  -4.14c   -0.0000           3
iter: 106 17:25:05   -18.487550c -0.97  -5.61c   -0.0000           9
iter: 107 17:25:14   -18.488064c -1.52  -4.93c   -0.0000           4
iter: 108 17:25:23   -18.488054c -1.61  -5.46c   -0.0000           4
iter: 109 17:25:43   -18.475000  +0.04  -4.74c   -0.0000           9
iter: 110 17:26:01   -18.487712  -0.92  -4.18c   -0.0000           8
iter: 111 17:26:21   -18.486924  -0.71  -5.45c   -0.0000           9
iter: 112 17:26:41   -18.368334  +0.88  -4.38c   -0.0000           9
iter: 113 17:27:03   -18.462422  +0.33  -4.84c   -0.0000          10
iter: 114 17:27:23   -18.430272  +0.66  -3.73    -0.0000           9
iter: 115 17:27:45   -18.369846  +1.12  -5.65c   -0.0000          10
iter: 116 17:28:05   -17.729363  +1.86  -4.92c   -0.0000           9
iter: 117 17:28:25   -16.531026  +2.19  -4.98c   -0.0000           9
iter: 118 17:28:43   -14.481939  +2.40  -4.58c   -0.0000           8
iter: 119 17:29:01   -11.375797  +2.55  -4.98c   -0.0000           8
iter: 120 17:29:21    -7.545967  +2.71  -4.82c   -0.0000           9
iter: 121 17:29:39   -11.479246  +2.58  -4.88c   -0.0000           8
iter: 122 17:29:57   -14.925620  +2.37  -4.45c   -0.0000           8
iter: 123 17:30:21   -17.277481  +1.90  -5.30c   -0.0000          11
iter: 124 17:30:46   -17.947542  +1.73  -5.14c   -0.0000          11
iter: 125 17:31:06   -18.071291  +1.63  -4.40c   -0.0000           9
iter: 126 17:31:26   -17.973660  +1.72  -4.84c   -0.0000           9
iter: 127 17:31:46   -17.477096  +1.93  -4.70c   -0.0000           9
iter: 128 17:32:06   -18.012511  +1.69  -4.57c   -0.0000           9
iter: 129 17:32:30   -18.176261  +1.47  -4.81c   -0.0000          11
iter: 130 17:32:50   -18.003225  +1.70  -4.53c   -0.0000           9
iter: 131 17:33:10   -17.501247  +1.92  -4.63c   -0.0000           9
iter: 132 17:33:30   -16.834520  +2.07  -4.79c   -0.0000           9
iter: 133 17:33:50   -16.151951  +2.20  -4.59c   -0.0000           9
iter: 134 17:34:10   -17.295095  +1.85  -5.25c   -0.0000           9
iter: 135 17:34:30   -16.932985  +1.80  -5.33c   -0.0000           9
iter: 136 17:34:50   -17.302938  +1.85  -4.91c   -0.0000           9
iter: 137 17:35:13   -16.896862  +1.88  -5.40c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 17:36:22   -13.726261  +1.45  -4.74c   +0.0000          14
iter: 139 17:36:53   -13.461448  +1.80  -5.38c   +0.0000          14
iter: 140 17:37:22   -14.631574  +1.42  -5.00c   +0.0000          13
iter: 141 17:37:54   -15.227367  +1.40  -4.76c   +0.0000          15
iter: 142 17:38:32   -15.494846  +1.71  -5.17c   +0.0000          17
iter: 143 17:39:17   -16.459119  +1.07  -6.54c   +0.0000          21
iter: 144 17:40:06   -16.782075  +1.83  -4.38c   +0.0000          22
iter: 145 17:41:06   -17.013382  +1.86  -4.42c   +0.0000          28
iter: 146 17:41:28   -17.831868  +1.11  -1.77    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 17:42:06   -17.734891  +1.13  -4.26c   -0.0000          10
iter: 148 17:42:21   -17.781627  +1.50  -4.64c   +0.0000           7
iter: 149 17:42:46   -17.607571  +1.48  -4.78c   +0.0000          11
iter: 150 17:43:08   -17.418930  +1.83  -3.94    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 151 17:43:52   -17.950286  +1.89  -4.76c   -0.0000          12
iter: 152 17:44:14   -18.343431  +0.67  -4.88c   -0.0000          10
iter: 153 17:44:36   -18.274934  +1.68  -4.94c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 17:44:54   -18.504790  +0.95  -5.11c   -0.0000           7
iter: 155 17:45:10   -18.502823  +1.41  -4.74c   -0.0000           7
iter: 156 17:45:32   -18.617392  +0.86  -5.10c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 17:46:07   -18.043796  +1.40  -3.76    -0.0000           9
iter: 158 17:46:27   -18.084246  +1.49  -4.83c   -0.0000           9
iter: 159 17:46:47   -18.211399  +1.11  -4.63c   -0.0000           9
iter: 160 17:47:09   -18.284189  +0.79  -4.23c   -0.0000          10
iter: 161 17:47:32   -18.169400  +1.66  -4.76c   -0.0000          10
iter: 162 17:47:54   -18.297265  +1.16  -4.76c   -0.0000          10
iter: 163 17:48:14   -18.241355  +1.60  -4.40c   -0.0000           9
iter: 164 17:48:42   -18.420505  +1.04  -4.93c   -0.0000          13
iter: 165 17:49:04   -18.477503  +1.49  -2.98    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 17:49:44   -18.328239  +1.36  -5.46c   -0.0000          11
iter: 167 17:50:07   -18.448188  +1.08  -5.08c   -0.0000          10
iter: 168 17:50:26   -18.410521  +1.27  -3.91    -0.0000           9
iter: 169 17:50:53   -18.524350  +0.46  -4.33c   +0.0000          12
iter: 170 17:51:13   -18.535933  +0.77  -4.85c   -0.0000           9
iter: 171 17:51:35   -18.518465  +1.44  -4.21c   -0.0000          10
iter: 172 17:51:57   -18.640950  +1.05  -4.23c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 17:52:37   -18.246035  +1.73  -5.22c   -0.0000          11
iter: 174 17:52:57   -18.529823  +0.08  -4.17c   -0.0000           9
iter: 175 17:53:17   -18.540112  +0.32  -4.58c   -0.0000           9
iter: 176 17:53:37   -18.541472  +0.51  -4.54c   -0.0000           9
iter: 177 17:54:01   -18.546329  +0.59  -3.72    -0.0000          11
iter: 178 17:54:26   -18.566881  -0.41  -4.37c   -0.0000          11
iter: 179 17:54:48   -18.568174  -0.13  -5.21c   -0.0000          10
iter: 180 17:55:08   -18.568505c -0.00  -4.64c   -0.0000           9
iter: 181 17:55:30   -18.552659  +0.49  -4.03c   -0.0000          10
iter: 182 17:55:59   -18.512091  +0.82  -4.53c   -0.0000          13
iter: 183 17:56:27   -18.619860  +0.05  -3.69    -0.0000          13
iter: 184 17:56:50   -18.669200  +0.05  -2.97    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 185 17:57:32   -18.506512  +1.40  -4.97c   -0.0000          11
iter: 186 17:57:51   -18.586972  +1.08  -4.12c   -0.0000           9
iter: 187 17:58:41   -18.643634  +0.50  -3.19    -0.0000          23
iter: 188 17:59:12   -18.658388  +0.59  -4.77c   -0.0000          14
iter: 189 17:59:32   -18.613033  +1.16  -4.40c   -0.0000           9
iter: 190 18:00:10   -18.649924  +0.90  -3.91    -0.0000          17
iter: 191 18:00:32   -18.707819  +0.20  -4.24c   -0.0000          10
iter: 192 18:00:54   -18.711439  +0.65  -4.42c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 193 18:01:32   -18.414714  +1.72  -4.75c   +0.0000          10
iter: 194 18:01:54   -18.665935  +0.03  -5.06c   +0.0000          10
iter: 195 18:02:18   -18.666942  +0.43  -4.83c   +0.0000          11
iter: 196 18:02:40   -18.660413  +0.88  -4.27c   +0.0000          10
iter: 197 18:03:05   -18.691012  +0.26  -3.94    -0.0000          11
iter: 198 18:06:42   -18.706551  -0.13  -1.80    +0.0000         101
iter: 199 18:07:15   -18.681365  -0.02  -5.19c   +0.0000          15
iter: 200 18:07:42   -18.692085  +0.12  -4.83c   -0.0000          12
iter: 201 18:08:04   -18.702487  +0.20  -3.97    -0.0000          10
iter: 202 18:08:33   -18.710879  +0.08  -3.66    +0.0000          13
iter: 203 18:12:10   -18.718984  +0.02  -2.45    +0.0000         101
iter: 204 18:16:09   -18.723863  +0.07  -3.96    -0.0000          10
iter: 205 18:16:31   -18.687443  +1.01  -4.60c   -0.0000          10
iter: 206 18:16:53   -18.722315  +0.27  -4.41c   -0.0000          10
iter: 207 18:17:26   -18.726345  +0.42  -2.98    -0.0000          15
iter: 208 18:18:35   -18.663365  +0.87  -4.23c   -0.0000          32
iter: 209 18:18:53   -18.707953  +0.32  -3.26    +0.0000           8
iter: 210 18:19:18   -18.742310  +0.16  -3.95    +0.0000          11
iter: 211 18:19:38   -18.750942  -0.14  -2.78    +0.0000           9
iter: 212 18:19:56   -18.764227  -0.53  -3.24    +0.0000           8
iter: 213 18:20:18   -18.798518  +0.12  -1.87    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 214 18:20:58   -18.747634  +1.36  -1.83    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 215 18:21:44   -18.521017  +1.45  -4.58c   -0.0000          13
iter: 216 18:22:07   -18.708141  +0.68  -3.87    -0.0000          10
iter: 217 18:22:29   -18.691006  +1.08  -3.52    -0.0000          10
iter: 218 18:23:00   -18.692628  +0.80  -5.04c   -0.0000          14
iter: 219 18:23:22   -18.750508  +0.08  -2.63    -0.0000          10
iter: 220 18:23:48   -18.685173  +1.33  -3.83    -0.0000          12
iter: 221 18:24:13   -18.744123  +0.66  -3.30    -0.0000          11
iter: 222 18:24:33   -18.755394  +0.53  -3.64    -0.0000           9
iter: 223 18:24:47   -18.749962  +0.70  -3.57    -0.0000           6
iter: 224 18:28:25   -18.782823  -0.35  -1.80    -0.0000         101
iter: 225 18:28:58   -18.633048  +0.89  -3.74    -0.0000          15
iter: 226 18:29:20   -18.734204  +0.53  -4.73c   -0.0000          10
iter: 227 18:29:46   -18.693996  +0.83  -4.41c   -0.0000          12
iter: 228 18:30:20   -18.761151  +0.28  -4.89c   -0.0000          15
iter: 229 18:30:44   -18.530958  +1.29  -3.81    -0.0000          11
iter: 230 18:31:06   -18.767012  -0.38  -4.19c   -0.0000          10
iter: 231 18:31:35   -18.743395  +0.37  -4.34c   -0.0000          13
iter: 232 18:31:57   -18.776426  -1.05  -3.81    -0.0000          10
iter: 233 18:35:36   -18.782836  -1.07  -1.80    -0.0000         101
iter: 234 18:39:13   -18.728275  +0.29  -1.75    -0.0000         101
iter: 235 18:40:00   -18.894502  +0.99  -1.86    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 236 18:40:40   -18.701766  +1.08  -3.50    -0.0000           9
iter: 237 18:40:58   -18.686251  +1.29  -4.44c   +0.0000           8
iter: 238 18:42:03   -18.726248  +0.82  -1.86    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 239 18:42:51    -9.694265  +1.20  -3.19    -0.0000          13
iter: 240 18:43:13   -10.633583  +1.89  -3.62    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 241 18:44:04   -12.338574  +0.83  -5.48c   +0.0000          15
iter: 242 18:44:32   -12.417290  +1.35  -4.85c   -0.0000          13
iter: 243 18:44:54   -13.584552  +0.90  -5.22c   +0.0000          10
iter: 244 18:45:19   -14.399352  +0.67  -4.94c   +0.0000          11
iter: 245 18:45:52   -15.114806  +0.75  -5.73c   +0.0000          15
iter: 246 18:46:29   -15.682963  +1.60  -4.97c   +0.0000          17
iter: 247 18:47:06   -16.336866  +1.54  -5.38c   +0.0000          17
iter: 248 18:47:45   -16.924677  +1.16  -4.60c   +0.0000          18
iter: 249 18:48:29   -16.978589  +1.89  -5.11c   +0.0000          20
iter: 250 18:49:12   -17.156976  +1.95  -4.83c   -0.0000          20
iter: 251 18:50:00   -17.043961  +2.21  -5.36c   -0.0000          22
iter: 252 18:50:46   -17.395621  +2.19  -5.01c   -0.0000          21
iter: 253 18:51:34   -18.066090  +1.47  -5.14c   -0.0000          22
iter: 254 18:52:19   -18.014671  +1.76  -5.10c   +0.0000          21
iter: 255 18:53:03   -18.039436  +1.78  -4.72c   +0.0000          20
iter: 256 18:53:46   -18.246455  +1.29  -4.67c   +0.0000          20
iter: 257 18:54:32   -18.345340  +0.66  -5.27c   +0.0000          21
iter: 258 18:55:28   -18.265275  +1.42  -4.25c   +0.0000          26
iter: 259 18:56:18   -18.347160  +1.17  -5.60c   +0.0000          23
iter: 260 18:57:12   -18.405439  +0.84  -3.87    +0.0000          25
iter: 261 18:58:11   -18.365286  +1.23  -5.95c   +0.0000          27
iter: 262 18:59:07   -18.446274  +0.63  -5.50c   +0.0000          26
iter: 263 19:00:06   -18.466250  +0.14  -4.80c   +0.0000          27
iter: 264 19:01:00   -18.472995  -0.14  -4.81c   +0.0000          25
iter: 265 19:01:56   -18.472548  +0.09  -5.70c   +0.0000          26
iter: 266 19:02:54   -18.477449c -0.12  -4.82c   +0.0000          27
iter: 267 19:03:50   -18.474082c +0.15  -4.82c   +0.0000          26
iter: 268 19:04:40   -18.478451c +0.04  -4.67c   +0.0000          23
iter: 269 19:05:37   -18.485314  -0.41  -4.89c   +0.0000          26
iter: 270 19:06:33   -18.488464  -1.03  -4.91c   +0.0000          26
iter: 271 19:07:18   -18.488799c -0.72  -5.18c   +0.0000          21
iter: 272 19:08:04   -18.489192c -0.59  -4.98c   +0.0000          21
iter: 273 19:09:00   -18.490179c -0.96  -4.62c   +0.0000          26
iter: 274 19:09:50   -18.489964c -0.81  -5.65c   +0.0000          23
iter: 275 19:10:38   -18.489740c -0.58  -4.04c   +0.0000          22
iter: 276 19:11:30   -18.489686c -1.03  -5.39c   +0.0000          24
iter: 277 19:11:58   -18.489487c -1.03  -6.12c   +0.0000          13
iter: 278 19:12:50   -18.487919c -0.78  -5.27c   +0.0000          24
iter: 279 19:13:19   -18.487757c -0.66  -5.77c   +0.0000          13
iter: 280 19:14:04   -18.488775c -1.08  -5.02c   +0.0000          21
iter: 281 19:14:28   -18.488746c -1.12  -5.82c   +0.0000          11
iter: 282 19:15:02   -18.488669c -1.27  -5.46c   +0.0000          15
iter: 283 19:15:51   -18.488560c -1.30  -5.35c   +0.0000          23
iter: 284 19:16:18   -18.488264c -1.24  -5.50c   +0.0000          12
iter: 285 19:17:05   -18.488309c -1.44  -5.32c   +0.0000          22
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iter: 521 20:22:47   -18.487370c -5.45  -6.84c   +0.0000           1
iter: 522 20:22:50   -18.487370c -5.83  -7.20c   +0.0000           1
iter: 523 20:22:53   -18.487370c -5.87  -6.93c   +0.0000           1
iter: 524 20:22:55   -18.487370c -5.28  -7.39c   +0.0000           1
iter: 525 20:23:11   -18.487370c -5.42  -5.98c   +0.0000           7
iter: 526 20:23:22   -18.487370c -5.00  -6.51c   +0.0000           5
iter: 527 20:23:25   -18.487370c -5.24  -7.25c   +0.0000           1
iter: 528 20:23:37   -18.487371c -5.31  -6.44c   +0.0000           5
iter: 529 20:23:52   -18.487371c -5.47  -6.07c   +0.0000           7
iter: 530 20:24:08   -18.487371c -5.10  -5.82c   +0.0000           7
iter: 531 20:24:19   -18.487371c -5.36  -6.48c   +0.0000           5
iter: 532 20:24:31   -18.487371c -5.26  -5.71c   +0.0000           5
iter: 533 20:24:47   -18.487371c -5.42  -6.63c   +0.0000           7
iter: 534 20:24:58   -18.487371c -5.38  -6.57c   +0.0000           5
iter: 535 20:25:10   -18.487371c -5.47  -6.48c   +0.0000           5
iter: 536 20:25:13   -18.487371c -5.25  -7.28c   +0.0000           1
iter: 537 20:25:28   -18.487370c -5.34  -6.59c   +0.0000           7
iter: 538 20:25:31   -18.487370c -6.25c -7.27c   +0.0000           1

Occupied states converged after 2770 e/g evaluations
Unoccupied states are not converged.

Converged after 538 iterations.

Dipole moment: (-0.002300, 0.000417, 0.052650) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.550971)
   1 C  ( 0.000000,  0.000000,  0.043586)
   2 H  ( 0.000000,  0.000000, -0.066439)
   3 H  ( 0.000000,  0.000000, -0.066439)

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

Kinetic:        +15.798950
Potential:      -18.214205
External:        +0.000000
XC:             -16.444667
Entropy (-ST):   +0.000000
Local:           +0.372551
SIC:             +0.000000
--------------------------
Free energy:    -18.487370
Extrapolated:   -18.487370

Spin contamination: 1.061765 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.05348    1.00000    -34.06278    1.00000
    1    -20.98884    1.00000    -21.50764    1.00000
    2    -17.16491    1.00000    -18.48402    1.00000
    3    -16.77572    1.00000    -17.28665    1.00000
    4    -15.54753    1.00000    -15.91412    1.00000
    5    -10.83334    0.00000    -13.54585    1.00000
    6     -7.03023    0.00000     -6.95621    0.00000
    7     -2.15771    0.00000     -2.09491    0.00000
    8     -1.49024    1.00000     -1.14884    0.00000
    9     -1.21760    0.00000     -0.84152    0.00000
   10     -1.09834    0.00000      0.04927    0.00000
   11      9.31674    0.00000      5.83842    0.00000
   12     11.78683    0.00000      9.54291    0.00000
   13     13.37926    0.00000     10.81993    0.00000
   14    216.89366    0.00000     13.21273    0.00000
   15    246.00663    0.00000     50.83676    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.943     0.003   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:                                0.257     0.257   0.0% |
 Hartree integrate/restrict:                 0.030     0.030   0.0% |
 Poisson:                                    0.160     0.007   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.028     0.028   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.012     0.012   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.487     1.487   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11561.641     3.958   0.0% |
 Apply hamiltonian:                          0.227     0.227   0.0% |
 Density:                                    0.037     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.031     0.031   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               11551.460    66.409   0.6% |
  Get Search Direction:                    280.710   280.710   2.4% ||
  Inner loop:                            11186.396   207.890   1.8% ||
   Energy and gradients:                  1300.209    41.287   0.4% |
    Unitary gradients:                      54.916    54.916   0.5% |
    e/g grid calculations:                1204.006    40.656   0.4% |
     Apply hamiltonian:                   1163.350  1163.350  10.1% |---|
   Unitary matrix:                           3.371     3.371   0.0% |
   Update Kohn-Sham energy:               9674.926     0.231   0.0% |
    Density:                               213.896     0.129   0.0% |
     Atomic density matrices:               20.959    20.959   0.2% |
     Mix:                                  165.319   165.319   1.4% ||
     Multipole moments:                      0.686     0.686   0.0% |
     Pseudo density:                        26.803    26.695   0.2% |
      Symmetrize density:                    0.108     0.108   0.0% |
    Hamiltonian:                          9460.798    12.132   0.1% |
     Atomic:                                 1.457     1.432   0.0% |
      XC Correction:                         0.025     0.025   0.0% |
     Calculate atomic Hamiltonians:          1.712     1.712   0.0% |
     Communicate:                          625.298   625.298   5.4% |-|
     Hartree integrate/restrict:           157.770   157.770   1.4% ||
     New Kinetic Energy:                    87.649    87.649   0.8% |
     Poisson:                              836.141    29.040   0.3% |
      Communicate from 1D:                 171.007   171.007   1.5% ||
      Communicate from 2D:                 159.953   159.953   1.4% ||
      Communicate to 1D:                   137.537   137.537   1.2% |
      Communicate to 2D:                   184.023   184.023   1.6% ||
      FFT 1D:                               51.686    51.686   0.4% |
      FFT 2D:                              102.895   102.895   0.9% |
     XC 3D grid:                          7719.961  7719.961  66.7% |--------------------------|
     vbar:                                  18.679    18.679   0.2% |
  Orthonormalize:                           17.945     0.235   0.0% |
   calc_s_matrix:                            2.526     2.526   0.0% |
   inverse-cholesky:                         2.944     2.944   0.0% |
   projections:                              0.146     0.146   0.0% |
   rotate_psi_s:                            12.093    12.093   0.1% |
 Hamiltonian:                                1.805     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.029     0.029   0.0% |
  New Kinetic Energy:                        0.016     0.016   0.0% |
  Poisson:                                   0.159     0.006   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.031     0.031   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.019     0.019   0.0% |
  XC 3D grid:                                1.474     1.474   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.034     0.000   0.0% |
  Orthonormalize:                            0.034     0.001   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:                             0.023     0.023   0.0% |
 Subspace diag:                              4.118     0.006   0.0% |
  calc_h_matrix:                             3.706     0.126   0.0% |
   Apply hamiltonian:                        3.580     3.580   0.0% |
  diagonalize:                               0.034     0.034   0.0% |
  rotate_psi:                                0.373     0.373   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.601     4.601   0.0% |
-------------------------------------------------------------------
Total:                                             11568.228 100.0%

Memory usage: 779.71 MiB
Date: Tue Oct 17 20:25:35 2023
