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

User:   aes38@compute-27
Date:   Sat Oct 21 22:53:57 2023
Arch:   x86_64
Pid:    297300
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pw/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
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: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 318587 (reduced to 159294)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*147*147 grid
  Fine grid: 270*294*294 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 270*294*294 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1198.29 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 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: all

... initialized

Input parameters:
  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: 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.)

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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1198.29 MiB
  Calculator: 105.51 MiB
    Density: 33.87 MiB
      Arrays: 16.45 MiB
      Localized functions: 17.42 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.69 MiB
      Arrays: 12.22 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.47 MiB
    Wavefunctions: 58.95 MiB
      Arrays psit_nG: 1.62 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.56 MiB
      PW-descriptor: 56.51 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   135     0.1481
  2. axis:    no     0.000000   21.897986    0.000000   147     0.1490
  3. axis:    no     0.000000    0.000000   21.799255   147     0.1483

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1485

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:57:33   -12.807594  -0.05  -4.74c   +0.0000          16
iter:   2 22:59:19   -13.033642  -0.44  -5.21c   -0.0000          17
iter:   3 23:00:58   -13.061750  -0.07  -3.71    +0.0000          16
iter:   4 23:02:30   -13.045998  +0.15  -3.67    -0.0000          15
iter:   5 23:04:16   -13.164350  +0.04  -4.10c   -0.0000          17
iter:   6 23:06:25   -13.340409  -0.31  -4.38c   +0.0000          21
iter:   7 23:08:10   -13.472573  -0.72  -4.02c   +0.0000          17
iter:   8 23:10:27   -13.541448  -0.54  -4.10c   +0.0000          22
iter:   9 23:11:29   -13.552024  +0.08  -1.85    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 23:12:50   -13.383816  -0.59  -4.36c   +0.0000           7
iter:  11 23:14:04   -13.546089  -1.02  -4.96c   +0.0000          12
iter:  12 23:15:06   -13.613281  -1.37  -4.59c   +0.0000          10
iter:  13 23:16:01   -13.679706  -1.55  -4.30c   +0.0000           9
iter:  14 23:17:03   -13.757182  -1.51  -4.17c   +0.0000          10
iter:  15 23:18:24   -13.821895  -1.18  -4.59c   +0.0000          13
iter:  16 23:19:56   -13.871623  -1.00  -3.24    +0.0000          15
iter:  17 23:30:21   -13.924322  -0.99  -1.92    +0.0000         101
iter:  18 23:33:09   -14.019740  -1.26  -3.73    -0.0000          18
iter:  19 23:34:10   -14.107279  -0.71  -1.87    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  20 23:35:50   -13.927292  -1.54  -4.13c   +0.0000           8
iter:  21 23:36:33   -13.968182  -1.32  -3.83    +0.0000           7
iter:  22 23:37:17   -13.958186  -0.77  -3.33    +0.0000           7
iter:  23 23:38:00   -13.990563  -1.70  -3.64    +0.0000           7
iter:  24 23:38:50   -13.997445  -2.13  -4.18c   +0.0000           8
iter:  25 23:40:28   -13.998741  -1.39  -3.51    +0.0000          16
iter:  26 23:41:43   -14.000966c -1.77  -3.92    +0.0000          12
iter:  27 23:42:08   -14.004934  -2.28  -4.19c   +0.0000           4
iter:  28 23:43:03   -14.007559  -1.89  -4.16c   +0.0000           9
iter:  29 23:44:11   -14.010148c -1.71  -2.82    +0.0000          11
iter:  30 23:45:13   -14.009189c -1.14  -3.98    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  31 23:47:11   -14.011758c -2.00  -4.17c   -0.0000          15
iter:  32 23:48:19   -14.014082c -2.58  -3.73    -0.0000          11
iter:  33 23:50:10   -14.014588c -2.35  -3.22    -0.0000          18
iter:  34 23:51:06   -14.015054c -3.28  -3.01    -0.0000           9
iter:  35 23:51:37   -14.015214c -3.42  -3.68    -0.0000           5
iter:  36 23:53:16   -14.015435c -2.26  -3.18    -0.0000          16
iter:  37 23:54:30   -14.015629c -2.93  -2.87    -0.0000          12
iter:  38 23:55:26   -14.015739c -3.11  -3.86    -0.0000           9
iter:  39 23:57:17   -14.015294c -2.20  -2.94    -0.0000          18
iter:  40 23:58:31   -14.015871c -3.82  -3.40    -0.0000          12
iter:  41 23:58:50   -14.015904c -4.00  -3.29    -0.0000           3
iter:  42 23:59:58   -14.016037c -4.20  -4.72c   -0.0000          11
iter:  43 00:00:54   -14.015971c -3.36  -4.15c   -0.0000           9
iter:  44 00:02:57   -14.016185c -3.17  -2.80    -0.0000          20
iter:  45 00:04:06   -13.732268  -0.03  -3.91    -0.0000          11
iter:  46 00:09:15   -14.014094  -2.13  -4.21c   -0.0000          50
iter:  47 00:11:06   -14.002304  -1.52  -3.27    -0.0000          18
iter:  48 00:12:20   -14.014637  -2.50  -3.99    -0.0000          12
iter:  49 00:13:41   -14.014032  -2.06  -4.50c   -0.0000          13
iter:  50 00:15:13   -14.015870c -3.61  -4.49c   -0.0000          15
iter:  51 00:16:03   -14.015997c -4.00  -3.47    -0.0000           8
iter:  52 00:18:13   -14.015749c -2.25  -3.24    -0.0000          21
iter:  53 00:19:33   -14.016044c -3.75  -2.89    -0.0000          13
iter:  54 00:19:52   -14.016062c -3.82  -4.97c   -0.0000           3
iter:  55 00:21:37   -14.013541c -1.97  -2.68    -0.0000          17
iter:  56 00:22:39   -14.015933c -2.59  -3.74    -0.0000          10
iter:  57 00:24:37   -14.011947c -1.84  -4.65c   -0.0000          19
iter:  58 00:25:45   -14.015704c -2.66  -3.42    -0.0000          11
iter:  59 00:27:42   -14.015274c -2.32  -4.62c   -0.0000          19
iter:  60 00:28:44   -14.016036c -3.81  -3.66    -0.0000          10
iter:  61 00:29:40   -14.016056c -4.06  -3.92    -0.0000           9
iter:  62 00:29:46   -14.016070c -4.18  -4.15c   -0.0000           1
iter:  63 00:31:31   -14.014823c -2.08  -3.93    -0.0000          17
iter:  64 00:32:33   -14.016068c -3.50  -3.10    -0.0000          10
iter:  65 00:33:34   -14.016052c -3.46  -3.60    -0.0000          10
iter:  66 00:34:42   -14.016085c -4.44  -4.38c   -0.0000          11
iter:  67 00:36:03   -14.016091c -3.99  -3.45    -0.0000          13
iter:  68 00:36:09   -14.016097c -4.02  -4.58c   -0.0000           1
iter:  69 00:37:23   -14.013166c -2.08  -3.63    -0.0000          12
iter:  70 00:38:31   -14.016006c -3.12  -3.42    -0.0000          11
iter:  71 00:39:58   -14.015095c -2.20  -4.64c   -0.0000          14
iter:  72 00:40:53   -14.016067c -3.33  -2.89    -0.0000           9
iter:  73 00:42:01   -14.015975c -3.03  -4.13c   -0.0000          11
iter:  74 00:43:09   -14.016083c -3.99  -3.82    -0.0000          11
iter:  75 00:44:17   -14.016085c -3.81  -3.66    -0.0000          11
iter:  76 00:45:13   -14.016092c -5.02  -3.47    -0.0000           9
iter:  77 00:45:19   -14.016093c -5.12  -4.72c   -0.0000           1
iter:  78 00:47:22   -14.015835c -2.39  -4.31c   +0.0000          20
iter:  79 00:48:30   -14.016097c -4.93  -2.25    +0.0000          11
iter:  80 00:49:26   -14.016099c -5.23  -3.93    +0.0000           9
iter:  81 00:50:46   -14.016081c -3.29  -3.03    +0.0000          13
iter:  82 00:51:54   -14.016102c -4.03  -3.55    +0.0000          11
iter:  83 00:52:00   -14.016106c -4.04  -4.24c   +0.0000           1
iter:  84 00:53:27   -14.014773c -2.12  -2.96    +0.0000          14
iter:  85 00:54:16   -14.016001c -2.67  -2.95    +0.0000           8
iter:  86 00:55:36   -14.014885c -2.28  -3.46    +0.0000          13
iter:  87 00:56:32   -14.015910c -2.93  -3.32    +0.0000           9
iter:  88 00:57:46   -14.015625c -2.45  -3.85    +0.0000          12
iter:  89 00:58:48   -14.016085c -4.28  -3.44    +0.0000          10
iter:  90 00:59:44   -14.016091c -4.39  -3.98    +0.0000           9
iter:  91 01:00:27   -14.016099c -4.54  -4.23c   +0.0000           7
iter:  92 01:01:16   -14.016107c -4.40  -2.92    +0.0000           8
iter:  93 01:02:00   -14.016105c -4.37  -3.59    +0.0000           7
iter:  94 01:03:26   -14.016095c -3.13  -3.33    +0.0000          14
iter:  95 01:04:16   -14.016043c -3.22  -2.91    +0.0000           8
iter:  96 01:05:05   -14.016096c -3.67  -3.05    +0.0000           8
iter:  97 01:06:13   -14.016108c -4.63  -2.83    +0.0000          11
iter:  98 01:06:20   -14.016110c -4.71  -4.19c   +0.0000           1
iter:  99 01:07:03   -14.016105c -4.39  -2.96    +0.0000           7
iter: 100 01:08:30   -14.016065c -2.88  -2.72    +0.0000          14
iter: 101 01:09:19   -14.015950c -3.07  -3.16    +0.0000           8
iter: 102 01:10:09   -14.016021c -3.27  -3.83    +0.0000           8
iter: 103 01:11:35   -14.016054c -3.08  -2.78    +0.0000          14
iter: 104 01:12:56   -14.016088c -3.82  -4.17c   +0.0000          13
iter: 105 01:13:39   -14.016107c -4.88  -2.81    -0.0000           7
iter: 106 01:14:35   -14.016106c -4.12  -2.85    -0.0000           9
iter: 107 01:14:53   -14.016110c -4.25  -3.26    -0.0000           3
iter: 108 01:17:40   -14.015820c -2.36  -3.51    -0.0000          27
iter: 109 01:18:36   -14.016096c -3.13  -2.91    -0.0000           9
iter: 110 01:19:38   -14.016084c -3.45  -3.69    -0.0000          10
iter: 111 01:20:27   -14.016105c -4.11  -2.90    +0.0000           8
iter: 112 01:21:17   -14.016107c -4.53  -3.15    +0.0000           8
iter: 113 01:21:23   -14.016110c -4.60  -4.34c   +0.0000           1
iter: 114 01:22:31   -14.015943c -2.91  -4.09c   -0.0000          11
iter: 115 01:23:27   -14.016106c -4.08  -3.21    -0.0000           9
iter: 116 01:25:18   -14.016061c -2.81  -3.28    +0.0000          18
iter: 117 01:26:20   -14.016109c -5.04  -3.24    +0.0000          10
iter: 118 01:26:27   -14.016110c -5.07  -4.80c   +0.0000           1
iter: 119 01:27:29   -14.015667c -2.41  -2.72    +0.0000          10
iter: 120 01:28:37   -14.016108c -4.24  -3.66    +0.0000          11
iter: 121 01:29:39   -14.016093c -3.55  -4.33c   +0.0000          10
iter: 122 01:30:28   -14.016110c -5.15  -2.99    +0.0000           8
iter: 123 01:30:34   -14.016110c -5.18  -4.79c   +0.0000           1
iter: 124 01:31:49   -14.015375c -2.33  -4.69c   +0.0000          12
iter: 125 01:32:57   -14.016104c -3.60  -4.09c   +0.0000          11
iter: 126 01:34:11   -14.015961c -2.87  -3.82    +0.0000          12
iter: 127 01:35:07   -14.016102c -3.71  -2.41    +0.0000           9
iter: 128 01:36:33   -14.016084c -3.09  -3.83    +0.0000          14
iter: 129 01:37:41   -14.016109c -5.04  -3.56    +0.0000          11
iter: 130 01:37:48   -14.016110c -5.07  -4.88c   +0.0000           1
iter: 131 01:38:56   -14.015427c -2.38  -3.34    +0.0000          11
iter: 132 01:40:04   -14.016104c -3.70  -3.04    +0.0000          11
iter: 133 01:41:06   -14.015962c -2.87  -3.38    +0.0000          10
iter: 134 01:42:08   -14.016104c -3.98  -4.33c   +0.0000          10
iter: 135 01:44:11   -14.016103c -3.62  -4.15c   +0.0000          20
iter: 136 01:45:07   -14.016110c -5.09  -3.36    +0.0000           9
iter: 137 01:45:13   -14.016110c -5.12  -4.87c   +0.0000           1
iter: 138 01:46:21   -14.015410c -2.39  -3.84    +0.0000          11
iter: 139 01:47:29   -14.016103c -3.69  -3.01    +0.0000          11
iter: 140 01:48:56   -14.015912c -2.80  -3.78    +0.0000          14
iter: 141 01:49:52   -14.016103c -3.81  -2.49    +0.0000           9
iter: 142 01:51:18   -14.016092c -3.29  -4.63c   +0.0000          14
iter: 143 01:52:14   -14.016110c -5.25  -4.08c   +0.0000           9
iter: 144 01:52:26   -14.016110c -5.25  -4.19c   +0.0000           2
iter: 145 01:53:28   -14.016011c -3.08  -4.59c   +0.0000          10
iter: 146 01:54:42   -14.016109c -4.75  -3.34    +0.0000          12
iter: 147 01:55:32   -14.016109c -5.01  -2.85    +0.0000           8
iter: 148 01:56:03   -14.016110c -5.87  -3.42    -0.0000           5
iter: 149 01:56:40   -14.016110c -6.34  -3.50    -0.0000           6
iter: 150 01:56:46   -14.016110c -6.39  -5.36c   -0.0000           1
iter: 151 01:57:42   -14.016097c -3.67  -3.72    -0.0000           9
iter: 152 01:58:37   -14.016110c -5.78  -2.88    -0.0000           9
iter: 153 01:58:50   -14.016110c -5.73  -4.21c   -0.0000           2
iter: 154 01:59:52   -14.016083c -3.13  -2.62    -0.0000          10
iter: 155 02:00:47   -14.016110c -5.94  -3.41    -0.0000           9
iter: 156 02:00:54   -14.016110c -5.97  -5.34c   -0.0000           1
iter: 157 02:02:14   -14.016042c -2.85  -3.17    -0.0000          13
iter: 158 02:03:16   -14.016110c -6.15  -2.58    -0.0000          10
iter: 159 02:03:28   -14.016110c -6.06  -4.21c   -0.0000           2
iter: 160 02:04:30   -14.016084c -3.24  -3.29    -0.0000          10
iter: 161 02:05:32   -14.016110c -5.18  -2.84    -0.0000          10
iter: 162 02:05:51   -14.016111c -5.21  -4.42c   -0.0000           3
iter: 163 02:06:46   -14.015683c -2.67  -4.21c   -0.0000           9
iter: 164 02:07:48   -14.016103c -3.71  -2.60    +0.0000          10
iter: 165 02:09:09   -14.015722c -2.49  -3.05    +0.0000          13
iter: 166 02:10:17   -14.016106c -4.12  -3.27    +0.0000          11
iter: 167 02:11:06   -14.016108c -4.53  -2.90    +0.0000           8
iter: 168 02:11:56   -14.016110c -5.94  -2.81    +0.0000           8
iter: 169 02:12:08   -14.016110c -6.07  -4.31c   +0.0000           2
iter: 170 02:13:16   -14.016069c -3.19  -2.61    +0.0000          11
iter: 171 02:14:18   -14.016110c -6.35  -2.66    +0.0000          10
iter: 172 02:14:43   -14.016110c -6.77  -3.75    +0.0000           4
iter: 173 02:15:14   -14.016110c -5.54  -3.75    +0.0000           5
iter: 174 02:15:20   -14.016110c -5.58  -5.25c   +0.0000           1
iter: 175 02:16:22   -14.015293c -2.36  -3.47    +0.0000          10
iter: 176 02:17:30   -14.016109c -4.45  -3.35    +0.0000          11
iter: 177 02:18:51   -14.016067c -2.88  -3.18    +0.0000          13
iter: 178 02:19:53   -14.016110c -5.59  -3.19    +0.0000          10
iter: 179 02:19:59   -14.016110c -5.62  -5.34c   +0.0000           1
iter: 180 02:21:13   -14.015912c -2.58  -2.67    +0.0000          12
iter: 181 02:22:09   -14.016110c -4.93  -2.65    +0.0000           9
iter: 182 02:22:59   -14.016110c -4.82  -3.66    +0.0000           8
iter: 183 02:23:11   -14.016111c -4.79  -3.94    +0.0000           2
iter: 184 02:24:13   -14.016019c -3.00  -3.82    +0.0000          10
iter: 185 02:26:17   -14.016107c -4.36  -2.87    +0.0000          20
iter: 186 02:27:06   -14.016110c -4.91  -3.07    +0.0000           8
iter: 187 02:27:18   -14.016111c -4.93  -3.95    +0.0000           2
iter: 188 02:29:28   -14.015688c -2.55  -3.21    +0.0000          21
iter: 189 02:30:55   -14.016097c -3.30  -3.50    +0.0000          14
iter: 190 02:32:03   -14.016066c -3.29  -3.90    +0.0000          11
iter: 191 02:32:58   -14.016103c -3.94  -3.28    +0.0000           9
iter: 192 02:34:00   -14.016102c -3.56  -2.83    +0.0000          10
iter: 193 02:35:02   -14.016109c -4.89  -4.40c   +0.0000          10
iter: 194 02:35:14   -14.016110c -4.91  -4.23c   +0.0000           2
iter: 195 02:36:16   -14.014498c -2.25  -3.41    +0.0000          10
iter: 196 02:38:08   -14.016045c -2.82  -3.11    +0.0000          18
iter: 197 02:39:22   -14.015756c -2.76  -3.75    +0.0000          12
iter: 198 02:40:17   -14.016002c -3.14  -3.59    +0.0000           9
iter: 199 02:41:32   -14.015531c -2.31  -3.99    +0.0000          12
iter: 200 02:42:40   -14.016104c -4.61  -3.31    +0.0000          11
iter: 201 02:43:29   -14.016099c -4.16  -3.15    +0.0000           8
iter: 202 02:44:25   -14.016096c -3.92  -3.51    +0.0000           9
iter: 203 02:45:08   -14.016106c -4.31  -4.30c   +0.0000           7
iter: 204 02:45:39   -14.016109c -4.45  -4.86c   +0.0000           5
iter: 205 02:46:53   -14.016059c -2.96  -2.85    +0.0000          12
iter: 206 02:47:49   -14.016110c -5.74  -2.60    +0.0000           9
iter: 207 02:48:14   -14.016110c -6.32  -3.63    +0.0000           4
iter: 208 02:48:51   -14.016110c -6.68  -4.07c   +0.0000           6
iter: 209 02:49:22   -14.016110c -6.33  -4.12c   +0.0000           5
iter: 210 02:49:53   -14.016110c -6.44  -4.50c   +0.0000           5
iter: 211 02:50:30   -14.016110c -6.18  -3.80    +0.0000           6
iter: 212 02:50:43   -14.016110c -6.02  -3.94    +0.0000           2
iter: 213 02:51:51   -14.014180c -2.20  -3.29    +0.0000          11
iter: 214 02:53:05   -14.016110c -5.70  -3.26    +0.0000          12
iter: 215 02:53:54   -14.016110c -4.83  -3.80    +0.0000           8
iter: 216 02:54:44   -14.016110c -6.99  -3.13    +0.0000           8
iter: 217 02:54:56   -14.016110c -7.00  -4.63c   +0.0000           2
iter: 218 02:55:27   -14.016110c -5.77  -3.63    +0.0000           5
iter: 219 02:55:59   -14.016110c -6.62  -3.96    +0.0000           5
iter: 220 02:56:36   -14.016110c -5.62  -3.34    +0.0000           6
iter: 221 02:57:07   -14.016110c -5.84  -4.50c   +0.0000           5
iter: 222 02:57:56   -14.016109c -4.74  -2.10    +0.0000           8
iter: 223 02:58:27   -14.016110c -5.44  -4.23c   +0.0000           5
iter: 224 02:59:17   -14.016110c -4.90  -3.64    +0.0000           8
iter: 225 02:59:41   -14.016110c -5.37  -3.31    +0.0000           4
iter: 226 03:00:37   -14.016110c -5.04  -3.11    +0.0000           9
iter: 227 03:01:02   -14.016110c -5.54  -3.39    +0.0000           4
iter: 228 03:01:58   -14.016110c -5.24  -4.41c   +0.0000           9
iter: 229 03:02:22   -14.016110c -5.68  -3.47    +0.0000           4
iter: 230 03:03:00   -14.016110c -6.42  -4.17c   +0.0000           6
iter: 231 03:03:31   -14.016110c -6.18  -4.25c   +0.0000           5
iter: 232 03:04:02   -14.016110c -5.40  -4.08c   +0.0000           5
iter: 233 03:04:39   -14.016110c -6.66  -3.41    +0.0000           6
iter: 234 03:04:57   -14.016110c -6.72  -4.50c   +0.0000           3
iter: 235 03:05:28   -14.016110c -6.63  -4.21c   +0.0000           5
iter: 236 03:05:59   -14.016110c -6.51  -4.65c   +0.0000           5
iter: 237 03:07:13   -14.016104c -4.05  -4.56c   +0.0000          12
iter: 238 03:08:15   -14.016110c -7.29  -3.21    +0.0000          10
iter: 239 03:08:22   -14.016110c -7.37  -5.77c   +0.0000           1
iter: 240 03:09:17   -14.016076c -3.44  -3.92    +0.0000           9
iter: 241 03:10:07   -14.016110c -5.61  -3.22    +0.0000           8
iter: 242 03:10:19   -14.016111c -5.74  -3.95    +0.0000           2
iter: 243 03:12:23   -13.999614  -1.39  -4.29c   +0.0000          20
iter: 244 03:13:56   -14.016079  -3.11  -3.10    +0.0000          15
iter: 245 03:15:10   -14.013399  -2.02  -3.81    +0.0000          12
iter: 246 03:16:12   -14.015916c -2.87  -3.74    +0.0000          10
iter: 247 03:26:36   -14.046315  -0.61  -1.77    +0.0000         101
iter: 248 03:27:38   -13.977835  -0.61  -1.89    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 249 03:28:46   -15.430693  -1.27  -4.44c   -0.0000           5
iter: 250 03:29:17   -15.571130  -1.62  -4.21c   +0.0000           5
iter: 251 03:29:48   -15.568262  -1.12  -4.72c   +0.0000           5
iter: 252 03:30:13   -15.592245  -2.62  -3.98    +0.0000           4
iter: 253 03:30:32   -15.592870  -3.24  -4.54c   +0.0000           3
iter: 254 03:30:50   -15.593065c -3.57  -4.40c   +0.0000           3
iter: 255 03:31:09   -15.593210c -3.78  -3.99    +0.0000           3
iter: 256 03:31:28   -15.593216c -3.75  -4.35c   +0.0000           3
iter: 257 03:31:46   -15.593248c -4.72  -4.83c   +0.0000           3
iter: 258 03:31:52   -15.593251c -4.84  -4.82c   +0.0000           1
iter: 259 03:32:11   -15.593259c -5.28  -4.72c   +0.0000           3
iter: 260 03:32:30   -15.593262c -5.20  -4.63c   +0.0000           3
iter: 261 03:32:36   -15.593263c -6.08  -4.59c   +0.0000           1
iter: 262 03:32:49   -15.593264c -6.08  -4.47c   +0.0000           2
iter: 263 03:32:55   -15.593264c -5.89  -4.51c   +0.0000           1
iter: 264 03:33:07   -15.593264c -6.45  -4.85c   +0.0000           2
iter: 265 03:33:13   -15.593264c -6.78  -5.26c   +0.0000           1
iter: 266 03:33:20   -15.593264c -7.31  -6.05c   +0.0000           1
iter: 267 03:33:26   -15.593264c -7.53c -5.72c   +0.0000           1

Occupied states converged after 56 e/g evaluations
Unoccupied states are not converged.

Converged after 267 iterations.

Dipole moment: (-0.000000, 0.000003, 0.523031) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.506976)
   1 C  ( 0.000000,  0.000000,  0.047306)
   2 H  ( 0.000000,  0.000000, -0.063294)
   3 H  ( 0.000000,  0.000000, -0.063294)

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

Kinetic:        +18.024128
Potential:      -20.308311
External:        +0.000000
XC:             -13.479646
Entropy (-ST):   +0.000000
Local:           +0.170565
SIC:             +0.000000
--------------------------
Free energy:    -15.593264
Extrapolated:   -15.593264

Spin contamination: 0.940322 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.25274    1.00000    -32.11824    1.00000
    1    -19.08589    1.00000    -19.41900    1.00000
    2    -15.59890    1.00000    -16.65337    1.00000
    3    -15.29579    1.00000    -15.70410    1.00000
    4    -14.25806    1.00000    -14.60499    1.00000
    5     -9.78723    0.00000    -11.64211    1.00000
    6     -6.11725    0.00000     -6.10232    0.00000
    7     -2.10035    1.00000     -0.84183    0.00000
    8     -0.81897    0.00000     -0.08669    0.00000
    9     -0.74987    0.00000      0.05430    0.00000
   10     -0.60768    0.00000      0.20232    0.00000
   11     -0.21316    0.00000      0.28997    0.00000
   12      0.07564    0.00000      0.29581    0.00000
   13      0.23106    0.00000      0.31041    0.00000
   14      0.28132    0.00000      0.37716    0.00000
   15      0.30707    0.00000      0.41836    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.779     2.779   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.808     0.164   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.073     0.073   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                 2.519     2.519   0.0% |
PWDescriptor:                                0.586     0.586   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               16763.326     0.429   0.0% |
 Apply H:                                    0.546     0.545   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.770     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.323     2.323   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.445     0.445   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               16753.954     4.890   0.0% |
  Get Search Direction:                     13.337    13.337   0.1% |
  Inner loop:                            16733.718    25.765   0.2% |
   Energy and gradients:                  1532.526     1.615   0.0% |
    Unitary gradients:                       5.217     5.217   0.0% |
    e/g grid calculations:                1525.694    17.320   0.1% |
     Apply H:                             1508.374  1504.659   9.0% |---|
      HMM T:                                 3.715     3.715   0.0% |
   Unitary matrix:                           0.901     0.901   0.0% |
   Update Kohn-Sham energy:              15174.527     8.892   0.1% |
    Density:                              7506.537     0.070   0.0% |
     Atomic density matrices:                1.934     1.934   0.0% |
     Mix:                                 6291.338  6291.338  37.5% |--------------|
     Multipole moments:                      2.982     2.982   0.0% |
     Pseudo density:                      1210.213  1210.159   7.2% |--|
      Symmetrize density:                    0.054     0.054   0.0% |
    Hamiltonian:                          7659.099   426.721   2.5% ||
     Atomic:                                 0.618     0.608   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:        198.034   198.034   1.2% |
     Communicate:                          128.252   128.252   0.8% |
     New Kinetic Energy:                     2.681     2.681   0.0% |
     Poisson:                               12.769    12.769   0.1% |
     XC 3D grid:                          6890.024  6890.024  41.1% |---------------|
  Orthonormalize:                            2.008     0.064   0.0% |
   calc_s_matrix:                            0.211     0.211   0.0% |
   inverse-cholesky:                         0.122     0.122   0.0% |
   projections:                              1.304     1.304   0.0% |
   rotate_psi_s:                             0.307     0.307   0.0% |
 Hamiltonian:                                2.833     0.156   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.073     0.073   0.0% |
  Communicate:                               0.048     0.048   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.548     2.548   0.0% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              2.781     0.001   0.0% |
  calc_h_matrix:                             2.765     0.009   0.0% |
   Apply H:                                  2.756     2.749   0.0% |
    HMM T:                                   0.007     0.007   0.0% |
  diagonalize:                               0.010     0.010   0.0% |
  rotate_psi:                                0.005     0.005   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.674     6.674   0.0% |
-------------------------------------------------------------------
Total:                                             16776.173 100.0%

Memory usage: 1.64 GiB
Date: Sun Oct 22 03:33:33 2023
