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

User:   aes38@compute-13
Date:   Mon Oct  2 15:28:58 2023
Arch:   x86_64
Pid:    1508419
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.00 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: 235.71 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 15:29:42   -16.661033  +0.41  -4.43c   +0.0000           7
iter:   2 15:30:02   -17.631810  +1.13  -4.64c   +0.0000           9
iter:   3 15:30:23   -16.669008  +2.49  -5.09c   +0.0000           9
iter:   4 15:30:43   -17.772293  +1.93  -4.98c   -0.0000           9
iter:   5 15:31:04   -17.906496  +2.07  -4.64c   -0.0000           9
iter:   6 15:31:26   -18.381442  +1.64  -4.15c   -0.0000          10
iter:   7 15:31:53   -18.445292  +1.52  -3.91    -0.0000          12
iter:   8 15:32:38   -18.566631  +1.29  -4.46c   -0.0000          20
iter:   9 15:33:05   -18.660094  +1.05  -4.06c   -0.0000          12
iter:  10 15:33:25   -18.624777  +1.40  -4.46c   -0.0000           9
iter:  11 15:33:48   -18.703248  +1.09  -4.57c   +0.0000          10
iter:  12 15:37:15   -18.684669  +1.17  -2.74    +0.0000          94
iter:  13 15:37:33   -18.734842  +0.87  -4.28c   +0.0000           8
iter:  14 15:41:15   -18.761066  +0.57  -1.71    +0.0000         101
iter:  15 15:41:56   -18.768449  +0.46  -5.02c   -0.0000          10
iter:  16 15:42:11   -18.782238  -0.06  -3.95    -0.0000           7
iter:  17 15:42:34   -18.782609  +0.12  -4.02c   -0.0000          10
iter:  18 15:42:50   -18.790281  -0.55  -3.74    -0.0000           7
iter:  19 15:43:11   -18.790800  -0.50  -4.47c   -0.0000           9
iter:  20 15:43:24   -18.792165c -0.47  -4.71c   -0.0000           6
iter:  21 15:43:43   -18.768440  +0.82  -4.45c   -0.0000           8
iter:  22 15:44:01   -18.761743  +0.94  -3.74    -0.0000           8
iter:  23 15:44:20   -18.799009  -0.24  -4.86c   -0.0000           8
iter:  24 15:44:36   -18.802397  -1.55  -4.64c   -0.0000           7
iter:  25 15:44:49   -18.801662c -0.50  -3.73    -0.0000           6
iter:  26 15:45:08   -18.798549c +0.13  -4.85c   -0.0000           8
iter:  27 15:45:24   -18.801633c -0.52  -3.65    -0.0000           7
iter:  28 15:45:40   -18.803474c -1.04  -2.18    -0.0000           7
iter:  29 15:45:56   -18.802854c -0.58  -4.82c   -0.0000           7
iter:  30 15:46:12   -18.803792c -1.21  -3.64    -0.0000           7
iter:  31 15:46:26   -18.803738c -0.99  -3.19    -0.0000           6
iter:  32 15:46:42   -18.804114c -1.41  -4.33c   -0.0000           7
iter:  33 15:46:56   -18.803549c -0.76  -3.41    -0.0000           6
iter:  34 15:47:09   -18.804000c -1.25  -3.77    -0.0000           6
iter:  35 15:47:25   -18.804086c -1.17  -3.46    -0.0000           7
iter:  36 15:47:39   -18.804041c -1.17  -4.45c   -0.0000           6
iter:  37 15:47:53   -18.804288c -1.81  -4.74c   -0.0000           6
iter:  38 15:48:00   -18.804389c -2.34  -4.76c   -0.0000           3
iter:  39 15:48:14   -18.804384c -1.93  -3.98    -0.0000           6
iter:  40 15:48:32   -18.804260c -1.18  -4.71c   -0.0000           8
iter:  41 15:48:49   -18.804427c -2.31  -4.93c   -0.0000           7
iter:  42 15:48:52   -18.804441c -2.46  -4.75c   -0.0000           1
iter:  43 15:49:06   -18.804372c -1.77  -3.56    -0.0000           6
iter:  44 15:49:20   -18.804460c -2.68  -4.29c   -0.0000           6
iter:  45 15:49:40   -18.804450c -2.05  -3.77    -0.0000           9
iter:  46 15:49:51   -18.804460c -2.60  -2.52    -0.0000           5
iter:  47 15:50:05   -18.804462c -3.12  -4.00c   -0.0000           6
iter:  48 15:50:08   -18.804463c -3.25  -4.80c   -0.0000           1
iter:  49 15:50:27   -18.804446c -2.38  -4.23c   -0.0000           8
iter:  50 15:50:40   -18.804450c -2.60  -4.30c   -0.0000           6
iter:  51 15:50:54   -18.804461c -2.79  -2.86    -0.0000           6
iter:  52 15:51:08   -18.804467c -2.81  -4.05c   -0.0000           6
iter:  53 15:51:22   -18.804463c -2.38  -2.63    -0.0000           6
iter:  54 15:51:36   -18.804454c -2.49  -3.73    -0.0000           6
iter:  55 15:51:39   -18.804473c -3.07  -4.77c   -0.0000           1
iter:  56 15:51:44   -18.804470c -2.98  -5.10c   -0.0000           2
iter:  57 15:51:49   -18.804472c -3.18  -4.67c   -0.0000           2
iter:  58 15:51:56   -18.804468c -2.95  -4.65c   -0.0000           3
iter:  59 15:52:10   -18.804457c -2.47  -3.12    -0.0000           6
iter:  60 15:52:24   -18.804460c -2.28  -4.20c   -0.0000           6
iter:  61 15:52:36   -18.804427c -1.87  -3.06    -0.0000           5
iter:  62 15:52:47   -18.804193c -1.38  -4.06c   -0.0000           5
iter:  63 15:53:03   -18.804226c -1.45  -3.40    -0.0000           7
iter:  64 15:53:26   -18.802724c -0.65  -3.60    -0.0000          10
iter:  65 15:53:47   -18.801287c -0.36  -3.52    -0.0000           9
iter:  66 15:54:10   -18.756563  +0.75  -4.50c   -0.0000          10
iter:  67 15:54:26   -18.770935  +0.62  -4.36c   -0.0000           7
iter:  68 15:54:48   -18.686531  +1.21  -4.66c   -0.0000          10
iter:  69 15:55:07   -18.236521  +2.05  -3.91    -0.0000           8
iter:  70 15:55:29   -18.791099  +0.34  -4.50c   -0.0000          10
iter:  71 15:55:50   -18.797855  +0.06  -3.36    -0.0000           9
iter:  72 15:56:06   -18.803010  -0.65  -3.83    -0.0000           7
iter:  73 15:56:22   -18.804371  -1.09  -3.89    -0.0000           7
iter:  74 15:56:36   -18.804525c -1.01  -3.84    -0.0000           6
iter:  75 15:56:54   -18.802984c -0.61  -4.19c   -0.0000           8
iter:  76 15:57:10   -18.804367c -1.07  -3.85    -0.0000           7
iter:  77 15:57:28   -18.801625c -0.26  -3.79    -0.0000           8
iter:  78 15:57:48   -18.633094  +1.36  -4.05c   -0.0000           9
iter:  79 15:58:09   -18.264684  +1.77  -4.59c   -0.0000           9
iter:  80 15:58:27   -18.630391  +1.37  -3.93    -0.0000           8
iter:  81 15:58:48   -18.800356  -0.13  -3.75    -0.0000           9
iter:  82 15:59:08   -18.632602  +1.36  -4.14c   -0.0000           9
iter:  83 15:59:28   -18.264535  +1.77  -4.52c   -0.0000           9
iter:  84 15:59:47   -18.628923  +1.37  -3.95    -0.0000           8
iter:  85 16:00:07   -18.798674  -0.01  -3.56    -0.0000           9
iter:  86 16:00:27   -18.631861  +1.36  -4.24c   -0.0000           9
iter:  87 16:00:48   -18.274417  +1.77  -4.40c   -0.0000           9
iter:  88 16:01:06   -18.622930  +1.39  -3.87    -0.0000           8
iter:  89 16:01:29   -18.793915  +0.23  -4.23c   -0.0000          10
iter:  90 16:01:49   -18.627322  +1.38  -4.14c   -0.0000           9
iter:  91 16:02:10   -18.289568  +1.75  -4.18c   -0.0000           9
iter:  92 16:02:28   -18.612950  +1.41  -3.72    -0.0000           8
iter:  93 16:02:48   -18.784327  +0.49  -4.08c   -0.0000           9
iter:  94 16:03:09   -18.619624  +1.40  -3.68    -0.0000           9
iter:  95 16:03:29   -18.313829  +1.74  -3.85    -0.0000           9
iter:  96 16:03:48   -18.415658  +1.59  -4.53c   -0.0000           8
iter:  97 16:04:11   -16.968441  +2.41  -4.68c   -0.0000          10
iter:  98 16:04:33   -15.350561  +2.38  -4.46c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 16:05:43   -18.223884  +1.60  -5.63c   -0.0000          23
iter: 100 16:06:14   -18.662123  +0.89  -5.22c   -0.0000          14
iter: 101 16:06:45   -18.783703  +0.10  -4.45c   -0.0000          14
iter: 102 16:10:27   -18.776193  +0.20  -1.85    -0.0000         101
iter: 103 16:11:11   -18.660706  +1.26  -3.17    -0.0000          20
iter: 104 16:11:43   -18.800866  +0.65  -5.02c   -0.0000          14
iter: 105 16:15:25   -18.853667  -0.64  -1.77    -0.0000         101
iter: 106 16:16:02   -18.692341  +1.00  -4.78c   -0.0000          17
iter: 107 16:16:31   -18.795720  +0.26  -3.56    -0.0000          13
iter: 108 16:17:03   -18.819914  -0.14  -4.60c   -0.0000          14
iter: 109 16:17:36   -18.826375  -1.72  -4.81c   -0.0000          15
iter: 110 16:18:05   -18.826461  -0.83  -5.16c   -0.0000          13
iter: 111 16:18:35   -18.828182c -0.91  -4.99c   -0.0000          13
iter: 112 16:19:06   -18.771306  +0.74  -4.06c   -0.0000          14
iter: 113 16:19:38   -18.827820  -0.51  -4.72c   -0.0000          14
iter: 114 16:20:02   -18.831566  -1.95  -4.96c   -0.0000          11
iter: 115 16:20:31   -18.829186c -0.53  -5.30c   -0.0000          13
iter: 116 16:20:59   -18.828076c -0.37  -4.94c   -0.0000          12
iter: 117 16:21:30   -18.803320  +0.37  -5.06c   -0.0000          14
iter: 118 16:21:57   -18.829943  -0.54  -4.75c   -0.0000          12
iter: 119 16:22:22   -18.833894  -0.93  -4.87c   -0.0000          11
iter: 120 16:22:40   -18.832604c -0.58  -5.36c   -0.0000           8
iter: 121 16:23:09   -18.829075c -0.23  -4.66c   -0.0000          13
iter: 122 16:23:41   -18.822329  +0.05  -5.33c   -0.0000          14
iter: 123 16:24:10   -18.837061  -1.10  -5.16c   -0.0000          13
iter: 124 16:24:35   -18.836713  -0.74  -5.05c   -0.0000          11
iter: 125 16:25:06   -18.830915  -0.22  -4.43c   -0.0000          14
iter: 126 16:25:33   -18.823790  +0.06  -4.67c   -0.0000          12
iter: 127 16:26:04   -18.835999  -0.54  -4.82c   -0.0000          14
iter: 128 16:26:31   -18.839421  -0.58  -5.76c   -0.0000          12
iter: 129 16:27:07   -18.840347c -0.70  -4.79c   -0.0000          16
iter: 130 16:27:36   -18.829754  -0.00  -2.75    +0.0000          13
iter: 131 16:28:05   -18.844431  -1.01  -4.97c   +0.0000          13
iter: 132 16:28:34   -18.845928  -1.06  -4.79c   +0.0000          13
iter: 133 16:29:06   -18.845456c -0.89  -4.67c   +0.0000          14
iter: 134 16:29:35   -18.832386  -0.05  -4.56c   +0.0000          13
iter: 135 16:30:04   -18.847057  -1.00  -5.06c   +0.0000          13
iter: 136 16:30:31   -18.848661  -1.34  -4.34c   +0.0000          12
iter: 137 16:30:56   -18.848988c -1.44  -4.83c   +0.0000          11
iter: 138 16:31:23   -18.845251c -0.63  -4.33c   +0.0000          12
iter: 139 16:31:52   -18.849443c -1.51  -4.54c   +0.0000          13
iter: 140 16:32:17   -18.850002c -1.98  -5.53c   +0.0000          11
iter: 141 16:32:33   -18.850085c -1.99  -4.87c   +0.0000           7
iter: 142 16:32:59   -18.849378c -1.25  -5.47c   +0.0000          12
iter: 143 16:33:24   -18.850379c -2.08  -5.20c   +0.0000          11
iter: 144 16:33:52   -18.850518c -2.42  -4.29c   +0.0000          12
iter: 145 16:34:17   -18.850516c -2.25  -5.18c   +0.0000          11
iter: 146 16:34:35   -18.850202c -1.64  -4.92c   +0.0000           8
iter: 147 16:35:00   -18.850617c -2.46  -4.89c   +0.0000          11
iter: 148 16:35:18   -18.850693c -2.71  -4.37c   +0.0000           8
iter: 149 16:35:43   -18.850696c -2.66  -5.27c   +0.0000          11
iter: 150 16:36:08   -18.850575c -2.05  -5.26c   +0.0000          11
iter: 151 16:36:30   -18.850739c -2.89  -5.14c   +0.0000          10
iter: 152 16:36:51   -18.850759c -3.07  -4.53c   +0.0000           9
iter: 153 16:37:02   -18.850767c -3.01  -5.02c   +0.0000           5
iter: 154 16:37:16   -18.850679c -2.26  -5.15c   +0.0000           6
iter: 155 16:37:28   -18.850780c -3.34  -5.14c   +0.0000           5
iter: 156 16:37:46   -18.850790c -3.43  -4.46c   +0.0000           8
iter: 157 16:37:58   -18.850787c -3.23  -4.90c   +0.0000           5
iter: 158 16:38:18   -18.850745c -2.56  -6.06c   +0.0000           9
iter: 159 16:38:41   -18.850792c -3.36  -5.22c   +0.0000          10
iter: 160 16:39:04   -18.850799c -3.41  -5.13c   +0.0000          10
iter: 161 16:39:15   -18.850794c -3.17  -4.77c   +0.0000           5
iter: 162 16:39:40   -18.850761c -2.67  -4.91c   +0.0000          11
iter: 163 16:40:09   -18.850783c -2.96  -4.64c   +0.0000          13
iter: 164 16:40:34   -18.850805c -3.24  -4.95c   +0.0000          11
iter: 165 16:40:48   -18.850801c -3.18  -4.98c   +0.0000           6
iter: 166 16:41:04   -18.850722c -2.32  -5.35c   +0.0000           7
iter: 167 16:41:27   -18.850807c -2.98  -4.56c   +0.0000          10
iter: 168 16:41:41   -18.850829c -3.25  -5.09c   +0.0000           6
iter: 169 16:41:54   -18.850831c -3.24  -4.95c   +0.0000           6
iter: 170 16:42:08   -18.850807c -2.72  -4.93c   +0.0000           6
iter: 171 16:42:20   -18.850844c -3.42  -4.92c   +0.0000           5
iter: 172 16:42:32   -18.850852c -3.79  -5.23c   +0.0000           5
iter: 173 16:42:43   -18.850853c -3.91  -5.03c   +0.0000           5
iter: 174 16:42:55   -18.850845c -3.22  -4.98c   +0.0000           5
iter: 175 16:43:05   -18.850856c -3.95  -4.00    +0.0000           4
iter: 176 16:43:14   -18.850858c -4.15  -3.86    +0.0000           4
iter: 177 16:43:24   -18.850858c -4.13  -4.52c   +0.0000           4
iter: 178 16:43:33   -18.850855c -3.64  -4.58c   +0.0000           4
iter: 179 16:43:36   -18.850860c -4.46  -4.98c   +0.0000           1
iter: 180 16:43:40   -18.850861c -4.76  -5.19c   +0.0000           1
iter: 181 16:43:49   -18.850861c -4.78  -4.48c   +0.0000           4
iter: 182 16:44:01   -18.850860c -4.35  -5.20c   +0.0000           5
iter: 183 16:44:13   -18.850861c -4.75  -5.16c   +0.0000           5
iter: 184 16:44:22   -18.850861c -4.76  -4.64c   +0.0000           4
iter: 185 16:44:36   -18.850859c -4.24  -5.12c   +0.0000           6
iter: 186 16:44:46   -18.850859c -3.91  -4.95c   +0.0000           4
iter: 187 16:44:57   -18.850861c -4.44  -5.20c   +0.0000           5
iter: 188 16:45:07   -18.850862c -5.09  -4.97c   +0.0000           4
iter: 189 16:45:18   -18.850860c -4.15  -5.08c   +0.0000           5
iter: 190 16:45:28   -18.850860c -4.25  -4.22c   +0.0000           4
iter: 191 16:45:55   -18.850790c -2.82  -3.53    +0.0000          12
iter: 192 16:46:11   -18.850861c -4.23  -4.96c   +0.0000           7
iter: 193 16:46:23   -18.850861c -4.25  -5.03c   +0.0000           5
iter: 194 16:46:32   -18.850863c -5.29  -4.48c   +0.0000           4
iter: 195 16:46:46   -18.850859c -3.93  -5.33c   +0.0000           6
iter: 196 16:46:56   -18.850861c -4.22  -4.57c   +0.0000           4
iter: 197 16:47:12   -18.850821c -3.01  -4.76c   +0.0000           7
iter: 198 16:47:28   -18.850862c -4.20  -4.40c   +0.0000           7
iter: 199 16:47:37   -18.850863c -4.69  -3.46    +0.0000           4
iter: 200 16:47:49   -18.850862c -4.41  -5.04c   +0.0000           5
iter: 201 16:48:01   -18.850861c -4.64  -5.23c   +0.0000           5
iter: 202 16:48:14   -18.850857c -3.97  -5.18c   +0.0000           6
iter: 203 16:48:24   -18.850860c -4.40  -3.51    +0.0000           4
iter: 204 16:48:51   -18.839079  -0.47  -5.03c   +0.0000          12
iter: 205 16:49:16   -18.850861  -4.03  -4.24c   +0.0000          11
iter: 206 16:49:30   -18.850863  -4.99  -5.26c   -0.0000           6
iter: 207 16:49:40   -18.850863c -5.62  -4.45c   +0.0000           4
iter: 208 16:49:56   -18.850832c -3.00  -5.14c   +0.0000           7
iter: 209 16:50:12   -18.850862c -4.42  -5.19c   +0.0000           7
iter: 210 16:50:23   -18.850863c -5.45  -4.93c   +0.0000           5
iter: 211 16:50:33   -18.850863c -5.83  -4.41c   +0.0000           4
iter: 212 16:50:47   -18.850854c -3.62  -5.47c   +0.0000           6
iter: 213 16:51:03   -18.850857c -3.97  -5.21c   +0.0000           7
iter: 214 16:51:17   -18.850863c -4.93  -5.23c   +0.0000           6
iter: 215 16:51:26   -18.850863c -5.39  -4.12c   +0.0000           4
iter: 216 16:51:53   -18.850824c -3.00  -4.59c   +0.0000          12
iter: 217 16:52:09   -18.850855c -3.89  -4.87c   +0.0000           7
iter: 218 16:52:23   -18.850864c -4.50  -5.06c   +0.0000           6
iter: 219 16:52:35   -18.850863c -5.39  -4.93c   +0.0000           5
iter: 220 16:52:47   -18.850862c -5.03  -4.87c   +0.0000           5
iter: 221 16:53:00   -18.850858c -4.31  -5.08c   +0.0000           6
iter: 222 16:53:12   -18.850862c -4.79  -5.08c   +0.0000           5
iter: 223 16:53:24   -18.850864c -5.42  -4.94c   +0.0000           5
iter: 224 16:53:33   -18.850864c -5.82  -4.74c   -0.0000           4
iter: 225 16:53:48   -18.850860c -3.67  -5.13c   -0.0000           6
iter: 226 16:54:02   -18.850862c -4.50  -5.07c   -0.0000           6
iter: 227 16:54:14   -18.850863c -5.63  -4.93c   -0.0000           5
iter: 228 16:54:23   -18.850863c -6.08c -5.15c   -0.0000           4

Occupied states converged after 1321 e/g evaluations
Unoccupied states are not converged.

Converged after 228 iterations.

Dipole moment: (-0.000020, -0.589471, -0.358471) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.533196)
   1 C  ( 0.000000,  0.000000,  0.029757)
   2 H  ( 0.000000,  0.000000, -0.064066)
   3 H  ( 0.000000,  0.000000, -0.063849)

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

Kinetic:        +17.435079
Potential:      -19.722135
External:        +0.000000
XC:             -16.929263
Entropy (-ST):   +0.000000
Local:           +0.365455
SIC:             +0.000000
--------------------------
Free energy:    -18.850863
Extrapolated:   -18.850863

Spin contamination: 0.994531 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.12964    1.00000    -33.08302    1.00000
    1    -20.09479    1.00000    -20.57150    1.00000
    2    -16.27757    1.00000    -17.50373    1.00000
    3    -15.85733    1.00000    -16.32881    1.00000
    4    -14.69773    1.00000    -15.02502    1.00000
    5     -9.94035    0.00000    -12.56476    1.00000
    6     -6.31054    0.00000     -6.35345    0.00000
    7     -1.81841    0.00000     -1.48687    0.00000
    8     -1.54607    1.00000      1.22351    0.00000
    9      5.28048    0.00000      2.25012    0.00000
   10      6.77809    0.00000      6.17978    0.00000
   11      7.17938    0.00000      7.11391    0.00000
   12      9.48793    0.00000      8.07049    0.00000
   13     10.96536    0.00000     10.51228    0.00000
   14     12.68237    0.00000     11.88413    0.00000
   15     14.58848    0.00000     14.08271    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.944     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:                                0.265     0.265   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.184     0.008   0.0% |
  Communicate from 1D:                       0.034     0.034   0.0% |
  Communicate from 2D:                       0.058     0.058   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.456     1.456   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5121.664     1.453   0.0% |
 Apply hamiltonian:                          0.234     0.234   0.0% |
 Density:                                    0.040     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.033     0.033   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5117.511    28.572   0.6% |
  Get Search Direction:                    123.628   123.628   2.4% ||
  Inner loop:                             4957.516    92.351   1.8% ||
   Energy and gradients:                   565.676    18.333   0.4% |
    Unitary gradients:                      24.282    24.282   0.5% |
    e/g grid calculations:                 523.061    17.920   0.3% |
     Apply hamiltonian:                    505.140   505.140   9.8% |---|
   Unitary matrix:                           1.353     1.353   0.0% |
   Update Kohn-Sham energy:               4298.136     0.098   0.0% |
    Density:                                93.435     0.057   0.0% |
     Atomic density matrices:                8.272     8.272   0.2% |
     Mix:                                   72.812    72.812   1.4% ||
     Multipole moments:                      0.349     0.349   0.0% |
     Pseudo density:                        11.945    11.889   0.2% |
      Symmetrize density:                    0.056     0.056   0.0% |
    Hamiltonian:                          4204.604     5.358   0.1% |
     Atomic:                                 0.607     0.597   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          0.760     0.760   0.0% |
     Communicate:                          280.952   280.952   5.5% |-|
     Hartree integrate/restrict:            73.738    73.738   1.4% ||
     New Kinetic Energy:                    38.457    38.457   0.7% |
     Poisson:                              428.924    12.281   0.2% |
      Communicate from 1D:                 101.650   101.650   2.0% ||
      Communicate from 2D:                 113.970   113.970   2.2% ||
      Communicate to 1D:                    60.607    60.607   1.2% |
      Communicate to 2D:                    85.405    85.405   1.7% ||
      FFT 1D:                               22.589    22.589   0.4% |
      FFT 2D:                               32.421    32.421   0.6% |
     XC 3D grid:                          3367.347  3367.347  65.7% |-------------------------|
     vbar:                                   8.461     8.461   0.2% |
  Orthonormalize:                            7.795     0.099   0.0% |
   calc_s_matrix:                            1.091     1.091   0.0% |
   inverse-cholesky:                         1.316     1.316   0.0% |
   projections:                              0.060     0.060   0.0% |
   rotate_psi_s:                             5.229     5.229   0.1% |
 Hamiltonian:                                1.870     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:                               0.122     0.122   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.018     0.018   0.0% |
  Poisson:                                   0.209     0.005   0.0% |
   Communicate from 1D:                      0.062     0.062   0.0% |
   Communicate from 2D:                      0.057     0.057   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.482     1.482   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.035     0.000   0.0% |
  Orthonormalize:                            0.035     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              0.520     0.001   0.0% |
  calc_h_matrix:                             0.466     0.017   0.0% |
   Apply hamiltonian:                        0.450     0.450   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.048     0.048   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.341     5.341   0.1% |
-------------------------------------------------------------------
Total:                                              5128.993 100.0%

Memory usage: 591.16 MiB
Date: Mon Oct  2 16:54:27 2023
