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

User:   aes38@compute-38
Date:   Wed Jul 19 13:16:59 2023
Arch:   x86_64
Pid:    279008
CWD:    /users/home/aes38/Rydberg/new/ethylene/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:
  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: -2105.216880  # 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: 1979.83 MiB
  Calculator: 255.75 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 95.16 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 12.85 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

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

Number of atoms: 6
Number of atomic orbitals: 12
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 13:21:25   -23.204806  +0.62       c   -2.0000
iter:   2 13:23:50   -23.908002  +0.17       c   -2.0000
iter:   3 13:26:16   -24.274870  -0.65       c   -2.0000
iter:   4 13:28:22   -24.304516  -0.92       c   -2.0000
iter:   5 13:31:44   -24.324738  -0.10       c   -2.0000
iter:   6 13:34:30   -24.136589  +1.60       c   -2.0000
iter:   7 13:38:32   -24.312816  +0.82       c   -2.0000
iter:   8 14:10:29   -24.333765  +0.70       c   -2.0000
iter:   9 14:13:47   -24.360147  -0.63       c   -2.0000
iter:  10 14:15:31   -24.361246  -0.65       c   -2.0000
iter:  11 14:20:26   -24.325870  +0.87       c   -2.0000
iter:  12 14:23:22   -24.362789  -0.60       c   -2.0000
iter:  13 14:48:42   -24.305439  -1.13       c   -2.0000
iter:  14 14:52:31   -24.264857  +1.12       c   -2.0000
iter:  15 14:54:22   -24.342270  +0.45       c   -2.0000
iter:  16 14:57:41   -24.279328  +1.06       c   -2.0000
iter:  17 15:00:01   -24.356979  -0.11       c   -2.0000
iter:  18 15:24:21   -24.360207  -0.16       c   -2.0000
iter:  19 15:44:59   -24.343114  +0.30       c   -2.0000
iter:  20 15:51:42   -23.963004  +0.72       c   -2.0000
iter:  21 15:57:09   -24.015288  -0.76       c   -2.0000
iter:  22 16:01:57   -24.021074  -0.04       c   -2.0000
iter:  23 16:07:39   -24.089957  +0.38       c   -2.0000
iter:  24 16:16:37   -24.156427  +0.51       c   -2.0000
iter:  25 16:37:22   -24.109576  +0.69       c   -2.0000
iter:  26 16:42:58   -24.323930  +0.32       c   -2.0000
iter:  27 16:47:45   -24.389195  +0.33       c   -2.0000
iter:  28 16:52:40   -24.362169  +1.00       c   -2.0000
iter:  29 17:01:26   -24.528330  +0.61       c   -2.0000
iter:  30 17:05:49   -24.588458  +1.43       c   -2.0000
iter:  31 17:10:36   -24.719233  +1.02       c   -2.0000
iter:  32 17:14:59   -24.879614  +0.27       c   -2.0000
iter:  33 17:19:22   -24.810669  +0.78       c   -2.0000
iter:  34 17:23:34   -24.733643  +1.63       c   -2.0000
iter:  35 17:27:29   -24.903908  +0.48       c   -2.0000
iter:  36 17:31:12   -24.927783  +0.13       c   -2.0000
iter:  37 17:35:07   -24.904284  +0.68       c   -2.0000
iter:  38 17:39:00   -24.909744  +0.47       c   -2.0000
iter:  39 17:42:51   -24.950960  -1.10       c   -2.0000
iter:  40 17:46:32   -24.953260  -0.45       c   -2.0000
iter:  41 17:50:12   -24.952800c -0.57       c   -2.0000
iter:  42 17:53:42   -24.952890c -0.16       c   -2.0000
iter:  43 17:57:09   -24.956187c -0.81       c   -2.0000
iter:  44 18:00:36   -24.956960c -0.89       c   -2.0000
iter:  45 18:03:42   -24.947935  +0.20       c   -2.0000
iter:  46 18:06:31   -24.957722  -0.98       c   -2.0000
iter:  47 18:09:05   -24.958375  -1.91       c   -2.0000
iter:  48 18:11:29   -24.958520c -1.89       c   -2.0000
iter:  49 18:14:19   -24.957823c -0.72       c   -2.0000
iter:  50 18:17:02   -24.958642c -2.16       c   -2.0000
iter:  51 18:19:00   -24.958678c -2.14       c   -2.0000
iter:  52 18:20:44   -24.958707c -2.20       c   -2.0000
iter:  53 18:23:25   -24.957989c -0.87       c   -2.0000
iter:  54 18:25:30   -24.958730c -2.26       c   -2.0000
iter:  55 18:27:25   -24.958768c -3.63       c   -2.0000
iter:  56 18:28:35   -24.958759c -2.54       c   -2.0000
iter:  57 18:30:50   -24.958759c -2.38       c   -2.0000
iter:  58 18:32:55   -24.958525c -1.22       c   -2.0000
iter:  59 18:35:09   -24.958784c -3.54       c   -2.0000
iter:  60 18:35:34   -24.958786c -4.85       c   -2.0000
iter:  61 18:36:44   -24.958785c -3.39       c   -2.0000
iter:  62 18:38:48   -24.958786c -3.48       c   -2.0000
iter:  63 18:40:46   -24.958786c -4.71       c   -2.0000
iter:  64 18:42:33   -24.958787c -3.97       c   -2.0000
iter:  65 18:43:44   -24.958788c -4.79       c   -2.0000
iter:  66 18:45:42   -24.958788c -5.07       c   -2.0000
iter:  67 18:46:05   -24.958787c -4.13       c   -2.0000
iter:  68 18:47:59   -24.958788c -3.98       c   -2.0000
iter:  69 18:49:46   -24.958788c -4.00       c   -2.0000
iter:  70 18:51:43   -24.958788c -4.57       c   -2.0000
iter:  71 18:53:12   -24.958788c -4.84       c   -2.0000
iter:  72 18:54:30   -24.958788c -4.53       c   -2.0000
iter:  73 18:54:54   -24.958788c -5.39       c   -2.0000
iter:  74 18:56:40   -24.958788c -4.17       c   -2.0000
iter:  75 18:57:51   -24.958788c -5.10       c   -2.0000
iter:  76 18:58:08   -24.958788c -5.02       c   -2.0000
iter:  77 18:58:30   -24.958788c -5.57       c   -2.0000
iter:  78 18:58:54   -24.958788c -5.53       c   -2.0000
iter:  79 18:59:18   -24.958788c -5.57       c   -2.0000
iter:  80 18:59:44   -24.958788c -5.07       c   -2.0000
iter:  81 19:00:07   -24.958788c -5.88       c   -2.0000
iter:  82 19:00:31   -24.958788c -7.00       c   -2.0000
iter:  83 19:00:56   -24.958788c -5.58       c   -2.0000
iter:  84 19:01:20   -24.958788c -5.44       c   -2.0000
iter:  85 19:01:44   -24.958788c -5.01       c   -2.0000
iter:  86 19:02:06   -24.958788c -6.14       c   -2.0000
iter:  87 19:02:30   -24.958788c -5.65       c   -2.0000
iter:  88 19:02:55   -24.958788c -5.18       c   -2.0000
iter:  89 19:03:20   -24.958788c -5.35       c   -2.0000
iter:  90 19:05:16   -24.958788c -5.19       c   -2.0000
iter:  91 19:07:30   -24.958785c -3.51       c   -2.0000
iter:  92 19:09:25   -24.958787c -4.07       c   -2.0000
iter:  93 19:10:36   -24.958788c -5.33       c   -2.0000
iter:  94 19:10:59   -24.958788c -5.54       c   -2.0000
iter:  95 19:12:34   -24.958788c -4.89       c   -2.0000
iter:  96 19:12:56   -24.958788c -4.58       c   -2.0000
iter:  97 19:13:20   -24.958788c -4.96       c   -2.0000
iter:  98 19:13:44   -24.958788c -5.20       c   -2.0000
iter:  99 19:15:38   -24.958788c -4.06       c   -2.0000
iter: 100 19:17:06   -24.958788c -5.23       c   -2.0000
iter: 101 19:17:28   -24.958788c -5.76       c   -2.0000
iter: 102 19:17:53   -24.958788c -5.90       c   -2.0000
iter: 103 19:18:16   -24.958788c -5.48       c   -2.0000
iter: 104 19:18:40   -24.958788c -5.74       c   -2.0000
iter: 105 19:19:04   -24.958788c -5.84       c   -2.0000
iter: 106 19:19:28   -24.958788c -6.31       c   -2.0000
iter: 107 19:19:51   -24.958788c -5.77       c   -2.0000
iter: 108 19:20:15   -24.958788c -6.01       c   -2.0000
iter: 109 19:20:38   -24.958788c -4.99       c   -2.0000
iter: 110 19:21:01   -24.958788c -5.48       c   -2.0000
iter: 111 19:21:25   -24.958788c -5.43       c   -2.0000
iter: 112 19:21:49   -24.958788c -5.40       c   -2.0000
iter: 113 19:23:33   -24.958788c -5.29       c   -2.0000
iter: 114 19:23:56   -24.958788c -5.09       c   -2.0000
iter: 115 19:25:51   -24.958788c -4.83       c   -2.0000
iter: 116 19:26:15   -24.958788c -4.74       c   -2.0000
iter: 117 19:26:38   -24.958788c -4.98       c   -2.0000
iter: 118 19:27:02   -24.958788c -6.20       c   -2.0000
iter: 119 19:28:47   -24.958788c -4.06       c   -2.0000
iter: 120 19:29:10   -24.958788c -5.54       c   -2.0000
iter: 121 19:31:01   -24.958788c -5.50       c   -2.0000
iter: 122 19:31:26   -24.958788c -4.82       c   -2.0000
iter: 123 19:33:19   -24.958788c -4.53       c   -2.0000
iter: 124 19:33:39   -24.958788c -5.92       c   -2.0000
iter: 125 19:35:53   -24.958788c -4.87       c   -2.0000
iter: 126 19:36:14   -24.958788c -5.04       c   -2.0000
iter: 127 19:38:28   -24.958787c -3.78       c   -2.0000
iter: 128 19:40:16   -24.958788c -4.64       c   -2.0000
iter: 129 19:40:38   -24.958788c -5.28       c   -2.0000
iter: 130 19:42:24   -24.958788c -4.84       c   -2.0000
iter: 131 19:44:09   -24.958788c -4.65       c   -2.0000
iter: 132 19:46:02   -24.958785c -3.32       c   -2.0000
iter: 133 19:48:01   -24.958788c -5.27       c   -2.0000
iter: 134 19:48:26   -24.958788c -5.26       c   -2.0000
iter: 135 19:48:50   -24.958788c -4.87       c   -2.0000
iter: 136 19:50:57   -24.958788c -4.54       c   -2.0000
iter: 137 19:51:22   -24.958788c -4.71       c   -2.0000
iter: 138 19:53:41   -24.958784c -3.43       c   -2.0000
iter: 139 19:56:00   -24.958787c -3.49       c   -2.0000
iter: 140 19:57:58   -24.958786c -3.25       c   -2.0000
iter: 141 19:59:52   -24.958788c -5.21       c   -2.0000
iter: 142 20:00:15   -24.958788c -7.46c      c   -2.0000

Occupied states converged after 1786 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  20:00:22  -13.511234     3.2e+02
iter:   2  20:00:32  -13.644596     7.1e+01
iter:   3  20:00:41  -13.683011     4.1e+01
iter:   4  20:00:51  -13.785724     2.6e+01
iter:   5  20:01:00  -13.778722     2.4e+01
iter:   6  20:01:10  -13.723207     1.1e+01
iter:   7  20:01:21  -13.662583     3.2e+01
iter:   8  20:01:31  -13.642157     8.7e+00
iter:   9  20:01:41  -13.644101     3.4e+01
iter:  10  20:01:50  -13.673806     1.3e+01
iter:  11  20:02:00  -13.683354     1.4e+02
iter:  12  20:02:10  -13.736371     8.2e+00
iter:  13  20:02:20  -13.745023     5.0e+00
iter:  14  20:02:31  -13.708562     1.1e+02
iter:  15  20:02:42  -13.752385     1.2e+01
iter:  16  20:02:51  -13.760349     1.1e+00
iter:  17  20:03:02  -13.759800     8.3e-01
iter:  18  20:03:12  -13.752495     1.1e+01
iter:  19  20:03:22  -13.741265     1.4e+01
iter:  20  20:03:32  -13.605134     3.4e+02
iter:  21  20:03:41  -13.730606     1.8e+01
iter:  22  20:03:51  -13.739244     1.2e+00
iter:  23  20:04:00  -13.738584     1.3e+00
iter:  24  20:04:10  -13.736776     4.8e+00
iter:  25  20:04:20  -13.731296     6.9e+00
iter:  26  20:04:30  -13.637706     2.3e+02
iter:  27  20:04:38  -13.724689     9.7e+00
iter:  28  20:04:47  -13.729932     4.7e-01
iter:  29  20:04:57  -13.728913     8.0e-01
iter:  30  20:05:08  -13.724351     2.9e+00
iter:  31  20:05:17  -13.718059     2.7e+00
iter:  32  20:05:28  -13.701853     1.5e+01
iter:  33  20:05:39  -13.710629     3.2e-01
iter:  34  20:05:48  -13.712510     1.8e-01
iter:  35  20:05:58  -13.712151     4.3e-01
iter:  36  20:06:06  -13.709575     1.2e+00
iter:  37  20:06:15  -13.693208     2.7e+01
iter:  38  20:06:26  -13.705188     7.4e-01
iter:  39  20:06:36  -13.706191     5.7e-02
iter:  40  20:06:46  -13.704995     1.7e-01
iter:  41  20:06:55  -13.699836     3.8e-01
iter:  42  20:07:04  -13.690376     6.7e+00
iter:  43  20:07:16  -13.690298     6.0e-01
iter:  44  20:07:26  -13.690257     1.1e-01
iter:  45  20:07:37  -13.688153     2.4e-01
iter:  46  20:07:48  -13.684359     1.2e+00
iter:  47  20:07:59  -13.668947     1.1e+01
iter:  48  20:08:08  -13.672738     2.7e-01
iter:  49  20:08:19  -13.672070     1.1e+00
iter:  50  20:08:28  -13.663591     4.1e+00
iter:  51  20:08:39  -13.644170     5.8e+00
iter:  52  20:08:46  -13.619339     2.1e+01
iter:  53  20:08:55  -13.614927     1.2e+00
iter:  54  20:09:05  -13.611823     4.9e+00
iter:  55  20:09:15  -13.603091     2.6e+00
iter:  56  20:09:24  -13.599091     1.3e+01
iter:  57  20:09:34  -13.604426     1.8e+00
iter:  58  20:09:45  -13.607408     1.5e+00
iter:  59  20:09:54  -13.606628     3.3e+00
iter:  60  20:10:04  -13.605122     1.7e+00
iter:  61  20:10:13  -13.602691     5.6e-01
iter:  62  20:10:24  -13.594640     3.0e+00
iter:  63  20:10:35  -13.592029     4.6e-01
iter:  64  20:10:46  -13.592136     9.3e-01
iter:  65  20:10:56  -13.589091     5.8e+00
iter:  66  20:11:06  -13.590466     3.6e+00
iter:  67  20:11:16  -13.592600     1.9e+00
iter:  68  20:11:26  -13.585488     1.1e+01
iter:  69  20:11:37  -13.588124     1.2e+00
iter:  70  20:11:47  -13.588871     8.4e-01
iter:  71  20:11:57  -13.582679     3.2e+00
iter:  72  20:12:05  -13.577362     2.7e+00
iter:  73  20:12:15  -13.574789     1.2e+00
iter:  74  20:12:26  -13.560334     8.3e+00
iter:  75  20:12:36  -13.562566     7.4e-01
iter:  76  20:12:45  -13.565636     2.6e-01
iter:  77  20:12:55  -13.566550     9.5e-01
iter:  78  20:13:05  -13.564441     9.1e-01
iter:  79  20:13:15  -13.562189     3.0e-01
iter:  80  20:13:24  -13.556122     1.9e-01
iter:  81  20:13:34  -13.551129     7.3e-01
iter:  82  20:13:44  -13.540513     3.8e+00
iter:  83  20:13:52  -13.540298     1.4e-01
iter:  84  20:14:02  -13.541710     1.2e+00
iter:  85  20:14:12  -13.543522     1.8e+00
iter:  86  20:14:21  -13.547362     1.9e-01
iter:  87  20:14:30  -13.548807     1.7e-01
iter:  88  20:14:40  -13.549333     2.6e+00
iter:  89  20:14:50  -13.548341     4.6e+00
iter:  90  20:15:00  -13.550123     1.1e-01
iter:  91  20:15:12  -13.549830     1.2e-01
iter:  92  20:15:21  -13.548526     4.9e-01
iter:  93  20:15:30  -13.545941     6.3e-01
iter:  94  20:15:39  -13.545070     2.1e-01
iter:  95  20:15:48  -13.543270     4.7e-02
iter:  96  20:15:57  -13.541547     5.4e-02
iter:  97  20:16:07  -13.535369     8.8e+00
iter:  98  20:16:17  -13.537159     4.5e-01
iter:  99  20:16:27  -13.537259     8.8e-02
iter: 100  20:16:38  -13.536503     5.0e-01

LUMO did not converged after 100 iterations

Converged after 142 iterations.

Dipole moment: (-0.000052, 0.000066, -0.000135) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187370)
   1 C  ( 0.000000,  0.000000, -0.187368)
   2 H  ( 0.000000,  0.000000,  0.004151)
   3 H  ( 0.000000,  0.000000,  0.004151)
   4 H  ( 0.000000,  0.000000,  0.004151)
   5 H  ( 0.000000,  0.000000,  0.004151)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +33.901050
Potential:      -34.980544
External:        +0.000000
XC:             -23.967901
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026179 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47344    1.00000    -23.37096    1.00000
    1    -17.14282    1.00000    -17.69047    1.00000
    2    -14.66363    1.00000    -14.93856    1.00000
    3    -13.58511    1.00000    -13.94821    1.00000
    4    -11.42102    1.00000    -11.61970    1.00000
    5     -9.57183    0.00000    -11.55525    1.00000
    6     -3.50084    0.00000     -1.97008    1.00000
    7     -1.08935    0.00000     -5.16998    0.00000
    8     -0.49583    0.00000     -1.36785    0.00000
    9     -0.40735    0.00000     -1.11599    0.00000
   10      0.18442    0.00000     -0.83099    0.00000
   11      0.32717    0.00000     -0.36737    0.00000
   12      0.59462    0.00000     -0.13179    0.00000
   13      0.61095    0.00000     -0.12732    0.00000
   14      0.63936    0.00000     -0.11325    0.00000
   15      0.68743    0.00000      0.07292    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.870     1.870   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.745     0.056   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:                                0.629     0.629   0.0% |
 Hartree integrate/restrict:                 0.966     0.966   0.0% |
 Poisson:                                    4.654     0.200   0.0% |
  Communicate from 1D:                       0.728     0.728   0.0% |
  Communicate from 2D:                       0.663     0.663   0.0% |
  Communicate to 1D:                         0.716     0.716   0.0% |
  Communicate to 2D:                         0.795     0.795   0.0% |
  FFT 1D:                                    0.624     0.624   0.0% |
  FFT 2D:                                    0.927     0.927   0.0% |
 XC 3D grid:                                18.338    18.338   0.1% |
 vbar:                                       0.101     0.101   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               25348.600    14.516   0.1% |
 Apply hamiltonian:                         11.160    11.160   0.0% |
 Density:                                    0.868     0.000   0.0% |
  Atomic density matrices:                   0.084     0.084   0.0% |
  Mix:                                       0.592     0.592   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.136     0.136   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               25299.592   154.362   0.6% |
  Apply hamiltonian:                        10.660    10.660   0.0% |
  Density:                                   2.724     0.000   0.0% |
   Atomic density matrices:                  0.190     0.190   0.0% |
   Mix:                                      2.111     2.111   0.0% |
   Multipole moments:                        0.110     0.110   0.0% |
   Pseudo density:                           0.314     0.313   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3093.413  3093.413  12.2% |----|
  Hamiltonian:                              39.075     0.037   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:                              0.868     0.868   0.0% |
   Hartree integrate/restrict:               1.352     1.352   0.0% |
   New Kinetic Energy:                       3.961     3.961   0.0% |
   Poisson:                                  6.689     0.244   0.0% |
    Communicate from 1D:                     1.062     1.062   0.0% |
    Communicate from 2D:                     0.939     0.939   0.0% |
    Communicate to 1D:                       0.996     0.996   0.0% |
    Communicate to 2D:                       1.261     1.261   0.0% |
    FFT 1D:                                  0.934     0.934   0.0% |
    FFT 2D:                                  1.253     1.253   0.0% |
   XC 3D grid:                              25.969    25.969   0.1% |
   vbar:                                     0.198     0.198   0.0% |
  Inner loop:                            21802.554   399.807   1.6% ||
   Energy and gradients:                  4206.093    42.174   0.2% |
    Unitary gradients:                     221.808   221.808   0.9% |
    e/g grid calculations:                3942.110   118.123   0.5% |
     Apply hamiltonian:                   3823.987  3823.987  15.1% |-----|
   Unitary matrix:                           1.756     1.756   0.0% |
   Update Kohn-Sham energy:              17194.898     3.366   0.0% |
    Density:                               944.463     0.078   0.0% |
     Atomic density matrices:               93.696    93.696   0.4% |
     Mix:                                  690.587   690.587   2.7% ||
     Multipole moments:                     40.933    40.933   0.2% |
     Pseudo density:                       119.170   119.018   0.5% |
      Symmetrize density:                    0.152     0.152   0.0% |
    Hamiltonian:                         16247.069    16.603   0.1% |
     Atomic:                                 1.189     1.181   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          2.475     2.475   0.0% |
     Communicate:                          359.509   359.509   1.4% ||
     Hartree integrate/restrict:           506.337   506.337   2.0% ||
     New Kinetic Energy:                  1537.338  1537.338   6.1% |-|
     Poisson:                             2469.464   103.986   0.4% |
      Communicate from 1D:                 393.535   393.535   1.5% ||
      Communicate from 2D:                 375.315   375.315   1.5% ||
      Communicate to 1D:                   330.361   330.361   1.3% ||
      Communicate to 2D:                   426.865   426.865   1.7% ||
      FFT 1D:                              338.181   338.181   1.3% ||
      FFT 2D:                              501.220   501.220   2.0% ||
     XC 3D grid:                         11307.314 11307.314  44.5% |-----------------|
     vbar:                                  46.841    46.841   0.2% |
  LUMO gradient:                           141.530    31.422   0.1% |
   Apply hamiltonian:                      110.108   110.108   0.4% |
  Orthonormalize:                           55.273     0.122   0.0% |
   Orthonormalize:                           0.424     0.000   0.0% |
    calc_s_matrix:                           0.064     0.064   0.0% |
    inverse-cholesky:                        0.130     0.130   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.228     0.228   0.0% |
   calc_s_matrix:                           12.695    12.695   0.0% |
   inverse-cholesky:                        16.796    16.796   0.1% |
   projections:                              0.604     0.604   0.0% |
   rotate_psi_s:                            24.631    24.631   0.1% |
 Hamiltonian:                               12.373     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:                               0.279     0.279   0.0% |
  Hartree integrate/restrict:                0.364     0.364   0.0% |
  New Kinetic Energy:                        1.409     1.409   0.0% |
  Poisson:                                   2.063     0.116   0.0% |
   Communicate from 1D:                      0.368     0.368   0.0% |
   Communicate from 2D:                      0.254     0.254   0.0% |
   Communicate to 1D:                        0.280     0.280   0.0% |
   Communicate to 2D:                        0.374     0.374   0.0% |
   FFT 1D:                                   0.280     0.280   0.0% |
   FFT 2D:                                   0.391     0.391   0.0% |
  XC 3D grid:                                8.198     8.198   0.0% |
  vbar:                                      0.056     0.056   0.0% |
 Inner loop:                                 9.648     0.505   0.0% |
  Energy and gradients:                      1.898     0.012   0.0% |
   Unitary gradients:                        0.095     0.095   0.0% |
   e/g grid calculations:                    1.791     0.095   0.0% |
    Apply hamiltonian:                       1.696     1.696   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   7.244     0.001   0.0% |
   Density:                                  0.441     0.000   0.0% |
    Atomic density matrices:                 0.072     0.072   0.0% |
    Mix:                                     0.312     0.312   0.0% |
    Multipole moments:                       0.007     0.007   0.0% |
    Pseudo density:                          0.050     0.050   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.803     0.003   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:                             0.158     0.158   0.0% |
    Hartree integrate/restrict:              0.209     0.209   0.0% |
    New Kinetic Energy:                      0.666     0.666   0.0% |
    Poisson:                                 0.998     0.039   0.0% |
     Communicate from 1D:                    0.152     0.152   0.0% |
     Communicate from 2D:                    0.146     0.146   0.0% |
     Communicate to 1D:                      0.138     0.138   0.0% |
     Communicate to 2D:                      0.189     0.189   0.0% |
     FFT 1D:                                 0.145     0.145   0.0% |
     FFT 2D:                                 0.190     0.190   0.0% |
    XC 3D grid:                              4.731     4.731   0.0% |
    vbar:                                    0.037     0.037   0.0% |
 Orthonormalize:                             0.443     0.000   0.0% |
  Orthonormalize:                            0.443     0.000   0.0% |
   calc_s_matrix:                            0.058     0.058   0.0% |
   inverse-cholesky:                         0.169     0.169   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.215     0.215   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.887    32.887   0.1% |
-------------------------------------------------------------------
Total:                                             25408.105 100.0%

Memory usage: 2.37 GiB
Date: Wed Jul 19 20:16:53 2023
