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

User:   aes38@compute-61
Date:   Fri Jul 14 14:09:28 2023
Arch:   x86_64
Pid:    3062836
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd
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: cg
  h: 0.15
  maxiter: 1000
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  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: 431.23 MiB
  Calculator: 392.62 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: 221.78 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 89.64 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 14:10:13   -16.333869                  +0.0000
iter:   2 14:10:43   -14.872909  +0.65  -0.73    -0.0000
iter:   3 14:11:14   -14.562597  +0.73  -0.94    +0.0000
iter:   4 14:11:44   -14.533737  -0.35  -1.20    +0.0000
iter:   5 14:12:16   -14.508473  -0.66  -1.28    +0.0000
iter:   6 14:12:46   -14.506355  -1.67  -2.25    +0.0000
iter:   7 14:13:15   -14.506351c -2.15  -2.61    +0.0000
iter:   8 14:13:46   -14.506325c -3.37  -2.78    +0.0000
iter:   9 14:14:17   -14.506318c -3.92  -2.93    +0.0000
iter:  10 14:14:49   -14.506313c -3.84  -3.26    +0.0000
iter:  11 14:15:20   -14.506310c -4.63  -3.42    +0.0000
iter:  12 14:15:53   -14.506309c -5.10  -3.62    +0.0000
iter:  13 14:16:27   -14.506309c -5.93  -3.79    +0.0000
iter:  14 14:17:00   -14.506309c -6.52  -4.22c   +0.0000
iter:  15 14:17:32   -14.506309c -6.73  -4.47c   +0.0000
iter:  16 14:18:02   -14.506309c -7.85c -4.76c   +0.0000

Converged after 16 iterations.

Dipole moment: (-0.000000, -0.000000, -0.373293) |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:        +17.031525
Potential:      -18.973064
External:        +0.000000
XC:             -12.915522
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    -25.38410    1.00000    -25.38410    1.00000
    1    -13.21094    1.00000    -13.21094    1.00000
    2     -9.34354    1.00000     -9.34354    1.00000
    3     -7.26073    1.00000     -7.26073    1.00000
    4     -0.89471    0.00000     -0.89077    0.00000
    5      0.71240    0.00000      0.68519    0.00000
    6      1.44970    0.00000      1.38184    0.00000
    7      1.54478    0.00000      1.61203    0.00000
    8      1.80976    0.00000      1.68743    0.00000
    9      1.92691    0.00000      1.85154    0.00000
   10      2.10679    0.00000      1.95970    0.00000
   11      2.23114    0.00000      2.18201    0.00000
   12      2.33221    0.00000      2.40552    0.00000
   13      2.33831    0.00000      2.37327    0.00000

Fermi level: -4.07575

Gap: 6.366 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: 1009.71 MiB
  Calculator: 302.98 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: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 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 14:18:22   -14.506309  -8.32c      c   -0.0000
iter:   2 14:18:39   -14.506309  -8.86c      c   +0.0000
iter:   3 14:18:56   -14.506309c -7.96c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:19:03   -1.785459     4.1e+00
iter:   2  14:19:12   -1.793529     1.1e+00
iter:   3  14:19:24   -1.806369     3.7e+00
iter:   4  14:19:34   -1.817871     3.2e+00
iter:   5  14:19:44   -1.827768     1.4e+00
iter:   6  14:19:56   -1.835644     2.0e+00
iter:   7  14:20:06   -1.838333     1.4e+01
iter:   8  14:20:17   -1.846660     5.2e+00
iter:   9  14:20:29   -1.850645     5.8e+00
iter:  10  14:20:39   -1.852927     9.5e+00
iter:  11  14:20:50   -1.855002     1.1e+01
iter:  12  14:21:01   -1.858836     5.2e+00
iter:  13  14:21:12   -1.851185     3.2e+01
iter:  14  14:21:24   -1.852542     3.1e+01
iter:  15  14:21:34   -1.862591     2.1e+00
iter:  16  14:21:45   -1.862701     3.2e+00
iter:  17  14:21:56   -1.862659     4.2e+00
iter:  18  14:22:08   -1.863840     1.3e+00
iter:  19  14:22:20   -1.863159     3.8e+00
iter:  20  14:22:30   -1.855533     2.7e+01
iter:  21  14:22:41   -1.857842     2.0e+01
iter:  22  14:22:52   -1.862616     6.4e+00
iter:  23  14:23:03   -1.864255     2.2e+00
iter:  24  14:23:14   -1.864981     7.1e-01
iter:  25  14:23:24   -1.863176     7.3e+00
iter:  26  14:23:36   -1.863947     5.7e+00
iter:  27  14:23:47   -1.853967     3.7e+01
iter:  28  14:23:58   -1.854497     3.5e+01
iter:  29  14:24:10   -1.855293     3.3e+01
iter:  30  14:24:21   -1.855905     3.1e+01
iter:  31  14:24:32   -1.854901     3.3e+01
iter:  32  14:24:41   -1.854677     3.4e+01
iter:  33  14:24:45   -1.855111     3.4e+01
iter:  34  14:24:52   -1.857504     2.7e+01
iter:  35  14:24:56   -1.861077     1.6e+01
iter:  36  14:25:01   -1.864143     7.1e+00
iter:  37  14:25:05   -1.866284     6.0e-01
iter:  38  14:25:12   -1.866247     7.3e-01
iter:  39  14:25:16   -1.865537     2.5e+00
iter:  40  14:25:21   -1.865798     1.1e+00
iter:  41  14:25:25   -1.864295     5.4e+00
iter:  42  14:25:30   -1.865958     4.3e-01
iter:  43  14:25:36   -1.866130     1.2e-02
iter:  44  14:25:40   -1.865896     7.9e-01
iter:  45  14:25:45   -1.865297     2.1e+00
iter:  46  14:25:50   -1.862870     8.3e+00
iter:  47  14:25:56   -1.862865     7.3e+00
iter:  48  14:26:00   -1.865486     3.1e-02
iter:  49  14:26:05   -1.865502     1.4e-01
iter:  50  14:26:10   -1.865078     1.5e+00
iter:  51  14:26:16   -1.864491     2.2e+00
iter:  52  14:26:21   -1.863865     1.8e+00
iter:  53  14:26:25   -1.864336     1.5e-01
iter:  54  14:26:30   -1.863837     1.3e+00
iter:  55  14:26:36   -1.863412     4.2e-01
iter:  56  14:26:40   -1.860308     6.9e+00
iter:  57  14:26:45   -1.862905     1.7e-02
iter:  58  14:26:49   -1.863144     2.3e-02
iter:  59  14:26:56   -1.863071     4.1e-02
iter:  60  14:27:00   -1.861983     8.3e-01
iter:  61  14:27:05   -1.860399     2.6e+00
iter:  62  14:27:09   -1.861604     1.0e-03
iter:  63  14:27:14   -1.861643     3.4e-02
iter:  64  14:27:18   -1.861479     2.2e-01
iter:  65  14:27:23   -1.861014     2.8e-01
iter:  66  14:27:29   -1.860165     3.2e-01
iter:  67  14:27:34   -1.860027     5.9e-03
iter:  68  14:27:38   -1.859389     1.0e-01
iter:  69  14:27:43   -1.858836     9.7e-02
iter:  70  14:27:49   -1.858061     4.3e-01
iter:  71  14:27:53   -1.858244     2.9e-02
iter:  72  14:27:58   -1.858225     2.4e-02
iter:  73  14:28:02   -1.857829     2.4e-01
iter:  74  14:28:08   -1.857355     1.6e-01
iter:  75  14:28:13   -1.855656     2.5e+00
iter:  76  14:28:18   -1.856621     2.4e-03
iter:  77  14:28:22   -1.856740     3.4e-03
iter:  78  14:28:26   -1.856665     1.0e-01
iter:  79  14:28:31   -1.856063     8.2e-01
iter:  80  14:28:33   -1.856160     2.2e-03
iter:  81  14:28:36   -1.855996     1.5e-02
iter:  82  14:28:38   -1.855521     7.5e-02
iter:  83  14:28:41   -1.855057     1.7e-01
iter:  84  14:28:44   -1.854654     1.3e-02
iter:  85  14:28:46   -1.854662     2.9e-03
iter:  86  14:28:49   -1.854714     1.3e-01
iter:  87  14:28:52   -1.854807     1.8e-01
iter:  88  14:28:57   -1.854863     1.3e-02
iter:  89  14:29:02   -1.854892     4.4e-03
iter:  90  14:29:07   -1.854947     1.4e-02
iter:  91  14:29:12   -1.854975     7.5e-02
iter:  92  14:29:17   -1.855063     7.7e-03
iter:  93  14:29:23   -1.855089     1.4e-02
iter:  94  14:29:28   -1.855136     8.7e-03
iter:  95  14:29:33   -1.855075     1.5e-01
iter:  96  14:29:38   -1.855132     2.7e-03
iter:  97  14:29:44   -1.855133     8.0e-04
iter:  98  14:29:49   -1.855119     1.5e-02
iter:  99  14:29:54   -1.855081     6.9e-02
iter: 100  14:29:59   -1.855026     8.1e-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:        +17.031009
Potential:      -18.972506
External:        +0.000000
XC:             -12.915564
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    -25.38406    1.00000    -25.38406    1.00000
    1    -13.21091    1.00000    -13.21091    1.00000
    2     -9.34350    1.00000     -9.34350    1.00000
    3     -7.26069    1.00000     -7.26069    1.00000
    4     -0.93770    0.00000     -0.93770    0.00000
    5      0.26626    0.00000      0.26628    0.00000
    6      0.40606    0.00000      0.40595    0.00000
    7      0.42313    0.00000      0.42311    0.00000
    8      0.45455    0.00000      0.45472    0.00000
    9      0.73095    0.00000      0.73105    0.00000
   10      0.74446    0.00000      0.74445    0.00000
   11      0.77986    0.00000      0.77984    0.00000
   12      0.86155    0.00000      0.86734    0.00000
   13      0.87568    0.00000      0.89612    0.00000

Fermi level: -4.09920

Gap: 6.323 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.344     0.344   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 9.671     0.013   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:                                0.156     0.156   0.0% |
 Hartree integrate/restrict:                 0.357     0.357   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    1.955     0.059   0.0% |
  Communicate from 1D:                       0.368     0.368   0.0% |
  Communicate from 2D:                       0.432     0.432   0.0% |
  Communicate to 1D:                         0.260     0.260   0.0% |
  Communicate to 2D:                         0.422     0.422   0.0% |
  FFT 1D:                                    0.141     0.141   0.0% |
  FFT 2D:                                    0.273     0.273   0.0% |
 XC 3D grid:                                 7.112     7.112   0.6% |
 vbar:                                       0.076     0.076   0.0% |
LCAO initialization:                         0.711     0.536   0.0% |
 LCAO eigensolver:                           0.028     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.002     0.002   0.0% |
  Orbital Layouts:                           0.020     0.020   0.0% |
  Potential matrix:                          0.004     0.004   0.0% |
  Sum over cells:                            0.001     0.001   0.0% |
 LCAO to grid:                               0.122     0.122   0.0% |
 Set positions (LCAO WFS):                   0.026     0.023   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:                                    0.001     0.001   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1217.677     1.718   0.1% |
 Apply hamiltonian:                          1.916     1.916   0.2% |
 CG:                                       417.365   166.388  13.4% |----|
  Apply hamiltonian:                        30.292    30.292   2.4% ||
  CG: orthonormalize:                      188.696   176.762  14.2% |-----|
   CG: overlap:                             11.931    11.931   1.0% |
   CG: overlap2:                             0.003     0.003   0.0% |
  Subspace diag:                            31.989     0.003   0.0% |
   calc_h_matrix:                           26.390     1.895   0.2% |
    Apply hamiltonian:                      24.495    24.495   2.0% ||
   diagonalize:                              1.478     1.478   0.1% |
   rotate_psi:                               4.118     4.118   0.3% |
 Density:                                    7.227     0.001   0.0% |
  Atomic density matrices:                   0.285     0.285   0.0% |
  Mix:                                       5.939     5.939   0.5% |
  Multipole moments:                         0.199     0.199   0.0% |
  Pseudo density:                            0.803     0.803   0.1% |
   Symmetrize density:                       0.001     0.001   0.0% |
 Direct Minimisation step:                 711.300    47.887   3.9% |-|
  Apply hamiltonian:                         4.612     4.612   0.4% |
  Density:                                   0.988     0.000   0.0% |
   Atomic density matrices:                  0.043     0.043   0.0% |
   Mix:                                      0.701     0.701   0.1% |
   Multipole moments:                        0.056     0.056   0.0% |
   Pseudo density:                           0.189     0.188   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    497.502   497.502  40.1% |---------------|
  Hamiltonian:                              16.534     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:                              0.435     0.435   0.0% |
   Hartree integrate/restrict:               0.676     0.676   0.1% |
   New Kinetic Energy:                       1.467     1.467   0.1% |
   Poisson:                                  2.876     0.100   0.0% |
    Communicate from 1D:                     0.604     0.604   0.0% |
    Communicate from 2D:                     0.470     0.470   0.0% |
    Communicate to 1D:                       0.493     0.493   0.0% |
    Communicate to 2D:                       0.558     0.558   0.0% |
    FFT 1D:                                  0.185     0.185   0.0% |
    FFT 2D:                                  0.466     0.466   0.0% |
   XC 3D grid:                              10.987    10.987   0.9% |
   vbar:                                     0.067     0.067   0.0% |
  LUMO gradient:                           118.183    49.716   4.0% |-|
   Apply hamiltonian:                       68.467    68.467   5.5% |-|
  Orthonormalize:                           25.594     0.065   0.0% |
   Orthonormalize:                           0.367     0.000   0.0% |
    calc_s_matrix:                           0.084     0.084   0.0% |
    inverse-cholesky:                        0.079     0.079   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.204     0.204   0.0% |
   calc_s_matrix:                            5.770     5.770   0.5% |
   inverse-cholesky:                         5.372     5.372   0.4% |
   projections:                              0.099     0.099   0.0% |
   rotate_psi_s:                            13.921    13.921   1.1% |
 Hamiltonian:                               77.761     0.086   0.0% |
  Atomic:                                    0.005     0.005   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.009     0.009   0.0% |
  Communicate:                               1.971     1.971   0.2% |
  Hartree integrate/restrict:                3.221     3.221   0.3% |
  New Kinetic Energy:                        0.181     0.181   0.0% |
  Poisson:                                  14.516     0.671   0.1% |
   Communicate from 1D:                      2.518     2.518   0.2% |
   Communicate from 2D:                      2.867     2.867   0.2% |
   Communicate to 1D:                        2.168     2.168   0.2% |
   Communicate to 2D:                        2.716     2.716   0.2% |
   FFT 1D:                                   1.070     1.070   0.1% |
   FFT 2D:                                   2.508     2.508   0.2% |
  XC 3D grid:                               57.473    57.473   4.6% |-|
  vbar:                                      0.300     0.300   0.0% |
 Orthonormalize:                             0.390     0.000   0.0% |
  calc_s_matrix:                             0.108     0.108   0.0% |
  inverse-cholesky:                          0.069     0.069   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.211     0.211   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.155    13.155   1.1% |
-------------------------------------------------------------------
Total:                                              1241.560 100.0%

Memory usage: 2.84 GiB
Date: Fri Jul 14 14:30:10 2023
