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

User:   aes38@compute-39
Date:   Wed Jul 19 02:44:14 2023
Arch:   x86_64
Pid:    2764746
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/mom/firstext
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: 1976.12 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 02:46:23   -26.213974  -0.27       c   +0.0000
iter:   2 02:48:06   -26.295096  -0.66       c   +0.0000
iter:   3 02:49:51   -26.343136  -1.45       c   +0.0000
iter:   4 02:51:15   -26.345200  -1.67       c   +0.0000
iter:   5 02:52:39   -26.345863c -1.62       c   +0.0000
iter:   6 02:53:44   -26.345834c -1.29       c   +0.0000
iter:   7 02:54:30   -26.346064c -3.11       c   +0.0000
iter:   8 02:55:36   -26.346071c -2.80       c   +0.0000
iter:   9 02:56:41   -26.346052c -2.09       c   +0.0000
iter:  10 02:57:29   -26.346037c -1.93       c   +0.0000
iter:  11 02:58:15   -26.346087c -3.39       c   +0.0000
iter:  12 02:59:03   -26.346089c -4.03       c   +0.0000
iter:  13 02:59:50   -26.346089c -3.47       c   +0.0000
iter:  14 03:00:37   -26.346087c -3.03       c   +0.0000
iter:  15 03:01:25   -26.346089c -3.39       c   +0.0000
iter:  16 03:02:13   -26.346091c -5.15       c   +0.0000
iter:  17 03:03:01   -26.346091c -6.07       c   +0.0000
iter:  18 03:03:50   -26.346091c -4.76       c   +0.0000
iter:  19 03:04:39   -26.346090c -3.56       c   +0.0000
iter:  20 03:05:27   -26.346091c -5.52       c   +0.0000
iter:  21 03:06:17   -26.346091c -6.29       c   +0.0000
iter:  22 03:07:05   -26.346091c -5.80       c   +0.0000
iter:  23 03:07:54   -26.346091c -5.36       c   +0.0000
iter:  24 03:08:43   -26.346091c -5.93       c   +0.0000
iter:  25 03:09:32   -26.346091c -6.16       c   +0.0000
iter:  26 03:10:19   -26.346091c -4.78       c   +0.0000
iter:  27 03:11:08   -26.346091c -6.23       c   +0.0000
iter:  28 03:11:56   -26.346091c -7.39       c   +0.0000
iter:  29 03:12:45   -26.346091c -6.40       c   +0.0000
iter:  30 03:13:34   -26.346091c -6.23       c   +0.0000
iter:  31 03:14:23   -26.346091c -5.78       c   +0.0000
iter:  32 03:15:10   -26.346091c -7.26       c   +0.0000
iter:  33 03:15:57   -26.346091c -6.78       c   +0.0000
iter:  34 03:16:45   -26.346091c -5.86       c   +0.0000
iter:  35 03:17:33   -26.346091c -5.18       c   +0.0000
iter:  36 03:19:18   -26.346090c -3.65       c   +0.0000
iter:  37 03:21:01   -26.346091c -5.93       c   +0.0000
iter:  38 03:21:50   -26.346091c -4.40       c   +0.0000
iter:  39 03:23:32   -26.346091c -4.21       c   +0.0000
iter:  40 03:24:57   -26.346091c -4.88       c   +0.0000
iter:  41 03:25:44   -26.346091c -4.01       c   +0.0000
iter:  42 03:26:32   -26.346091c -5.91       c   +0.0000
iter:  43 03:27:20   -26.346091c -7.12       c   +0.0000
iter:  44 03:28:08   -26.346091c -4.84       c   +0.0000
iter:  45 03:29:51   -26.346081c -2.64       c   +0.0000
iter:  46 03:31:31   -26.346091c -4.89       c   +0.0000
iter:  47 03:32:56   -26.346091c -4.59       c   +0.0000
iter:  48 03:33:44   -26.346091c -6.87       c   +0.0000
iter:  49 03:35:28   -26.346091c -4.11       c   +0.0000
iter:  50 03:37:10   -26.346091c -5.50       c   +0.0000
iter:  51 03:38:17   -26.346091c -5.88       c   +0.0000
iter:  52 03:39:05   -26.346091c -6.20       c   +0.0000
iter:  53 03:40:47   -26.346091c -4.37       c   +0.0000
iter:  54 03:42:29   -26.346091c -6.11       c   +0.0000
iter:  55 03:43:17   -26.346091c -6.21       c   +0.0000
iter:  56 03:45:01   -26.346089c -3.35       c   +0.0000
iter:  57 03:46:44   -26.346091c -6.40       c   +0.0000
iter:  58 03:47:31   -26.346091c -5.40       c   +0.0000
iter:  59 03:49:14   -26.346091c -4.04       c   +0.0000
iter:  60 03:50:57   -26.346091c -6.95       c   +0.0000
iter:  61 03:51:45   -26.346091c -5.73       c   +0.0000
iter:  62 03:53:27   -26.346091c -4.65       c   +0.0000
iter:  63 03:55:11   -26.346091c -6.45       c   +0.0000
iter:  64 03:55:58   -26.346091c -5.19       c   +0.0000
iter:  65 03:57:40   -26.346091c -4.90       c   +0.0000
iter:  66 03:58:46   -26.346091c -7.39       c   +0.0000
iter:  67 03:59:36   -26.346091c -7.33       c   +0.0000
iter:  68 04:01:19   -26.346090c -3.99       c   +0.0000
iter:  69 04:03:01   -26.346091c -4.47       c   +0.0000
iter:  70 04:04:44   -26.346090c -3.41       c   +0.0000
iter:  71 04:05:51   -26.346091c -6.44       c   +0.0000
iter:  72 04:07:33   -26.346091c -4.27       c   +0.0000
iter:  73 04:08:23   -26.346091c -6.46       c   +0.0000
iter:  74 04:10:06   -26.346091c -5.44       c   +0.0000
iter:  75 04:10:54   -26.346091c -6.42       c   +0.0000
iter:  76 04:11:41   -26.346091c -6.96       c   +0.0000
iter:  77 04:13:23   -26.346090c -3.73       c   +0.0000
iter:  78 04:15:04   -26.346091c -6.45       c   +0.0000
iter:  79 04:15:53   -26.346091c -5.87       c   +0.0000
iter:  80 04:17:34   -26.346091c -4.28       c   +0.0000
iter:  81 04:18:59   -26.346091c -6.20       c   +0.0000
iter:  82 04:19:43   -26.346091c -4.87       c   +0.0000
iter:  83 04:21:14   -26.346091c -4.04       c   +0.0000
iter:  84 04:22:29   -26.346091c -4.30       c   +0.0000
iter:  85 04:23:12   -26.346091c -6.26       c   +0.0000
iter:  86 04:24:27   -26.346091c -4.90       c   +0.0000
iter:  87 04:25:42   -26.346091c -5.24       c   +0.0000
iter:  88 04:26:24   -26.346091c -4.67       c   +0.0000
iter:  89 04:27:07   -26.346091c -6.17       c   +0.0000
iter:  90 04:27:50   -26.346091c -5.60       c   +0.0000
iter:  91 04:29:21   -26.345189c -0.66       c   +0.0000
iter:  92 04:30:51   -26.346091c -4.45       c   +0.0000
iter:  93 04:32:22   -26.346091c -5.10       c   +0.0000
iter:  94 04:33:05   -26.346091c -6.38       c   +0.0000
iter:  95 04:33:48   -26.346091c -6.35       c   +0.0000
iter:  96 04:35:18   -26.346091c -4.06       c   +0.0000
iter:  97 04:36:49   -26.346091c -5.68       c   +0.0000
iter:  98 04:37:32   -26.346091c -6.73       c   +0.0000
iter:  99 04:39:02   -26.346084c -2.77       c   +0.0000
iter: 100 04:40:34   -26.346091c -5.23       c   +0.0000
iter: 101 04:41:17   -26.346091c -6.82       c   +0.0000
iter: 102 04:42:46   -26.346081c -2.59       c   +0.0000
iter: 103 04:44:04   -26.346091c -5.64       c   +0.0000
iter: 104 04:44:42   -26.346091c -6.91       c   +0.0000
iter: 105 04:46:04   -26.346029c -1.83       c   +0.0000
iter: 106 04:47:25   -26.346091c -5.36       c   +0.0000
iter: 107 04:48:04   -26.346091c -6.79       c   +0.0000
iter: 108 04:49:24   -26.346065c -2.20       c   +0.0000
iter: 109 04:50:43   -26.346091c -5.66       c   +0.0000
iter: 110 04:51:20   -26.346091c -7.43c      c   +0.0000

Occupied states converged after 256 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:51:30   -8.760868     7.4e-01
iter:   2  04:51:45   -8.769848     4.3e-01
iter:   3  04:52:01   -8.782584     9.7e-01
iter:   4  04:52:16   -8.770578     7.5e+00
iter:   5  04:52:32   -8.781142     7.4e-01
iter:   6  04:52:47   -8.784971     2.1e-01
iter:   7  04:53:03   -8.786238     2.6e-01
iter:   8  04:53:18   -8.783991     3.7e-01
iter:   9  04:53:34   -8.778487     2.9e+00
iter:  10  04:53:50   -8.784884     4.2e-01
iter:  11  04:54:06   -8.786837     7.7e-02
iter:  12  04:54:22   -8.787565     1.8e-01
iter:  13  04:54:38   -8.787324     1.7e+00
iter:  14  04:54:52   -8.788027     1.0e-01
iter:  15  04:55:09   -8.788298     1.0e-02
iter:  16  04:55:25   -8.788277     4.6e-02
iter:  17  04:55:41   -8.788367     3.6e-02
iter:  18  04:55:57   -8.788122     9.0e-02
iter:  19  04:56:14   -8.788364     2.0e-02
iter:  20  04:56:29   -8.788440     1.0e-02
iter:  21  04:56:46   -8.788456     1.6e-02
iter:  22  04:57:01   -8.788291     1.6e-01
iter:  23  04:57:16   -8.788351     2.6e-02
iter:  24  04:57:31   -8.788412     8.5e-03
iter:  25  04:57:47   -8.788438     1.5e-02
iter:  26  04:58:02   -8.788473     1.5e-02
iter:  27  04:58:16   -8.788397     2.5e-02
iter:  28  04:58:32   -8.788459     1.4e-02
iter:  29  04:58:49   -8.788463     1.2e-02
iter:  30  04:59:05   -8.788486     1.3e-02
iter:  31  04:59:21   -8.788360     1.8e-01
iter:  32  04:59:38   -8.788460     1.5e-02
iter:  33  04:59:54   -8.788497     1.1e-02
iter:  34  05:00:11   -8.788528     1.1e-02
iter:  35  05:00:27   -8.788486     5.3e-02
iter:  36  05:00:44   -8.788517     5.3e-03
iter:  37  05:00:59   -8.788530     1.8e-03
iter:  38  05:01:15   -8.788536     6.9e-03
iter:  39  05:01:31   -8.788532     9.1e-03
iter:  40  05:01:47   -8.788540     3.0e-02
iter:  41  05:02:02   -8.788522     1.3e-02
iter:  42  05:02:19   -8.788551     1.5e-03
iter:  43  05:02:36   -8.788558     1.2e-03
iter:  44  05:02:52   -8.788542     7.0e-03
iter:  45  05:03:08   -8.788508     2.1e-02
iter:  46  05:03:24   -8.788496     1.0e-02
iter:  47  05:03:38   -8.788516     8.7e-03
iter:  48  05:03:54   -8.788487     7.2e-02
iter:  49  05:04:10   -8.788535     5.0e-03
iter:  50  05:04:26   -8.788546     1.8e-03
iter:  51  05:04:42   -8.788547     9.5e-03
iter:  52  05:04:56   -8.788515     1.3e-02
iter:  53  05:05:13   -8.788361     8.2e-02
iter:  54  05:05:29   -8.788261     1.7e-02
iter:  55  05:05:45   -8.788237     1.4e-02
iter:  56  05:06:00   -8.788111     3.8e-02
iter:  57  05:06:15   -8.787973     1.7e-01
iter:  58  05:06:32   -8.787658     1.4e-01
iter:  59  05:06:48   -8.787265     1.3e-01
iter:  60  05:07:04   -8.786719     1.5e-01
iter:  61  05:07:19   -8.786003     1.6e-01
iter:  62  05:07:35   -8.785297     1.2e-01
iter:  63  05:07:51   -8.785572     1.3e-01
iter:  64  05:08:07   -8.786669     6.7e-02
iter:  65  05:08:23   -8.781308     7.8e+00
iter:  66  05:08:39   -8.784876     1.9e+00
iter:  67  05:08:56   -8.786966     1.4e-01
iter:  68  05:09:12   -8.787023     7.1e-02
iter:  69  05:09:27   -8.787402     2.4e-01
iter:  70  05:09:44   -8.787237     1.7e-01
iter:  71  05:09:59   -8.787655     5.9e-02
iter:  72  05:10:15   -8.787901     3.6e-02
iter:  73  05:10:32   -8.787889     2.3e-02
iter:  74  05:10:48   -8.787735     4.0e-01
iter:  75  05:11:02   -8.786980     4.8e-01
iter:  76  05:11:17   -8.787659     4.0e-02
iter:  77  05:11:34   -8.787923     2.9e-02
iter:  78  05:11:50   -8.788124     2.9e-02
iter:  79  05:12:07   -8.788036     3.1e-01
iter:  80  05:12:22   -8.788134     1.6e-02
iter:  81  05:12:35   -8.788166     2.5e-03
iter:  82  05:12:50   -8.788183     5.9e-03
iter:  83  05:13:05   -8.788185     1.0e-02
iter:  84  05:13:21   -8.788013     3.1e-01
iter:  85  05:13:38   -8.788153     5.3e-03
iter:  86  05:13:53   -8.788173     2.7e-03
iter:  87  05:14:09   -8.788185     9.9e-03
iter:  88  05:14:25   -8.788170     8.7e-03
iter:  89  05:14:39   -8.788147     5.3e-03
iter:  90  05:14:55   -8.788170     2.6e-03
iter:  91  05:15:11   -8.788163     1.5e-02
iter:  92  05:15:27   -8.788153     2.0e-02
iter:  93  05:15:43   -8.788181     4.0e-03
iter:  94  05:15:58   -8.788193     1.1e-03
iter:  95  05:16:14   -8.788174     6.9e-03
iter:  96  05:16:30   -8.788169     9.1e-03
iter:  97  05:16:47   -8.788139     7.3e-02
iter:  98  05:17:03   -8.788178     2.0e-03
iter:  99  05:17:18   -8.788185     1.2e-03
iter: 100  05:17:34   -8.788198     7.4e-04

LUMO did not converged after 100 iterations

Converged after 110 iterations.

Dipole moment: (-0.000006, 0.000001, 0.000258) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.016547)
   1 C  ( 0.000000,  0.000000, -0.016476)
   2 H  ( 0.000000,  0.000000,  0.000466)
   3 H  ( 0.000000,  0.000000,  0.000466)
   4 H  ( 0.000000,  0.000000,  0.000478)
   5 H  ( 0.000000,  0.000000,  0.000478)

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

Kinetic:        +38.728661
Potential:      -37.591922
External:        +0.000000
XC:             -27.569725
Entropy (-ST):   +0.000000
Local:           +0.087004
SIC:             +0.000000
--------------------------
Free energy:    -26.345982
Extrapolated:   -26.345982

Spin contamination: 0.371500 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.57842    1.00000    -19.92926    1.00000
    1    -14.64513    1.00000    -14.50394    1.00000
    2    -12.05285    1.00000    -12.09167    1.00000
    3    -10.75322    1.00000    -10.80648    1.00000
    4     -8.94288    1.00000     -8.89730    1.00000
    5     -1.73136    1.00000     -7.77990    1.00000
    6     -7.29165    0.00000     -1.49828    0.00000
    7     -0.61075    0.00000     -0.37401    0.00000
    8     -0.18201    0.00000      0.09659    0.00000
    9     -0.04647    0.00000      0.12777    0.00000
   10      0.03806    0.00000      0.32871    0.00000
   11      0.43082    0.00000      0.52934    0.00000
   12      0.48385    0.00000      0.61975    0.00000
   13      0.50686    0.00000      0.68172    0.00000
   14      0.56391    0.00000      0.69734    0.00000
   15      0.62729    0.00000      0.74331    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.787     1.787   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.674     0.053   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:                                0.653     0.653   0.0% |
 Hartree integrate/restrict:                 0.981     0.981   0.0% |
 Poisson:                                    4.727     0.192   0.0% |
  Communicate from 1D:                       0.732     0.732   0.0% |
  Communicate from 2D:                       0.688     0.688   0.0% |
  Communicate to 1D:                         0.630     0.630   0.0% |
  Communicate to 2D:                         0.829     0.829   0.0% |
  FFT 1D:                                    0.590     0.590   0.0% |
  FFT 2D:                                    1.066     1.066   0.0% |
 XC 3D grid:                                18.167    18.167   0.2% |
 vbar:                                       0.091     0.091   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                9417.620    17.751   0.2% |
 Apply hamiltonian:                         11.529    11.529   0.1% |
 Density:                                    0.740     0.000   0.0% |
  Atomic density matrices:                   0.056     0.056   0.0% |
  Mix:                                       0.549     0.549   0.0% |
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                            0.108     0.087   0.0% |
   Symmetrize density:                       0.021     0.021   0.0% |
 Direct Minimisation step:                9317.968   191.523   2.0% ||
  Apply hamiltonian:                        10.752    10.752   0.1% |
  Density:                                   2.682     0.000   0.0% |
   Atomic density matrices:                  0.102     0.102   0.0% |
   Mix:                                      2.096     2.096   0.0% |
   Multipole moments:                        0.085     0.085   0.0% |
   Pseudo density:                           0.400     0.400   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   4281.538  4281.538  45.2% |-----------------|
  Hamiltonian:                              39.191     0.053   0.0% |
   Atomic:                                   0.022     0.022   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.897     0.897   0.0% |
   Hartree integrate/restrict:               1.192     1.192   0.0% |
   New Kinetic Energy:                       4.078     4.078   0.0% |
   Poisson:                                  6.580     0.360   0.0% |
    Communicate from 1D:                     0.982     0.982   0.0% |
    Communicate from 2D:                     0.904     0.904   0.0% |
    Communicate to 1D:                       0.938     0.938   0.0% |
    Communicate to 2D:                       1.275     1.275   0.0% |
    FFT 1D:                                  0.873     0.873   0.0% |
    FFT 2D:                                  1.248     1.248   0.0% |
   XC 3D grid:                              26.225    26.225   0.3% |
   vbar:                                     0.144     0.144   0.0% |
  Inner loop:                             4503.292   136.454   1.4% ||
   Energy and gradients:                   904.904     9.008   0.1% |
    Unitary gradients:                      46.663    46.663   0.5% |
    e/g grid calculations:                 849.233    22.049   0.2% |
     Apply hamiltonian:                    827.183   827.183   8.7% |--|
   Unitary matrix:                           0.505     0.505   0.0% |
   Update Kohn-Sham energy:               3461.429     0.832   0.0% |
    Density:                               199.699     0.030   0.0% |
     Atomic density matrices:               19.342    19.342   0.2% |
     Mix:                                  146.093   146.093   1.5% ||
     Multipole moments:                      8.508     8.508   0.1% |
     Pseudo density:                        25.726    25.702   0.3% |
      Symmetrize density:                    0.024     0.024   0.0% |
    Hamiltonian:                          3260.898     4.059   0.0% |
     Atomic:                                 0.392     0.391   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.526     0.526   0.0% |
     Communicate:                           75.424    75.424   0.8% |
     Hartree integrate/restrict:           105.172   105.172   1.1% |
     New Kinetic Energy:                   322.050   322.050   3.4% ||
     Poisson:                              531.105    20.831   0.2% |
      Communicate from 1D:                  85.897    85.897   0.9% |
      Communicate from 2D:                  80.226    80.226   0.8% |
      Communicate to 1D:                    71.875    71.875   0.8% |
      Communicate to 2D:                    92.511    92.511   1.0% |
      FFT 1D:                               71.852    71.852   0.8% |
      FFT 2D:                              107.914   107.914   1.1% |
     XC 3D grid:                          2212.143  2212.143  23.3% |--------|
     vbar:                                  10.027    10.027   0.1% |
  LUMO gradient:                           214.347    47.226   0.5% |
   Apply hamiltonian:                      167.122   167.122   1.8% ||
  Orthonormalize:                           74.643     0.166   0.0% |
   Orthonormalize:                           0.451     0.000   0.0% |
    calc_s_matrix:                           0.064     0.064   0.0% |
    inverse-cholesky:                        0.157     0.157   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.228     0.228   0.0% |
   calc_s_matrix:                           16.881    16.881   0.2% |
   inverse-cholesky:                        24.193    24.193   0.3% |
   projections:                              0.753     0.753   0.0% |
   rotate_psi_s:                            32.198    32.198   0.3% |
 Hamiltonian:                               12.339     0.025   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.022     0.022   0.0% |
  Communicate:                               0.252     0.252   0.0% |
  Hartree integrate/restrict:                0.422     0.422   0.0% |
  New Kinetic Energy:                        1.353     1.353   0.0% |
  Poisson:                                   2.122     0.043   0.0% |
   Communicate from 1D:                      0.354     0.354   0.0% |
   Communicate from 2D:                      0.300     0.300   0.0% |
   Communicate to 1D:                        0.305     0.305   0.0% |
   Communicate to 2D:                        0.430     0.430   0.0% |
   FFT 1D:                                   0.298     0.298   0.0% |
   FFT 2D:                                   0.392     0.392   0.0% |
  XC 3D grid:                                8.109     8.109   0.1% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                56.841     1.553   0.0% |
  Energy and gradients:                     11.576     0.096   0.0% |
   Unitary gradients:                        0.522     0.522   0.0% |
   e/g grid calculations:                   10.957     0.426   0.0% |
    Apply hamiltonian:                      10.531    10.531   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  43.711     0.003   0.0% |
   Density:                                  2.512     0.000   0.0% |
    Atomic density matrices:                 0.250     0.250   0.0% |
    Mix:                                     1.849     1.849   0.0% |
    Multipole moments:                       0.108     0.108   0.0% |
    Pseudo density:                          0.304     0.304   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             41.196     0.070   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.919     0.919   0.0% |
    Hartree integrate/restrict:              1.252     1.252   0.0% |
    New Kinetic Energy:                      4.693     4.693   0.0% |
    Poisson:                                 6.374     0.190   0.0% |
     Communicate from 1D:                    0.902     0.902   0.0% |
     Communicate from 2D:                    0.943     0.943   0.0% |
     Communicate to 1D:                      0.907     0.907   0.0% |
     Communicate to 2D:                      1.029     1.029   0.0% |
     FFT 1D:                                 1.020     1.020   0.0% |
     FFT 2D:                                 1.382     1.382   0.0% |
    XC 3D grid:                             27.762    27.762   0.3% |
    vbar:                                    0.124     0.124   0.0% |
 Orthonormalize:                             0.452     0.000   0.0% |
  Orthonormalize:                            0.452     0.000   0.0% |
   calc_s_matrix:                            0.080     0.080   0.0% |
   inverse-cholesky:                         0.204     0.204   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.167     0.167   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      35.872    35.872   0.4% |
-------------------------------------------------------------------
Total:                                              9479.956 100.0%

Memory usage: 2.36 GiB
Date: Wed Jul 19 05:18:39 2023
