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

User:   aes38@compute-61
Date:   Fri Jul 14 14:09:28 2023
Arch:   x86_64
Pid:    3062833
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 443.19 MiB
  Calculator: 446.17 MiB
    Density: 114.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 25.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 265.04 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 105.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:10:25   -24.002673                  +0.0000
iter:   2 14:11:01   -23.061514  +0.74  -0.74    -0.0000
iter:   3 14:11:39   -22.591482  +0.26  -0.92    -0.0000
iter:   4 14:12:19   -22.502714  -0.18  -1.18    -0.0000
iter:   5 14:12:57   -22.481273  -0.55  -1.57    -0.0000
iter:   6 14:13:36   -22.479751  -1.54  -2.24    -0.0000
iter:   7 14:14:15   -22.479692c -2.68  -2.69    -0.0000
iter:   8 14:14:55   -22.479639c -3.30  -2.78    +0.0000
iter:   9 14:15:35   -22.479653c -3.82  -3.14    +0.0000
iter:  10 14:16:14   -22.479653c -4.88  -3.31    -0.0000
iter:  11 14:16:56   -22.479654c -5.34  -3.67    -0.0000
iter:  12 14:17:37   -22.479653c -6.04  -4.20c   -0.0000
iter:  13 14:18:22   -22.479653c -7.27  -4.74c   -0.0000
iter:  14 14:19:03   -22.479653c -8.05c -4.98c   -0.0000

Converged after 14 iterations.

Dipole moment: (0.000000, 0.000000, -0.466997) |e|*Ang

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

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

Kinetic:        +23.181727
Potential:      -26.666777
External:        +0.000000
XC:             -19.370780
Entropy (-ST):   +0.000000
Local:           +0.376177
SIC:             +0.000000
--------------------------
Free energy:    -22.479653
Extrapolated:   -22.479653

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.59769    1.00000    -26.59769    1.00000
    1    -15.71779    1.00000    -15.71779    1.00000
    2    -12.13973    1.00000    -12.13973    1.00000
    3    -10.97964    1.00000    -10.97964    1.00000
    4    -10.05686    1.00000    -10.05686    1.00000
    5     -6.27697    1.00000     -6.27697    1.00000
    6     -2.72683    0.00000     -2.72678    0.00000
    7     -0.26992    0.00000     -0.25011    0.00000
    8      0.70172    0.00000      0.70409    0.00000
    9      0.76100    0.00000      0.74847    0.00000
   10      1.56128    0.00000      1.64761    0.00000
   11      1.80183    0.00000      1.90178    0.00000
   12      1.99334    0.00000      2.04050    0.00000
   13      2.17758    0.00000      2.28441    0.00000
   14      2.27606    0.00000      2.55258    0.00000
   15      2.50769    0.00000      2.58215    0.00000

Fermi level: -4.50187

Gap: 3.550 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [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

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

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

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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: 1098.97 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:19:27   -22.479653  -8.42c      c   +0.0000
iter:   2 14:19:48   -22.479653  -8.99c      c   +0.0000
iter:   3 14:20:10   -22.479653c -8.80c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:20:17   -5.453586     1.9e+00
iter:   2  14:20:26   -5.454721     4.0e-01
iter:   3  14:20:38   -5.455640     1.0e+00
iter:   4  14:20:49   -5.456018     2.0e+00
iter:   5  14:21:01   -5.456600     1.8e+00
iter:   6  14:21:13   -5.457254     1.1e+00
iter:   7  14:21:24   -5.457061     2.5e+00
iter:   8  14:21:36   -5.457885     6.9e-01
iter:   9  14:21:48   -5.457758     1.5e+00
iter:  10  14:22:00   -5.458041     9.3e-01
iter:  11  14:22:11   -5.457828     1.7e+00
iter:  12  14:22:23   -5.458212     6.9e-01
iter:  13  14:22:34   -5.456737     5.1e+00
iter:  14  14:22:45   -5.457150     3.9e+00
iter:  15  14:22:57   -5.456804     4.8e+00
iter:  16  14:23:09   -5.457100     3.9e+00
iter:  17  14:23:20   -5.457385     3.2e+00
iter:  18  14:23:33   -5.457996     1.4e+00
iter:  19  14:23:44   -5.455350     9.2e+00
iter:  20  14:23:56   -5.456044     7.2e+00
iter:  21  14:24:07   -5.458155     9.4e-01
iter:  22  14:24:19   -5.458444     9.3e-02
iter:  23  14:24:32   -5.457825     1.9e+00
iter:  24  14:24:41   -5.458374     2.7e-01
iter:  25  14:24:46   -5.458274     5.5e-01
iter:  26  14:24:53   -5.458331     3.4e-01
iter:  27  14:24:57   -5.458273     5.0e-01
iter:  28  14:25:02   -5.458196     7.0e-01
iter:  29  14:25:07   -5.458387     1.3e-01
iter:  30  14:25:14   -5.458231     5.9e-01
iter:  31  14:25:19   -5.456440     5.9e+00
iter:  32  14:25:23   -5.458422     4.9e-02
iter:  33  14:25:28   -5.458123     9.4e-01
iter:  34  14:25:35   -5.458162     8.3e-01
iter:  35  14:25:40   -5.455608     8.4e+00
iter:  36  14:25:45   -5.458429     5.6e-02
iter:  37  14:25:50   -5.458400     1.4e-01
iter:  38  14:25:57   -5.458434     3.9e-02
iter:  39  14:26:01   -5.458374     1.9e-01
iter:  40  14:26:06   -5.455850     7.6e+00
iter:  41  14:26:11   -5.458358     2.1e-01
iter:  42  14:26:18   -5.458428     8.3e-03
iter:  43  14:26:23   -5.458417     4.0e-02
iter:  44  14:26:27   -5.458010     1.2e+00
iter:  45  14:26:33   -5.458329     2.1e-01
iter:  46  14:26:39   -5.458352     1.5e-01
iter:  47  14:26:44   -5.458147     7.8e-01
iter:  48  14:26:48   -5.458403     3.1e-02
iter:  49  14:26:54   -5.458410     1.8e-02
iter:  50  14:27:00   -5.458401     4.9e-02
iter:  51  14:27:05   -5.458410     2.8e-02
iter:  52  14:27:09   -5.458404     4.5e-02
iter:  53  14:27:14   -5.457471     2.7e+00
iter:  54  14:27:19   -5.458395     6.1e-02
iter:  55  14:27:25   -5.458416     4.0e-03
iter:  56  14:27:30   -5.458401     4.9e-02
iter:  57  14:27:35   -5.458371     1.2e-01
iter:  58  14:27:40   -5.457797     1.8e+00
iter:  59  14:27:45   -5.458351     1.5e-01
iter:  60  14:27:51   -5.458384     6.3e-02
iter:  61  14:27:56   -5.458345     1.8e-01
iter:  62  14:28:01   -5.458327     2.3e-01
iter:  63  14:28:06   -5.458231     5.0e-01
iter:  64  14:28:13   -5.458402     5.2e-03
iter:  65  14:28:17   -5.458404     2.6e-04

LUMO converged after 65 iterations

Converged after 3 iterations.

Dipole moment: (-0.000000, 0.000000, -0.466988) |e|*Ang

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

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

Kinetic:        +23.181542
Potential:      -26.666849
External:        +0.000000
XC:             -19.370784
Entropy (-ST):   +0.000000
Local:           +0.376437
SIC:             +0.000000
--------------------------
Free energy:    -22.479653
Extrapolated:   -22.479653

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.59771    1.00000    -26.59771    1.00000
    1    -15.71778    1.00000    -15.71778    1.00000
    2    -12.13971    1.00000    -12.13971    1.00000
    3    -10.97966    1.00000    -10.97966    1.00000
    4    -10.05686    1.00000    -10.05686    1.00000
    5     -6.27697    1.00000     -6.27697    1.00000
    6     -2.72928    0.00000     -2.72928    0.00000
    7     -0.47130    0.00000     -0.47135    0.00000
    8      0.20765    0.00000      0.20768    0.00000
    9      0.25237    0.00000      0.25261    0.00000
   10      0.38101    0.00000      0.38133    0.00000
   11      0.54471    0.00000      0.54589    0.00000
   12      0.68706    0.00000      0.68333    0.00000
   13      0.71614    0.00000      0.71778    0.00000
   14      0.75848    0.00000      0.75298    0.00000
   15      0.81391    0.00000      0.77792    0.00000

Fermi level: -4.50313

Gap: 3.548 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.445     0.445   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                10.313     0.037   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:                                0.165     0.165   0.0% |
 Hartree integrate/restrict:                 0.418     0.418   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    2.120     0.096   0.0% |
  Communicate from 1D:                       0.302     0.302   0.0% |
  Communicate from 2D:                       0.462     0.462   0.0% |
  Communicate to 1D:                         0.306     0.306   0.0% |
  Communicate to 2D:                         0.489     0.489   0.0% |
  FFT 1D:                                    0.191     0.191   0.0% |
  FFT 2D:                                    0.275     0.275   0.0% |
 XC 3D grid:                                 7.508     7.508   0.7% |
 vbar:                                       0.064     0.064   0.0% |
LCAO initialization:                         0.812     0.625   0.1% |
 LCAO eigensolver:                           0.076     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.034     0.034   0.0% |
  Potential matrix:                          0.021     0.021   0.0% |
  Sum over cells:                            0.001     0.001   0.0% |
 LCAO to grid:                               0.071     0.071   0.0% |
 Set positions (LCAO WFS):                   0.041     0.025   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:                                    0.014     0.014   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1113.751     1.662   0.1% |
 Apply hamiltonian:                          1.963     1.963   0.2% |
 CG:                                       483.602   182.118  16.0% |-----|
  Apply hamiltonian:                        34.509    34.509   3.0% ||
  CG: orthonormalize:                      233.166   218.467  19.2% |-------|
   CG: overlap:                             14.695    14.695   1.3% ||
   CG: overlap2:                             0.004     0.004   0.0% |
  Subspace diag:                            33.809     0.002   0.0% |
   calc_h_matrix:                           27.866     2.531   0.2% |
    Apply hamiltonian:                      25.335    25.335   2.2% ||
   diagonalize:                              1.475     1.475   0.1% |
   rotate_psi:                               4.466     4.466   0.4% |
 Density:                                    6.478     0.001   0.0% |
  Atomic density matrices:                   0.321     0.321   0.0% |
  Mix:                                       5.104     5.104   0.4% |
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                            0.912     0.911   0.1% |
   Symmetrize density:                       0.001     0.001   0.0% |
 Direct Minimisation step:                 547.016    35.105   3.1% ||
  Apply hamiltonian:                         5.715     5.715   0.5% |
  Density:                                   1.105     0.000   0.0% |
   Atomic density matrices:                  0.037     0.037   0.0% |
   Mix:                                      0.854     0.854   0.1% |
   Multipole moments:                        0.036     0.036   0.0% |
   Pseudo density:                           0.178     0.178   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    374.427   374.427  32.8% |------------|
  Hamiltonian:                              18.545     0.011   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:                              0.466     0.466   0.0% |
   Hartree integrate/restrict:               0.678     0.678   0.1% |
   New Kinetic Energy:                       2.126     2.126   0.2% |
   Poisson:                                  3.072     0.139   0.0% |
    Communicate from 1D:                     0.747     0.747   0.1% |
    Communicate from 2D:                     0.441     0.441   0.0% |
    Communicate to 1D:                       0.455     0.455   0.0% |
    Communicate to 2D:                       0.580     0.580   0.1% |
    FFT 1D:                                  0.301     0.301   0.0% |
    FFT 2D:                                  0.408     0.408   0.0% |
   XC 3D grid:                              12.147    12.147   1.1% |
   vbar:                                     0.042     0.042   0.0% |
  LUMO gradient:                            90.552    38.463   3.4% ||
   Apply hamiltonian:                       52.088    52.088   4.6% |-|
  Orthonormalize:                           21.568     0.034   0.0% |
   Orthonormalize:                           0.384     0.000   0.0% |
    calc_s_matrix:                           0.052     0.052   0.0% |
    inverse-cholesky:                        0.132     0.132   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.199     0.199   0.0% |
   calc_s_matrix:                            4.676     4.676   0.4% |
   inverse-cholesky:                         4.585     4.585   0.4% |
   projections:                              0.101     0.101   0.0% |
   rotate_psi_s:                            11.787    11.787   1.0% |
 Hamiltonian:                               72.732     0.059   0.0% |
  Atomic:                                    0.004     0.004   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.021     0.021   0.0% |
  Communicate:                               1.945     1.945   0.2% |
  Hartree integrate/restrict:                2.991     2.991   0.3% |
  New Kinetic Energy:                        0.257     0.257   0.0% |
  Poisson:                                  13.258     0.540   0.0% |
   Communicate from 1D:                      2.563     2.563   0.2% |
   Communicate from 2D:                      2.391     2.391   0.2% |
   Communicate to 1D:                        1.949     1.949   0.2% |
   Communicate to 2D:                        2.583     2.583   0.2% |
   FFT 1D:                                   1.155     1.155   0.1% |
   FFT 2D:                                   2.076     2.076   0.2% |
  XC 3D grid:                               53.931    53.931   4.7% |-|
  vbar:                                      0.265     0.265   0.0% |
 Orthonormalize:                             0.297     0.000   0.0% |
  calc_s_matrix:                             0.051     0.051   0.0% |
  inverse-cholesky:                          0.069     0.069   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.175     0.175   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.260    15.260   1.3% ||
-------------------------------------------------------------------
Total:                                              1140.582 100.0%

Memory usage: 3.35 GiB
Date: Fri Jul 14 14:28:29 2023
