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

User:   aes38@compute-63
Date:   Wed Jul 19 02:52:39 2023
Arch:   x86_64
Pid:    2169991
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/mom/secondext
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: 1929.13 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
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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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 02:56:09   -14.822789  +0.61       c   +0.0000
iter:   2 02:58:56   -15.365402  +0.11       c   +0.0000
iter:   3 03:01:43   -15.640506  -0.66       c   +0.0000
iter:   4 03:04:11   -15.679738  -1.09       c   +0.0000
iter:   5 03:06:58   -15.706202  -0.65       c   -0.0000
iter:   6 03:09:44   -15.702479  -0.12       c   +0.0000
iter:   7 03:12:10   -15.726684  -0.83       c   -0.0000
iter:   8 03:14:16   -15.732150  -0.91       c   +0.0000
iter:   9 03:16:20   -15.724710  +0.42       c   +0.0000
iter:  10 03:18:25   -15.725278  +0.46       c   +0.0000
iter:  11 03:20:11   -15.737802  -1.04       c   +0.0000
iter:  12 03:21:56   -15.738309  -1.09       c   +0.0000
iter:  13 03:23:59   -15.737571c -0.43       c   +0.0000
iter:  14 03:25:46   -15.738418c -0.59       c   +0.0000
iter:  15 03:27:31   -15.708893  +0.85       c   +0.0000
iter:  16 03:29:18   -15.739887  -1.76       c   +0.0000
iter:  17 03:30:45   -15.740055  -2.80       c   +0.0000
iter:  18 03:32:30   -15.739963c -1.19       c   +0.0000
iter:  19 03:34:14   -15.738719c -0.45       c   +0.0000
iter:  20 03:35:40   -15.740223c -2.14       c   +0.0000
iter:  21 03:37:08   -15.740255c -3.04       c   +0.0000
iter:  22 03:38:34   -15.740257c -2.46       c   +0.0000
iter:  23 03:40:01   -15.740227c -1.95       c   -0.0000
iter:  24 03:41:25   -15.740276c -3.25       c   +0.0000
iter:  25 03:42:51   -15.740279c -3.86       c   +0.0000
iter:  26 03:44:17   -15.740270c -2.56       c   +0.0000
iter:  27 03:45:43   -15.740279c -3.17       c   +0.0000
iter:  28 03:46:31   -15.740282c -4.51       c   +0.0000
iter:  29 03:47:21   -15.740282c -4.38       c   +0.0000
iter:  30 03:48:09   -15.740282c -4.13       c   +0.0000
iter:  31 03:48:58   -15.740275c -2.76       c   +0.0000
iter:  32 03:49:47   -15.740282c -4.65       c   +0.0000
iter:  33 03:50:36   -15.740282c -6.02       c   +0.0000
iter:  34 03:51:23   -15.740283c -5.05       c   +0.0000
iter:  35 03:52:07   -15.740282c -4.45       c   +0.0000
iter:  36 03:52:51   -15.740283c -5.41       c   +0.0000
iter:  37 03:53:35   -15.740283c -6.19       c   +0.0000
iter:  38 03:54:19   -15.740283c -5.06       c   +0.0000
iter:  39 03:55:03   -15.740282c -4.61       c   +0.0000
iter:  40 03:55:48   -15.740283c -5.80       c   +0.0000
iter:  41 03:56:32   -15.740283c -6.12       c   +0.0000
iter:  42 03:57:17   -15.740283c -5.62       c   +0.0000
iter:  43 03:58:01   -15.740283c -4.94       c   +0.0000
iter:  44 03:58:46   -15.740283c -5.14       c   +0.0000
iter:  45 03:59:30   -15.740283c -6.55       c   +0.0000
iter:  46 04:00:14   -15.740283c -5.99       c   +0.0000
iter:  47 04:00:59   -15.740283c -5.68       c   +0.0000
iter:  48 04:01:43   -15.740283c -4.83       c   +0.0000
iter:  49 04:02:27   -15.740283c -6.27       c   +0.0000
iter:  50 04:03:12   -15.740283c -6.52       c   +0.0000
iter:  51 04:03:56   -15.740283c -5.92       c   +0.0000
iter:  52 04:04:56   -15.740283c -4.94       c   +0.0000
iter:  53 04:05:39   -15.740283c -5.87       c   +0.0000
iter:  54 04:06:39   -15.740283c -5.33       c   +0.0000
iter:  55 04:07:39   -15.740283c -5.40       c   +0.0000
iter:  56 04:08:23   -15.740283c -5.13       c   +0.0000
iter:  57 04:09:06   -15.740283c -5.84       c   +0.0000
iter:  58 04:09:50   -15.740283c -5.63       c   +0.0000
iter:  59 04:10:34   -15.740283c -5.13       c   +0.0000
iter:  60 04:12:08   -15.740283c -4.68       c   +0.0000
iter:  61 04:12:52   -15.740283c -4.67       c   +0.0000
iter:  62 04:13:36   -15.740283c -6.29       c   +0.0000
iter:  63 04:14:21   -15.740283c -7.17       c   +0.0000
iter:  64 04:15:21   -15.740283c -5.66       c   +0.0000
iter:  65 04:16:38   -15.740283c -6.38       c   +0.0000
iter:  66 04:17:23   -15.740283c -7.11       c   +0.0000
iter:  67 04:18:56   -15.740283c -4.53       c   -0.0000
iter:  68 04:19:41   -15.740283c -5.91       c   -0.0000
iter:  69 04:20:25   -15.740283c -4.80       c   -0.0000
iter:  70 04:23:30   -14.659204  +2.39       c   -0.0000
iter:  71 04:25:47   -15.555023  +1.63       c   -0.0000
iter:  72 04:28:34   -15.433846  +1.85       c   -0.0000
iter:  73 04:30:51   -15.735002  -0.19       c   +0.0000
iter:  74 04:33:08   -15.613765  +1.47       c   -0.0000
iter:  75 04:35:41   -15.738739  -0.51       c   -0.0000
iter:  76 04:37:01   -15.739943  -1.31       c   -0.0000
iter:  77 04:38:51   -15.740201c -1.95       c   -0.0000
iter:  78 04:40:27   -15.740248c -2.38       c   -0.0000
iter:  79 04:42:15   -15.740235c -2.09       c   -0.0000
iter:  80 04:43:50   -15.740214c -1.84       c   -0.0000
iter:  81 04:45:11   -15.740271c -2.85       c   -0.0000
iter:  82 04:46:32   -15.740279c -3.79       c   -0.0000
iter:  83 04:48:22   -15.740278c -3.14       c   -0.0000
iter:  84 04:49:43   -15.740273c -2.67       c   -0.0000
iter:  85 04:50:21   -15.740282c -4.41       c   -0.0000
iter:  86 04:51:42   -15.740282c -4.19       c   -0.0000
iter:  87 04:53:03   -15.740282c -4.20       c   -0.0000
iter:  88 04:54:24   -15.740282c -3.61       c   -0.0000
iter:  89 04:55:01   -15.740283c -5.89       c   +0.0000
iter:  90 04:56:22   -15.740282c -4.63       c   +0.0000
iter:  91 04:57:00   -15.740283c -4.69       c   +0.0000
iter:  92 04:57:39   -15.740282c -4.31       c   +0.0000
iter:  93 04:58:16   -15.740283c -5.43       c   +0.0000
iter:  94 04:58:53   -15.740283c -5.28       c   +0.0000
iter:  95 04:59:59   -15.740282c -4.14       c   +0.0000
iter:  96 05:00:37   -15.740283c -4.87       c   +0.0000
iter:  97 05:01:29   -15.740282c -4.43       c   -0.0000
iter:  98 05:02:36   -15.740283c -5.19       c   +0.0000
iter:  99 05:03:14   -15.740283c -4.76       c   -0.0000
iter: 100 05:04:21   -15.740283c -5.05       c   +0.0000
iter: 101 05:04:59   -15.740283c -5.86       c   +0.0000
iter: 102 05:05:34   -15.740283c -4.99       c   +0.0000
iter: 103 05:07:22   -15.740090c -1.46       c   +0.0000
iter: 104 05:09:12   -15.740283c -5.42       c   +0.0000
iter: 105 05:10:04   -15.740283c -4.83       c   +0.0000
iter: 106 05:10:56   -15.740282c -4.37       c   +0.0000
iter: 107 05:12:01   -15.740283c -6.45       c   +0.0000
iter: 108 05:12:39   -15.740283c -5.22       c   +0.0000
iter: 109 05:13:31   -15.740283c -4.63       c   +0.0000
iter: 110 05:14:36   -15.740283c -5.58       c   +0.0000
iter: 111 05:15:13   -15.740283c -6.08       c   +0.0000
iter: 112 05:15:52   -15.740283c -6.89       c   +0.0000
iter: 113 05:17:11   -15.740282c -4.07       c   +0.0000
iter: 114 05:18:30   -15.740281c -3.48       c   +0.0000
iter: 115 05:19:51   -15.740270c -2.50       c   +0.0000
iter: 116 05:21:11   -15.740283c -5.94       c   +0.0000
iter: 117 05:21:49   -15.740283c -6.29       c   +0.0000
iter: 118 05:23:08   -15.740283c -5.32       c   +0.0000
iter: 119 05:24:01   -15.740283c -6.26       c   +0.0000
iter: 120 05:24:41   -15.740283c -5.11       c   +0.0000
iter: 121 05:26:00   -15.740282c -3.79       c   +0.0000
iter: 122 05:27:22   -15.740283c -5.06       c   +0.0000
iter: 123 05:28:28   -15.740283c -4.92       c   +0.0000
iter: 124 05:29:48   -15.740283c -6.11       c   +0.0000
iter: 125 05:30:27   -15.740283c -5.56       c   +0.0000
iter: 126 05:31:19   -15.740283c -4.85       c   +0.0000
iter: 127 05:32:25   -15.740283c -6.16       c   +0.0000
iter: 128 05:33:03   -15.740283c -6.40       c   +0.0000
iter: 129 05:34:24   -15.740279c -3.04       c   +0.0000
iter: 130 05:35:45   -15.740283c -4.93       c   +0.0000
iter: 131 05:36:53   -15.740283c -6.02       c   +0.0000
iter: 132 05:38:14   -15.740283c -6.54       c   +0.0000
iter: 133 05:38:52   -15.740283c -6.31       c   +0.0000
iter: 134 05:39:30   -15.740283c -8.02c      c   +0.0000

Occupied states converged after 403 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  05:39:40  -15.971513     3.4e+00
iter:   2  05:39:56  -16.018767     2.2e+00
iter:   3  05:40:13  -16.062253     1.5e+02
iter:   4  05:40:28  -16.120283     2.5e+01
iter:   5  05:40:42  -16.102899     4.7e+00
iter:   6  05:40:58  -16.056719     6.6e+01
iter:   7  05:41:13  -16.068963     2.2e+01
iter:   8  05:41:27  -15.973816     3.4e+02
iter:   9  05:41:43  -16.010946     2.6e+02
iter:  10  05:42:00  -16.057599     2.5e+02
iter:  11  05:42:16  -16.145130     4.5e+00
iter:  12  05:42:32  -16.137546     3.4e+00
iter:  13  05:42:47  -15.924783     6.1e+02
iter:  14  05:43:03  -15.993429     4.0e+02
iter:  15  05:43:19  -16.118942     4.8e+01
iter:  16  05:43:34  -16.136376     1.2e+01
iter:  17  05:43:49  -16.140814     7.1e+00
iter:  18  05:44:04  -16.141830     4.6e+00
iter:  19  05:44:20  -16.092269     1.4e+02
iter:  20  05:44:35  -16.135738     1.8e+01
iter:  21  05:44:50  -16.139519     7.7e+00
iter:  22  05:45:05  -16.132464     2.5e+01
iter:  23  05:45:20  -16.110619     7.7e+01
iter:  24  05:45:36  -15.994996     3.3e+02
iter:  25  05:45:51  -16.120821     1.5e+01
iter:  26  05:46:06  -16.129569     1.1e+01
iter:  27  05:46:21  -16.133051     2.2e+00
iter:  28  05:46:35  -16.124553     1.4e+01
iter:  29  05:46:51  -16.096201     8.4e+01
iter:  30  05:47:07  -16.127330     4.3e+00
iter:  31  05:47:22  -16.129524     1.2e-01
iter:  32  05:47:38  -16.127753     4.6e+00
iter:  33  05:47:53  -16.124686     5.9e+00
iter:  34  05:48:08  -16.105869     4.9e+01
iter:  35  05:48:24  -16.122538     1.2e+00
iter:  36  05:48:39  -16.123469     1.4e+00
iter:  37  05:48:56  -16.121640     5.1e+00
iter:  38  05:49:13  -16.102958     5.5e+01
iter:  39  05:49:29  -16.121329     1.9e+00
iter:  40  05:49:44  -16.122049     2.7e-01
iter:  41  05:50:00  -16.120454     3.5e+00
iter:  42  05:50:15  -16.119725     2.7e+00
iter:  43  05:50:31  -16.109595     2.6e+01
iter:  44  05:50:46  -16.118229     5.4e-01
iter:  45  05:51:01  -16.118421     1.1e+00
iter:  46  05:51:17  -16.117852     1.4e+00
iter:  47  05:51:34  -16.111409     1.8e+01
iter:  48  05:51:50  -16.117304     8.6e-01
iter:  49  05:52:07  -16.117549     1.5e-01
iter:  50  05:52:22  -16.116755     1.0e+00
iter:  51  05:52:36  -16.115742     1.5e+00
iter:  52  05:52:51  -16.112274     4.0e+00
iter:  53  05:53:07  -16.112879     5.8e-01
iter:  54  05:53:21  -16.113223     1.8e-01
iter:  55  05:53:38  -16.112687     1.6e-01
iter:  56  05:53:54  -16.108273     9.9e+00
iter:  57  05:54:10  -16.111763     3.8e-01
iter:  58  05:54:25  -16.111741     2.4e-01
iter:  59  05:54:41  -16.111398     6.4e-01
iter:  60  05:54:55  -16.109558     4.5e+00
iter:  61  05:55:11  -16.110714     4.5e-01
iter:  62  05:55:27  -16.110527     2.3e-01
iter:  63  05:55:43  -16.109814     7.7e-01
iter:  64  05:55:58  -16.107692     3.2e+00
iter:  65  05:56:13  -16.094274     3.2e+01
iter:  66  05:56:29  -16.104746     6.7e-01
iter:  67  05:56:44  -16.102968     6.1e+00
iter:  68  05:57:00  -16.096772     1.8e+01
iter:  69  05:57:16  -16.090088     2.7e+01
iter:  70  05:57:31  -16.094090     4.0e+00
iter:  71  05:57:46  -16.094179     1.9e+00
iter:  72  05:58:02  -16.091393     4.6e+00
iter:  73  05:58:17  -16.045513     1.2e+02
iter:  74  05:58:33  -16.087560     6.5e+00
iter:  75  05:58:47  -16.090278     7.1e-01
iter:  76  05:59:02  -16.088462     1.9e+00
iter:  77  05:59:19  -16.080605     1.7e+01
iter:  78  05:59:34  -16.082018     4.7e+00
iter:  79  05:59:49  -16.083805     7.3e-01
iter:  80  06:00:03  -16.083647     5.0e-01
iter:  81  06:00:19  -16.078222     1.3e+01
iter:  82  06:00:34  -16.078809     4.3e+00
iter:  83  06:00:49  -16.079311     1.9e+00
iter:  84  06:01:04  -16.079547     1.1e+00
iter:  85  06:01:19  -16.078084     1.2e+00
iter:  86  06:01:35  -16.071085     1.7e+01
iter:  87  06:01:50  -16.077207     9.6e-01
iter:  88  06:02:06  -16.077443     3.0e-02
iter:  89  06:02:22  -16.076228     1.1e+00
iter:  90  06:02:38  -16.075244     1.1e+00
iter:  91  06:02:54  -16.047993     7.6e+01
iter:  92  06:03:08  -16.073128     1.1e+00
iter:  93  06:03:23  -16.073594     1.4e-01
iter:  94  06:03:39  -16.072428     2.4e+00
iter:  95  06:03:54  -16.071928     2.2e+00
iter:  96  06:04:09  -16.070777     2.7e+00
iter:  97  06:04:25  -16.070752     1.4e+00
iter:  98  06:04:40  -16.070237     5.7e-01
iter:  99  06:04:55  -16.065541     1.0e+01
iter: 100  06:05:10  -16.069023     9.2e-01

LUMO did not converged after 100 iterations

Converged after 134 iterations.

Dipole moment: (0.000016, 0.000040, 0.528472) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504749)
   1 C  ( 0.000000,  0.000000,  0.047336)
   2 H  ( 0.000000,  0.000000, -0.063127)
   3 H  ( 0.000000,  0.000000, -0.063128)

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

Kinetic:        +19.010805
Potential:      -21.594795
External:        +0.000000
XC:             -13.527800
Entropy (-ST):   +0.000000
Local:           +0.371507
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940458 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27687    1.00000    -32.14264    1.00000
    1    -19.12592    1.00000    -19.45984    1.00000
    2    -15.64181    1.00000    -16.69423    1.00000
    3    -15.33657    1.00000    -15.74660    1.00000
    4    -14.30053    1.00000    -14.64912    1.00000
    5     -2.14388    1.00000    -11.68380    1.00000
    6     -9.88359    0.00000     -6.28136    0.00000
    7     -6.30812    0.00000     -1.27718    0.00000
    8     -1.23264    0.00000     -0.64820    0.00000
    9     -1.14085    0.00000     -0.21636    0.00000
   10     -0.71631    0.00000      0.10816    0.00000
   11     -0.30015    0.00000      0.35330    0.00000
   12      0.01403    0.00000      0.51204    0.00000
   13      0.02995    0.00000      0.57238    0.00000
   14      0.06360    0.00000      0.69863    0.00000
   15      0.09427    0.00000      0.70207    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.697     1.697   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                25.119     0.031   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:                                0.594     0.594   0.0% |
 Hartree integrate/restrict:                 1.041     1.041   0.0% |
 Poisson:                                    4.824     0.118   0.0% |
  Communicate from 1D:                       0.830     0.830   0.0% |
  Communicate from 2D:                       0.663     0.663   0.0% |
  Communicate to 1D:                         0.695     0.695   0.0% |
  Communicate to 2D:                         0.815     0.815   0.0% |
  FFT 1D:                                    0.652     0.652   0.0% |
  FFT 2D:                                    1.049     1.049   0.0% |
 XC 3D grid:                                18.539    18.539   0.2% |
 vbar:                                       0.090     0.090   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               12245.373    21.639   0.2% |
 Apply hamiltonian:                         11.862    11.862   0.1% |
 Density:                                    0.704     0.000   0.0% |
  Atomic density matrices:                   0.083     0.083   0.0% |
  Mix:                                       0.512     0.512   0.0% |
  Multipole moments:                         0.024     0.024   0.0% |
  Pseudo density:                            0.084     0.084   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               12182.687   237.963   1.9% ||
  Apply hamiltonian:                        54.947    54.947   0.4% |
  Density:                                  13.127     0.001   0.0% |
   Atomic density matrices:                  0.403     0.403   0.0% |
   Mix:                                     10.251    10.251   0.1% |
   Multipole moments:                        0.604     0.604   0.0% |
   Pseudo density:                           1.868     1.868   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   4849.586  4849.586  39.4% |---------------|
  Hamiltonian:                             206.136     0.327   0.0% |
   Atomic:                                   0.025     0.025   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.008     0.008   0.0% |
   Communicate:                              5.050     5.050   0.0% |
   Hartree integrate/restrict:               6.566     6.566   0.1% |
   New Kinetic Energy:                      20.765    20.765   0.2% |
   Poisson:                                 35.329     1.513   0.0% |
    Communicate from 1D:                     5.470     5.470   0.0% |
    Communicate from 2D:                     5.063     5.063   0.0% |
    Communicate to 1D:                       5.231     5.231   0.0% |
    Communicate to 2D:                       6.623     6.623   0.1% |
    FFT 1D:                                  3.943     3.943   0.0% |
    FFT 2D:                                  7.486     7.486   0.1% |
   XC 3D grid:                             137.483   137.483   1.1% |
   vbar:                                     0.584     0.584   0.0% |
  Inner loop:                             6528.468   181.556   1.5% ||
   Energy and gradients:                  1307.289    13.877   0.1% |
    Unitary gradients:                      67.691    67.691   0.6% |
    e/g grid calculations:                1225.721    33.522   0.3% |
     Apply hamiltonian:                   1192.199  1192.199   9.7% |---|
   Unitary matrix:                           0.595     0.595   0.0% |
   Update Kohn-Sham energy:               5039.028     1.031   0.0% |
    Density:                               277.745     0.016   0.0% |
     Atomic density matrices:               29.348    29.348   0.2% |
     Mix:                                  201.616   201.616   1.6% ||
     Multipole moments:                     11.391    11.391   0.1% |
     Pseudo density:                        35.375    35.365   0.3% |
      Symmetrize density:                    0.009     0.009   0.0% |
    Hamiltonian:                          4760.252     4.010   0.0% |
     Atomic:                                 0.327     0.325   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.705     0.705   0.0% |
     Communicate:                          106.321   106.321   0.9% |
     Hartree integrate/restrict:           144.929   144.929   1.2% |
     New Kinetic Energy:                   466.281   466.281   3.8% |-|
     Poisson:                              739.853    30.060   0.2% |
      Communicate from 1D:                 117.727   117.727   1.0% |
      Communicate from 2D:                 109.713   109.713   0.9% |
      Communicate to 1D:                   106.198   106.198   0.9% |
      Communicate to 2D:                   135.187   135.187   1.1% |
      FFT 1D:                               83.007    83.007   0.7% |
      FFT 2D:                              157.960   157.960   1.3% ||
     XC 3D grid:                          3284.066  3284.066  26.7% |----------|
     vbar:                                  13.760    13.760   0.1% |
  LUMO gradient:                           208.213    45.065   0.4% |
   Apply hamiltonian:                      163.148   163.148   1.3% ||
  Orthonormalize:                           84.247     0.187   0.0% |
   Orthonormalize:                           0.458     0.000   0.0% |
    calc_s_matrix:                           0.125     0.125   0.0% |
    inverse-cholesky:                        0.137     0.137   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.195     0.195   0.0% |
   calc_s_matrix:                           20.842    20.842   0.2% |
   inverse-cholesky:                        27.591    27.591   0.2% |
   projections:                              0.660     0.660   0.0% |
   rotate_psi_s:                            34.508    34.508   0.3% |
 Hamiltonian:                               12.709     0.024   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:                0.441     0.441   0.0% |
  New Kinetic Energy:                        1.350     1.350   0.0% |
  Poisson:                                   2.146     0.072   0.0% |
   Communicate from 1D:                      0.331     0.331   0.0% |
   Communicate from 2D:                      0.282     0.282   0.0% |
   Communicate to 1D:                        0.292     0.292   0.0% |
   Communicate to 2D:                        0.348     0.348   0.0% |
   FFT 1D:                                   0.300     0.300   0.0% |
   FFT 2D:                                   0.522     0.522   0.0% |
  XC 3D grid:                                8.413     8.413   0.1% |
  vbar:                                      0.032     0.032   0.0% |
 Inner loop:                                15.316     0.613   0.0% |
  Energy and gradients:                      3.004     0.030   0.0% |
   Unitary gradients:                        0.130     0.130   0.0% |
   e/g grid calculations:                    2.844     0.050   0.0% |
    Apply hamiltonian:                       2.794     2.794   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.698     0.001   0.0% |
   Density:                                  0.778     0.000   0.0% |
    Atomic density matrices:                 0.190     0.190   0.0% |
    Mix:                                     0.486     0.486   0.0% |
    Multipole moments:                       0.023     0.023   0.0% |
    Pseudo density:                          0.079     0.079   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.920     0.004   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:                             0.214     0.214   0.0% |
    Hartree integrate/restrict:              0.411     0.411   0.0% |
    New Kinetic Energy:                      1.270     1.270   0.0% |
    Poisson:                                 1.654     0.080   0.0% |
     Communicate from 1D:                    0.243     0.243   0.0% |
     Communicate from 2D:                    0.224     0.224   0.0% |
     Communicate to 1D:                      0.192     0.192   0.0% |
     Communicate to 2D:                      0.319     0.319   0.0% |
     FFT 1D:                                 0.240     0.240   0.0% |
     FFT 2D:                                 0.355     0.355   0.0% |
    XC 3D grid:                              7.336     7.336   0.1% |
    vbar:                                    0.030     0.030   0.0% |
 Orthonormalize:                             0.456     0.000   0.0% |
  Orthonormalize:                            0.456     0.000   0.0% |
   calc_s_matrix:                            0.122     0.122   0.0% |
   inverse-cholesky:                         0.058     0.058   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.274     0.274   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.219    33.219   0.3% |
-------------------------------------------------------------------
Total:                                             12305.410 100.0%

Memory usage: 2.18 GiB
Date: Wed Jul 19 06:05:34 2023
