
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-63
Date:   Wed Jul 19 02:52:40 2023
Arch:   x86_64
Pid:    2170023
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/mom/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
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:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

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
  
    # Using partial waves for O as LCAO basis

  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
  
    # Using partial waves for C as LCAO basis

  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
  
    # Using partial waves for H as LCAO basis

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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1929.55 MiB
  Calculator: 248.68 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 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: 10
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 02:57:29   -13.702593  +0.70       c   +0.0000
iter:   2 03:01:33   -14.360621  +0.17       c   +0.0000
iter:   3 03:05:40   -14.693798  -0.62       c   +0.0000
iter:   4 03:09:22   -14.758751  -0.91       c   +0.0000
iter:   5 03:13:09   -14.843732  -0.39       c   +0.0000
iter:   6 03:17:13   -14.713965  +0.80       c   +0.0000
iter:   7 03:20:43   -14.929033  -0.23       c   +0.0000
iter:   8 03:24:26   -14.956643  -0.62       c   +0.0000
iter:   9 03:28:06   -14.947658  +0.69       c   +0.0000
iter:  10 03:31:30   -14.818432  +1.52       c   +0.0000
iter:  11 03:34:51   -14.974449  -0.38       c   -0.0000
iter:  12 03:37:14   -14.977212  -1.98       c   +0.0000
iter:  13 03:39:55   -14.976574c -0.34       c   +0.0000
iter:  14 03:42:55   -14.977434c -0.37       c   +0.0000
iter:  15 03:45:37   -14.967015  +0.39       c   +0.0000
iter:  16 03:48:19   -14.979894  -1.97       c   +0.0000
iter:  17 03:50:23   -14.980069  -2.73       c   +0.0000
iter:  18 03:52:37   -14.979869c -1.08       c   -0.0000
iter:  19 03:55:17   -14.977097c -0.16       c   -0.0000
iter:  20 03:57:06   -14.980259c -2.03       c   -0.0000
iter:  21 03:58:57   -14.980318c -3.27       c   -0.0000
iter:  22 04:01:20   -14.980324c -2.21       c   -0.0000
iter:  23 04:03:10   -14.980292c -1.78       c   -0.0000
iter:  24 04:05:01   -14.980294c -1.76       c   +0.0000
iter:  25 04:06:51   -14.980382c -3.66       c   +0.0000
iter:  26 04:08:42   -14.980383c -2.98       c   +0.0000
iter:  27 04:09:26   -14.980378c -2.55       c   +0.0000
iter:  28 04:11:16   -14.980326c -1.84       c   +0.0000
iter:  29 04:12:00   -14.980395c -3.69       c   +0.0000
iter:  30 04:13:34   -14.980396c -3.61       c   +0.0000
iter:  31 04:15:24   -14.980395c -3.06       c   +0.0000
iter:  32 04:17:14   -14.980370c -2.19       c   +0.0000
iter:  33 04:17:58   -14.980399c -3.48       c   +0.0000
iter:  34 04:18:41   -14.980400c -3.92       c   +0.0000
iter:  35 04:20:31   -14.980400c -3.36       c   +0.0000
iter:  36 04:22:07   -14.980395c -2.82       c   +0.0000
iter:  37 04:22:44   -14.980388c -2.50       c   +0.0000
iter:  38 04:23:22   -14.980403c -4.05       c   +0.0000
iter:  39 04:24:01   -14.980403c -5.18       c   +0.0000
iter:  40 04:24:39   -14.980403c -3.81       c   +0.0000
iter:  41 04:25:59   -14.980403c -3.78       c   +0.0000
iter:  42 04:27:20   -14.980402c -3.50       c   +0.0000
iter:  43 04:28:41   -14.980400c -3.11       c   +0.0000
iter:  44 04:29:19   -14.980404c -4.66       c   +0.0000
iter:  45 04:29:56   -14.980404c -4.61       c   +0.0000
iter:  46 04:31:18   -14.980401c -3.15       c   +0.0000
iter:  47 04:32:54   -14.980399c -2.86       c   +0.0000
iter:  48 04:34:30   -14.980400c -2.90       c   +0.0000
iter:  49 04:36:34   -14.980400c -2.77       c   +0.0000
iter:  50 04:38:08   -14.980406c -3.18       c   +0.0000
iter:  51 04:39:28   -14.980405c -3.01       c   +0.0000
iter:  52 04:41:17   -14.980396c -2.47       c   +0.0000
iter:  53 04:43:06   -14.980386c -2.25       c   +0.0000
iter:  54 04:44:27   -14.980411c -3.73       c   +0.0000
iter:  55 04:45:04   -14.980412c -4.86       c   +0.0000
iter:  56 04:46:26   -14.980409c -3.07       c   +0.0000
iter:  57 04:47:04   -14.980412c -3.43       c   +0.0000
iter:  58 04:47:43   -14.980413c -3.98       c   +0.0000
iter:  59 04:48:20   -14.980414c -4.86       c   +0.0000
iter:  60 04:48:59   -14.980414c -4.74       c   +0.0000
iter:  61 04:49:36   -14.980413c -3.55       c   +0.0000
iter:  62 04:50:15   -14.980414c -4.87       c   +0.0000
iter:  63 04:50:54   -14.980414c -5.05       c   +0.0000
iter:  64 04:51:33   -14.980414c -4.70       c   +0.0000
iter:  65 04:52:55   -14.980413c -3.58       c   +0.0000
iter:  66 04:53:34   -14.980414c -5.06       c   +0.0000
iter:  67 04:54:12   -14.980414c -5.73       c   +0.0000
iter:  68 04:54:50   -14.980414c -5.01       c   +0.0000
iter:  69 04:55:28   -14.980414c -4.20       c   +0.0000
iter:  70 04:56:07   -14.980414c -4.99       c   +0.0000
iter:  71 04:56:45   -14.980414c -5.59       c   +0.0000
iter:  72 04:57:22   -14.980414c -4.50       c   +0.0000
iter:  73 04:58:42   -14.980414c -4.44       c   +0.0000
iter:  74 04:59:21   -14.980414c -5.20       c   +0.0000
iter:  75 05:00:00   -14.980414c -6.38       c   +0.0000
iter:  76 05:00:38   -14.980414c -5.42       c   +0.0000
iter:  77 05:01:59   -14.980414c -5.15       c   +0.0000
iter:  78 05:02:37   -14.980414c -5.36       c   +0.0000
iter:  79 05:03:59   -14.980414c -5.03       c   +0.0000
iter:  80 05:04:40   -14.980414c -5.95       c   +0.0000
iter:  81 05:05:20   -14.980414c -5.25       c   +0.0000
iter:  82 05:05:58   -14.980414c -4.97       c   +0.0000
iter:  83 05:06:38   -14.980414c -4.55       c   +0.0000
iter:  84 05:08:02   -14.980414c -4.92       c   +0.0000
iter:  85 05:08:54   -14.980414c -4.44       c   +0.0000
iter:  86 05:09:32   -14.980414c -5.90       c   +0.0000
iter:  87 05:10:12   -14.980414c -6.03       c   +0.0000
iter:  88 05:10:52   -14.980414c -5.53       c   +0.0000
iter:  89 05:11:29   -14.980414c -4.51       c   +0.0000
iter:  90 05:12:51   -14.980414c -5.43       c   +0.0000
iter:  91 05:14:15   -14.980414c -5.02       c   +0.0000
iter:  92 05:14:55   -14.980414c -5.35       c   +0.0000
iter:  93 05:15:32   -14.980414c -5.38       c   +0.0000
iter:  94 05:16:10   -14.980414c -6.38       c   +0.0000
iter:  95 05:16:50   -14.980414c -6.47       c   +0.0000
iter:  96 05:17:22   -14.980414c -5.75       c   +0.0000
iter:  97 05:18:45   -14.980414c -4.71       c   +0.0000
iter:  98 05:20:08   -14.980414c -6.05       c   +0.0000
iter:  99 05:20:48   -14.980414c -5.33       c   +0.0000
iter: 100 05:22:39   -14.980414c -5.21       c   +0.0000
iter: 101 05:23:18   -14.980414c -5.81       c   +0.0000
iter: 102 05:23:56   -14.980414c -6.59       c   +0.0000
iter: 103 05:24:33   -14.980414c -6.76       c   +0.0000
iter: 104 05:25:12   -14.980414c -6.05       c   +0.0000
iter: 105 05:25:50   -14.980414c -6.03       c   +0.0000
iter: 106 05:27:10   -14.980414c -6.00       c   +0.0000
iter: 107 05:29:02   -14.980414c -5.42       c   +0.0000
iter: 108 05:29:43   -14.980414c -3.97       c   +0.0000
iter: 109 05:30:22   -14.980414c -6.24       c   +0.0000
iter: 110 05:31:01   -14.980414c -6.93       c   +0.0000
iter: 111 05:31:39   -14.980414c -5.62       c   +0.0000
iter: 112 05:33:14   -14.980414c -4.99       c   +0.0000
iter: 113 05:33:51   -14.980414c -5.49       c   +0.0000
iter: 114 05:35:43   -14.980414c -4.76       c   +0.0000
iter: 115 05:36:35   -14.980414c -5.07       c   +0.0000
iter: 116 05:37:13   -14.980414c -4.20       c   +0.0000
iter: 117 05:38:48   -14.980414c -4.85       c   +0.0000
iter: 118 05:39:54   -14.980414c -5.03       c   +0.0000
iter: 119 05:40:34   -14.980414c -5.73       c   +0.0000
iter: 120 05:42:23   -14.980414c -4.46       c   +0.0000
iter: 121 05:43:02   -14.980414c -5.12       c   +0.0000
iter: 122 05:44:52   -14.980414c -4.67       c   +0.0000
iter: 123 05:45:30   -14.980414c -6.47       c   +0.0000
iter: 124 05:47:20   -14.980414c -4.65       c   +0.0000
iter: 125 05:47:59   -14.980414c -5.44       c   +0.0000
iter: 126 05:49:50   -14.980414c -4.49       c   +0.0000
iter: 127 05:50:27   -14.980414c -6.22       c   +0.0000
iter: 128 05:52:14   -14.980414c -4.44       c   +0.0000
iter: 129 05:52:54   -14.980414c -6.39       c   +0.0000
iter: 130 05:54:01   -14.980414c -4.52       c   +0.0000
iter: 131 05:55:36   -14.980414c -6.48       c   +0.0000
iter: 132 05:56:13   -14.980414c -5.89       c   +0.0000
iter: 133 05:56:53   -14.980414c -6.27       c   +0.0000
iter: 134 05:58:41   -14.980414c -5.59       c   +0.0000
iter: 135 06:00:02   -14.980414c -5.50       c   +0.0000
iter: 136 06:01:23   -14.980414c -4.27       c   +0.0000
iter: 137 06:02:46   -14.980414c -6.32       c   +0.0000
iter: 138 06:03:24   -14.980414c -4.89       c   +0.0000
iter: 139 06:04:29   -14.980414c -5.12       c   +0.0000
iter: 140 06:05:07   -14.980414c -6.07       c   +0.0000
iter: 141 06:06:56   -14.980414c -4.21       c   +0.0000
iter: 142 06:07:28   -14.980414c -5.71       c   +0.0000
iter: 143 06:08:24   -14.980414c -4.58       c   +0.0000
iter: 144 06:09:57   -14.980414c -7.91c      c   +0.0000

Occupied states converged after 511 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  06:10:06  -16.573509     3.3e+00
iter:   2  06:10:18  -16.628523     2.3e+00
iter:   3  06:10:32  -16.719514     3.3e+00
iter:   4  06:10:45  -16.747197     2.8e+00
iter:   5  06:10:58  -16.747812     2.6e+00
iter:   6  06:11:11  -16.740005     7.7e-01
iter:   7  06:11:24  -16.727494     1.6e+00
iter:   8  06:11:37  -16.729150     6.9e+00
iter:   9  06:11:51  -16.739489     1.7e+00
iter:  10  06:12:03  -16.754771     8.5e-01
iter:  11  06:12:17  -16.764204     2.9e+00
iter:  12  06:12:30  -16.767335     6.3e+00
iter:  13  06:12:43  -16.766898     2.9e+00
iter:  14  06:12:56  -16.765240     5.7e-01
iter:  15  06:13:10  -16.764818     3.2e+00
iter:  16  06:13:23  -16.744093     5.6e+01
iter:  17  06:13:36  -16.763347     1.0e+01
iter:  18  06:13:49  -16.766048     4.8e+00
iter:  19  06:14:03  -16.768408     2.0e+00
iter:  20  06:14:16  -16.768246     9.7e-01
iter:  21  06:14:29  -16.763786     1.1e+01
iter:  22  06:14:42  -16.762772     9.0e+00
iter:  23  06:14:56  -16.764677     5.0e-01
iter:  24  06:15:08  -16.766134     6.3e-01
iter:  25  06:15:22  -16.766643     1.0e+00
iter:  26  06:15:35  -16.755266     2.3e+01
iter:  27  06:15:48  -16.762997     8.5e-01
iter:  28  06:16:02  -16.765135     1.6e+00
iter:  29  06:16:15  -16.765698     1.6e+00
iter:  30  06:16:29  -16.760668     1.3e+01
iter:  31  06:16:42  -16.765840     1.9e+00
iter:  32  06:16:56  -16.767346     1.8e-01
iter:  33  06:17:10  -16.767339     7.9e-01
iter:  34  06:17:23  -16.767175     3.4e-01
iter:  35  06:17:36  -16.764727     5.3e+00
iter:  36  06:17:49  -16.767217     9.6e-02
iter:  37  06:18:03  -16.767097     9.6e-01
iter:  38  06:18:16  -16.767298     1.5e-01
iter:  39  06:18:29  -16.764803     4.9e+00
iter:  40  06:18:42  -16.767113     4.2e-01
iter:  41  06:18:55  -16.767418     5.6e-01
iter:  42  06:19:09  -16.767258     7.7e-01
iter:  43  06:19:22  -16.763000     1.0e+01
iter:  44  06:19:35  -16.766967     2.9e-01
iter:  45  06:19:48  -16.767189     3.4e-01
iter:  46  06:20:01  -16.766876     3.8e-01
iter:  47  06:20:14  -16.763498     7.4e+00
iter:  48  06:20:27  -16.765781     2.1e+00
iter:  49  06:20:41  -16.766523     5.8e-01
iter:  50  06:20:54  -16.766426     7.5e-01
iter:  51  06:21:08  -16.755681     2.7e+01
iter:  52  06:21:20  -16.765601     1.2e+00
iter:  53  06:21:34  -16.766071     9.1e-01
iter:  54  06:21:48  -16.765837     1.4e+00
iter:  55  06:22:00  -16.765571     1.5e+00
iter:  56  06:22:14  -16.759997     1.3e+01
iter:  57  06:22:27  -16.765657     6.4e-01
iter:  58  06:22:40  -16.765549     1.5e+00
iter:  59  06:22:53  -16.765344     1.3e+00
iter:  60  06:23:07  -16.752681     3.2e+01
iter:  61  06:23:20  -16.765201     1.4e+00
iter:  62  06:23:33  -16.766296     5.2e-02
iter:  63  06:23:46  -16.766304     2.6e-01
iter:  64  06:23:59  -16.765872     5.0e-01
iter:  65  06:24:13  -16.754489     2.6e+01
iter:  66  06:24:26  -16.765072     1.5e+00
iter:  67  06:24:39  -16.766040     5.3e-02
iter:  68  06:24:53  -16.765791     5.3e-01
iter:  69  06:25:06  -16.764454     3.3e+00
iter:  70  06:25:19  -16.764982     8.1e-01
iter:  71  06:25:32  -16.765061     8.3e-01
iter:  72  06:25:45  -16.765152     7.8e-01
iter:  73  06:25:58  -16.759056     1.5e+01
iter:  74  06:26:11  -16.765006     3.0e-01
iter:  75  06:26:24  -16.765119     5.7e-01
iter:  76  06:26:38  -16.765099     8.4e-02
iter:  77  06:26:51  -16.764612     1.0e+00
iter:  78  06:27:04  -16.765039     2.4e-01
iter:  79  06:27:18  -16.764784     2.3e-01
iter:  80  06:27:30  -16.764351     7.1e-01
iter:  81  06:27:44  -16.764036     7.3e-01
iter:  82  06:27:57  -16.762420     3.6e+00
iter:  83  06:28:10  -16.762241     2.9e+00
iter:  84  06:28:24  -16.763690     2.5e-01
iter:  85  06:28:37  -16.763650     3.1e-01
iter:  86  06:28:50  -16.762619     1.0e+00
iter:  87  06:29:03  -16.761749     2.2e+00
iter:  88  06:29:16  -16.752937     1.9e+01
iter:  89  06:29:30  -16.761770     2.7e-01
iter:  90  06:29:43  -16.762001     3.6e-01
iter:  91  06:29:57  -16.761192     1.5e+00
iter:  92  06:30:09  -16.752782     2.2e+01
iter:  93  06:30:23  -16.760275     1.3e+00
iter:  94  06:30:36  -16.760925     5.0e-02
iter:  95  06:30:49  -16.760490     7.8e-01
iter:  96  06:31:02  -16.759652     5.2e-01
iter:  97  06:31:16  -16.745015     3.3e+01
iter:  98  06:31:29  -16.758487     1.1e+00
iter:  99  06:31:42  -16.759157     2.3e-02
iter: 100  06:31:54  -16.758475     1.1e+00

LUMO did not converged after 100 iterations

Converged after 144 iterations.

Dipole moment: (-0.000033, -0.002503, -0.429594) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.507092)
   1 C  ( 0.000000,  0.000000,  0.010084)
   2 H  ( 0.000000,  0.000000, -0.063883)
   3 H  ( 0.000000,  0.000000, -0.063879)

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

Kinetic:        +16.786038
Potential:      -19.389651
External:        +0.000000
XC:             -12.739182
Entropy (-ST):   +0.000000
Local:           +0.362380
SIC:             +0.000000
--------------------------
Free energy:    -14.980414
Extrapolated:   -14.980414

Spin contamination: 0.970962 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.44039    1.00000    -32.27672    1.00000
    1    -19.57167    1.00000    -20.00028    1.00000
    2    -16.06944    1.00000    -17.06918    1.00000
    3    -15.49941    1.00000    -15.97697    1.00000
    4    -14.47884    1.00000    -14.77832    1.00000
    5     -1.61975    1.00000    -12.09824    1.00000
    6    -10.10446    0.00000     -6.68116    0.00000
    7     -6.63046    0.00000     -1.73712    0.00000
    8     -2.17869    0.00000     -0.76975    0.00000
    9     -1.14392    0.00000     -0.57134    0.00000
   10     -0.83389    0.00000      0.08561    0.00000
   11     -0.45379    0.00000      0.26208    0.00000
   12     -0.14046    0.00000      0.57546    0.00000
   13     -0.11049    0.00000      0.58609    0.00000
   14     -0.00083    0.00000      0.60287    0.00000
   15      0.00420    0.00000      0.65920    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.802     1.802   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.070     0.051   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.601     0.601   0.0% |
 Hartree integrate/restrict:                 1.085     1.085   0.0% |
 Poisson:                                    4.623     0.212   0.0% |
  Communicate from 1D:                       0.682     0.682   0.0% |
  Communicate from 2D:                       0.643     0.643   0.0% |
  Communicate to 1D:                         0.635     0.635   0.0% |
  Communicate to 2D:                         0.901     0.901   0.0% |
  FFT 1D:                                    0.559     0.559   0.0% |
  FFT 2D:                                    0.990     0.990   0.0% |
 XC 3D grid:                                18.618    18.618   0.1% |
 vbar:                                       0.088     0.088   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               13845.130    21.567   0.2% |
 Apply hamiltonian:                         10.990    10.990   0.1% |
 Density:                                    0.890     0.000   0.0% |
  Atomic density matrices:                   0.085     0.085   0.0% |
  Mix:                                       0.642     0.642   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.109     0.109   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               13786.437   236.415   1.7% ||
  Apply hamiltonian:                        54.546    54.546   0.4% |
  Density:                                  12.283     0.001   0.0% |
   Atomic density matrices:                  0.526     0.526   0.0% |
   Mix:                                      9.668     9.668   0.1% |
   Multipole moments:                        0.449     0.449   0.0% |
   Pseudo density:                           1.641     1.640   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   4718.584  4718.584  33.9% |-------------|
  Hamiltonian:                             206.007     0.261   0.0% |
   Atomic:                                   0.004     0.004   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.029     0.029   0.0% |
   Communicate:                              4.736     4.736   0.0% |
   Hartree integrate/restrict:               6.699     6.699   0.0% |
   New Kinetic Energy:                      20.738    20.738   0.1% |
   Poisson:                                 35.261     1.470   0.0% |
    Communicate from 1D:                     5.637     5.637   0.0% |
    Communicate from 2D:                     5.065     5.065   0.0% |
    Communicate to 1D:                       5.252     5.252   0.0% |
    Communicate to 2D:                       6.307     6.307   0.0% |
    FFT 1D:                                  3.836     3.836   0.0% |
    FFT 2D:                                  7.694     7.694   0.1% |
   XC 3D grid:                             137.643   137.643   1.0% |
   vbar:                                     0.636     0.636   0.0% |
  Inner loop:                             8299.465   209.349   1.5% ||
   Energy and gradients:                  1653.261    19.056   0.1% |
    Unitary gradients:                      85.411    85.411   0.6% |
    e/g grid calculations:                1548.794    42.400   0.3% |
     Apply hamiltonian:                   1506.394  1506.394  10.8% |---|
   Unitary matrix:                           0.632     0.632   0.0% |
   Update Kohn-Sham energy:               6436.222     1.230   0.0% |
    Density:                               353.205     0.069   0.0% |
     Atomic density matrices:               36.347    36.347   0.3% |
     Mix:                                  258.300   258.300   1.9% ||
     Multipole moments:                     13.915    13.915   0.1% |
     Pseudo density:                        44.573    44.540   0.3% |
      Symmetrize density:                    0.033     0.033   0.0% |
    Hamiltonian:                          6081.787     4.769   0.0% |
     Atomic:                                 0.627     0.625   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.961     0.961   0.0% |
     Communicate:                          133.137   133.137   1.0% |
     Hartree integrate/restrict:           182.437   182.437   1.3% ||
     New Kinetic Energy:                   589.033   589.033   4.2% |-|
     Poisson:                              941.161    38.077   0.3% |
      Communicate from 1D:                 150.046   150.046   1.1% |
      Communicate from 2D:                 138.568   138.568   1.0% |
      Communicate to 1D:                   135.240   135.240   1.0% |
      Communicate to 2D:                   171.612   171.612   1.2% |
      FFT 1D:                              105.294   105.294   0.8% |
      FFT 2D:                              202.324   202.324   1.5% ||
     XC 3D grid:                          4212.067  4212.067  30.3% |-----------|
     vbar:                                  17.594    17.594   0.1% |
  LUMO gradient:                           177.064    40.849   0.3% |
   Apply hamiltonian:                      136.216   136.216   1.0% |
  Orthonormalize:                           82.073     0.246   0.0% |
   Orthonormalize:                           0.478     0.000   0.0% |
    calc_s_matrix:                           0.116     0.116   0.0% |
    inverse-cholesky:                        0.159     0.159   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.202     0.202   0.0% |
   calc_s_matrix:                           19.002    19.002   0.1% |
   inverse-cholesky:                        28.979    28.979   0.2% |
   projections:                              0.712     0.712   0.0% |
   rotate_psi_s:                            32.656    32.656   0.2% |
 Hamiltonian:                               12.836     0.003   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.302     0.302   0.0% |
  Hartree integrate/restrict:                0.397     0.397   0.0% |
  New Kinetic Energy:                        1.314     1.314   0.0% |
  Poisson:                                   2.188     0.082   0.0% |
   Communicate from 1D:                      0.366     0.366   0.0% |
   Communicate from 2D:                      0.281     0.281   0.0% |
   Communicate to 1D:                        0.332     0.332   0.0% |
   Communicate to 2D:                        0.350     0.350   0.0% |
   FFT 1D:                                   0.279     0.279   0.0% |
   FFT 2D:                                   0.497     0.497   0.0% |
  XC 3D grid:                                8.576     8.576   0.1% |
  vbar:                                      0.057     0.057   0.0% |
 Inner loop:                                12.022     0.426   0.0% |
  Energy and gradients:                      2.199     0.032   0.0% |
   Unitary gradients:                        0.131     0.131   0.0% |
   e/g grid calculations:                    2.036     0.080   0.0% |
    Apply hamiltonian:                       1.957     1.957   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   9.397     0.001   0.0% |
   Density:                                  0.584     0.000   0.0% |
    Atomic density matrices:                 0.179     0.179   0.0% |
    Mix:                                     0.356     0.356   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.023     0.023   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              8.812     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.218     0.218   0.0% |
    Hartree integrate/restrict:              0.285     0.285   0.0% |
    New Kinetic Energy:                      0.840     0.840   0.0% |
    Poisson:                                 1.426     0.086   0.0% |
     Communicate from 1D:                    0.262     0.262   0.0% |
     Communicate from 2D:                    0.222     0.222   0.0% |
     Communicate to 1D:                      0.197     0.197   0.0% |
     Communicate to 2D:                      0.258     0.258   0.0% |
     FFT 1D:                                 0.151     0.151   0.0% |
     FFT 2D:                                 0.248     0.248   0.0% |
    XC 3D grid:                              6.016     6.016   0.0% |
    vbar:                                    0.023     0.023   0.0% |
 Orthonormalize:                             0.386     0.000   0.0% |
  Orthonormalize:                            0.386     0.000   0.0% |
   calc_s_matrix:                            0.098     0.098   0.0% |
   inverse-cholesky:                         0.114     0.114   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.173     0.173   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.491    32.491   0.2% |
-------------------------------------------------------------------
Total:                                             13904.494 100.0%

Memory usage: 2.18 GiB
Date: Wed Jul 19 06:32:13 2023
