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

User:   aes38@compute-28
Date:   Tue Oct 17 17:14:16 2023
Arch:   x86_64
Pid:    566648
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/sixthext/11
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: 133.08 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: 182.55 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 17:15:08   -18.482893  -1.07  -5.46c   -0.0000          10
iter:   2 17:15:36   -18.488441  -0.70  -4.65c   +0.0000          13
iter:   3 17:15:50   -18.488244c -0.71  -5.41c   -0.0000           6
iter:   4 17:16:10   -18.491220c -1.43  -5.40c   +0.0000           9
iter:   5 17:16:19   -18.491612c -1.23  -3.29    +0.0000           4
iter:   6 17:16:28   -18.492070c -1.65  -4.25c   +0.0000           4
iter:   7 17:16:44   -18.491983c -1.12  -4.87c   +0.0000           7
iter:   8 17:17:02   -18.492148c -1.39  -5.13c   +0.0000           8
iter:   9 17:17:15   -18.491806c -1.24  -5.11c   +0.0000           6
iter:  10 17:17:31   -18.491803c -1.55  -4.62c   +0.0000           7
iter:  11 17:17:49   -18.491246c -1.51  -5.57c   +0.0000           8
iter:  12 17:18:06   -18.490622c -0.96  -5.30c   +0.0000           8
iter:  13 17:18:31   -18.490492c -1.26  -5.45c   +0.0000          11
iter:  14 17:18:42   -18.490866c -1.35  -5.20c   +0.0000           5
iter:  15 17:19:00   -18.490405c -1.71  -5.73c   +0.0000           8
iter:  16 17:19:18   -18.489864c -1.74  -5.39c   +0.0000           8
iter:  17 17:19:37   -18.489276c -1.57  -4.22c   +0.0000           9
iter:  18 17:19:47   -18.489041c -1.49  -4.92c   +0.0000           4
iter:  19 17:20:05   -18.489433c -1.82  -5.51c   +0.0000           8
iter:  20 17:20:23   -18.489549c -1.74  -5.71c   +0.0000           8
iter:  21 17:20:32   -18.489308c -1.62  -5.36c   -0.0000           4
iter:  22 17:20:48   -18.488931c -1.62  -5.52c   -0.0000           7
iter:  23 17:21:03   -18.488741c -1.89  -5.50c   +0.0000           7
iter:  24 17:21:06   -18.488592c -1.96  -4.62c   +0.0000           1
iter:  25 17:21:15   -18.488561c -2.01  -4.69c   +0.0000           4
iter:  26 17:21:31   -18.488557c -2.06  -6.24c   +0.0000           7
iter:  27 17:21:40   -18.488546c -2.04  -5.36c   +0.0000           4
iter:  28 17:21:56   -18.488523c -1.93  -5.79c   -0.0000           7
iter:  29 17:22:03   -18.488484c -1.92  -5.31c   -0.0000           3
iter:  30 17:22:06   -18.488544c -2.37  -5.18c   +0.0000           1
iter:  31 17:22:09   -18.488553c -2.62  -5.02c   +0.0000           1
iter:  32 17:22:12   -18.488553c -2.57  -4.78c   +0.0000           1
iter:  33 17:22:25   -18.488525c -2.52  -5.69c   -0.0000           6
iter:  34 17:22:35   -18.488485c -2.66  -5.09c   -0.0000           4
iter:  35 17:23:03   -18.488404c -2.44  -5.74c   +0.0000          13
iter:  36 17:23:12   -18.488319c -2.26  -5.34c   -0.0000           4
iter:  37 17:23:15   -18.488347c -2.60  -5.02c   -0.0000           1
iter:  38 17:23:18   -18.488378c -2.72  -4.91c   -0.0000           1
iter:  39 17:23:21   -18.488378c -2.56  -4.85c   -0.0000           1
iter:  40 17:23:24   -18.488368c -2.42  -4.73c   -0.0000           1
iter:  41 17:23:27   -18.488391c -2.83  -5.30c   -0.0000           1
iter:  42 17:23:30   -18.488388c -3.00  -5.31c   -0.0000           1
iter:  43 17:23:39   -18.488358c -2.77  -5.19c   -0.0000           4
iter:  44 17:23:48   -18.488287c -2.41  -5.04c   -0.0000           4
iter:  45 17:24:00   -18.488271c -2.87  -5.05c   -0.0000           5
iter:  46 17:24:09   -18.488255c -2.85  -5.22c   -0.0000           4
iter:  47 17:24:14   -18.488255c -2.63  -5.55c   -0.0000           2
iter:  48 17:24:34   -18.488252c -2.68  -5.54c   -0.0000           9
iter:  49 17:24:50   -18.488201c -1.75  -5.21c   -0.0000           7
iter:  50 17:24:53   -18.488234c -2.12  -5.56c   -0.0000           1
iter:  51 17:25:07   -18.488270c -2.26  -5.90c   -0.0000           6
iter:  52 17:25:14   -18.488270c -2.47  -5.43c   -0.0000           3
iter:  53 17:25:25   -18.488257c -2.10  -5.34c   -0.0000           5
iter:  54 17:25:28   -18.488264c -2.35  -5.74c   -0.0000           1
iter:  55 17:25:31   -18.488289c -2.50  -5.21c   -0.0000           1
iter:  56 17:25:34   -18.488281c -2.74  -5.42c   -0.0000           1
iter:  57 17:25:43   -18.488252c -2.35  -5.29c   -0.0000           4
iter:  58 17:26:03   -18.488196c -2.02  -5.03c   -0.0000           9
iter:  59 17:26:23   -18.487685c -1.04  -5.51c   -0.0000           9
iter:  60 17:26:49   -18.477087  -0.06  -5.71c   -0.0000          12
iter:  61 17:27:16   -18.487559  -0.06  -5.43c   -0.0000          12
iter:  62 17:27:38   -18.486783  -0.52  -4.93c   -0.0000          10
iter:  63 17:27:58   -18.487331c -0.70  -4.18c   -0.0000           9
iter:  64 17:28:15   -18.487435c -0.52  -5.44c   -0.0000           8
iter:  65 17:28:33   -18.487851c -0.87  -5.23c   -0.0000           8
iter:  66 17:28:51   -18.488010c -0.04  -3.86    -0.0000           8
iter:  67 17:29:32   -18.487988c +1.77  -4.84c   -0.0000          19
iter:  68 17:30:07   -18.487991c -0.22  -4.28c   -0.0000          16
iter:  69 17:30:17   -18.487962c -0.45  -5.37c   -0.0000           4
iter:  70 17:30:35   -18.486936c -0.63  -5.02c   -0.0000           8
iter:  71 17:31:09   -18.406570  +0.99  -5.22c   -0.0000          16
iter:  72 17:31:42   -18.487753  -0.59  -4.95c   -0.0000          15
iter:  73 17:32:04   -18.487034  -0.52  -5.12c   -0.0000          10
iter:  74 17:32:16   -18.488150c -0.99  -5.46c   -0.0000           5
iter:  75 17:32:48   -18.488285c +0.50  -4.38c   -0.0000          15
iter:  76 17:33:06   -18.488497c -0.96  -5.08c   -0.0000           8
iter:  77 17:33:15   -18.488473c -1.42  -5.05c   -0.0000           4
iter:  78 17:33:42   -18.488498c -1.38  -4.86c   -0.0000          12
iter:  79 17:33:49   -18.488412c -1.35  -5.16c   -0.0000           3
iter:  80 17:33:58   -18.488418c -1.73  -5.15c   -0.0000           4
iter:  81 17:34:07   -18.488442c -1.64  -5.53c   -0.0000           4
iter:  82 17:34:10   -18.488395c -1.71  -5.52c   -0.0000           1
iter:  83 17:34:13   -18.488355c -1.92  -5.52c   -0.0000           1
iter:  84 17:34:25   -18.488392c -2.09  -5.14c   -0.0000           5
iter:  85 17:34:28   -18.488400c -2.21  -5.46c   -0.0000           1
iter:  86 17:34:30   -18.488405c -2.47  -5.53c   -0.0000           1
iter:  87 17:34:33   -18.488423c -2.78  -5.59c   -0.0000           1
iter:  88 17:34:36   -18.488410c -2.81  -5.32c   -0.0000           1
iter:  89 17:34:39   -18.488388c -2.63  -5.34c   -0.0000           1
iter:  90 17:34:42   -18.488344c -3.09  -5.30c   -0.0000           1
iter:  91 17:34:45   -18.488332c -3.36  -5.70c   -0.0000           1
iter:  92 17:34:48   -18.488331c -3.54  -5.58c   -0.0000           1
iter:  93 17:34:51   -18.488313c -3.53  -5.38c   -0.0000           1
iter:  94 17:34:54   -18.488296c -3.41  -5.16c   -0.0000           1
iter:  95 17:35:08   -18.488275c -3.18  -5.17c   -0.0000           6
iter:  96 17:35:34   -18.488204c -2.62  -4.82c   -0.0000          12
iter:  97 17:35:47   -18.488166c -2.21  -4.37c   -0.0000           6
iter:  98 17:35:55   -18.488256c -2.50  -5.14c   -0.0000           3
iter:  99 17:35:58   -18.488230c -2.54  -5.15c   -0.0000           1
iter: 100 17:36:00   -18.488234c -3.32  -6.01c   -0.0000           1
iter: 101 17:36:03   -18.488235c -3.34  -5.59c   -0.0000           1
iter: 102 17:36:06   -18.488223c -2.75  -5.17c   -0.0000           1
iter: 103 17:36:09   -18.488212c -2.69  -5.23c   -0.0000           1
iter: 104 17:36:23   -18.488158c -2.41  -3.94    -0.0000           6
iter: 105 17:36:26   -18.488204c -3.03  -5.26c   -0.0000           1
iter: 106 17:36:29   -18.488213c -3.49  -5.75c   -0.0000           1
iter: 107 17:36:31   -18.488209c -3.95  -5.53c   -0.0000           1
iter: 108 17:36:34   -18.488193c -3.51  -5.03c   -0.0000           1
iter: 109 17:36:48   -18.488186c -2.91  -4.18c   -0.0000           6
iter: 110 17:37:01   -18.488178c -3.38  -5.32c   -0.0000           6
iter: 111 17:37:17   -18.488164c -3.15  -5.77c   -0.0000           7
iter: 112 17:37:33   -18.488152c -3.08  -5.66c   -0.0000           7
iter: 113 17:37:53   -18.488117c -2.65  -5.09c   -0.0000           9
iter: 114 17:38:23   -18.488059c -2.25  -4.34c   -0.0000          14
iter: 115 17:38:39   -18.488055c -2.41  -5.23c   -0.0000           7
iter: 116 17:39:03   -18.488135c -2.20  -4.83c   -0.0000          11
iter: 117 17:39:19   -18.488238c -2.09  -5.55c   -0.0000           7
iter: 118 17:39:39   -18.488246c -2.31  -5.23c   -0.0000           9
iter: 119 17:40:12   -18.488142c -1.74  -4.94c   -0.0000          15
iter: 120 17:40:27   -18.488098c -1.89  -5.35c   -0.0000           7
iter: 121 17:40:52   -18.488003c -1.93  -5.57c   -0.0000          11
iter: 122 17:41:22   -18.487505c -1.41  -4.78c   -0.0000          14
iter: 123 17:41:55   -18.482917c -0.48  -4.95c   -0.0000          15
iter: 124 17:42:28   -18.486959c -1.06  -5.21c   -0.0000          15
iter: 125 17:42:56   -18.486992c -1.16  -5.00c   -0.0000          13
iter: 126 17:43:33   -18.475938  +0.10  -4.54c   -0.0000          17
iter: 127 17:44:10   -18.227683  +1.29  -4.56c   -0.0000          17
iter: 128 17:44:45   -18.412971  +0.78  -3.48    -0.0000          16
iter: 129 17:45:23   -18.359101  +0.95  -4.87c   -0.0000          17
iter: 130 17:46:02   -18.412882  +0.96  -4.70c   -0.0000          18
iter: 131 17:46:35   -18.398738  +1.02  -4.79c   -0.0000          15
iter: 132 17:47:12   -18.475696  +0.28  -5.10c   -0.0000          17
iter: 133 17:47:51   -18.487129  -0.31  -4.58c   -0.0000          18
iter: 134 17:48:26   -18.476805  +0.26  -4.82c   -0.0000          16
iter: 135 17:49:05   -18.202507  +1.44  -4.94c   -0.0000          18
iter: 136 17:49:44   -18.469276  +0.30  -4.57c   -0.0000          18
iter: 137 17:50:23   -18.246392  +1.35  -5.49c   -0.0000          18
iter: 138 17:51:03   -18.419375  +0.90  -3.57    -0.0000          18
iter: 139 17:51:42   -18.283521  +1.25  -4.73c   -0.0000          18
iter: 140 17:52:23   -18.423197  +0.87  -4.80c   -0.0000          19
iter: 141 17:53:02   -17.642803  +1.88  -4.85c   -0.0000          18
iter: 142 17:53:41   -16.092711  +2.26  -4.89c   -0.0000          18
iter: 143 17:54:23   -14.050197  +2.43  -5.41c   -0.0000          19
iter: 144 17:54:45   -11.480352  +2.61  -1.84    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 17:55:25   -13.305408  +1.94  -4.97c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 17:56:03   -17.928191  +1.60  -3.36    -0.0000           8
iter: 147 17:56:21   -18.470403  +1.30  -4.27c   -0.0000           8
iter: 148 17:56:38   -18.682199  +0.43  -4.92c   -0.0000           8
iter: 149 17:56:56   -18.696230  +0.49  -4.37c   -0.0000           8
iter: 150 17:57:14   -18.623984  +1.27  -4.82c   -0.0000           8
iter: 151 17:57:34   -18.710212  +0.62  -4.60c   -0.0000           9
iter: 152 17:57:52   -18.731750  +0.60  -4.32c   -0.0000           8
iter: 153 17:58:10   -18.696416  +0.94  -4.31c   -0.0000           8
iter: 154 17:58:28   -18.658695  +1.34  -4.46c   -0.0000           8
iter: 155 17:58:46   -18.712419  +1.01  -3.95    -0.0000           8
iter: 156 17:59:04   -18.722116  +1.12  -5.49c   -0.0000           8
iter: 157 17:59:21   -18.779124  +0.59  -4.67c   -0.0000           8
iter: 158 17:59:37   -18.794514  +0.43  -4.57c   -0.0000           7
iter: 159 17:59:49   -18.789310  +0.71  -4.35c   -0.0000           5
iter: 160 18:00:07   -18.738948  +1.21  -4.48c   -0.0000           8
iter: 161 18:00:20   -18.812131  +0.28  -4.31c   -0.0000           6
iter: 162 18:00:36   -18.819828  +0.02  -4.55c   -0.0000           7
iter: 163 18:00:52   -18.817964  +0.22  -4.08c   -0.0000           7
iter: 164 18:01:10   -18.785015  +1.03  -4.30c   -0.0000           8
iter: 165 18:01:30   -18.783919  +0.86  -4.39c   -0.0000           9
iter: 166 18:01:48   -18.833543  +0.08  -4.51c   -0.0000           8
iter: 167 18:02:03   -18.837061  +0.21  -4.15c   -0.0000           7
iter: 168 18:02:19   -18.842615  -0.11  -4.10c   -0.0000           7
iter: 169 18:02:35   -18.817979  +0.77  -4.41c   -0.0000           7
iter: 170 18:02:53   -18.832819  +0.46  -3.45    -0.0000           8
iter: 171 18:03:11   -18.848758  -0.79  -4.81c   -0.0000           8
iter: 172 18:03:27   -18.848032  -0.38  -4.71c   -0.0000           7
iter: 173 18:03:40   -18.849824c -1.13  -4.18c   -0.0000           6
iter: 174 18:03:56   -18.850071c -1.46  -4.42c   -0.0000           7
iter: 175 18:04:14   -18.847120c -0.18  -4.70c   -0.0000           8
iter: 176 18:04:29   -18.850499c -1.69  -4.78c   -0.0000           7
iter: 177 18:04:43   -18.850612c -2.01  -4.55c   -0.0000           6
iter: 178 18:04:55   -18.850561c -1.64  -3.84    -0.0000           5
iter: 179 18:05:09   -18.850084c -0.90  -4.52c   -0.0000           6
iter: 180 18:05:22   -18.850648c -1.79  -4.69c   -0.0000           6
iter: 181 18:05:34   -18.850756c -2.31  -3.72    -0.0000           5
iter: 182 18:05:43   -18.850784c -2.58  -5.16c   -0.0000           4
iter: 183 18:05:57   -18.850705c -1.72  -4.89c   -0.0000           6
iter: 184 18:06:08   -18.850800c -2.61  -3.97    -0.0000           5
iter: 185 18:06:20   -18.850815c -2.83  -4.17c   -0.0000           5
iter: 186 18:06:25   -18.850816c -2.59  -5.02c   -0.0000           2
iter: 187 18:06:36   -18.850792c -2.11  -4.53c   -0.0000           5
iter: 188 18:06:41   -18.850830c -3.15  -4.75c   -0.0000           2
iter: 189 18:06:53   -18.850833c -3.16  -4.12c   -0.0000           5
iter: 190 18:07:00   -18.850831c -2.94  -4.79c   -0.0000           3
iter: 191 18:07:13   -18.850816c -2.46  -4.77c   -0.0000           6
iter: 192 18:07:25   -18.850831c -2.99  -4.65c   -0.0000           5
iter: 193 18:07:34   -18.850834c -3.05  -5.15c   -0.0000           4
iter: 194 18:07:44   -18.850832c -2.99  -4.81c   -0.0000           4
iter: 195 18:07:53   -18.850798c -2.09  -4.91c   -0.0000           4
iter: 196 18:07:58   -18.850834c -2.91  -4.71c   -0.0000           2
iter: 197 18:08:09   -18.850834c -2.91  -4.19c   -0.0000           5
iter: 198 18:08:19   -18.850836c -2.80  -5.10c   -0.0000           4
iter: 199 18:08:28   -18.850826c -2.58  -4.74c   -0.0000           4
iter: 200 18:08:42   -18.850798c -2.16  -4.24c   -0.0000           6
iter: 201 18:08:53   -18.850819c -2.55  -3.88    -0.0000           5
iter: 202 18:09:07   -18.850834c -2.79  -4.50c   -0.0000           6
iter: 203 18:09:16   -18.850834c -2.69  -4.58c   -0.0000           4
iter: 204 18:09:26   -18.850783c -1.96  -4.28c   -0.0000           4
iter: 205 18:09:40   -18.850828c -2.62  -4.25c   -0.0000           6
iter: 206 18:09:51   -18.850849c -2.75  -3.79    -0.0000           5
iter: 207 18:10:03   -18.850857c -3.24  -4.39c   -0.0000           5
iter: 208 18:10:12   -18.850858c -3.51  -5.06c   -0.0000           4
iter: 209 18:10:22   -18.850855c -3.31  -4.75c   -0.0000           4
iter: 210 18:10:31   -18.850854c -3.07  -4.81c   -0.0000           4
iter: 211 18:10:40   -18.850859c -3.53  -4.90c   -0.0000           4
iter: 212 18:10:50   -18.850863c -3.81  -5.00c   -0.0000           4
iter: 213 18:10:59   -18.850863c -3.43  -4.82c   -0.0000           4
iter: 214 18:11:08   -18.850863c -3.79  -5.18c   -0.0000           4
iter: 215 18:11:18   -18.850863c -3.87  -5.17c   -0.0000           4
iter: 216 18:11:27   -18.850861c -3.86  -5.05c   -0.0000           4
iter: 217 18:11:30   -18.850862c -3.66  -4.71c   -0.0000           1
iter: 218 18:11:33   -18.850864c -3.98  -4.86c   -0.0000           1
iter: 219 18:11:36   -18.850865c -4.55  -5.31c   -0.0000           1
iter: 220 18:11:39   -18.850865c -4.50  -5.29c   -0.0000           1
iter: 221 18:11:44   -18.850864c -4.22  -4.75c   -0.0000           2
iter: 222 18:11:51   -18.850863c -4.20  -4.98c   -0.0000           3
iter: 223 18:11:58   -18.850864c -3.74  -5.12c   -0.0000           3
iter: 224 18:12:01   -18.850865c -4.93  -5.19c   -0.0000           1
iter: 225 18:12:04   -18.850865c -5.04  -5.12c   -0.0000           1
iter: 226 18:12:07   -18.850865c -4.75  -4.88c   -0.0000           1
iter: 227 18:12:12   -18.850865c -4.34  -4.74c   -0.0000           2
iter: 228 18:12:17   -18.850863c -3.72  -5.11c   -0.0000           2
iter: 229 18:12:24   -18.850865c -4.51  -5.16c   -0.0000           3
iter: 230 18:12:32   -18.850865c -5.33  -5.34c   -0.0000           3
iter: 231 18:12:34   -18.850865c -5.39  -5.31c   -0.0000           1
iter: 232 18:12:37   -18.850865c -5.24  -5.01c   -0.0000           1
iter: 233 18:12:42   -18.850865c -4.61  -4.90c   -0.0000           2
iter: 234 18:12:47   -18.850864c -3.99  -5.34c   -0.0000           2
iter: 235 18:12:53   -18.850865c -4.75  -5.19c   -0.0000           2
iter: 236 18:12:58   -18.850865c -5.48  -5.31c   -0.0000           2
iter: 237 18:13:01   -18.850865c -5.85  -5.42c   -0.0000           1
iter: 238 18:13:03   -18.850865c -5.52  -5.17c   -0.0000           1
iter: 239 18:13:08   -18.850865c -5.31  -4.98c   -0.0000           2
iter: 240 18:13:18   -18.850837c -2.41  -4.79c   -0.0000           4
iter: 241 18:13:27   -18.850865c -4.65  -4.81c   -0.0000           4
iter: 242 18:13:34   -18.850865c -5.18  -5.21c   -0.0000           3
iter: 243 18:13:37   -18.850865c -6.13c -5.66c   -0.0000           1

Occupied states converged after 474 e/g evaluations
Unoccupied states are not converged.

Converged after 243 iterations.

Dipole moment: (0.000104, -0.588570, -0.359325) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.533185)
   1 C  ( 0.000000,  0.000000,  0.029720)
   2 H  ( 0.000000,  0.000000, -0.064064)
   3 H  ( 0.000000,  0.000000, -0.063847)

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

Kinetic:        +17.434394
Potential:      -19.722082
External:        +0.000000
XC:             -16.928622
Entropy (-ST):   +0.000000
Local:           +0.365446
SIC:             +0.000000
--------------------------
Free energy:    -18.850865
Extrapolated:   -18.850865

Spin contamination: 0.994531 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.12957    1.00000    -33.08293    1.00000
    1    -20.09476    1.00000    -20.57147    1.00000
    2    -16.27759    1.00000    -17.50378    1.00000
    3    -15.85721    1.00000    -16.32867    1.00000
    4    -14.69763    1.00000    -15.02487    1.00000
    5     -9.96642    0.00000    -12.56476    1.00000
    6     -6.31220    0.00000     -6.15298    0.00000
    7     -1.74223    0.00000     -1.50189    0.00000
    8     -1.54617    1.00000     -0.62947    0.00000
    9      2.10613    0.00000     -0.35165    0.00000
   10      3.21116    0.00000      0.16278    0.00000
   11      6.84192    0.00000      6.75554    0.00000
   12      9.04739    0.00000     10.40346    0.00000
   13     10.95382    0.00000     11.58556    0.00000
   14     12.41456    0.00000     14.15370    0.00000
   15     14.62858    0.00000     63.11901    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:                                 1.945     0.003   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:                                0.264     0.264   0.0% |
 Hartree integrate/restrict:                 0.030     0.030   0.0% |
 Poisson:                                    0.161     0.009   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.481     1.481   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3558.364     1.495   0.0% |
 Apply hamiltonian:                          0.231     0.231   0.0% |
 Density:                                    0.042     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.037     0.037   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:                3554.187    29.826   0.8% |
  Get Search Direction:                    129.107   129.107   3.6% ||
  Inner loop:                             3387.118    68.301   1.9% ||
   Energy and gradients:                   393.115    12.575   0.4% |
    Unitary gradients:                      16.573    16.573   0.5% |
    e/g grid calculations:                 363.967    12.493   0.4% |
     Apply hamiltonian:                    351.474   351.474   9.9% |---|
   Unitary matrix:                           0.995     0.995   0.0% |
   Update Kohn-Sham energy:               2924.706     0.078   0.0% |
    Density:                                64.519     0.040   0.0% |
     Atomic density matrices:                6.655     6.655   0.2% |
     Mix:                                   49.692    49.692   1.4% ||
     Multipole moments:                      0.221     0.221   0.0% |
     Pseudo density:                         7.911     7.876   0.2% |
      Symmetrize density:                    0.035     0.035   0.0% |
    Hamiltonian:                          2860.108     3.652   0.1% |
     Atomic:                                 0.429     0.422   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.538     0.538   0.0% |
     Communicate:                          189.354   189.354   5.3% |-|
     Hartree integrate/restrict:            48.408    48.408   1.4% ||
     New Kinetic Energy:                    26.382    26.382   0.7% |
     Poisson:                              253.274     8.714   0.2% |
      Communicate from 1D:                  52.043    52.043   1.5% ||
      Communicate from 2D:                  48.493    48.493   1.4% ||
      Communicate to 1D:                    41.848    41.848   1.2% |
      Communicate to 2D:                    56.478    56.478   1.6% ||
      FFT 1D:                               15.475    15.475   0.4% |
      FFT 2D:                               30.222    30.222   0.8% |
     XC 3D grid:                          2332.319  2332.319  65.4% |-------------------------|
     vbar:                                   5.752     5.752   0.2% |
  Orthonormalize:                            8.136     0.109   0.0% |
   calc_s_matrix:                            1.126     1.126   0.0% |
   inverse-cholesky:                         1.374     1.374   0.0% |
   projections:                              0.070     0.070   0.0% |
   rotate_psi_s:                             5.456     5.456   0.2% |
 Hamiltonian:                                1.855     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:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.158     0.006   0.0% |
   Communicate from 1D:                      0.032     0.032   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:                                1.522     1.522   0.0% |
  vbar:                                      0.004     0.004   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:                             0.024     0.024   0.0% |
 Subspace diag:                              0.520     0.001   0.0% |
  calc_h_matrix:                             0.466     0.016   0.0% |
   Apply hamiltonian:                        0.450     0.450   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.047     0.047   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.311     4.311   0.1% |
-------------------------------------------------------------------
Total:                                              3564.663 100.0%

Memory usage: 513.36 MiB
Date: Tue Oct 17 18:13:41 2023
