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

User:   aes38@compute-77
Date:   Mon Jul 17 11:05:39 2023
Arch:   x86_64
Pid:    1162145
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd
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: cg
  h: 0.15
  maxiter: 1000
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   CG(niter=4, rtol=3.0e-01) 

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: pulay
  Linear mixing parameter: 0.25
  old densities: 3
  Damping of long wavelength oscillations: 1  # (no daming) 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 426.96 MiB
  Calculator: 281.74 MiB
    Density: 108.21 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 23.59 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 110.91 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 44.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  6 bands from LCAO basis set
  8 bands from random numbers

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:06:23   -16.333506                  +0.0000
iter:   2 11:06:51   -14.872915  +0.65  -0.73    -0.0000
iter:   3 11:07:23   -14.562657  +0.73  -0.94    -0.0000
iter:   4 11:07:50   -14.533764  -0.35  -1.20    -0.0000
iter:   5 11:08:18   -14.508457  -0.66  -1.28    -0.0000
iter:   6 11:08:46   -14.506356  -1.67  -2.25    -0.0000
iter:   7 11:09:14   -14.506351c -2.16  -2.61    -0.0000
iter:   8 11:09:43   -14.506325c -3.36  -2.78    -0.0000
iter:   9 11:10:13   -14.506318c -3.93  -2.93    -0.0000
iter:  10 11:10:44   -14.506313c -3.96  -3.26    -0.0000
iter:  11 11:11:14   -14.506310c -4.74  -3.42    -0.0000
iter:  12 11:11:42   -14.506309c -5.13  -3.62    -0.0000
iter:  13 11:12:13   -14.506309c -5.96  -3.79    -0.0000
iter:  14 11:12:43   -14.506309c -6.55  -4.19c   -0.0000
iter:  15 11:13:10   -14.506309c -6.69  -4.48c   -0.0000
iter:  16 11:13:35   -14.506309c -7.73c -4.91c   -0.0000

Converged after 16 iterations.

Dipole moment: (-0.000000, -0.000000, -0.373297) |e|*Ang

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

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

Kinetic:        +17.030876
Potential:      -18.972399
External:        +0.000000
XC:             -12.915537
Entropy (-ST):   +0.000000
Local:           +0.350752
SIC:             +0.000000
--------------------------
Free energy:    -14.506309
Extrapolated:   -14.506309

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38408    1.00000    -25.38408    1.00000
    1    -13.21092    1.00000    -13.21092    1.00000
    2     -9.34353    1.00000     -9.34353    1.00000
    3     -7.26072    1.00000     -7.26072    1.00000
    4     -0.89756    0.00000     -0.89259    0.00000
    5      0.70221    0.00000      0.71471    0.00000
    6      1.30531    0.00000      1.43345    0.00000
    7      1.46397    0.00000      1.73680    0.00000
    8      1.68070    0.00000      1.89259    0.00000
    9      1.98890    0.00000      1.89734    0.00000
   10      2.03031    0.00000      2.08122    0.00000
   11      2.27138    0.00000      2.12267    0.00000
   12      2.41450    0.00000      2.29978    0.00000
   13      2.44413    0.00000      2.53222    0.00000

Fermi level: -4.07666

Gap: 6.363 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
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}
  mixer: {name: dummy}

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

... initialized

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:13:56   -14.506309  -8.30c      c   +0.0000
iter:   2 11:14:12   -14.506309  -8.89c      c   -0.0000
iter:   3 11:14:30   -14.506309c -8.41c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:14:36   -1.790154     4.1e+00
iter:   2  11:14:45   -1.798088     1.1e+00
iter:   3  11:14:54   -1.810947     2.4e+00
iter:   4  11:15:04   -1.820064     6.4e+00
iter:   5  11:15:13   -1.830157     2.2e+00
iter:   6  11:15:22   -1.838083     9.0e-01
iter:   7  11:15:31   -1.839652     1.4e+01
iter:   8  11:15:39   -1.848604     1.9e+00
iter:   9  11:15:49   -1.851483     5.2e+00
iter:  10  11:15:58   -1.852996     1.0e+01
iter:  11  11:16:07   -1.858611     3.7e-01
iter:  12  11:16:15   -1.857955     7.8e+00
iter:  13  11:16:24   -1.859015     8.2e+00
iter:  14  11:16:34   -1.860896     4.8e+00
iter:  15  11:16:43   -1.862147     2.3e+00
iter:  16  11:16:52   -1.862529     1.6e+00
iter:  17  11:17:01   -1.858844     1.3e+01
iter:  18  11:17:10   -1.861390     5.1e+00
iter:  19  11:17:19   -1.857893     1.6e+01
iter:  20  11:17:30   -1.862368     2.1e+00
iter:  21  11:17:39   -1.862868     6.1e-01
iter:  22  11:17:49   -1.860084     9.4e+00
iter:  23  11:17:59   -1.862098     3.7e+00
iter:  24  11:18:08   -1.855094     2.6e+01
iter:  25  11:18:18   -1.859002     1.5e+01
iter:  26  11:18:28   -1.863263     3.4e+00
iter:  27  11:18:37   -1.864456     9.9e-01
iter:  28  11:18:47   -1.863577     5.0e+00
iter:  29  11:18:57   -1.864480     3.1e+00
iter:  30  11:19:06   -1.864949     2.1e+00
iter:  31  11:19:16   -1.865201     1.1e+00
iter:  32  11:19:25   -1.864120     4.0e+00
iter:  33  11:19:35   -1.865155     6.6e-01
iter:  34  11:19:45   -1.864704     2.4e+00
iter:  35  11:19:49   -1.862788     8.1e+00
iter:  36  11:19:58   -1.864816     2.2e+00
iter:  37  11:20:07   -1.865320     9.4e-01
iter:  38  11:20:17   -1.864979     2.3e+00
iter:  39  11:20:26   -1.854642     3.3e+01
iter:  40  11:20:35   -1.865498     6.7e-01
iter:  41  11:20:43   -1.865729     3.7e-02
iter:  42  11:20:53   -1.865681     2.7e-01
iter:  43  11:21:01   -1.865218     1.4e+00
iter:  44  11:21:11   -1.862522     8.9e+00
iter:  45  11:21:21   -1.864935     1.1e+00
iter:  46  11:21:31   -1.864885     8.3e-01
iter:  47  11:21:37   -1.864551     1.0e+00
iter:  48  11:21:47   -1.860457     1.2e+01
iter:  49  11:21:56   -1.863251     2.5e+00
iter:  50  11:22:04   -1.864310     4.3e-02
iter:  51  11:22:12   -1.864387     7.3e-03
iter:  52  11:22:21   -1.861475     8.5e+00
iter:  53  11:22:31   -1.863085     2.4e+00
iter:  54  11:22:40   -1.863444     3.4e-01
iter:  55  11:22:49   -1.863162     3.5e-01
iter:  56  11:22:57   -1.862238     1.6e+00
iter:  57  11:23:07   -1.862735     1.3e-01
iter:  58  11:23:16   -1.862817     1.4e-01
iter:  59  11:23:26   -1.862724     3.7e-01
iter:  60  11:23:35   -1.862507     6.8e-01
iter:  61  11:23:43   -1.862319     1.3e-01
iter:  62  11:23:51   -1.861658     6.2e-01
iter:  63  11:24:01   -1.859822     3.3e+00
iter:  64  11:24:11   -1.860322     1.6e+00
iter:  65  11:24:19   -1.860967     1.2e-01
iter:  66  11:24:28   -1.861036     1.1e-01
iter:  67  11:24:37   -1.860913     3.5e-01
iter:  68  11:24:47   -1.858641     5.3e+00
iter:  69  11:24:57   -1.860196     3.8e-01
iter:  70  11:25:07   -1.860078     2.0e-02
iter:  71  11:25:16   -1.859477     2.1e-01
iter:  72  11:25:25   -1.858915     2.4e-01
iter:  73  11:25:35   -1.854105     1.1e+01
iter:  74  11:25:43   -1.858232     4.6e-02
iter:  75  11:25:51   -1.858400     5.7e-03
iter:  76  11:26:01   -1.858306     2.1e-01
iter:  77  11:26:11   -1.858059     2.1e-01
iter:  78  11:26:20   -1.855463     6.2e+00
iter:  79  11:26:29   -1.857587     1.2e-01
iter:  80  11:26:37   -1.857580     1.2e-02
iter:  81  11:26:45   -1.857000     6.0e-01
iter:  82  11:26:55   -1.856383     6.9e-01
iter:  83  11:27:05   -1.855335     1.1e+00
iter:  84  11:27:14   -1.854863     8.3e-01
iter:  85  11:27:23   -1.855379     5.9e-02
iter:  86  11:27:31   -1.855391     2.5e-02
iter:  87  11:27:36   -1.855116     2.2e-01
iter:  88  11:27:41   -1.854341     9.4e-01
iter:  89  11:27:48   -1.853387     1.0e+00
iter:  90  11:27:54   -1.853586     1.3e-02
iter:  91  11:27:59   -1.853047     4.9e-01
iter:  92  11:28:05   -1.852019     8.9e-01
iter:  93  11:28:11   -1.848453     6.1e+00
iter:  94  11:28:17   -1.850302     6.8e-02
iter:  95  11:28:23   -1.850531     1.9e-02
iter:  96  11:28:29   -1.850183     1.3e-01
iter:  97  11:28:34   -1.849206     8.2e-01
iter:  98  11:28:40   -1.848470     1.9e-01
iter:  99  11:28:47   -1.848337     4.9e-02
iter: 100  11:28:53   -1.846893     5.9e-02

LUMO did not converged after 100 iterations

Converged after 3 iterations.

Dipole moment: (-0.000000, -0.000000, -0.373302) |e|*Ang

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

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

Kinetic:        +17.030986
Potential:      -18.972485
External:        +0.000000
XC:             -12.915562
Entropy (-ST):   +0.000000
Local:           +0.350752
SIC:             +0.000000
--------------------------
Free energy:    -14.506309
Extrapolated:   -14.506309

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38407    1.00000    -25.38407    1.00000
    1    -13.21091    1.00000    -13.21091    1.00000
    2     -9.34350    1.00000     -9.34350    1.00000
    3     -7.26070    1.00000     -7.26070    1.00000
    4     -0.93762    0.00000     -0.93758    0.00000
    5      0.26655    0.00000      0.26677    0.00000
    6      0.40786    0.00000      0.40920    0.00000
    7      0.42577    0.00000      0.42534    0.00000
    8      0.45733    0.00000      0.45784    0.00000
    9      0.73316    0.00000      0.73275    0.00000
   10      0.75090    0.00000      0.75250    0.00000
   11      0.78643    0.00000      0.78509    0.00000
   12      0.86723    0.00000      0.86715    0.00000
   13      0.87989    0.00000      0.88060    0.00000

Fermi level: -4.09914

Gap: 6.323 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.371     0.371   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                10.712     0.025   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.014     0.014   0.0% |
 Communicate:                                0.251     0.251   0.0% |
 Hartree integrate/restrict:                 0.405     0.405   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    2.151     0.122   0.0% |
  Communicate from 1D:                       0.325     0.325   0.0% |
  Communicate from 2D:                       0.316     0.316   0.0% |
  Communicate to 1D:                         0.350     0.350   0.0% |
  Communicate to 2D:                         0.348     0.348   0.0% |
  FFT 1D:                                    0.225     0.225   0.0% |
  FFT 2D:                                    0.465     0.465   0.0% |
 XC 3D grid:                                 7.825     7.825   0.6% |
 vbar:                                       0.040     0.040   0.0% |
LCAO initialization:                         0.652     0.485   0.0% |
 LCAO eigensolver:                           0.106     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.049     0.049   0.0% |
  Orbital Layouts:                           0.054     0.054   0.0% |
  Potential matrix:                          0.002     0.002   0.0% |
 LCAO to grid:                               0.037     0.037   0.0% |
 Set positions (LCAO WFS):                   0.023     0.021   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.000     0.000   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1378.274     2.011   0.1% |
 Apply hamiltonian:                          2.775     2.775   0.2% |
 CG:                                       371.836   205.261  14.6% |-----|
  Apply hamiltonian:                        28.309    28.309   2.0% ||
  CG: orthonormalize:                      111.411   105.911   7.5% |--|
   CG: overlap:                              5.497     5.497   0.4% |
   CG: overlap2:                             0.003     0.003   0.0% |
  Subspace diag:                            26.855     0.003   0.0% |
   calc_h_matrix:                           24.315     1.092   0.1% |
    Apply hamiltonian:                      23.223    23.223   1.7% ||
   diagonalize:                              0.688     0.688   0.0% |
   rotate_psi:                               1.849     1.849   0.1% |
 Density:                                    8.270     0.001   0.0% |
  Atomic density matrices:                   0.216     0.216   0.0% |
  Mix:                                       7.208     7.208   0.5% |
  Multipole moments:                         0.273     0.273   0.0% |
  Pseudo density:                            0.573     0.559   0.0% |
   Symmetrize density:                       0.014     0.014   0.0% |
 Direct Minimisation step:                 910.147    25.678   1.8% ||
  Apply hamiltonian:                         4.274     4.274   0.3% |
  Density:                                   0.976     0.000   0.0% |
   Atomic density matrices:                  0.046     0.046   0.0% |
   Mix:                                      0.745     0.745   0.1% |
   Multipole moments:                        0.072     0.072   0.0% |
   Pseudo density:                           0.113     0.113   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    723.455   723.455  51.5% |--------------------|
  Hamiltonian:                              16.841     0.048   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:                              0.473     0.473   0.0% |
   Hartree integrate/restrict:               0.642     0.642   0.0% |
   New Kinetic Energy:                       1.253     1.253   0.1% |
   Poisson:                                  2.800     0.075   0.0% |
    Communicate from 1D:                     0.416     0.416   0.0% |
    Communicate from 2D:                     0.413     0.413   0.0% |
    Communicate to 1D:                       0.413     0.413   0.0% |
    Communicate to 2D:                       0.553     0.553   0.0% |
    FFT 1D:                                  0.294     0.294   0.0% |
    FFT 2D:                                  0.636     0.636   0.0% |
   XC 3D grid:                              11.577    11.577   0.8% |
   vbar:                                     0.047     0.047   0.0% |
  LUMO gradient:                           122.303    27.066   1.9% ||
   Apply hamiltonian:                       95.237    95.237   6.8% |--|
  Orthonormalize:                           16.620     0.058   0.0% |
   Orthonormalize:                           0.159     0.000   0.0% |
    calc_s_matrix:                           0.047     0.047   0.0% |
    inverse-cholesky:                        0.045     0.045   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.067     0.067   0.0% |
   calc_s_matrix:                            3.869     3.869   0.3% |
   inverse-cholesky:                         5.436     5.436   0.4% |
   projections:                              0.153     0.153   0.0% |
   rotate_psi_s:                             6.945     6.945   0.5% |
 Hamiltonian:                               83.045     0.204   0.0% |
  Atomic:                                    0.004     0.004   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.007     0.007   0.0% |
  Communicate:                               2.294     2.294   0.2% |
  Hartree integrate/restrict:                3.206     3.206   0.2% |
  New Kinetic Energy:                        0.324     0.324   0.0% |
  Poisson:                                  15.454     0.733   0.1% |
   Communicate from 1D:                      2.426     2.426   0.2% |
   Communicate from 2D:                      2.461     2.461   0.2% |
   Communicate to 1D:                        2.414     2.414   0.2% |
   Communicate to 2D:                        2.525     2.525   0.2% |
   FFT 1D:                                   1.391     1.391   0.1% |
   FFT 2D:                                   3.504     3.504   0.2% |
  XC 3D grid:                               61.276    61.276   4.4% |-|
  vbar:                                      0.275     0.275   0.0% |
 Orthonormalize:                             0.191     0.000   0.0% |
  calc_s_matrix:                             0.048     0.048   0.0% |
  inverse-cholesky:                          0.081     0.081   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.061     0.061   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.640    14.640   1.0% |
-------------------------------------------------------------------
Total:                                              1404.650 100.0%

Memory usage: 1.60 GiB
Date: Mon Jul 17 11:29:03 2023
