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

User:   aes38@compute-79
Date:   Fri Jul 14 16:18:01 2023
Arch:   x86_64
Pid:    1365466
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/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,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 2},
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson 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: 3450.46 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

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

Number of atoms: 4
Number of atomic orbitals: 10
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:23:32   -15.105247  +2.86       c   +0.0000
iter:   2 16:28:56   -18.003438  +2.21       c   +0.0000
iter:   3 16:33:51   -18.740419  +1.55       c   -0.0000
iter:   4 16:38:45   -19.021189  +0.30       c   -0.0000
iter:   5 16:42:19   -19.021246  +1.14       c   -0.0000
iter:   6 16:46:21   -18.927305  +1.60       c   -0.0000
iter:   7 16:51:07   -19.096429  -0.59       c   -0.0000
iter:   8 16:54:37   -19.098279  -0.86       c   -0.0000
iter:   9 16:57:37   -19.098784c -0.25       c   -0.0000
iter:  10 17:00:46   -19.083381  +0.73       c   -0.0000
iter:  11 17:03:54   -19.101057  -0.98       c   -0.0000
iter:  12 17:05:59   -19.101465  -2.02       c   -0.0000
iter:  13 17:08:04   -19.101569c -1.90       c   -0.0000
iter:  14 17:10:13   -19.101633c -2.58       c   -0.0000
iter:  15 17:12:19   -19.101617c -2.12       c   -0.0000
iter:  16 17:14:26   -19.101636c -2.36       c   -0.0000
iter:  17 17:16:32   -19.101652c -3.54       c   -0.0000
iter:  18 17:18:39   -19.101653c -4.28       c   -0.0000
iter:  19 17:19:52   -19.101653c -3.56       c   -0.0000
iter:  20 17:21:59   -19.101651c -3.03       c   -0.0000
iter:  21 17:23:09   -19.101654c -4.34       c   -0.0000
iter:  22 17:23:37   -19.101654c -4.95       c   -0.0000
iter:  23 17:24:03   -19.101654c -5.45       c   -0.0000
iter:  24 17:24:28   -19.101654c -4.65       c   -0.0000
iter:  25 17:24:53   -19.101654c -5.13       c   -0.0000
iter:  26 17:25:19   -19.101654c -6.39       c   -0.0000
iter:  27 17:25:45   -19.101654c -6.97       c   -0.0000
iter:  28 17:26:11   -19.101654c -6.15       c   -0.0000
iter:  29 17:26:35   -19.101654c -5.11       c   -0.0000
iter:  30 17:27:01   -19.101654c -5.45       c   -0.0000
iter:  31 17:28:14   -19.101654c -5.92       c   -0.0000
iter:  32 17:28:40   -19.101654c -4.58       c   -0.0000
iter:  33 17:29:51   -19.101654c -5.67       c   -0.0000
iter:  34 17:30:16   -19.101654c -5.58       c   -0.0000
iter:  35 17:31:28   -19.101654c -5.11       c   -0.0000
iter:  36 17:31:54   -19.101654c -6.15       c   -0.0000
iter:  37 17:33:06   -19.101654c -5.45       c   -0.0000
iter:  38 17:33:33   -19.101654c -5.78       c   -0.0000
iter:  39 17:34:44   -19.101654c -5.46       c   -0.0000
iter:  40 17:35:11   -19.101654c -5.11       c   -0.0000
iter:  41 17:36:22   -19.101654c -4.48       c   -0.0000
iter:  42 17:38:00   -19.101654c -5.73       c   -0.0000
iter:  43 17:38:26   -19.101654c -5.28       c   -0.0000
iter:  44 17:38:52   -19.101654c -5.63       c   -0.0000
iter:  45 17:40:59   -19.101654c -4.43       c   -0.0000
iter:  46 17:43:05   -19.101654c -6.16       c   -0.0000
iter:  47 17:44:16   -19.101654c -3.89       c   -0.0000
iter:  48 17:44:41   -19.101653c -3.52       c   -0.0000
iter:  49 17:46:48   -19.101654c -4.28       c   -0.0000
iter:  50 17:47:58   -19.101654c -4.34       c   -0.0000
iter:  51 17:50:05   -19.101653c -3.45       c   -0.0000
iter:  52 17:51:17   -19.101654c -3.93       c   -0.0000
iter:  53 17:53:23   -19.101654c -3.89       c   -0.0000
iter:  54 17:55:30   -19.101651c -3.16       c   -0.0000
iter:  55 17:57:38   -19.101654c -3.97       c   -0.0000
iter:  56 17:59:43   -19.101654c -4.24       c   -0.0000
iter:  57 18:00:09   -19.101654c -4.38       c   -0.0000
iter:  58 18:01:18   -19.101654c -4.20       c   -0.0000
iter:  59 18:03:23   -19.101653c -3.53       c   -0.0000
iter:  60 18:05:29   -19.101653c -3.44       c   -0.0000
iter:  61 18:06:42   -19.101654c -6.44       c   -0.0000
iter:  62 18:07:07   -19.101654c -6.77       c   -0.0000
iter:  63 18:09:15   -19.101654c -4.46       c   -0.0000
iter:  64 18:10:28   -19.101654c -4.49       c   -0.0000
iter:  65 18:12:35   -19.101652c -3.27       c   -0.0000
iter:  66 18:14:40   -19.101654c -5.42       c   -0.0000
iter:  67 18:15:07   -19.101654c -7.04       c   -0.0000
iter:  68 18:15:33   -19.101654c -7.82c      c   -0.0000

Occupied states converged after 639 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:15:41   -7.095451     1.9e+03
iter:   2  18:15:51   -7.645968     4.3e+02
iter:   3  18:16:03   -7.562800     9.0e+02
iter:   4  18:16:15   -7.923968     1.2e+02
iter:   5  18:16:27   -7.515324     1.2e+03
iter:   6  18:16:38   -7.935496     5.2e+01
iter:   7  18:16:49   -7.954731     4.6e+01
iter:   8  18:17:01   -7.966445     2.5e+01
iter:   9  18:17:12   -7.831438     4.1e+02
iter:  10  18:17:24   -7.889906     2.5e+02
iter:  11  18:17:35   -7.973075     2.0e+01
iter:  12  18:17:46   -7.978297     8.0e+00
iter:  13  18:17:58   -7.973771     2.2e+01
iter:  14  18:18:09   -7.850592     3.8e+02
iter:  15  18:18:20   -7.975820     1.6e+01
iter:  16  18:18:31   -7.981045     2.5e+00
iter:  17  18:18:43   -7.977578     1.3e+01
iter:  18  18:18:54   -7.966808     4.7e+01
iter:  19  18:19:05   -7.978218     1.1e+01
iter:  20  18:19:17   -7.981940     8.3e-01
iter:  21  18:19:28   -7.981768     1.7e+00
iter:  22  18:19:39   -7.979453     8.2e+00
iter:  23  18:19:52   -7.977178     1.5e+01
iter:  24  18:20:03   -7.982223     3.1e-01
iter:  25  18:20:15   -7.982058     1.1e+00
iter:  26  18:20:27   -7.982217     7.1e-01
iter:  27  18:20:38   -7.978170     1.2e+01
iter:  28  18:20:50   -7.982207     6.2e-01
iter:  29  18:21:01   -7.982275     4.7e-01
iter:  30  18:21:13   -7.981695     2.1e+00
iter:  31  18:21:24   -7.975936     1.9e+01
iter:  32  18:21:36   -7.982159     7.3e-01
iter:  33  18:21:47   -7.982356     2.1e-01
iter:  34  18:21:59   -7.981992     1.2e+00
iter:  35  18:22:09   -7.981439     2.7e+00
iter:  36  18:22:20   -7.978786     1.0e+01
iter:  37  18:22:32   -7.982263     1.2e-01
iter:  38  18:22:43   -7.982137     6.6e-01
iter:  39  18:22:54   -7.982012     1.2e+00
iter:  40  18:23:06   -7.981582     2.6e+00
iter:  41  18:23:17   -7.981659     2.4e+00
iter:  42  18:23:29   -7.982458     8.7e-02
iter:  43  18:23:40   -7.982441     2.0e-01
iter:  44  18:23:52   -7.982355     4.7e-01
iter:  45  18:24:03   -7.978694     1.1e+01
iter:  46  18:24:14   -7.982343     4.3e-01
iter:  47  18:24:27   -7.982490     1.7e-02
iter:  48  18:24:38   -7.982332     4.4e-01
iter:  49  18:24:49   -7.982207     7.7e-01
iter:  50  18:25:00   -7.979876     7.6e+00
iter:  51  18:25:12   -7.982416     4.1e-02
iter:  52  18:25:23   -7.982436     1.3e-02
iter:  53  18:25:35   -7.982343     3.3e-01
iter:  54  18:25:46   -7.982373     2.4e-01
iter:  55  18:25:58   -7.981816     1.9e+00
iter:  56  18:26:09   -7.982450     6.1e-02
iter:  57  18:26:21   -7.982417     1.9e-01
iter:  58  18:26:33   -7.982412     2.0e-01
iter:  59  18:26:44   -7.980982     4.3e+00
iter:  60  18:26:56   -7.982415     1.3e-01
iter:  61  18:27:07   -7.982457     5.4e-03
iter:  62  18:27:19   -7.982386     1.7e-01
iter:  63  18:27:30   -7.982372     1.7e-01
iter:  64  18:27:42   -7.982163     7.5e-01
iter:  65  18:27:53   -7.982083     9.4e-01
iter:  66  18:28:05   -7.982416     1.3e-02
iter:  67  18:28:16   -7.982422     1.7e-02
iter:  68  18:28:27   -7.982378     1.9e-01
iter:  69  18:28:39   -7.982290     4.6e-01
iter:  70  18:28:49   -7.982403     1.2e-01
iter:  71  18:29:01   -7.982438     5.7e-03
iter:  72  18:29:12   -7.982414     2.8e-02
iter:  73  18:29:24   -7.981526     2.5e+00
iter:  74  18:29:35   -7.982367     8.2e-02
iter:  75  18:29:47   -7.982393     8.7e-04
iter:  76  18:29:58   -7.982361     6.6e-02
iter:  77  18:30:10   -7.982347     1.0e-01
iter:  78  18:30:22   -7.981966     1.2e+00
iter:  79  18:30:33   -7.982388     1.0e-02
iter:  80  18:30:45   -7.982396     9.0e-03
iter:  81  18:30:57   -7.982385     8.8e-02
iter:  82  18:31:08   -7.982293     3.7e-01
iter:  83  18:31:20   -7.982412     1.9e-02
iter:  84  18:31:31   -7.982409     1.6e-02
iter:  85  18:31:43   -7.982369     1.0e-01
iter:  86  18:31:55   -7.982262     3.3e-01
iter:  87  18:32:06   -7.982355     5.9e-02
iter:  88  18:32:18   -7.982363     9.1e-03
iter:  89  18:32:29   -7.982334     7.9e-02
iter:  90  18:32:41   -7.982272     2.5e-01
iter:  91  18:32:53   -7.982348     7.1e-02
iter:  92  18:33:04   -7.982369     5.1e-02
iter:  93  18:33:16   -7.982376     6.4e-02
iter:  94  18:33:27   -7.982181     6.5e-01
iter:  95  18:33:39   -7.982379     7.1e-02
iter:  96  18:33:51   -7.982399     1.2e-02
iter:  97  18:34:03   -7.982397     6.4e-03
iter:  98  18:34:15   -7.982386     1.9e-02
iter:  99  18:34:27   -7.982271     3.1e-01
iter: 100  18:34:38   -7.982376     7.4e-03

LUMO did not converged after 100 iterations

Converged after 68 iterations.

Dipole moment: (0.000000, 0.000000, -0.276367) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.308256)
   1 C  ( 0.000000,  0.000000,  0.230259)
   2 H  ( 0.000000,  0.000000, -0.069127)
   3 H  ( 0.000000,  0.000000, -0.069127)

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

Kinetic:        +26.199267
Potential:      -26.510344
External:        +0.000000
XC:             -19.164332
Entropy (-ST):   +0.000000
Local:           +0.373754
SIC:             +0.000000
--------------------------
Free energy:    -19.101654
Extrapolated:   -19.101654

Spin contamination: 0.868280 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.04018    1.00000    -27.59835    1.00000
    1    -15.65317    1.00000    -15.51596    1.00000
    2    -12.12048    1.00000    -12.94449    1.00000
    3    -11.47330    1.00000    -11.72132    1.00000
    4    -10.48660    1.00000     -9.82788    1.00000
    5     -3.13167    1.00000     -8.15828    1.00000
    6     -6.33783    0.00000     -1.66575    0.00000
    7     -0.54984    0.00000     -0.36653    0.00000
    8      0.15296    0.00000      0.20579    0.00000
    9      0.15992    0.00000      0.22162    0.00000
   10      0.18584    0.00000      0.43357    0.00000
   11      0.52667    0.00000      0.55962    0.00000
   12      0.65052    0.00000      0.66917    0.00000
   13      0.65516    0.00000      0.72706    0.00000
   14      0.68185    0.00000      0.74521    0.00000
   15      0.72482    0.00000      0.77859    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.858     0.858   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.442     0.017   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:                                0.297     0.297   0.0% |
 Hartree integrate/restrict:                 0.485     0.485   0.0% |
 Poisson:                                    2.061     0.081   0.0% |
  Communicate from 1D:                       0.374     0.374   0.0% |
  Communicate from 2D:                       0.399     0.399   0.0% |
  Communicate to 1D:                         0.309     0.309   0.0% |
  Communicate to 2D:                         0.395     0.395   0.0% |
  FFT 1D:                                    0.174     0.174   0.0% |
  FFT 2D:                                    0.329     0.329   0.0% |
 XC 3D grid:                                 8.540     8.540   0.1% |
 vbar:                                       0.040     0.040   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                8549.075     8.728   0.1% |
 Apply hamiltonian:                          7.103     7.103   0.1% |
 Density:                                    0.455     0.000   0.0% |
  Atomic density matrices:                   0.161     0.161   0.0% |
  Mix:                                       0.233     0.233   0.0% |
  Multipole moments:                         0.018     0.018   0.0% |
  Pseudo density:                            0.043     0.043   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                8515.730   186.042   2.2% ||
  Apply hamiltonian:                         5.466     5.466   0.1% |
  Density:                                   1.157     0.000   0.0% |
   Atomic density matrices:                  0.119     0.119   0.0% |
   Mix:                                      0.874     0.874   0.0% |
   Multipole moments:                        0.023     0.023   0.0% |
   Pseudo density:                           0.140     0.140   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2026.522  2026.522  23.6% |--------|
  Hamiltonian:                              17.147     0.024   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:                              0.338     0.338   0.0% |
   Hartree integrate/restrict:               0.521     0.521   0.0% |
   New Kinetic Energy:                       2.015     2.015   0.0% |
   Poisson:                                  2.974     0.134   0.0% |
    Communicate from 1D:                     0.693     0.693   0.0% |
    Communicate from 2D:                     0.528     0.528   0.0% |
    Communicate to 1D:                       0.411     0.411   0.0% |
    Communicate to 2D:                       0.549     0.549   0.0% |
    FFT 1D:                                  0.247     0.247   0.0% |
    FFT 2D:                                  0.412     0.412   0.0% |
   XC 3D grid:                              11.168    11.168   0.1% |
   vbar:                                     0.104     0.104   0.0% |
  Inner loop:                             5957.308   115.980   1.4% ||
   Energy and gradients:                   491.764    18.927   0.2% |
    Unitary gradients:                      40.180    40.180   0.5% |
    e/g grid calculations:                 432.656    27.328   0.3% |
     Apply hamiltonian:                    405.328   405.328   4.7% |-|
   Partial Hessian diagonalization:       3927.117     0.817   0.0% |
    FD Hessian vector product:            3923.260   115.336   1.3% ||
     Energy and gradients:                 970.940    37.296   0.4% |
      Unitary gradients:                    77.025    77.025   0.9% |
      e/g grid calculations:               856.619    55.181   0.6% |
       Apply hamiltonian:                  801.438   801.438   9.3% |---|
     Unitary matrix:                         0.272     0.272   0.0% |
     Update Kohn-Sham energy:             2836.712     0.681   0.0% |
      Density:                             187.883     0.016   0.0% |
       Atomic density matrices:             45.413    45.413   0.5% |
       Mix:                                110.144   110.144   1.3% ||
       Multipole moments:                    3.808     3.808   0.0% |
       Pseudo density:                      28.503    28.481   0.3% |
        Symmetrize density:                  0.021     0.021   0.0% |
      Hamiltonian:                        2648.148     2.793   0.0% |
       Atomic:                               0.190     0.188   0.0% |
        XC Correction:                       0.002     0.002   0.0% |
       Calculate atomic Hamiltonians:        0.393     0.393   0.0% |
       Communicate:                         58.575    58.575   0.7% |
       Hartree integrate/restrict:          93.733    93.733   1.1% |
       New Kinetic Energy:                 303.852   303.852   3.5% ||
       Poisson:                            429.039    17.529   0.2% |
        Communicate from 1D:                76.350    76.350   0.9% |
        Communicate from 2D:                79.533    79.533   0.9% |
        Communicate to 1D:                  60.919    60.919   0.7% |
        Communicate to 2D:                  88.171    88.171   1.0% |
        FFT 1D:                             38.062    38.062   0.4% |
        FFT 2D:                             68.474    68.474   0.8% |
       XC 3D grid:                        1750.565  1750.565  20.4% |-------|
       vbar:                                 9.007     9.007   0.1% |
    Initial Krylov subspace:                 2.918     2.872   0.0% |
     Modified Gram-Schmidt:                  0.046     0.046   0.0% |
    Krylov subspace augmentation:            0.031     0.006   0.0% |
     Modified Gram-Schmidt:                  0.021     0.021   0.0% |
     New directions:                         0.004     0.004   0.0% |
    Preconditioner calculation:              0.043     0.043   0.0% |
    Rayleigh matrix diagonalization:         0.030     0.030   0.0% |
    Rayleigh matrix formation:               0.005     0.005   0.0% |
    Residual calculation:                    0.007     0.007   0.0% |
    Ritz vector calculation:                 0.006     0.006   0.0% |
   Unitary matrix:                           0.198     0.198   0.0% |
   Update Kohn-Sham energy:               1422.251     0.367   0.0% |
    Density:                                95.911     0.008   0.0% |
     Atomic density matrices:               23.557    23.557   0.3% |
     Mix:                                   56.432    56.432   0.7% |
     Multipole moments:                      1.758     1.758   0.0% |
     Pseudo density:                        14.155    14.148   0.2% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                          1325.972     1.395   0.0% |
     Atomic:                                 0.062     0.061   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.222     0.222   0.0% |
     Communicate:                           29.708    29.708   0.3% |
     Hartree integrate/restrict:            46.905    46.905   0.5% |
     New Kinetic Energy:                   153.388   153.388   1.8% ||
     Poisson:                              216.193     8.996   0.1% |
      Communicate from 1D:                  38.757    38.757   0.5% |
      Communicate from 2D:                  40.233    40.233   0.5% |
      Communicate to 1D:                    31.001    31.001   0.4% |
      Communicate to 2D:                    44.342    44.342   0.5% |
      FFT 1D:                               18.262    18.262   0.2% |
      FFT 2D:                               34.602    34.602   0.4% |
     XC 3D grid:                           873.268   873.268  10.2% |---|
     vbar:                                   4.832     4.832   0.1% |
  LUMO gradient:                           244.087    92.895   1.1% |
   Apply hamiltonian:                      151.192   151.192   1.8% ||
  Orthonormalize:                           78.001     0.105   0.0% |
   Orthonormalize:                           0.421     0.000   0.0% |
    calc_s_matrix:                           0.077     0.077   0.0% |
    inverse-cholesky:                        0.131     0.131   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.211     0.211   0.0% |
   calc_s_matrix:                           15.105    15.105   0.2% |
   inverse-cholesky:                        24.878    24.878   0.3% |
   projections:                              0.372     0.372   0.0% |
   rotate_psi_s:                            37.121    37.121   0.4% |
 Hamiltonian:                                6.894     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:                               0.124     0.124   0.0% |
  Hartree integrate/restrict:                0.180     0.180   0.0% |
  New Kinetic Energy:                        0.729     0.729   0.0% |
  Poisson:                                   1.094     0.053   0.0% |
   Communicate from 1D:                      0.276     0.276   0.0% |
   Communicate from 2D:                      0.157     0.157   0.0% |
   Communicate to 1D:                        0.165     0.165   0.0% |
   Communicate to 2D:                        0.191     0.191   0.0% |
   FFT 1D:                                   0.073     0.073   0.0% |
   FFT 2D:                                   0.178     0.178   0.0% |
  XC 3D grid:                                4.747     4.747   0.1% |
  vbar:                                      0.015     0.015   0.0% |
 Inner loop:                                 9.842     1.123   0.0% |
  Energy and gradients:                      2.258     0.055   0.0% |
   Unitary gradients:                        0.134     0.134   0.0% |
   e/g grid calculations:                    2.068     0.072   0.0% |
    Apply hamiltonian:                       1.997     1.997   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.461     0.001   0.0% |
   Density:                                  0.583     0.000   0.0% |
    Atomic density matrices:                 0.219     0.219   0.0% |
    Mix:                                     0.272     0.272   0.0% |
    Multipole moments:                       0.014     0.014   0.0% |
    Pseudo density:                          0.077     0.077   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.877     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:                             0.076     0.076   0.0% |
    Hartree integrate/restrict:              0.246     0.246   0.0% |
    New Kinetic Energy:                      0.734     0.734   0.0% |
    Poisson:                                 0.915     0.036   0.0% |
     Communicate from 1D:                    0.173     0.173   0.0% |
     Communicate from 2D:                    0.156     0.156   0.0% |
     Communicate to 1D:                      0.114     0.114   0.0% |
     Communicate to 2D:                      0.227     0.227   0.0% |
     FFT 1D:                                 0.099     0.099   0.0% |
     FFT 2D:                                 0.109     0.109   0.0% |
    XC 3D grid:                              3.885     3.885   0.0% |
    vbar:                                    0.015     0.015   0.0% |
 Orthonormalize:                             0.321     0.000   0.0% |
  Orthonormalize:                            0.321     0.000   0.0% |
   calc_s_matrix:                            0.053     0.053   0.0% |
   inverse-cholesky:                         0.114     0.114   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.152     0.152   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      18.614    18.614   0.2% |
-------------------------------------------------------------------
Total:                                              8579.991 100.0%

Memory usage: 4.03 GiB
Date: Fri Jul 14 18:34:58 2023
