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

User:   aes38@compute-85
Date:   Thu Sep 28 23:52:10 2023
Arch:   x86_64
Pid:    2094685
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS
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: 8
OpenMP: False
OMP_NUM_THREADS: 1

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: True,
                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

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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: 407.82 MiB
  Calculator: 256.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 73.85 MiB
      Arrays: 66.31 MiB
      XC: 7.50 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 92.55 MiB
      Arrays psit_nG: 80.00 MiB
      Eigensolver: 12.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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 atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
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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   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
                         energy  eigst   dens
iter:   1 23:54:08   102.153222  +2.53  -1.25    -0.0000
iter:   2 23:54:56    87.205932  +2.51  -1.36    -0.0000
iter:   3 23:55:43    73.031972  +2.49  -1.36    +0.0000
iter:   4 23:56:31    59.817888  +2.46  -1.36    -0.0000
iter:   5 23:57:18    47.602436  +2.42  -1.35    -0.0000
iter:   6 23:58:02    36.366541  +2.37  -1.35    -0.0000
iter:   7 23:58:48    26.171536  +2.30  -1.35    -0.0000
iter:   8 23:59:33    17.115025  +2.20  -1.35    -0.0000
iter:   9 00:00:19     9.318110  +2.07  -1.36    +0.0000
iter:  10 00:01:01     2.904883  +1.88  -1.37    -0.0000
iter:  11 00:01:47    -2.020357  +1.63  -1.38    -0.0000
iter:  12 00:02:36    -5.432233  +1.25  -1.39    -0.0000
iter:  13 00:03:20    -7.434078  +0.67  -1.40    -0.0000
iter:  14 00:04:07    -8.269428  +0.55  -1.41    -0.0000
iter:  15 00:04:55    -7.870534  +2.12  -1.62    -0.0000
iter:  16 00:05:42    -7.508552  +2.35  -1.83    +0.0000
iter:  17 00:06:25    -8.450296  +0.46  -2.09    -0.0000
iter:  18 00:06:56    -8.469862  +0.26  -2.48    -0.0000
iter:  19 00:07:26    -8.478946  +0.58  -2.26    +0.0000
iter:  20 00:07:57    -8.471797  +0.91  -2.14    -0.0000
iter:  21 00:08:15    -8.258888  +1.76  -2.17    -0.0000
iter:  22 00:08:29    -8.507588  -0.46  -2.40    +0.0000
iter:  23 00:08:43    -8.509659  -1.75  -3.42    -0.0000
iter:  24 00:08:56    -8.509015c -0.18  -2.64    +0.0000
iter:  25 00:09:09    -8.507240c +0.10  -2.83    -0.0000
iter:  26 00:09:22    -8.512371c -1.47  -3.00    +0.0000
iter:  27 00:09:34    -8.512741c -1.22  -3.01    +0.0000
iter:  28 00:09:44    -8.512439c -0.63  -2.98    +0.0000
iter:  29 00:09:53    -8.508172c +0.10  -2.99    -0.0000
iter:  30 00:10:02    -8.513466c -1.66  -3.41    -0.0000
iter:  31 00:10:10    -8.513600c -2.50  -3.85    +0.0000
iter:  32 00:10:19    -8.513483c -1.25  -3.33    -0.0000
iter:  33 00:10:27    -8.513455c -1.13  -3.34    +0.0000
iter:  34 00:10:36    -8.513321c -0.95  -3.25    +0.0000
iter:  35 00:10:44    -8.513808c -2.52  -3.85    -0.0000
iter:  36 00:10:53    -8.513813c -2.23  -4.02c   -0.0000
iter:  37 00:11:02    -8.513772c -1.67  -3.56    +0.0000
iter:  38 00:11:10    -8.513449c -1.01  -3.38    -0.0000
iter:  39 00:11:19    -8.513870c -2.52  -3.95    +0.0000
iter:  40 00:11:27    -8.513885c -3.01  -4.30c   -0.0000
iter:  41 00:11:36    -8.513882c -2.54  -3.94    +0.0000
iter:  42 00:11:44    -8.513851c -1.97  -3.84    +0.0000
iter:  43 00:11:53    -8.513894c -2.98  -4.39c   +0.0000
iter:  44 00:12:01    -8.513899c -4.14  -4.68c   +0.0000
iter:  45 00:12:10    -8.513900c -4.42  -4.90c   -0.0000
iter:  46 00:12:19    -8.513899c -3.66  -4.64c   -0.0000
iter:  47 00:12:27    -8.513899c -3.71  -4.59c   -0.0000
iter:  48 00:12:36    -8.513900c -4.36  -4.94c   +0.0000
iter:  49 00:12:44    -8.513900c -4.60  -4.73c   +0.0000
iter:  50 00:12:53    -8.513900c -4.43  -5.03c   -0.0000
iter:  51 00:13:01    -8.513900c -4.87  -5.14c   +0.0000
iter:  52 00:13:10    -8.513900c -4.27  -4.96c   -0.0000
iter:  53 00:13:18    -8.513900c -5.11  -5.50c   -0.0000
iter:  54 00:13:27    -8.513901c -5.30  -5.74c   +0.0000
iter:  55 00:13:36    -8.513901c -5.66  -5.54c   +0.0000
iter:  56 00:13:44    -8.513901c -5.45  -5.66c   +0.0000
iter:  57 00:13:53    -8.513901c -5.73  -5.66c   +0.0000
iter:  58 00:14:01    -8.513901c -5.49  -5.41c   -0.0000
iter:  59 00:14:10    -8.513901c -5.88  -5.72c   -0.0000
iter:  60 00:14:19    -8.513901c -6.37  -6.16c   +0.0000
iter:  61 00:14:27    -8.513901c -6.37  -5.87c   -0.0000
iter:  62 00:14:36    -8.513901c -6.60  -6.08c   -0.0000
iter:  63 00:14:44    -8.513901c -6.33  -6.08c   +0.0000
iter:  64 00:14:53    -8.513901c -5.92  -5.70c   -0.0000
iter:  65 00:15:01    -8.513901c -6.90  -6.40c   +0.0000
iter:  66 00:15:10    -8.513901c -6.63  -6.35c   -0.0000
iter:  67 00:15:19    -8.513901c -6.48  -6.02c   -0.0000
iter:  68 00:15:27    -8.513901c -6.29  -5.65c   +0.0000
iter:  69 00:15:36    -8.513901c -5.45  -5.05c   +0.0000
iter:  70 00:15:44    -8.513899c -3.76  -4.12c   +0.0000
iter:  71 00:15:53    -8.513900c -4.66  -4.19c   -0.0000
iter:  72 00:16:01    -8.513900c -4.80  -5.10c   -0.0000
iter:  73 00:16:10    -8.513900c -4.52  -4.95c   -0.0000
iter:  74 00:16:18    -8.513895c -3.12  -4.11c   -0.0000
iter:  75 00:16:27    -8.513894c -3.06  -4.43c   +0.0000
iter:  76 00:16:36    -8.513526c -1.28  -3.73    +0.0000
iter:  77 00:16:44    -8.513868c -2.53  -3.39    +0.0000
iter:  78 00:16:53    -8.513899c -3.63  -3.42    -0.0000
iter:  79 00:17:01    -8.513890c -3.00  -3.85    -0.0000
iter:  80 00:17:10    -8.513894c -3.16  -3.50    +0.0000
iter:  81 00:17:18    -8.513883c -2.78  -3.97    -0.0000
iter:  82 00:17:27    -8.513262c -1.27  -2.87    +0.0000
iter:  83 00:17:35    -8.513872c -2.56  -2.90    -0.0000
iter:  84 00:17:44    -8.513896c -3.28  -3.66    -0.0000
iter:  85 00:17:53    -8.510900c -0.61  -2.45    -0.0000
iter:  86 00:18:01    -8.513895c -3.27  -2.48    +0.0000
iter:  87 00:18:10    -8.513840c -2.28  -3.46    -0.0000
iter:  88 00:18:18    -8.513786c -2.00  -2.96    +0.0000
iter:  89 00:18:27    -8.513827c -2.18  -3.88    -0.0000
iter:  90 00:18:36    -8.513800c -2.06  -2.96    -0.0000
iter:  91 00:18:44    -8.513870c -2.55  -3.04    +0.0000
iter:  92 00:18:53    -8.513870c -2.55  -5.68c   +0.0000
iter:  93 00:19:01    -8.423370  +0.85  -1.73    -0.0000
iter:  94 00:19:10    -8.507627  -0.29  -1.85    -0.0000
iter:  95 00:19:19    -8.503305  -0.07  -2.78    -0.0000
iter:  96 00:19:27    -8.503741c -0.02  -2.85    +0.0000
iter:  97 00:19:36    -8.501122c +0.21  -2.66    +0.0000
iter:  98 00:19:45    -8.360860  +1.25  -2.03    -0.0000
iter:  99 00:19:53    -8.481908  +0.51  -2.29    +0.0000
iter: 100 00:20:02    -8.513350  -1.06  -2.23    -0.0000
iter: 101 00:20:11    -8.511887  -0.61  -2.84    -0.0000
iter: 102 00:20:19    -8.494186  +0.50  -2.50    +0.0000
iter: 103 00:20:28    -8.511201  -0.59  -2.55    +0.0000
iter: 104 00:20:37    -8.496739  +0.54  -2.57    +0.0000
iter: 105 00:20:45    -8.455990  +1.05  -2.60    +0.0000
iter: 106 00:20:54    -8.498789  +0.46  -2.56    -0.0000
iter: 107 00:21:02    -8.511435  -0.60  -2.60    -0.0000
iter: 108 00:21:11    -8.497273  +0.51  -2.62    +0.0000
iter: 109 00:21:20    -8.460208  +1.03  -2.63    +0.0000
iter: 110 00:21:28    -8.401605  +1.35  -2.63    +0.0000
iter: 111 00:21:37    -8.461100  +1.02  -2.63    -0.0000
iter: 112 00:21:45    -8.491664  +0.65  -2.66    -0.0000
iter: 113 00:21:54    -8.508620  -0.01  -2.67    +0.0000
iter: 114 00:22:03    -8.486762  +0.74  -2.74    +0.0000
iter: 115 00:22:11    -8.483487  +0.79  -2.79    -0.0000
iter: 116 00:22:20    -8.383928  +1.40  -2.38    +0.0000
iter: 117 00:22:29    -8.475671  +0.89  -2.38    -0.0000
iter: 118 00:22:37    -8.513223  -1.04  -2.80    +0.0000
iter: 119 00:22:46    -8.513512  -0.88  -2.96    -0.0000
iter: 120 00:22:54    -8.495732  +0.59  -2.48    -0.0000
iter: 121 00:23:03    -8.491630  +0.71  -2.60    -0.0000
iter: 122 00:23:12    -8.306324  +1.68  -2.38    -0.0000
iter: 123 00:23:20    -8.181921  +1.89  -2.53    +0.0000
iter: 124 00:23:29    -8.213122  +1.85  -2.62    -0.0000
iter: 125 00:23:38    -8.435444  +1.27  -2.41    +0.0000
iter: 126 00:23:46    -8.453121  +1.11  -2.43    +0.0000
iter: 127 00:23:55    -8.494750  +0.63  -2.68    +0.0000
iter: 128 00:24:04    -8.503899  +0.42  -2.64    -0.0000
iter: 129 00:24:12    -8.447971  +1.20  -2.47    -0.0000
iter: 130 00:24:21    -8.326857  +1.64  -2.49    -0.0000
iter: 131 00:24:30    -8.139962  +1.93  -2.50    -0.0000
iter: 132 00:24:39    -7.887410  +2.14  -2.49    -0.0000
iter: 133 00:24:47    -7.684565  +2.25  -2.52    +0.0000
iter: 134 00:24:56    -8.437926  +1.13  -2.62    +0.0000
iter: 135 00:25:05    -8.526013  +0.82  -2.48    -0.0000
iter: 136 00:25:14    -8.316265  +1.91  -2.42    -0.0000
iter: 137 00:25:23    -7.899321  +2.30  -2.43    -0.0000
iter: 138 00:25:31    -6.965441  +2.64  -2.25    +0.0000
iter: 139 00:25:40    -5.911699  +2.84  -2.24    +0.0000
iter: 140 00:25:49    -5.696770  +2.86  -2.32    +0.0000
iter: 141 00:25:58    -7.452531  +2.61  -2.03    +0.0000
iter: 142 00:26:07    -8.537715  +2.35  -2.00    -0.0000
iter: 143 00:26:16    -8.799697  +2.25  -2.06    -0.0000
iter: 144 00:26:25    -8.919224  +2.22  -2.33    +0.0000
iter: 145 00:26:34   -11.371351  +2.05  -1.76    +0.0000
iter: 146 00:26:43   -12.657349  +2.21  -1.77    +0.0000
iter: 147 00:26:52   -13.581248  +2.47  -1.73    -0.0000
iter: 148 00:27:01   -14.790097  +2.52  -1.71    -0.0000
iter: 149 00:27:10   -15.957140  +2.60  -1.70    +0.0000
iter: 150 00:27:18   -18.038322  +2.39  -1.70    +0.0000
iter: 151 00:27:27   -19.554666  +2.34  -1.73    -0.0000
iter: 152 00:27:36   -21.492729  +2.15  -1.73    -0.0000
iter: 153 00:27:45   -22.797928  +2.05  -1.76    +0.0000
iter: 154 00:27:54   -23.464717  +2.37  -1.78    -0.0000
iter: 155 00:28:03   -25.000082  +1.88  -1.84    +0.0000
iter: 156 00:28:11   -25.106282  +2.29  -1.88    -0.0000
iter: 157 00:28:20   -26.039569  +1.77  -1.93    +0.0000
iter: 158 00:28:29   -25.004505  +2.53  -1.97    +0.0000
iter: 159 00:28:37   -26.386329  +0.99  -2.86    -0.0000
iter: 160 00:28:46   -26.423549  +0.40  -2.95    +0.0000
iter: 161 00:28:54   -26.427435  +0.69  -2.72    -0.0000
iter: 162 00:29:02   -26.404396  +1.04  -2.83    +0.0000
iter: 163 00:29:11   -26.452159  -1.41  -3.26    -0.0000
iter: 164 00:29:19   -26.452562  -1.47  -3.69    -0.0000
iter: 165 00:29:28   -26.451535c -0.38  -3.25    +0.0000
iter: 166 00:29:36   -26.449116c +0.00  -3.64    +0.0000
iter: 167 00:29:44   -26.453259c -2.45  -3.84    +0.0000
iter: 168 00:29:53   -26.453280c -3.16  -4.87c   +0.0000
iter: 169 00:30:01   -26.453291c -2.27  -4.17c   -0.0000
iter: 170 00:30:09   -26.452933c -1.03  -4.48c   -0.0000
iter: 171 00:30:18   -26.453313c -3.08  -4.75c   +0.0000
iter: 172 00:30:26   -26.453316c -3.70  -5.30c   -0.0000
iter: 173 00:30:34   -26.453318c -3.48  -4.67c   -0.0000
iter: 174 00:30:43   -26.453315c -2.91  -5.04c   -0.0000
iter: 175 00:30:51   -26.453319c -3.59  -5.33c   +0.0000
iter: 176 00:30:59   -26.453321c -4.62  -5.13c   +0.0000
iter: 177 00:31:08   -26.453321c -4.10  -5.56c   +0.0000
iter: 178 00:31:16   -26.453320c -3.65  -5.14c   +0.0000
iter: 179 00:31:24   -26.453321c -4.42  -5.51c   +0.0000
iter: 180 00:31:33   -26.453321c -5.18  -5.89c   +0.0000
iter: 181 00:31:41   -26.453321c -5.85  -5.76c   +0.0000
iter: 182 00:31:49   -26.453321c -5.52  -6.07c   -0.0000
iter: 183 00:31:58   -26.453321c -6.28  -6.31c   +0.0000
iter: 184 00:32:06   -26.453321c -6.26  -6.33c   +0.0000
iter: 185 00:32:14   -26.453321c -6.66  -6.54c   -0.0000
iter: 186 00:32:23   -26.453321c -7.39  -6.90c   -0.0000
iter: 187 00:32:31   -26.453321c -7.22  -6.80c   -0.0000
iter: 188 00:32:39   -26.453321c -6.97  -7.26c   +0.0000
iter: 189 00:32:48   -26.453321c -8.31c -7.61c   +0.0000

Occupied states converged after 190 e/g evaluations
Unoccupied states are not converged.

Converged after 189 iterations.

Dipole moment: (-0.000000, -0.000000, -0.477084) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000001)
   1 C  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)
   3 H  ( 0.000000,  0.000000,  0.000000)

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

Kinetic:        +24.039881
Potential:      -27.216433
External:        +0.000000
XC:             -23.656081
Entropy (-ST):   +0.000000
Local:           +0.379312
SIC:             +0.000000
--------------------------
Free energy:    -26.453321
Extrapolated:   -26.453321

Spin contamination: 0.000003 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.05963    1.00000    -27.05963    1.00000
    1    -16.11711    1.00000    -16.11711    1.00000
    2    -12.35775    1.00000    -12.35775    1.00000
    3    -11.07281    1.00000    -11.07281    1.00000
    4    -10.01622    1.00000    -10.01622    1.00000
    5     -6.40381    1.00000     -6.40381    1.00000
    6     -1.98637    0.00000     -1.98655    0.00000
    7      0.31602    0.00000      0.32365    0.00000
    8      3.91736    0.00000      3.88270    0.00000
    9      5.76859    0.00000      5.76285    0.00000
   10      9.65174    0.00000      9.66175    0.00000
   11      9.86615    0.00000      9.86598    0.00000
   12     12.07759    0.00000     12.06212    0.00000
   13     14.76584    0.00000     14.76692    0.00000
   14     14.99011    0.00000     14.94238    0.00000
   15     17.56345    0.00000     17.56198    0.00000

Fermi level: 3.94517

Gap: 1.845 eV
Transition (v -> c):
  (s=0, k=0, n=8, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=9, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                         18.353     0.024   0.0% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.001     0.001   0.0% |
 Communicate:                         0.599     0.599   0.0% |
 Hartree integrate/restrict:          0.250     0.250   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.996     0.041   0.0% |
  Communicate from 1D:                0.178     0.178   0.0% |
  Communicate from 2D:                0.161     0.161   0.0% |
  Communicate to 1D:                  0.135     0.135   0.0% |
  Communicate to 2D:                  0.182     0.182   0.0% |
  FFT 1D:                             0.101     0.101   0.0% |
  FFT 2D:                             0.198     0.198   0.0% |
 XC 3D grid:                         16.448    16.448   0.7% |
 vbar:                                0.036     0.036   0.0% |
LCAO initialization:                  1.377     1.012   0.0% |
 LCAO eigensolver:                    0.208     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.053     0.053   0.0% |
  Orbital Layouts:                    0.144     0.144   0.0% |
  Potential matrix:                   0.010     0.010   0.0% |
 LCAO to grid:                        0.062     0.062   0.0% |
 Set positions (LCAO WFS):            0.096     0.077   0.0% |
  Basic WFS set positions:            0.001     0.001   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.001     0.001   0.0% |
  ST tci:                             0.015     0.015   0.0% |
  mktci:                              0.003     0.003   0.0% |
SCF-cycle:                         2414.512     1.911   0.1% |
 Apply hamiltonian:                   1.504     1.504   0.1% |
 Density:                             0.095     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.077     0.077   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.015     0.015   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:         2393.461    61.834   2.5% ||
  Apply hamiltonian:                336.111   336.111  13.7% |----|
  Density:                           25.859     0.003   0.0% |
   Atomic density matrices:           1.186     1.186   0.0% |
   Mix:                              20.740    20.740   0.8% |
   Multipole moments:                 0.282     0.282   0.0% |
   Pseudo density:                    3.649     3.646   0.1% |
    Symmetrize density:               0.004     0.004   0.0% |
  Get Search Direction:             419.599   419.599  17.1% |------|
  Hamiltonian:                     1534.023     0.644   0.0% |
   Atomic:                            0.051     0.050   0.0% |
    XC Correction:                    0.001     0.001   0.0% |
   Calculate atomic Hamiltonians:     0.081     0.081   0.0% |
   Communicate:                      19.561    19.561   0.8% |
   Hartree integrate/restrict:       14.444    14.444   0.6% |
   New Kinetic Energy:               23.739    23.739   1.0% |
   Poisson:                          79.079     3.655   0.1% |
    Communicate from 1D:             12.900    12.900   0.5% |
    Communicate from 2D:             11.407    11.407   0.5% |
    Communicate to 1D:               11.741    11.741   0.5% |
    Communicate to 2D:               13.869    13.869   0.6% |
    FFT 1D:                           8.462     8.462   0.3% |
    FFT 2D:                          17.043    17.043   0.7% |
   XC 3D grid:                     1394.299  1394.299  57.0% |----------------------|
   vbar:                              2.124     2.124   0.1% |
  Orthonormalize:                    15.905     0.053   0.0% |
   Orthonormalize:                    0.175     0.000   0.0% |
    calc_s_matrix:                    0.045     0.045   0.0% |
    inverse-cholesky:                 0.036     0.036   0.0% |
    projections:                      0.001     0.001   0.0% |
    rotate_psi_s:                     0.092     0.092   0.0% |
   calc_s_matrix:                     3.668     3.668   0.1% |
   inverse-cholesky:                  3.425     3.425   0.1% |
   projections:                       0.113     0.113   0.0% |
   rotate_psi_s:                      8.471     8.471   0.3% |
  projections:                        0.130     0.130   0.0% |
 Hamiltonian:                         5.901     0.003   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
  Communicate:                        0.080     0.080   0.0% |
  Hartree integrate/restrict:         0.057     0.057   0.0% |
  New Kinetic Energy:                 0.066     0.066   0.0% |
  Poisson:                            0.342     0.015   0.0% |
   Communicate from 1D:               0.054     0.054   0.0% |
   Communicate from 2D:               0.047     0.047   0.0% |
   Communicate to 1D:                 0.054     0.054   0.0% |
   Communicate to 2D:                 0.061     0.061   0.0% |
   FFT 1D:                            0.037     0.037   0.0% |
   FFT 2D:                            0.075     0.075   0.0% |
  XC 3D grid:                         5.342     5.342   0.2% |
  vbar:                               0.010     0.010   0.0% |
 Subspace diag:                      11.639     0.000   0.0% |
  calc_h_matrix:                     11.534     0.066   0.0% |
   Apply hamiltonian:                11.469    11.469   0.5% |
  diagonalize:                        0.035     0.035   0.0% |
  rotate_psi:                         0.069     0.069   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               12.501    12.501   0.5% |
------------------------------------------------------------
Total:                                       2446.744 100.0%

Memory usage: 1.90 GiB
Date: Fri Sep 29 00:32:57 2023
