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

User:   aes38@compute-87
Date:   Wed Jul 19 13:13:37 2023
Arch:   x86_64
Pid:    1441020
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/mom/thirdext
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

  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: -2065.832626  # 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: 1628.34 MiB
  Calculator: 225.13 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 3
Number of atomic orbitals: 6
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:14:16    -1.838001  +1.38       c   -2.0000
iter:   2 13:14:42    -3.554064  +0.68       c   -2.0000
iter:   3 13:15:06    -4.054650  -0.09       c   -2.0000
iter:   4 13:15:27    -4.152841  -0.48       c   -2.0000
iter:   5 13:15:51    -4.300727  +0.32       c   -2.0000
iter:   6 13:16:14    -4.380271  +1.37       c   -2.0000
iter:   7 13:16:47    -3.624619  +2.52       c   -2.0000
iter:   8 13:17:15    -4.055790  +2.23       c   -2.0000
iter:   9 13:17:43    -4.633809  +1.72       c   -2.0000
iter:  10 13:18:11    -4.856279  +0.17       c   -2.0000
iter:  11 13:18:39    -4.735945  +1.54       c   -2.0000
iter:  12 13:19:06    -4.884544  +0.33       c   -2.0000
iter:  13 13:19:36    -4.889992  +0.17       c   -2.0000
iter:  14 13:20:03    -4.893721  +0.28       c   -2.0000
iter:  15 13:20:31    -4.838491  +1.37       c   -2.0000
iter:  16 13:20:59    -4.903136  -0.36       c   -2.0000
iter:  17 13:21:22    -4.904682  -1.08       c   -2.0000
iter:  18 13:21:47    -4.905042c -0.89       c   -2.0000
iter:  19 13:22:14    -4.896514  +0.52       c   -2.0000
iter:  20 13:22:41    -4.905592  -1.13       c   -2.0000
iter:  21 13:23:06    -4.905846  -1.88       c   -2.0000
iter:  22 13:23:20    -4.905853c -1.40       c   -2.0000
iter:  23 13:23:49    -4.905644c -0.90       c   -2.0000
iter:  24 13:24:07    -4.905898c -1.43       c   -2.0000
iter:  25 13:24:32    -4.906012c -2.29       c   -2.0000
iter:  26 13:24:55    -4.906036c -2.49       c   -2.0000
iter:  27 13:25:19    -4.906031c -2.08       c   -2.0000
iter:  28 13:25:42    -4.906004c -1.76       c   -2.0000
iter:  29 13:25:54    -4.906056c -3.03       c   -2.0000
iter:  30 13:25:58    -4.906056c -2.72       c   -2.0000
iter:  31 13:26:01    -4.906056c -2.53       c   -2.0000
iter:  32 13:26:24    -4.905950c -1.40       c   -2.0000
iter:  33 13:26:38    -4.906043c -2.11       c   -2.0000
iter:  34 13:27:01    -4.906067c -3.39       c   -2.0000
iter:  35 13:27:20    -4.906062c -2.52       c   -2.0000
iter:  36 13:27:42    -4.906052c -2.06       c   -2.0000
iter:  37 13:28:05    -4.905975c -1.41       c   -2.0000
iter:  38 13:28:23    -4.906073c -2.62       c   -2.0000
iter:  39 13:28:35    -4.906079c -3.50       c   -2.0000
iter:  40 13:28:58    -4.906074c -2.52       c   -2.0000
iter:  41 13:29:19    -4.906078c -2.52       c   -2.0000
iter:  42 13:29:41    -4.906056c -1.97       c   -2.0000
iter:  43 13:30:00    -4.906087c -3.93       c   -2.0000
iter:  44 13:30:03    -4.906087c -4.92       c   -2.0000
iter:  45 13:30:07    -4.906087c -3.77       c   -2.0000
iter:  46 13:30:11    -4.906087c -3.66       c   -2.0000
iter:  47 13:30:33    -4.906082c -2.75       c   -2.0000
iter:  48 13:30:37    -4.906084c -3.07       c   -2.0000
iter:  49 13:30:56    -4.906087c -3.97       c   -2.0000
iter:  50 13:31:19    -4.906086c -3.37       c   -2.0000
iter:  51 13:31:42    -4.906085c -3.19       c   -2.0000
iter:  52 13:32:02    -4.906081c -2.61       c   -2.0000
iter:  53 13:32:10    -4.906088c -4.15       c   -2.0000
iter:  54 13:32:14    -4.906088c -4.66       c   -2.0000
iter:  55 13:32:17    -4.906088c -4.79       c   -2.0000
iter:  56 13:32:21    -4.906088c -4.13       c   -2.0000
iter:  57 13:32:25    -4.906088c -4.04       c   -2.0000
iter:  58 13:33:04    -4.906087c -3.34       c   -2.0000
iter:  59 13:33:23    -4.906088c -4.82       c   -2.0000
iter:  60 13:33:27    -4.906088c -4.94       c   -2.0000
iter:  61 13:33:30    -4.906088c -4.32       c   -2.0000
iter:  62 13:33:49    -4.906087c -3.52       c   -2.0000
iter:  63 13:33:52    -4.906087c -3.25       c   -2.0000
iter:  64 13:34:15    -4.906082c -2.76       c   -2.0000
iter:  65 13:34:36    -4.906088c -3.50       c   -2.0000
iter:  66 13:34:40    -4.906087c -3.18       c   -2.0000
iter:  67 13:34:43    -4.906088c -4.84       c   -2.0000
iter:  68 13:34:47    -4.906088c -5.66       c   -2.0000
iter:  69 13:34:50    -4.906088c -4.83       c   -2.0000
iter:  70 13:34:54    -4.906088c -4.46       c   -2.0000
iter:  71 13:35:17    -4.906086c -3.35       c   -2.0000
iter:  72 13:35:40    -4.906088c -4.28       c   -2.0000
iter:  73 13:35:43    -4.906088c -3.87       c   -2.0000
iter:  74 13:36:10    -4.906056c -2.18       c   -2.0000
iter:  75 13:36:33    -4.906088c -3.93       c   -2.0000
iter:  76 13:36:51    -4.906085c -2.90       c   -2.0000
iter:  77 13:37:10    -4.906088c -4.80       c   -2.0000
iter:  78 13:37:13    -4.906088c -6.02       c   -2.0000
iter:  79 13:37:17    -4.906088c -4.40       c   -2.0000
iter:  80 13:37:21    -4.906088c -4.39       c   -2.0000
iter:  81 13:37:46    -4.906087c -3.37       c   -2.0000
iter:  82 13:37:49    -4.906088c -3.80       c   -2.0000
iter:  83 13:38:12    -4.906059c -2.69       c   -2.0000
iter:  84 13:38:37    -4.906077c -2.40       c   -2.0000
iter:  85 13:39:04    -4.905873c -1.10       c   -2.0000
iter:  86 13:39:27    -4.906089c -5.11       c   -2.0000
iter:  87 13:39:30    -4.906089c -6.56       c   -2.0000
iter:  88 13:39:34    -4.906088c -4.47       c   -2.0000
iter:  89 13:39:37    -4.906089c -4.48       c   -2.0000
iter:  90 13:40:02    -4.906088c -4.46       c   -2.0000
iter:  91 13:40:05    -4.906088c -4.39       c   -2.0000
iter:  92 13:40:31    -4.906073c -2.62       c   -2.0000
iter:  93 13:40:54    -4.906088c -3.90       c   -2.0000
iter:  94 13:41:17    -4.906078c -2.40       c   -2.0000
iter:  95 13:41:37    -4.906089c -4.75       c   -2.0000
iter:  96 13:41:41    -4.906089c -6.49       c   -2.0000
iter:  97 13:41:45    -4.906089c -5.05       c   -2.0000
iter:  98 13:41:48    -4.906088c -4.35       c   -2.0000
iter:  99 13:41:52    -4.906088c -4.32       c   -2.0000
iter: 100 13:42:12    -4.906088c -4.09       c   -2.0000
iter: 101 13:42:35    -4.906085c -2.93       c   -2.0000
iter: 102 13:43:02    -4.906088c -3.79       c   -2.0000
iter: 103 13:43:25    -4.906079c -2.45       c   -2.0000
iter: 104 13:43:50    -4.906080c -2.58       c   -2.0000
iter: 105 13:44:15    -4.905838c -1.07       c   -2.0000
iter: 106 13:44:44    -4.906087c -3.39       c   -2.0000
iter: 107 13:44:48    -4.906086c -3.11       c   -2.0000
iter: 108 13:45:11    -4.906088c -3.72       c   -2.0000
iter: 109 13:45:34    -4.906086c -2.98       c   -2.0000
iter: 110 13:45:56    -4.906085c -2.90       c   -2.0000
iter: 111 13:46:15    -4.906088c -3.66       c   -2.0000
iter: 112 13:46:38    -4.906074c -2.35       c   -2.0000
iter: 113 13:47:01    -4.906088c -3.53       c   -2.0000
iter: 114 13:47:25    -4.906087c -3.39       c   -2.0000
iter: 115 13:47:29    -4.906088c -4.28       c   -2.0000
iter: 116 13:47:49    -4.906088c -3.98       c   -2.0000
iter: 117 13:47:53    -4.906089c -5.06       c   -2.0000
iter: 118 13:47:57    -4.906089c -4.90       c   -2.0000
iter: 119 13:48:00    -4.906089c -5.04       c   -2.0000
iter: 120 13:48:19    -4.906088c -4.01       c   -2.0000
iter: 121 13:48:23    -4.906088c -3.85       c   -2.0000
iter: 122 13:48:50    -4.906086c -3.26       c   -2.0000
iter: 123 13:49:13    -4.906089c -4.48       c   -2.0000
iter: 124 13:49:25    -4.906089c -4.38       c   -2.0000
iter: 125 13:49:29    -4.906089c -4.58       c   -2.0000
iter: 126 13:49:33    -4.906089c -4.36       c   -2.0000
iter: 127 13:49:53    -4.906088c -3.79       c   -2.0000
iter: 128 13:50:03    -4.906089c -5.32       c   -2.0000
iter: 129 13:50:07    -4.906089c -4.58       c   -2.0000
iter: 130 13:50:11    -4.906088c -3.96       c   -2.0000
iter: 131 13:50:14    -4.906088c -3.97       c   -2.0000
iter: 132 13:50:35    -4.906088c -3.93       c   -2.0000
iter: 133 13:50:54    -4.906088c -4.08       c   -2.0000
iter: 134 13:51:17    -4.906087c -3.31       c   -2.0000
iter: 135 13:51:35    -4.906089c -5.54       c   -2.0000
iter: 136 13:51:39    -4.906089c -6.76       c   -2.0000
iter: 137 13:51:43    -4.906089c -5.53       c   -2.0000
iter: 138 13:51:46    -4.906089c -6.22       c   -2.0000
iter: 139 13:51:50    -4.906089c -4.91       c   -2.0000
iter: 140 13:51:54    -4.906089c -7.64c      c   -2.0000

Occupied states converged after 969 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:51:54  -16.745321     7.1e+00
iter:   2  13:51:55  -16.842335     4.5e+00
iter:   3  13:51:56  -16.998288     6.2e+00
iter:   4  13:51:57  -17.083190     5.2e+00
iter:   5  13:51:58  -17.131374     3.4e+00
iter:   6  13:51:59  -17.170351     3.0e+00
iter:   7  13:52:00  -17.187797     2.1e+00
iter:   8  13:52:01  -17.195429     9.7e-01
iter:   9  13:52:02  -17.193967     8.6e-01
iter:  10  13:52:03  -17.192573     4.2e-01
iter:  11  13:52:04  -17.193614     1.1e+00
iter:  12  13:52:05  -17.204882     6.2e-01
iter:  13  13:52:06  -17.217919     4.6e-01
iter:  14  13:52:07  -17.238625     5.6e-01
iter:  15  13:52:08  -17.256734     4.9e-01
iter:  16  13:52:09  -17.262500     3.5e+00
iter:  17  13:52:10  -17.259750     1.1e+00
iter:  18  13:52:11  -17.253814     1.5e+00
iter:  19  13:52:12  -17.259754     2.6e-01
iter:  20  13:52:13  -17.264466     2.2e-01
iter:  21  13:52:14  -17.266879     9.8e-02
iter:  22  13:52:15  -17.267296     2.0e-01
iter:  23  13:52:16  -17.265752     1.5e+00
iter:  24  13:52:17  -17.267294     2.4e-01
iter:  25  13:52:18  -17.267873     4.8e-02
iter:  26  13:52:19  -17.267463     7.7e-02
iter:  27  13:52:20  -17.268184     5.3e-01
iter:  28  13:52:21  -17.268180     3.9e+00
iter:  29  13:52:22  -17.269510     3.3e-01
iter:  30  13:52:23  -17.269791     5.2e-02
iter:  31  13:52:24  -17.270053     2.3e-02
iter:  32  13:52:25  -17.270274     3.7e-02
iter:  33  13:52:26  -17.269599     1.0e+00
iter:  34  13:52:27  -17.270061     6.1e-02
iter:  35  13:52:28  -17.270142     1.1e-02
iter:  36  13:52:29  -17.270166     3.8e-02
iter:  37  13:52:30  -17.269948     8.4e-02
iter:  38  13:52:31  -17.269341     4.6e-01
iter:  39  13:52:32  -17.269030     8.9e-02
iter:  40  13:52:33  -17.269063     4.1e-02
iter:  41  13:52:34  -17.269039     5.0e-02
iter:  42  13:52:35  -17.269143     3.6e-01
iter:  43  13:52:36  -17.268655     8.9e-02
iter:  44  13:52:37  -17.269190     2.5e-02
iter:  45  13:52:38  -17.269448     9.2e-03
iter:  46  13:52:39  -17.269578     5.1e-02
iter:  47  13:52:40  -17.268939     6.6e-01
iter:  48  13:52:41  -17.269185     6.1e-02
iter:  49  13:52:42  -17.269247     1.9e-02
iter:  50  13:52:43  -17.269112     7.3e-02
iter:  51  13:52:44  -17.268508     1.2e-01
iter:  52  13:52:45  -17.267552     1.6e-01
iter:  53  13:52:46  -17.266830     6.2e-02
iter:  54  13:52:47  -17.267259     1.7e-02
iter:  55  13:52:48  -17.267354     9.3e-03
iter:  56  13:52:49  -17.267378     2.6e-02
iter:  57  13:52:50  -17.267319     7.8e-02
iter:  58  13:52:51  -17.267330     2.9e-02
iter:  59  13:52:52  -17.267252     1.1e-02
iter:  60  13:52:53  -17.267203     1.2e-02
iter:  61  13:52:54  -17.267032     2.3e-02
iter:  62  13:52:55  -17.266991     1.5e-02
iter:  63  13:52:56  -17.266988     9.9e-03
iter:  64  13:52:57  -17.266991     1.1e-01
iter:  65  13:52:58  -17.267041     1.2e-02
iter:  66  13:52:59  -17.267074     6.9e-03
iter:  67  13:53:00  -17.267077     1.2e-02
iter:  68  13:53:01  -17.267018     1.6e-02
iter:  69  13:53:02  -17.266720     9.2e-02
iter:  70  13:53:03  -17.266790     2.2e-02
iter:  71  13:53:04  -17.266866     1.4e-02
iter:  72  13:53:05  -17.266911     1.2e-02
iter:  73  13:53:05  -17.267004     2.7e-02
iter:  74  13:53:06  -17.266993     1.2e-02
iter:  75  13:53:07  -17.267027     1.0e-02
iter:  76  13:53:08  -17.266965     4.1e-02
iter:  77  13:53:09  -17.266943     1.3e-02
iter:  78  13:53:10  -17.266968     4.8e-03
iter:  79  13:53:11  -17.266897     5.2e-03
iter:  80  13:53:12  -17.266791     5.4e-02
iter:  81  13:53:13  -17.266828     4.0e-03
iter:  82  13:53:14  -17.266830     1.9e-03
iter:  83  13:53:15  -17.266802     2.6e-03
iter:  84  13:53:16  -17.266757     3.9e-03
iter:  85  13:53:17  -17.266656     6.8e-02
iter:  86  13:53:18  -17.266682     2.3e-03
iter:  87  13:53:19  -17.266695     3.8e-04

LUMO converged after 87 iterations

Converged after 140 iterations.

Dipole moment: (0.000205, -0.000035, 0.150468) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.691719)
   1 H  ( 0.000000,  0.000000,  0.006687)
   2 H  ( 0.000000,  0.000000,  0.006687)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +11.975717
Potential:      -10.614202
External:        +0.000000
XC:              -6.607540
Entropy (-ST):   +0.000000
Local:           +0.339936
SIC:             +0.000000
--------------------------
Free energy:     -4.906089
Extrapolated:    -4.906089

Spin contamination: 0.028436 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.50778    1.00000    -34.13843    1.00000
    1    -20.21249    1.00000    -20.76483    1.00000
    2    -16.31996    1.00000    -17.14310    1.00000
    3    -13.19378    0.00000    -17.06355    1.00000
    4     -3.55506    0.00000     -1.66642    1.00000
    5     -1.62211    0.00000     -4.20479    0.00000
    6     -0.02650    0.00000     -2.17548    0.00000
    7      0.40929    0.00000     -1.02851    0.00000
    8      0.41212    0.00000     -0.77753    0.00000
    9      0.61462    0.00000     -0.32455    0.00000
   10      0.70069    0.00000     -0.23431    0.00000
   11      0.71448    0.00000     -0.11886    0.00000
   12      0.82444    0.00000     -0.04801    0.00000
   13      0.85662    0.00000      0.15053    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.195     0.195   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.637     0.010   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:                                0.063     0.063   0.0% |
 Hartree integrate/restrict:                 0.115     0.115   0.0% |
 Poisson:                                    0.690     0.032   0.0% |
  Communicate from 1D:                       0.104     0.104   0.0% |
  Communicate from 2D:                       0.104     0.104   0.0% |
  Communicate to 1D:                         0.108     0.108   0.0% |
  Communicate to 2D:                         0.105     0.105   0.0% |
  FFT 1D:                                    0.070     0.070   0.0% |
  FFT 2D:                                    0.167     0.167   0.0% |
 XC 3D grid:                                 2.733     2.733   0.1% |
 vbar:                                       0.024     0.024   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2400.522     0.787   0.0% |
 Apply hamiltonian:                          0.549     0.549   0.0% |
 Density:                                    0.088     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.073     0.073   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.014     0.014   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2395.312    32.207   1.3% ||
  Apply hamiltonian:                         0.484     0.484   0.0% |
  Density:                                   0.269     0.000   0.0% |
   Atomic density matrices:                  0.002     0.002   0.0% |
   Mix:                                      0.224     0.224   0.0% |
   Multipole moments:                        0.000     0.000   0.0% |
   Pseudo density:                           0.043     0.043   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    227.692   227.692   9.4% |---|
  Hamiltonian:                               5.036     0.008   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:                              0.092     0.092   0.0% |
   Hartree integrate/restrict:               0.182     0.182   0.0% |
   New Kinetic Energy:                       0.132     0.132   0.0% |
   Poisson:                                  1.018     0.047   0.0% |
    Communicate from 1D:                     0.145     0.145   0.0% |
    Communicate from 2D:                     0.168     0.168   0.0% |
    Communicate to 1D:                       0.174     0.174   0.0% |
    Communicate to 2D:                       0.154     0.154   0.0% |
    FFT 1D:                                  0.100     0.100   0.0% |
    FFT 2D:                                  0.230     0.230   0.0% |
   XC 3D grid:                               3.573     3.573   0.1% |
   vbar:                                     0.029     0.029   0.0% |
  Inner loop:                             2099.559    63.680   2.6% ||
   Energy and gradients:                   188.877    13.207   0.5% |
    Unitary gradients:                      19.172    19.172   0.8% |
    e/g grid calculations:                 156.499    11.291   0.5% |
     Apply hamiltonian:                    145.207   145.207   6.0% |-|
   Unitary matrix:                           0.268     0.268   0.0% |
   Update Kohn-Sham energy:               1846.733     0.228   0.0% |
    Density:                                82.009     0.015   0.0% |
     Atomic density matrices:                2.048     2.048   0.1% |
     Mix:                                   66.862    66.862   2.8% ||
     Multipole moments:                      0.070     0.070   0.0% |
     Pseudo density:                        13.013    13.000   0.5% |
      Symmetrize density:                    0.014     0.014   0.0% |
    Hamiltonian:                          1764.497     2.698   0.1% |
     Atomic:                                 0.169     0.167   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.285     0.285   0.0% |
     Communicate:                           30.321    30.321   1.3% ||
     Hartree integrate/restrict:            54.450    54.450   2.3% ||
     New Kinetic Energy:                    40.516    40.516   1.7% ||
     Poisson:                              309.468    14.768   0.6% |
      Communicate from 1D:                  48.592    48.592   2.0% ||
      Communicate from 2D:                  44.186    44.186   1.8% ||
      Communicate to 1D:                    47.429    47.429   2.0% ||
      Communicate to 2D:                    49.384    49.384   2.0% ||
      FFT 1D:                               32.330    32.330   1.3% ||
      FFT 2D:                               72.778    72.778   3.0% ||
     XC 3D grid:                          1317.603  1317.603  54.7% |---------------------|
     vbar:                                   8.987     8.987   0.4% |
  LUMO gradient:                            17.743     7.647   0.3% |
   Apply hamiltonian:                       10.096    10.096   0.4% |
  Orthonormalize:                           12.322     0.044   0.0% |
   Orthonormalize:                           0.058     0.000   0.0% |
    calc_s_matrix:                           0.018     0.018   0.0% |
    inverse-cholesky:                        0.002     0.002   0.0% |
    projections:                             0.000     0.000   0.0% |
    rotate_psi_s:                            0.038     0.038   0.0% |
   calc_s_matrix:                            3.496     3.496   0.1% |
   inverse-cholesky:                         0.395     0.395   0.0% |
   projections:                              0.092     0.092   0.0% |
   rotate_psi_s:                             8.237     8.237   0.3% |
 Hamiltonian:                                1.529     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:                               0.031     0.031   0.0% |
  Hartree integrate/restrict:                0.056     0.056   0.0% |
  New Kinetic Energy:                        0.045     0.045   0.0% |
  Poisson:                                   0.308     0.015   0.0% |
   Communicate from 1D:                      0.048     0.048   0.0% |
   Communicate from 2D:                      0.045     0.045   0.0% |
   Communicate to 1D:                        0.044     0.044   0.0% |
   Communicate to 2D:                        0.046     0.046   0.0% |
   FFT 1D:                                   0.032     0.032   0.0% |
   FFT 2D:                                   0.078     0.078   0.0% |
  XC 3D grid:                                1.076     1.076   0.0% |
  vbar:                                      0.010     0.010   0.0% |
 Inner loop:                                 2.207     0.169   0.0% |
  Energy and gradients:                      0.191     0.011   0.0% |
   Unitary gradients:                        0.020     0.020   0.0% |
   e/g grid calculations:                    0.161     0.010   0.0% |
    Apply hamiltonian:                       0.151     0.151   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.847     0.000   0.0% |
   Density:                                  0.085     0.000   0.0% |
    Atomic density matrices:                 0.004     0.004   0.0% |
    Mix:                                     0.066     0.066   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.014     0.014   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.762     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:                             0.031     0.031   0.0% |
    Hartree integrate/restrict:              0.056     0.056   0.0% |
    New Kinetic Energy:                      0.041     0.041   0.0% |
    Poisson:                                 0.307     0.015   0.0% |
     Communicate from 1D:                    0.049     0.049   0.0% |
     Communicate from 2D:                    0.045     0.045   0.0% |
     Communicate to 1D:                      0.046     0.046   0.0% |
     Communicate to 2D:                      0.045     0.045   0.0% |
     FFT 1D:                                 0.032     0.032   0.0% |
     FFT 2D:                                 0.075     0.075   0.0% |
    XC 3D grid:                              1.313     1.313   0.1% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.050     0.000   0.0% |
  Orthonormalize:                            0.050     0.000   0.0% |
   calc_s_matrix:                            0.015     0.015   0.0% |
   inverse-cholesky:                         0.001     0.001   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.034     0.034   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.694     5.694   0.2% |
-------------------------------------------------------------------
Total:                                              2410.050 100.0%

Memory usage: 2.10 GiB
Date: Wed Jul 19 13:53:23 2023
