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

User:   aes38@compute-25
Date:   Sat Oct 21 22:53:57 2023
Arch:   x86_64
Pid:    295834
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pw/fourthext
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: 1195.64 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: 1195.64 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   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 22:57:40   -14.125467  +0.17  -4.85c   -0.0000          14
iter:   2 22:59:19   -14.550381  -0.51  -5.06c   -0.0000          16
iter:   3 23:01:05   -14.699480  -1.17  -5.30c   +0.0000          17
iter:   4 23:02:07   -14.713411  -0.63  -1.80    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 23:22:55   -14.735282  -1.58  -2.73    +0.0000         101
iter:   6 23:33:20   -14.732129  -1.45  -1.77    -0.0000         101
iter:   7 23:44:41   -14.728717  -1.44  -3.28    +0.0000         101
iter:   8 23:55:04   -14.637019  -0.95  -1.94    +0.0000         101
iter:   9 00:06:20   -14.740639  -1.36  -2.10    -0.0000         101
iter:  10 00:08:12   -14.743087  -1.54  -4.48c   +0.0000          18
iter:  11 00:18:37   -14.738006c -1.49  -1.76    +0.0000         101
iter:  12 00:29:04   -14.744962  -1.69  -2.02    +0.0000         101
iter:  13 00:39:30   -14.655562  -0.32  -1.79    +0.0000         101
iter:  14 00:41:10   -14.678210  -0.86  -4.71c   +0.0000           7
iter:  15 00:42:00   -14.719138  -0.77  -3.35    +0.0000           8
iter:  16 00:42:43   -14.748616  -1.99  -3.05    +0.0000           7
iter:  17 00:43:21   -14.751962  -2.05  -4.33c   +0.0000           6
iter:  18 00:44:10   -14.747743c -1.25  -3.69    +0.0000           8
iter:  19 00:44:53   -14.755618  -1.95  -3.86    +0.0000           7
iter:  20 00:45:31   -14.757789  -3.26  -3.53    +0.0000           6
iter:  21 00:46:08   -14.757976c -3.52  -4.13c   +0.0000           6
iter:  22 00:46:46   -14.758319c -2.71  -3.13    +0.0000           6
iter:  23 00:47:17   -14.758565c -2.24  -4.65c   +0.0000           5
iter:  24 00:48:19   -14.758713c -1.48  -2.68    +0.0000          10
iter:  25 00:49:08   -14.750602  -1.11  -3.42    +0.0000           8
iter:  26 00:50:10   -14.757602  -1.34  -4.05c   +0.0000          10
iter:  27 00:51:06   -14.779204  -1.55  -3.75    +0.0000           9
iter:  28 00:52:02   -14.787010  -1.32  -3.33    +0.0000           9
iter:  29 00:53:04   -14.798846  -0.43  -2.93    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  30 00:55:02   -12.923365  -1.50  -3.02    -0.0000           8
iter:  31 00:56:17   -12.989497  -1.47  -3.58    -0.0000          12
iter:  32 00:57:19   -13.009705  -0.85  -4.21c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 00:59:36   -13.199452  -1.47  -4.38c   +0.0000          11
iter:  34 01:00:38   -13.287400  -1.38  -3.59    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 01:02:06   -13.873793  -1.07  -4.30c   +0.0000           7
iter:  36 01:03:02   -14.129785  -1.07  -4.55c   +0.0000           9
iter:  37 01:04:10   -14.341970  -1.05  -4.28c   +0.0000          11
iter:  38 01:05:31   -14.511941  -1.07  -5.12c   +0.0000          13
iter:  39 01:07:23   -14.640417  -1.22  -3.92    +0.0000          18
iter:  40 01:08:56   -14.710529  -1.57  -3.98    +0.0000          15
iter:  41 01:10:54   -14.734329  -1.77  -4.12c   +0.0000          19
iter:  42 01:21:22   -14.747575  -2.20  -2.07    +0.0000         101
iter:  43 01:42:21   -14.758483  -2.00  -1.79    +0.0000         101
iter:  44 01:43:23   -14.692104  -0.42  -2.05    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 01:45:21   -14.701294  -1.08  -3.89    +0.0000          10
iter:  46 01:47:13   -14.747554  -1.35  -3.90    -0.0000          18
iter:  47 01:48:28   -14.762834  -1.56  -4.03c   +0.0000          12
iter:  48 01:58:55   -14.777713  -1.46  -1.73    +0.0000         101
iter:  49 01:59:57   -14.792901  -1.04  -2.77    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  50 02:01:05   -14.716955  -0.99  -0.97    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 02:02:14   -14.698021  -0.72  -0.95    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 02:03:23   -14.699524  -0.66  -0.93    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 02:04:32   -14.677144  -0.55  -0.96    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 02:05:41   -14.700288  -0.94  -0.98    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 02:06:50   -14.724275  -0.94  -0.94    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 02:07:59   -14.702322  -0.90  -0.97    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 02:09:33   -14.788656  -1.56  -4.10c   +0.0000           7
iter:  58 02:10:10   -14.812813  -1.82  -4.13c   +0.0000           6
iter:  59 02:10:48   -14.823251  -1.88  -3.91    +0.0000           6
iter:  60 02:11:31   -14.829185  -1.84  -4.00    +0.0000           7
iter:  61 02:12:15   -14.833119  -2.86  -3.39    +0.0000           7
iter:  62 02:12:40   -14.833996c -3.11  -2.67    +0.0000           4
iter:  63 02:13:17   -14.834582c -2.89  -5.10c   +0.0000           6
iter:  64 02:13:48   -14.834480c -2.62  -3.90    +0.0000           5
iter:  65 02:14:19   -14.834924c -4.02  -3.81    +0.0000           5
iter:  66 02:14:50   -14.834969c -4.84  -3.64    +0.0000           5
iter:  67 02:15:22   -14.835014c -3.85  -4.00c   +0.0000           5
iter:  68 02:15:59   -14.835053c -3.93  -3.58    +0.0000           6
iter:  69 02:16:30   -14.835076c -4.34  -3.66    +0.0000           5
iter:  70 02:17:01   -14.835091c -5.25  -3.63    +0.0000           5
iter:  71 02:17:26   -14.835095c -5.41  -4.61c   +0.0000           4
iter:  72 02:17:32   -14.835098c -5.74  -4.35c   +0.0000           1
iter:  73 02:17:38   -14.835099c -5.93  -4.17c   +0.0000           1
iter:  74 02:17:51   -14.835100c -6.04  -4.74c   +0.0000           2
iter:  75 02:17:57   -14.835100c -6.75  -4.89c   +0.0000           1
iter:  76 02:18:04   -14.835100c -7.07  -5.01c   +0.0000           1
iter:  77 02:18:10   -14.835100c -7.82c -5.20c   +0.0000           1

Occupied states converged after 98 e/g evaluations
Unoccupied states are not converged.

Converged after 77 iterations.

Dipole moment: (-0.000031, -0.003938, -0.421691) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.509401)
   1 C  ( 0.000000,  0.000000,  0.010000)
   2 H  ( 0.000000,  0.000000, -0.064015)
   3 H  ( 0.000000,  0.000000, -0.064009)

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

Kinetic:        +15.834801
Potential:      -18.138912
External:        +0.000000
XC:             -12.699654
Entropy (-ST):   +0.000000
Local:           +0.168665
SIC:             +0.000000
--------------------------
Free energy:    -14.835100
Extrapolated:   -14.835100

Spin contamination: 0.970627 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.40610    1.00000    -32.24166    1.00000
    1    -19.52062    1.00000    -19.94809    1.00000
    2    -16.01625    1.00000    -17.01770    1.00000
    3    -15.44847    1.00000    -15.92416    1.00000
    4    -14.42632    1.00000    -14.72403    1.00000
    5     -9.99727    0.00000    -12.04600    1.00000
    6     -6.44209    0.00000     -6.47605    0.00000
    7     -1.84079    0.00000     -1.03050    0.00000
    8     -1.56992    1.00000     -0.00136    0.00000
    9     -1.01330    0.00000      0.00128    0.00000
   10     -0.13297    0.00000      0.20984    0.00000
   11     -0.12754    0.00000      0.28457    0.00000
   12      0.07938    0.00000      0.29283    0.00000
   13      0.13193    0.00000      0.31460    0.00000
   14      0.15827    0.00000      0.37310    0.00000
   15      0.29921    0.00000      0.37631    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.780     2.780   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.810     0.164   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.077     0.077   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.007     0.007   0.0% |
 XC 3D grid:                                 2.516     2.516   0.0% |
PWDescriptor:                                0.586     0.586   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               12247.323     0.426   0.0% |
 Apply H:                                    0.554     0.553   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.869     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.337     2.337   0.0% |
  Multipole moments:                         0.003     0.003   0.0% |
  Pseudo density:                            0.529     0.529   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               12231.143     1.603   0.0% |
  Get Search Direction:                      3.164     3.164   0.0% |
  Inner loop:                            12225.798    20.635   0.2% |
   Energy and gradients:                  1115.048     1.184   0.0% |
    Unitary gradients:                       3.759     3.759   0.0% |
    e/g grid calculations:                1110.105    12.630   0.1% |
     Apply H:                             1097.474  1094.711   8.9% |---|
      HMM T:                                 2.763     2.763   0.0% |
   Unitary matrix:                           0.671     0.671   0.0% |
   Update Kohn-Sham energy:              11089.443     6.364   0.1% |
    Density:                              5477.500     0.054   0.0% |
     Atomic density matrices:                1.478     1.478   0.0% |
     Mix:                                 4593.254  4593.254  37.5% |--------------|
     Multipole moments:                      2.624     2.624   0.0% |
     Pseudo density:                       880.091   880.048   7.2% |--|
      Symmetrize density:                    0.043     0.043   0.0% |
    Hamiltonian:                          5605.580   311.553   2.5% ||
     Atomic:                                 0.442     0.434   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:        144.824   144.824   1.2% |
     Communicate:                           94.116    94.116   0.8% |
     New Kinetic Energy:                     1.981     1.981   0.0% |
     Poisson:                                9.251     9.251   0.1% |
     XC 3D grid:                          5043.412  5043.412  41.1% |---------------|
  Orthonormalize:                            0.578     0.020   0.0% |
   calc_s_matrix:                            0.064     0.064   0.0% |
   inverse-cholesky:                         0.038     0.038   0.0% |
   projections:                              0.360     0.360   0.0% |
   rotate_psi_s:                             0.097     0.097   0.0% |
 Hamiltonian:                                2.850     0.163   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:                                2.559     2.559   0.0% |
 Orthonormalize:                             0.009     0.000   0.0% |
  Orthonormalize:                            0.009     0.001   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:                              9.468     0.005   0.0% |
  calc_h_matrix:                             9.423     0.032   0.0% |
   Apply H:                                  9.391     9.366   0.1% |
    HMM T:                                   0.025     0.025   0.0% |
  diagonalize:                               0.022     0.022   0.0% |
  rotate_psi:                                0.019     0.019   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.738     6.738   0.1% |
-------------------------------------------------------------------
Total:                                             12260.237 100.0%

Memory usage: 1.65 GiB
Date: Sun Oct 22 02:18:17 2023
