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

User:   aes38@compute-32
Date:   Thu Jul 13 17:56:03 2023
Arch:   x86_64
Pid:    3657629
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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': 'davidsonunconv.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 1},
                searchdir_algo: {'name': 'LBFGS-P_GMF'},
                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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N 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: -1519.191991  # 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 preconditioning 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: 1545.18 MiB
  Calculator: 200.10 MiB
    Density: 75.25 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 55.67 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 69.17 MiB
      Arrays psit_nG: 58.67 MiB
      Eigensolver: 10.48 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 7
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

Positions:
   0 N     10.000000    9.765618   10.190514    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.703147    9.809486    ( 0.0000,  0.0000,  0.0000)
   2 H     10.811924    9.296853    9.809486    ( 0.0000,  0.0000,  0.0000)
   3 H      9.188076    9.296853    9.809486    ( 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   20.000000    0.000000   132     0.1515
  3. axis:    no     0.000000    0.000000   20.000000   132     0.1515

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1515

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 17:56:58    -8.847313  +1.15       c   -0.0000
iter:   2 17:57:41   -10.146382  +0.93       c   -0.0000
iter:   3 17:58:28   -11.983370  +0.66       c   +0.0000
iter:   4 17:59:15   -12.637423  +0.58       c   -0.0000
iter:   5 17:59:52   -12.828924  +0.25       c   -0.0000
iter:   6 18:00:34   -13.116160  +0.27       c   +0.0000
iter:   7 18:01:11   -13.174081  +0.14       c   -0.0000
iter:   8 18:01:48   -13.255505  -0.39       c   +0.0000
iter:   9 18:02:20   -13.276012  -0.48       c   +0.0000
iter:  10 18:02:52   -13.296378  -0.50       c   +0.0000
iter:  11 18:03:19   -13.305927  -0.68       c   -0.0000
iter:  12 18:03:39   -13.313114  -1.02       c   +0.0000
iter:  13 18:04:07   -13.317051  -1.19       c   +0.0000
iter:  14 18:04:34   -13.319825  -1.26       c   -0.0000
iter:  15 18:04:56   -13.321620  -1.45       c   -0.0000
iter:  16 18:05:17   -13.322821c -1.76       c   +0.0000
iter:  17 18:05:47   -13.323594c -1.93       c   +0.0000
iter:  18 18:06:04   -13.324129c -1.97       c   +0.0000
iter:  19 18:06:21   -13.324499c -2.11       c   +0.0000
iter:  20 18:06:35   -13.324743c -2.38       c   -0.0000
iter:  21 18:06:49   -13.324899c -2.64       c   -0.0000
iter:  22 18:07:02   -13.325001c -2.77       c   -0.0000
iter:  23 18:07:13   -13.325069c -2.90       c   +0.0000
iter:  24 18:07:23   -13.325114c -3.14       c   +0.0000
iter:  25 18:07:33   -13.325143c -3.38       c   -0.0000
iter:  26 18:07:43   -13.325163c -3.51       c   +0.0000
iter:  27 18:07:54   -13.325178c -3.60       c   +0.0000
iter:  28 18:08:04   -13.325188c -3.76       c   -0.0000
iter:  29 18:08:07   -13.325195c -3.95       c   -0.0000
iter:  30 18:08:17   -13.325200c -4.10       c   -0.0000
iter:  31 18:08:20   -13.325203c -4.21       c   -0.0000
iter:  32 18:08:23   -13.325206c -4.36       c   -0.0000
iter:  33 18:08:26   -13.325207c -4.56       c   -0.0000
iter:  34 18:08:29   -13.325209c -4.73       c   -0.0000
iter:  35 18:08:32   -13.325209c -4.88       c   -0.0000
iter:  36 18:08:35   -13.325210c -5.03       c   -0.0000
iter:  37 18:08:38   -13.325210c -5.18       c   -0.0000
iter:  38 18:08:41   -13.325211c -5.30       c   -0.0000
iter:  39 18:08:51   -13.325211c -5.39       c   -0.0000
iter:  40 18:08:54   -13.325211c -5.51       c   -0.0000
iter:  41 18:09:04   -13.325211c -5.62       c   -0.0000
iter:  42 18:09:07   -13.325211c -5.75       c   -0.0000
iter:  43 18:09:17   -13.325211c -5.84       c   +0.0000
iter:  44 18:09:20   -13.325211c -5.99       c   +0.0000
iter:  45 18:09:31   -13.325211c -6.11       c   +0.0000
iter:  46 18:09:34   -13.325211c -6.26       c   +0.0000
iter:  47 18:09:44   -13.325211c -6.30       c   -0.0000
iter:  48 18:09:47   -13.325211c -6.43       c   -0.0000
iter:  49 18:09:57   -13.325211c -6.40       c   +0.0000
iter:  50 18:10:00   -13.325211c -6.53       c   +0.0000
iter:  51 18:10:10   -13.325211c -6.25       c   +0.0000
iter:  52 18:10:13   -13.325211c -6.36       c   -0.0000
iter:  53 18:10:27   -13.325211c -5.56       c   -0.0000
iter:  54 18:10:37   -13.325211c -6.49       c   +0.0000
iter:  55 18:10:51   -13.325211c -5.50       c   +0.0000
iter:  56 18:11:05   -13.325211c -6.95       c   +0.0000
iter:  57 18:11:08   -13.325211c -7.93c      c   +0.0000

Occupied states converged after 352 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:11:09   -8.158722     7.6e+01
iter:   2  18:11:10   -8.241919     7.3e+01
iter:   3  18:11:10   -8.322572     7.0e+01
iter:   4  18:11:11   -8.408691     6.7e+01
iter:   5  18:11:12   -8.497391     6.3e+01
iter:   6  18:11:13   -8.595057     6.0e+01
iter:   7  18:11:14   -8.682256     5.7e+01
iter:   8  18:11:14   -8.763867     5.5e+01
iter:   9  18:11:15   -8.849223     5.2e+01
iter:  10  18:11:16   -8.935711     5.0e+01
iter:  11  18:11:17   -9.019351     4.7e+01
iter:  12  18:11:18   -9.103085     4.5e+01
iter:  13  18:11:19   -9.187598     4.3e+01
iter:  14  18:11:19   -9.271210     4.1e+01
iter:  15  18:11:20   -9.354197     3.9e+01
iter:  16  18:11:21   -9.437126     3.7e+01
iter:  17  18:11:22   -9.519669     3.5e+01
iter:  18  18:11:23   -9.601738     3.3e+01
iter:  19  18:11:24   -9.683519     3.1e+01
iter:  20  18:11:24   -9.765036     2.9e+01
iter:  21  18:11:25   -9.846289     2.7e+01
iter:  22  18:11:26   -9.927344     2.5e+01
iter:  23  18:11:27  -10.008255     2.3e+01
iter:  24  18:11:28  -10.089048     2.2e+01
iter:  25  18:11:29  -10.169731     2.0e+01
iter:  26  18:11:29  -10.250270     1.8e+01
iter:  27  18:11:30  -10.330572     1.6e+01
iter:  28  18:11:31  -10.410460     1.5e+01
iter:  29  18:11:32  -10.489658     1.3e+01
iter:  30  18:11:33  -10.567781     1.1e+01
iter:  31  18:11:34  -10.644325     9.8e+00
iter:  32  18:11:34  -10.718680     8.4e+00
iter:  33  18:11:35  -10.790148     7.0e+00
iter:  34  18:11:36  -10.857973     5.7e+00
iter:  35  18:11:37  -10.921388     4.6e+00
iter:  36  18:11:38  -10.979667     3.6e+00
iter:  37  18:11:39  -11.032175     2.7e+00
iter:  38  18:11:39  -11.078422     1.9e+00
iter:  39  18:11:40  -11.118104     1.3e+00
iter:  40  18:11:41  -11.151120     8.5e-01
iter:  41  18:11:42  -11.177582     5.1e-01
iter:  42  18:11:43  -11.197799     2.8e-01
iter:  43  18:11:43  -11.212254     1.5e-01
iter:  44  18:11:44  -11.221571     1.0e-01
iter:  45  18:11:45  -11.226482     1.1e-01
iter:  46  18:11:46  -11.227791     1.6e-01
iter:  47  18:11:47  -11.226338     2.4e-01
iter:  48  18:11:48  -11.222963     3.2e-01
iter:  49  18:11:48  -11.218469     3.9e-01
iter:  50  18:11:49  -11.213589     4.4e-01
iter:  51  18:11:50  -11.208949     4.7e-01
iter:  52  18:11:51  -11.205043     4.7e-01
iter:  53  18:11:52  -11.202204     4.5e-01
iter:  54  18:11:53  -11.200600     4.0e-01
iter:  55  18:11:53  -11.200229     3.4e-01
iter:  56  18:11:54  -11.200937     2.7e-01
iter:  57  18:11:55  -11.202442     2.0e-01
iter:  58  18:11:56  -11.204373     1.4e-01
iter:  59  18:11:57  -11.206311     9.2e-02
iter:  60  18:11:58  -11.207841     6.1e-02
iter:  61  18:11:58  -11.208607     4.6e-02
iter:  62  18:11:59  -11.208367     4.3e-02
iter:  63  18:12:00  -11.207052     4.8e-02
iter:  64  18:12:01  -11.204816     5.4e-02
iter:  65  18:12:02  -11.202065     5.7e-02
iter:  66  18:12:03  -11.199469     5.3e-02
iter:  67  18:12:03  -11.197901     4.2e-02
iter:  68  18:12:04  -11.198261     3.2e-02
iter:  69  18:12:05  -11.200820     2.8e-02
iter:  70  18:12:06  -11.204318     2.6e-02
iter:  71  18:12:07  -11.207081     2.0e-02
iter:  72  18:12:07  -11.208758     1.2e-02
iter:  73  18:12:08  -11.209629     5.4e-03
iter:  74  18:12:09  -11.209811     2.4e-03
iter:  75  18:12:10  -11.209465     2.7e-03
iter:  76  18:12:11  -11.208711     4.7e-03
iter:  77  18:12:12  -11.207606     7.3e-03
iter:  78  18:12:12  -11.206297     1.0e-02
iter:  79  18:12:13  -11.205099     1.4e-02
iter:  80  18:12:14  -11.204388     1.8e-02
iter:  81  18:12:15  -11.204361     2.0e-02
iter:  82  18:12:16  -11.204872     1.8e-02
iter:  83  18:12:17  -11.205572     1.4e-02
iter:  84  18:12:17  -11.206214     1.0e-02
iter:  85  18:12:18  -11.206726     7.2e-03
iter:  86  18:12:19  -11.207110     4.9e-03
iter:  87  18:12:20  -11.207364     3.0e-03
iter:  88  18:12:21  -11.207492     1.7e-03
iter:  89  18:12:22  -11.207507     1.5e-03
iter:  90  18:12:22  -11.207427     2.5e-03
iter:  91  18:12:23  -11.207269     4.3e-03
iter:  92  18:12:24  -11.207056     6.3e-03
iter:  93  18:12:25  -11.206818     8.0e-03
iter:  94  18:12:26  -11.206587     9.2e-03
iter:  95  18:12:27  -11.206381     1.0e-02
iter:  96  18:12:27  -11.206219     1.1e-02
iter:  97  18:12:28  -11.206138     1.0e-02
iter:  98  18:12:29  -11.206171     7.5e-03
iter:  99  18:12:30  -11.206308     4.6e-03
iter: 100  18:12:31  -11.206496     2.7e-03

LUMO did not converged after 100 iterations

Converged after 57 iterations.

Dipole moment: (0.000008, -0.000501, 0.259340) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.387626)
   1 H  ( 0.000000,  0.000000,  0.002890)
   2 H  ( 0.000000,  0.000000,  0.002942)
   3 H  ( 0.000000,  0.000000,  0.002927)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +19.746789
Potential:      -20.360228
External:        +0.000000
XC:             -12.959362
Entropy (-ST):   +0.000000
Local:           +0.250492
SIC:             +0.000000
--------------------------
Free energy:    -13.322310
Extrapolated:   -13.322310

Spin contamination: 0.910400 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12870    1.00000    -26.06134    1.00000
    1    -15.23546    1.00000    -15.51722    1.00000
    2    -15.23533    1.00000    -15.51696    1.00000
    3     -2.55609    1.00000    -12.77794    1.00000
    4     -9.49168    0.00000     -1.80427    0.00000
    5     -1.01310    0.00000     -0.04242    0.00000
    6     -1.01297    0.00000     -0.04229    0.00000
    7     -0.53999    0.00000      0.14241    0.00000
    8     -0.07422    0.00000      0.47861    0.00000
    9     -0.01321    0.00000      0.65090    0.00000
   10     -0.00199    0.00000      0.66881    0.00000
   11      0.22505    0.00000      0.82192    0.00000
   12      0.24968    0.00000      0.86741    0.00000
   13      0.38389    0.00000      0.93214    0.00000

Fermi level: inf

Writing to mixedunconverged.gpw (mode='')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.099     0.099   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.850     0.010   0.0% |
 Atomic:                                     0.091     0.091   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.008     0.008   0.0% |
 Communicate:                                0.068     0.068   0.0% |
 Hartree integrate/restrict:                 0.160     0.160   0.0% |
 Poisson:                                    0.923     0.034   0.0% |
  Communicate from 1D:                       0.128     0.128   0.0% |
  Communicate from 2D:                       0.121     0.121   0.0% |
  Communicate to 1D:                         0.127     0.127   0.0% |
  Communicate to 2D:                         0.174     0.174   0.0% |
  FFT 1D:                                    0.139     0.139   0.0% |
  FFT 2D:                                    0.200     0.200   0.0% |
 XC 3D grid:                                 3.564     3.564   0.3% |
 vbar:                                       0.026     0.026   0.0% |
LCAO initialization:                         0.117     0.075   0.0% |
 LCAO eigensolver:                           0.007     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.001     0.001   0.0% |
  Orbital Layouts:                           0.002     0.002   0.0% |
  Potential matrix:                          0.004     0.004   0.0% |
 LCAO to grid:                               0.029     0.029   0.0% |
 Set positions (LCAO WFS):                   0.005     0.001   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.001     0.001   0.0% |
  mktci:                                     0.002     0.002   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                1108.857     0.794   0.1% |
 Apply hamiltonian:                          0.885     0.885   0.1% |
 Density:                                    0.111     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.091     0.091   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.018     0.018   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1081.538    19.714   1.8% ||
  Apply hamiltonian:                         5.980     5.980   0.5% |
  Density:                                   2.617     0.001   0.0% |
   Atomic density matrices:                  0.039     0.039   0.0% |
   Mix:                                      2.072     2.072   0.2% |
   Multipole moments:                        0.004     0.004   0.0% |
   Pseudo density:                           0.502     0.501   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                    133.299   133.299  11.9% |----|
  Hamiltonian:                              56.013     0.079   0.0% |
   Atomic:                                   0.823     0.823   0.1% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.059     0.059   0.0% |
   Communicate:                              0.630     0.630   0.1% |
   Hartree integrate/restrict:               1.940     1.940   0.2% |
   New Kinetic Energy:                       1.732     1.732   0.2% |
   Poisson:                                 10.917     0.435   0.0% |
    Communicate from 1D:                     1.597     1.597   0.1% |
    Communicate from 2D:                     1.452     1.452   0.1% |
    Communicate to 1D:                       1.500     1.500   0.1% |
    Communicate to 2D:                       1.847     1.847   0.2% |
    FFT 1D:                                  1.433     1.433   0.1% |
    FFT 2D:                                  2.654     2.654   0.2% |
   XC 3D grid:                              39.540    39.540   3.5% ||
   vbar:                                     0.293     0.293   0.0% |
  Inner loop:                              838.149    14.705   1.3% ||
   Energy and gradients:                    39.008     1.812   0.2% |
    Unitary gradients:                       3.830     3.830   0.3% |
    e/g grid calculations:                  33.365     1.757   0.2% |
     Apply hamiltonian:                     31.608    31.608   2.8% ||
   Partial Hessian diagonalization:        446.642     0.175   0.0% |
    FD Hessian vector product:             446.372     8.901   0.8% |
     Energy and gradients:                  46.128     2.113   0.2% |
      Unitary gradients:                     4.523     4.523   0.4% |
      e/g grid calculations:                39.492     2.033   0.2% |
       Apply hamiltonian:                   37.458    37.458   3.4% ||
     Unitary matrix:                         0.064     0.064   0.0% |
     Update Kohn-Sham energy:              391.278     0.159   0.0% |
      Density:                              17.438     0.004   0.0% |
       Atomic density matrices:              0.219     0.219   0.0% |
       Mix:                                 14.055    14.055   1.3% ||
       Multipole moments:                    0.033     0.033   0.0% |
       Pseudo density:                       3.126     3.122   0.3% |
        Symmetrize density:                  0.004     0.004   0.0% |
      Hamiltonian:                         373.682     0.566   0.1% |
       Atomic:                               4.936     4.935   0.4% |
        XC Correction:                       0.001     0.001   0.0% |
       Calculate atomic Hamiltonians:        0.304     0.304   0.0% |
       Communicate:                          3.788     3.788   0.3% |
       Hartree integrate/restrict:          11.496    11.496   1.0% |
       New Kinetic Energy:                  10.529    10.529   0.9% |
       Poisson:                             69.164     2.760   0.2% |
        Communicate from 1D:                10.907    10.907   1.0% |
        Communicate from 2D:                 9.627     9.627   0.9% |
        Communicate to 1D:                   9.553     9.553   0.9% |
        Communicate to 2D:                  11.533    11.533   1.0% |
        FFT 1D:                              8.627     8.627   0.8% |
        FFT 2D:                             16.157    16.157   1.4% ||
       XC 3D grid:                         271.012   271.012  24.2% |---------|
       vbar:                                 1.886     1.886   0.2% |
    Initial Krylov subspace:                 0.060     0.052   0.0% |
     Modified Gram-Schmidt:                  0.008     0.008   0.0% |
    Krylov subspace augmentation:            0.011     0.002   0.0% |
     Modified Gram-Schmidt:                  0.009     0.009   0.0% |
     New directions:                         0.001     0.001   0.0% |
    Preconditioner calculation:              0.008     0.008   0.0% |
    Rayleigh matrix diagonalization:         0.009     0.009   0.0% |
    Rayleigh matrix formation:               0.003     0.003   0.0% |
    Residual calculation:                    0.003     0.003   0.0% |
    Ritz vector calculation:                 0.002     0.002   0.0% |
   Unitary matrix:                           0.057     0.057   0.0% |
   Update Kohn-Sham energy:                337.737     0.134   0.0% |
    Density:                                15.230     0.004   0.0% |
     Atomic density matrices:                0.170     0.170   0.0% |
     Mix:                                   12.226    12.226   1.1% |
     Multipole moments:                      0.020     0.020   0.0% |
     Pseudo density:                         2.811     2.808   0.3% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           322.373     0.492   0.0% |
     Atomic:                                 4.312     4.311   0.4% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.280     0.280   0.0% |
     Communicate:                            3.250     3.250   0.3% |
     Hartree integrate/restrict:            10.165    10.165   0.9% |
     New Kinetic Energy:                     9.070     9.070   0.8% |
     Poisson:                               60.352     2.381   0.2% |
      Communicate from 1D:                   9.411     9.411   0.8% |
      Communicate from 2D:                   8.427     8.427   0.8% |
      Communicate to 1D:                     8.298     8.298   0.7% |
      Communicate to 2D:                    10.134    10.134   0.9% |
      FFT 1D:                                7.613     7.613   0.7% |
      FFT 2D:                               14.087    14.087   1.3% ||
     XC 3D grid:                           232.782   232.782  20.8% |-------|
     vbar:                                   1.671     1.671   0.1% |
  LUMO gradient:                            16.378     7.181   0.6% |
   Apply hamiltonian:                        9.198     9.198   0.8% |
  Orthonormalize:                            9.388     0.038   0.0% |
   Orthonormalize:                           0.081     0.000   0.0% |
    calc_s_matrix:                           0.019     0.019   0.0% |
    inverse-cholesky:                        0.010     0.010   0.0% |
    projections:                             0.012     0.012   0.0% |
    rotate_psi_s:                            0.039     0.039   0.0% |
   calc_s_matrix:                            2.739     2.739   0.2% |
   inverse-cholesky:                         0.113     0.113   0.0% |
   projections:                              0.379     0.379   0.0% |
   rotate_psi_s:                             6.039     6.039   0.5% |
 Hamiltonian:                                2.482     0.005   0.0% |
  Atomic:                                    0.031     0.031   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.002     0.002   0.0% |
  Communicate:                               0.030     0.030   0.0% |
  Hartree integrate/restrict:                0.073     0.073   0.0% |
  New Kinetic Energy:                        0.109     0.109   0.0% |
  Poisson:                                   0.494     0.023   0.0% |
   Communicate from 1D:                      0.064     0.064   0.0% |
   Communicate from 2D:                      0.077     0.077   0.0% |
   Communicate to 1D:                        0.059     0.059   0.0% |
   Communicate to 2D:                        0.070     0.070   0.0% |
   FFT 1D:                                   0.083     0.083   0.0% |
   FFT 2D:                                   0.118     0.118   0.0% |
  XC 3D grid:                                1.722     1.722   0.2% |
  vbar:                                      0.016     0.016   0.0% |
 Inner loop:                                22.650     0.361   0.0% |
  Energy and gradients:                      0.992     0.061   0.0% |
   Unitary gradients:                        0.105     0.105   0.0% |
   e/g grid calculations:                    0.826     0.054   0.0% |
    Apply hamiltonian:                       0.771     0.771   0.1% |
  Partial Hessian diagonalization:          11.267     0.005   0.0% |
   FD Hessian vector product:               11.260     0.244   0.0% |
    Energy and gradients:                    0.990     0.061   0.0% |
     Unitary gradients:                      0.105     0.105   0.0% |
     e/g grid calculations:                  0.824     0.055   0.0% |
      Apply hamiltonian:                     0.770     0.770   0.1% |
    Unitary matrix:                          0.002     0.002   0.0% |
    Update Kohn-Sham energy:                10.024     0.003   0.0% |
     Density:                                0.447     0.000   0.0% |
      Atomic density matrices:               0.004     0.004   0.0% |
      Mix:                                   0.373     0.373   0.0% |
      Multipole moments:                     0.000     0.000   0.0% |
      Pseudo density:                        0.070     0.070   0.0% |
       Symmetrize density:                   0.000     0.000   0.0% |
     Hamiltonian:                            9.574     0.015   0.0% |
      Atomic:                                0.108     0.108   0.0% |
       XC Correction:                        0.000     0.000   0.0% |
      Calculate atomic Hamiltonians:         0.003     0.003   0.0% |
      Communicate:                           0.076     0.076   0.0% |
      Hartree integrate/restrict:            0.276     0.276   0.0% |
      New Kinetic Energy:                    0.216     0.216   0.0% |
      Poisson:                               1.691     0.074   0.0% |
       Communicate from 1D:                  0.269     0.269   0.0% |
       Communicate from 2D:                  0.238     0.238   0.0% |
       Communicate to 1D:                    0.243     0.243   0.0% |
       Communicate to 2D:                    0.273     0.273   0.0% |
       FFT 1D:                               0.195     0.195   0.0% |
       FFT 2D:                               0.399     0.399   0.0% |
      XC 3D grid:                            7.138     7.138   0.6% |
      vbar:                                  0.050     0.050   0.0% |
   Initial Krylov subspace:                  0.002     0.001   0.0% |
    Modified Gram-Schmidt:                   0.000     0.000   0.0% |
   Krylov subspace augmentation:             0.000     0.000   0.0% |
    Modified Gram-Schmidt:                   0.000     0.000   0.0% |
    New directions:                          0.000     0.000   0.0% |
   Preconditioner calculation:               0.000     0.000   0.0% |
   Rayleigh matrix diagonalization:          0.000     0.000   0.0% |
   Rayleigh matrix formation:                0.000     0.000   0.0% |
   Residual calculation:                     0.000     0.000   0.0% |
   Ritz vector calculation:                  0.000     0.000   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  10.029     0.003   0.0% |
   Density:                                  0.448     0.000   0.0% |
    Atomic density matrices:                 0.004     0.004   0.0% |
    Mix:                                     0.374     0.374   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.070     0.070   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              9.577     0.016   0.0% |
    Atomic:                                  0.108     0.108   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.077     0.077   0.0% |
    Hartree integrate/restrict:              0.280     0.280   0.0% |
    New Kinetic Energy:                      0.216     0.216   0.0% |
    Poisson:                                 1.703     0.075   0.0% |
     Communicate from 1D:                    0.265     0.265   0.0% |
     Communicate from 2D:                    0.236     0.236   0.0% |
     Communicate to 1D:                      0.250     0.250   0.0% |
     Communicate to 2D:                      0.281     0.281   0.0% |
     FFT 1D:                                 0.195     0.195   0.0% |
     FFT 2D:                                 0.400     0.400   0.0% |
    XC 3D grid:                              7.124     7.124   0.6% |
    vbar:                                    0.052     0.052   0.0% |
 Orthonormalize:                             0.065     0.000   0.0% |
  Orthonormalize:                            0.065     0.000   0.0% |
   calc_s_matrix:                            0.022     0.022   0.0% |
   inverse-cholesky:                         0.001     0.001   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.041     0.041   0.0% |
 Subspace diag:                              0.331     0.000   0.0% |
  calc_h_matrix:                             0.294     0.030   0.0% |
   Apply hamiltonian:                        0.264     0.264   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.033     0.033   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       3.983     3.983   0.4% |
-------------------------------------------------------------------
Total:                                              1117.909 100.0%

Memory usage: 1.77 GiB
Date: Thu Jul 13 18:12:54 2023
