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

User:   aes38@compute-77
Date:   Mon Jul 17 11:05:39 2023
Arch:   x86_64
Pid:    1162148
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N as LCAO basis

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 452.16 MiB
  Calculator: 307.63 MiB
    Density: 118.12 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 25.77 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 121.14 MiB
      Arrays psit_nG: 72.15 MiB
      Eigensolver: 48.96 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Initializing position-dependent things.

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

              .----------------------------------------------------.  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:06:28   -22.358089                  +0.0000
iter:   2 11:06:55   -20.300411  +0.67  -0.59    -0.0000
iter:   3 11:07:25   -19.774112  +1.13  -0.79    -0.0000
iter:   4 11:07:55   -19.845191  -0.10  -1.07    -0.0000
iter:   5 11:08:25   -19.696901  +0.54  -1.05    -0.0000
iter:   6 11:08:54   -19.659184  -0.44  -1.17    -0.0000
iter:   7 11:09:25   -19.607033  -0.76  -1.27    +0.0000
iter:   8 11:09:56   -19.605972  -1.42  -1.90    +0.0000
iter:   9 11:10:27   -19.606623c -2.46  -2.13    +0.0000
iter:  10 11:10:58   -19.606806c -3.17  -2.32    +0.0000
iter:  11 11:11:28   -19.606856c -3.96  -2.53    +0.0000
iter:  12 11:11:59   -19.606843c -4.04  -2.86    -0.0000
iter:  13 11:12:28   -19.606842c -5.38  -3.40    +0.0000
iter:  14 11:12:59   -19.606842c -5.60  -3.53    +0.0000
iter:  15 11:13:27   -19.606842c -6.22  -4.25c   +0.0000
iter:  16 11:13:55   -19.606842c -6.22  -4.44c   -0.0000
iter:  17 11:14:22   -19.606842c -7.10  -4.67c   -0.0000
iter:  18 11:14:48   -19.606842c -7.79c -4.82c   -0.0000

Converged after 18 iterations.

Dipole moment: (0.000000, -0.000017, -0.307195) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.000000)
   1 H  ( 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 = -1519.191991)

Kinetic:        +20.442194
Potential:      -23.052851
External:        +0.000000
XC:             -17.245953
Entropy (-ST):   +0.000000
Local:           +0.249768
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21722    1.00000    -21.21722    1.00000
    1    -11.31453    1.00000    -11.31453    1.00000
    2    -11.31434    1.00000    -11.31434    1.00000
    3     -6.18186    1.00000     -6.18186    1.00000
    4     -0.68298    0.00000     -0.68170    0.00000
    5      0.86526    0.00000      0.92133    0.00000
    6      0.90554    0.00000      0.95999    0.00000
    7      1.46762    0.00000      1.42798    0.00000
    8      1.59175    0.00000      1.56342    0.00000
    9      1.74023    0.00000      1.66259    0.00000
   10      1.84164    0.00000      1.85634    0.00000
   11      1.98934    0.00000      1.90794    0.00000
   12      2.13256    0.00000      2.20714    0.00000
   13      2.24585    0.00000      2.21731    0.00000

Fermi level: -3.43178

Gap: 5.499 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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N as LCAO basis

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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: 933.31 MiB
  Calculator: 245.79 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 85.07 MiB
      Arrays psit_nG: 72.15 MiB
      Eigensolver: 12.88 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Initializing position-dependent things.

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

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:15:10   -19.606842  -8.31c      c   -0.0000
iter:   2 11:15:26   -19.606842  -8.71c      c   -0.0000
iter:   3 11:15:44   -19.606842c -7.89c      c   -0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:15:50   -1.364547     6.7e+00
iter:   2  11:15:59   -1.375479     1.6e+00
iter:   3  11:16:10   -1.394175     6.4e+00
iter:   4  11:16:20   -1.410832     5.7e+00
iter:   5  11:16:28   -1.424447     4.7e+00
iter:   6  11:16:38   -1.435429     6.1e+00
iter:   7  11:16:47   -1.444503     6.8e+00
iter:   8  11:16:57   -1.453070     3.9e+00
iter:   9  11:17:06   -1.457529     8.4e+00
iter:  10  11:17:17   -1.462497     7.9e+00
iter:  11  11:17:26   -1.454850     4.1e+01
iter:  12  11:17:36   -1.457617     4.0e+01
iter:  13  11:17:46   -1.460452     3.6e+01
iter:  14  11:17:56   -1.466043     2.2e+01
iter:  15  11:18:06   -1.456812     5.2e+01
iter:  16  11:18:14   -1.462851     3.5e+01
iter:  17  11:18:24   -1.468510     1.8e+01
iter:  18  11:18:34   -1.467676     2.1e+01
iter:  19  11:18:44   -1.473127     4.2e+00
iter:  20  11:18:53   -1.473802     1.8e+00
iter:  21  11:19:04   -1.472586     5.5e+00
iter:  22  11:19:14   -1.473998     1.4e+00
iter:  23  11:19:24   -1.474125     1.5e+00
iter:  24  11:19:34   -1.474306     1.5e+00
iter:  25  11:19:43   -1.474658     1.5e+00
iter:  26  11:19:52   -1.475263     7.0e-01
iter:  27  11:20:01   -1.475495     1.4e+00
iter:  28  11:20:11   -1.475552     2.5e+00
iter:  29  11:20:20   -1.475739     3.1e+00
iter:  30  11:20:31   -1.476860     3.5e-01
iter:  31  11:20:42   -1.464741     3.7e+01
iter:  32  11:20:51   -1.472778     1.2e+01
iter:  33  11:21:00   -1.476675     3.4e-01
iter:  34  11:21:09   -1.476844     1.1e+00
iter:  35  11:21:19   -1.475678     5.4e+00
iter:  36  11:21:27   -1.467487     3.0e+01
iter:  37  11:21:35   -1.477348     4.7e-01
iter:  38  11:21:45   -1.477556     4.5e-02
iter:  39  11:21:54   -1.477558     2.0e-01
iter:  40  11:22:04   -1.476307     3.7e+00
iter:  41  11:22:13   -1.476053     3.0e+00
iter:  42  11:22:22   -1.477268     1.2e-01
iter:  43  11:22:32   -1.477366     9.3e-02
iter:  44  11:22:42   -1.477195     4.8e-01
iter:  45  11:22:50   -1.477035     6.0e-01
iter:  46  11:22:59   -1.476577     1.4e+00
iter:  47  11:23:08   -1.476975     1.4e-01
iter:  48  11:23:18   -1.476356     1.5e+00
iter:  49  11:23:28   -1.471625     1.5e+01
iter:  50  11:23:38   -1.476357     3.1e-01
iter:  51  11:23:48   -1.476544     1.5e-01
iter:  52  11:23:58   -1.476571     3.5e-01
iter:  53  11:24:08   -1.476430     1.1e+00
iter:  54  11:24:18   -1.474967     5.1e+00
iter:  55  11:24:27   -1.476506     4.1e-01
iter:  56  11:24:37   -1.476406     4.2e-01
iter:  57  11:24:47   -1.476169     7.3e-01
iter:  58  11:24:56   -1.475817     9.4e-01
iter:  59  11:25:06   -1.475530     7.9e-01
iter:  60  11:25:16   -1.475627     1.1e-01
iter:  61  11:25:26   -1.474425     2.9e+00
iter:  62  11:25:35   -1.470999     1.3e+01
iter:  63  11:25:45   -1.475264     7.1e-01
iter:  64  11:25:54   -1.475561     1.0e-02
iter:  65  11:26:04   -1.475514     3.8e-01
iter:  66  11:26:14   -1.475591     1.8e-01
iter:  67  11:26:23   -1.475565     1.8e-01
iter:  68  11:26:34   -1.475582     5.2e-03
iter:  69  11:26:41   -1.475411     1.1e-01
iter:  70  11:26:50   -1.473917     4.1e+00
iter:  71  11:26:54   -1.475062     6.0e-01
iter:  72  11:27:00   -1.475190     1.0e-01
iter:  73  11:27:10   -1.475018     2.2e-01
iter:  74  11:27:18   -1.474098     2.2e+00
iter:  75  11:27:26   -1.474609     2.7e-01
iter:  76  11:27:33   -1.474767     1.0e-02
iter:  77  11:27:39   -1.474788     1.5e-02
iter:  78  11:27:46   -1.474555     4.5e-01
iter:  79  11:27:52   -1.474511     1.1e-01
iter:  80  11:27:59   -1.474510     2.3e-02
iter:  81  11:28:05   -1.474478     1.9e-02
iter:  82  11:28:11   -1.474380     2.9e-02
iter:  83  11:28:17   -1.473936     1.0e+00
iter:  84  11:28:24   -1.474269     6.1e-02
iter:  85  11:28:29   -1.474291     1.4e-03
iter:  86  11:28:36   -1.474215     1.4e-01
iter:  87  11:28:42   -1.474117     2.6e-01
iter:  88  11:28:48   -1.474083     1.1e-01
iter:  89  11:28:53   -1.473908     1.8e-01
iter:  90  11:28:59   -1.474018     2.3e-03
iter:  91  11:29:04   -1.474043     1.6e-02
iter:  92  11:29:06   -1.474021     5.0e-02
iter:  93  11:29:08   -1.473236     2.2e+00
iter:  94  11:29:09   -1.473941     5.4e-02
iter:  95  11:29:11   -1.473951     6.6e-03
iter:  96  11:29:12   -1.473873     1.1e-01
iter:  97  11:29:14   -1.473809     1.1e-01
iter:  98  11:29:15   -1.473321     1.1e+00
iter:  99  11:29:16   -1.473708     1.5e-02
iter: 100  11:29:17   -1.473732     1.7e-03

LUMO did not converged after 100 iterations

Converged after 3 iterations.

Dipole moment: (0.000000, -0.000016, -0.307193) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.000000)
   1 H  ( 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 = -1519.191991)

Kinetic:        +20.442068
Potential:      -23.052613
External:        +0.000000
XC:             -17.246046
Entropy (-ST):   +0.000000
Local:           +0.249749
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21716    1.00000    -21.21716    1.00000
    1    -11.31447    1.00000    -11.31447    1.00000
    2    -11.31428    1.00000    -11.31428    1.00000
    3     -6.18181    1.00000     -6.18181    1.00000
    4     -0.74430    0.00000     -0.74430    0.00000
    5      0.28903    0.00000      0.28889    0.00000
    6      0.29071    0.00000      0.29066    0.00000
    7      0.38966    0.00000      0.38920    0.00000
    8      0.47939    0.00000      0.47935    0.00000
    9      0.68339    0.00000      0.68338    0.00000
   10      0.71985    0.00000      0.72034    0.00000
   11      0.72388    0.00000      0.72372    0.00000
   12      0.82639    0.00000      0.83355    0.00000
   13      0.87462    0.00000      0.87795    0.00000

Fermi level: -3.46306

Gap: 5.438 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:     0.397     0.396   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.354     0.010   0.0% |
 Atomic:                                     0.124     0.124   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.034     0.034   0.0% |
 Communicate:                                0.148     0.148   0.0% |
 Hartree integrate/restrict:                 0.510     0.510   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    2.138     0.132   0.0% |
  Communicate from 1D:                       0.280     0.280   0.0% |
  Communicate from 2D:                       0.274     0.274   0.0% |
  Communicate to 1D:                         0.358     0.358   0.0% |
  Communicate to 2D:                         0.360     0.360   0.0% |
  FFT 1D:                                    0.256     0.256   0.0% |
  FFT 2D:                                    0.478     0.478   0.0% |
 XC 3D grid:                                 8.321     8.321   0.6% |
 vbar:                                       0.069     0.069   0.0% |
LCAO initialization:                         0.678     0.488   0.0% |
 LCAO eigensolver:                           0.131     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           0.086     0.086   0.0% |
  Potential matrix:                          0.017     0.017   0.0% |
 LCAO to grid:                               0.038     0.038   0.0% |
 Set positions (LCAO WFS):                   0.021     0.018   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.000     0.000   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.014     0.014   0.0% |
SCF-cycle:                                1395.140     1.575   0.1% |
 Apply hamiltonian:                          0.429     0.429   0.0% |
 CG:                                       420.876   231.744  16.3% |------|
  Apply hamiltonian:                        32.428    32.428   2.3% ||
  CG: orthonormalize:                      127.920   122.024   8.6% |--|
   CG: overlap:                              5.835     5.835   0.4% |
   CG: overlap2:                             0.061     0.061   0.0% |
  Subspace diag:                            28.784     0.003   0.0% |
   calc_h_matrix:                           25.512     1.247   0.1% |
    Apply hamiltonian:                      24.265    24.265   1.7% ||
   diagonalize:                              0.950     0.950   0.1% |
   rotate_psi:                               2.319     2.319   0.2% |
 Density:                                    9.415     0.001   0.0% |
  Atomic density matrices:                   0.192     0.192   0.0% |
  Mix:                                       8.249     8.249   0.6% |
  Multipole moments:                         0.263     0.263   0.0% |
  Pseudo density:                            0.710     0.710   0.0% |
   Symmetrize density:                       0.001     0.001   0.0% |
 Direct Minimisation step:                 861.343    26.498   1.9% ||
  Apply hamiltonian:                         4.033     4.033   0.3% |
  Density:                                   1.092     0.000   0.0% |
   Atomic density matrices:                  0.057     0.057   0.0% |
   Mix:                                      0.867     0.867   0.1% |
   Multipole moments:                        0.050     0.050   0.0% |
   Pseudo density:                           0.118     0.117   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    679.598   679.598  47.8% |------------------|
  Hamiltonian:                              17.922     0.023   0.0% |
   Atomic:                                   0.173     0.173   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.044     0.044   0.0% |
   Communicate:                              0.150     0.150   0.0% |
   Hartree integrate/restrict:               0.677     0.677   0.0% |
   New Kinetic Energy:                       1.252     1.252   0.1% |
   Poisson:                                  3.159     0.131   0.0% |
    Communicate from 1D:                     0.475     0.475   0.0% |
    Communicate from 2D:                     0.468     0.468   0.0% |
    Communicate to 1D:                       0.478     0.478   0.0% |
    Communicate to 2D:                       0.560     0.560   0.0% |
    FFT 1D:                                  0.330     0.330   0.0% |
    FFT 2D:                                  0.718     0.718   0.1% |
   XC 3D grid:                              12.380    12.380   0.9% |
   vbar:                                     0.064     0.064   0.0% |
  LUMO gradient:                           115.161    30.282   2.1% ||
   Apply hamiltonian:                       84.879    84.879   6.0% |-|
  Orthonormalize:                           17.038     0.045   0.0% |
   Orthonormalize:                           0.155     0.000   0.0% |
    calc_s_matrix:                           0.022     0.022   0.0% |
    inverse-cholesky:                        0.030     0.030   0.0% |
    projections:                             0.039     0.039   0.0% |
    rotate_psi_s:                            0.064     0.064   0.0% |
   calc_s_matrix:                            3.471     3.471   0.2% |
   inverse-cholesky:                         3.329     3.329   0.2% |
   projections:                              2.939     2.939   0.2% |
   rotate_psi_s:                             7.100     7.100   0.5% |
 Hamiltonian:                              101.346     0.189   0.0% |
  Atomic:                                    1.134     1.134   0.1% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.393     0.393   0.0% |
  Communicate:                               0.886     0.886   0.1% |
  Hartree integrate/restrict:                3.799     3.799   0.3% |
  New Kinetic Energy:                        0.046     0.046   0.0% |
  Poisson:                                  17.915     0.755   0.1% |
   Communicate from 1D:                      2.718     2.718   0.2% |
   Communicate from 2D:                      2.619     2.619   0.2% |
   Communicate to 1D:                        2.860     2.860   0.2% |
   Communicate to 2D:                        2.916     2.916   0.2% |
   FFT 1D:                                   1.906     1.906   0.1% |
   FFT 2D:                                   4.142     4.142   0.3% |
  XC 3D grid:                               76.666    76.666   5.4% |-|
  vbar:                                      0.319     0.319   0.0% |
 Orthonormalize:                             0.155     0.000   0.0% |
  calc_s_matrix:                             0.020     0.020   0.0% |
  inverse-cholesky:                          0.032     0.032   0.0% |
  projections:                               0.035     0.035   0.0% |
  rotate_psi_s:                              0.068     0.068   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.623    14.623   1.0% |
-------------------------------------------------------------------
Total:                                              1422.207 100.0%

Memory usage: 1.73 GiB
Date: Mon Jul 17 11:29:21 2023
