
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-37
Date:   Fri Jul 14 14:09:31 2023
Arch:   x86_64
Pid:    242613
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  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: 449.82 MiB
  Calculator: 428.74 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: 242.25 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 97.92 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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 |            |                   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 14:09:56   -22.359002                  +0.0000
iter:   2 14:10:09   -20.300459  +0.67  -0.59    +0.0000
iter:   3 14:10:23   -19.773572  +1.12  -0.79    +0.0000
iter:   4 14:10:37   -19.843947  -0.11  -1.08    +0.0000
iter:   5 14:10:51   -19.697350  +0.54  -1.05    +0.0000
iter:   6 14:11:05   -19.659800  -0.44  -1.17    -0.0000
iter:   7 14:11:19   -19.607043  -0.75  -1.26    -0.0000
iter:   8 14:11:33   -19.605954  -1.42  -1.89    -0.0000
iter:   9 14:11:48   -19.606625c -2.49  -2.12    -0.0000
iter:  10 14:12:03   -19.606804c -3.10  -2.31    -0.0000
iter:  11 14:12:17   -19.606854c -4.02  -2.53    -0.0000
iter:  12 14:12:32   -19.606844c -4.22  -2.83    -0.0000
iter:  13 14:12:45   -19.606843c -5.00  -3.33    -0.0000
iter:  14 14:13:01   -19.606842c -5.80  -3.52    -0.0000
iter:  15 14:13:16   -19.606842c -6.96  -4.02c   -0.0000
iter:  16 14:13:31   -19.606842c -7.61c -4.13c   -0.0000

Converged after 16 iterations.

Dipole moment: (-0.000000, -0.000013, -0.307198) |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:        +20.441381
Potential:      -23.051123
External:        +0.000000
XC:             -17.246343
Entropy (-ST):   +0.000000
Local:           +0.249243
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21686    1.00000    -21.21686    1.00000
    1    -11.31420    1.00000    -11.31420    1.00000
    2    -11.31401    1.00000    -11.31401    1.00000
    3     -6.18151    1.00000     -6.18151    1.00000
    4     -0.66743    0.00000     -0.65952    0.00000
    5      0.99389    0.00000      0.89790    0.00000
    6      0.99913    0.00000      1.02446    0.00000
    7      1.46564    0.00000      1.64171    0.00000
    8      1.75306    0.00000      1.86067    0.00000
    9      2.00605    0.00000      1.96715    0.00000
   10      2.04248    0.00000      2.10491    0.00000
   11      2.08368    0.00000      2.19606    0.00000
   12      2.27054    0.00000      2.32821    0.00000
   13      2.42883    0.00000      2.36966    0.00000

Fermi level: -3.42052

Gap: 5.514 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: 1080.20 MiB
  Calculator: 330.83 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: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 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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 |            |                   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 14:13:41   -19.606842  -7.62c      c   +0.0000
iter:   2 14:13:48   -19.606842  -8.18c      c   +0.0000
iter:   3 14:13:56   -19.606842c -7.92c      c   -0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:13:58   -1.327307     8.5e+00
iter:   2  14:14:02   -1.341557     2.1e+00
iter:   3  14:14:06   -1.363478     8.5e+00
iter:   4  14:14:10   -1.384604     5.1e+00
iter:   5  14:14:14   -1.400268     7.0e+00
iter:   6  14:14:19   -1.414279     7.9e+00
iter:   7  14:14:23   -1.423736     1.4e+01
iter:   8  14:14:27   -1.436787     4.9e+00
iter:   9  14:14:31   -1.442795     1.0e+01
iter:  10  14:14:36   -1.448320     1.3e+01
iter:  11  14:14:40   -1.453544     1.1e+01
iter:  12  14:14:45   -1.459034     6.2e+00
iter:  13  14:14:49   -1.443092     6.3e+01
iter:  14  14:14:54   -1.444470     6.4e+01
iter:  15  14:14:58   -1.459625     2.1e+01
iter:  16  14:15:03   -1.462693     1.4e+01
iter:  17  14:15:08   -1.462781     1.5e+01
iter:  18  14:15:13   -1.465387     8.1e+00
iter:  19  14:15:17   -1.466115     6.2e+00
iter:  20  14:15:22   -1.463924     1.3e+01
iter:  21  14:15:27   -1.466818     3.7e+00
iter:  22  14:15:32   -1.465633     7.2e+00
iter:  23  14:15:37   -1.466697     3.5e+00
iter:  24  14:15:41   -1.467684     5.0e-01
iter:  25  14:15:46   -1.466608     3.8e+00
iter:  26  14:15:51   -1.461964     1.8e+01
iter:  27  14:15:56   -1.464802     9.7e+00
iter:  28  14:16:01   -1.465651     7.9e+00
iter:  29  14:16:05   -1.468161     9.3e-01
iter:  30  14:16:10   -1.468256     1.4e+00
iter:  31  14:16:15   -1.449214     6.0e+01
iter:  32  14:16:20   -1.452600     4.9e+01
iter:  33  14:16:25   -1.464408     1.1e+01
iter:  34  14:16:30   -1.465631     7.4e+00
iter:  35  14:16:34   -1.466043     7.4e+00
iter:  36  14:16:39   -1.468381     1.0e-01
iter:  37  14:16:44   -1.468130     2.2e-01
iter:  38  14:16:49   -1.465391     6.9e+00
iter:  39  14:16:54   -1.467723     2.1e-01
iter:  40  14:16:58   -1.467990     3.9e-02
iter:  41  14:17:03   -1.468022     4.8e-03
iter:  42  14:17:08   -1.467748     5.3e-01
iter:  43  14:17:12   -1.459405     2.5e+01
iter:  44  14:17:17   -1.466368     2.3e+00
iter:  45  14:17:22   -1.467171     1.0e+00
iter:  46  14:17:27   -1.467441     2.4e-02
iter:  47  14:17:32   -1.466844     1.7e+00
iter:  48  14:17:36   -1.465802     4.6e+00
iter:  49  14:17:41   -1.465857     2.6e+00
iter:  50  14:17:46   -1.464006     6.9e+00
iter:  51  14:17:51   -1.466368     1.9e-01
iter:  52  14:17:56   -1.466706     4.2e-02
iter:  53  14:18:00   -1.466667     7.8e-02
iter:  54  14:18:05   -1.466538     3.0e-01
iter:  55  14:18:10   -1.466236     6.2e-01
iter:  56  14:18:15   -1.465840     3.5e-01
iter:  57  14:18:20   -1.465166     1.7e+00
iter:  58  14:18:24   -1.465728     7.3e-02
iter:  59  14:18:29   -1.465667     3.5e-01
iter:  60  14:18:34   -1.465548     3.5e-01
iter:  61  14:18:39   -1.465319     3.0e-01
iter:  62  14:18:43   -1.465168     9.9e-02
iter:  63  14:18:48   -1.465162     3.4e-02
iter:  64  14:18:53   -1.463443     4.6e+00
iter:  65  14:18:58   -1.464953     9.7e-03
iter:  66  14:19:03   -1.464995     3.8e-02
iter:  67  14:19:07   -1.464929     1.1e-01
iter:  68  14:19:12   -1.464688     4.6e-01
iter:  69  14:19:17   -1.464597     5.8e-02
iter:  70  14:19:22   -1.464548     1.0e-02
iter:  71  14:19:27   -1.463358     2.7e+00
iter:  72  14:19:32   -1.464242     2.1e-03
iter:  73  14:19:36   -1.464312     3.9e-03
iter:  74  14:19:41   -1.464250     1.0e-02
iter:  75  14:19:46   -1.463715     1.3e+00
iter:  76  14:19:51   -1.464007     6.0e-02
iter:  77  14:19:56   -1.463904     5.3e-02
iter:  78  14:20:00   -1.463764     1.1e-01
iter:  79  14:20:05   -1.463523     3.0e-01
iter:  80  14:20:10   -1.463534     6.9e-02
iter:  81  14:20:14   -1.463589     6.9e-03
iter:  82  14:20:19   -1.463595     2.8e-02
iter:  83  14:20:24   -1.463293     8.2e-01
iter:  84  14:20:29   -1.463457     1.6e-01
iter:  85  14:20:34   -1.463373     3.8e-02
iter:  86  14:20:38   -1.463260     1.3e-01
iter:  87  14:20:43   -1.462914     4.2e-01
iter:  88  14:20:48   -1.462974     9.1e-02
iter:  89  14:20:53   -1.463017     2.9e-02
iter:  90  14:20:58   -1.463024     4.9e-03
iter:  91  14:21:02   -1.462938     2.2e-01
iter:  92  14:21:07   -1.462965     3.2e-02
iter:  93  14:21:12   -1.462950     9.7e-03
iter:  94  14:21:17   -1.462921     2.7e-02
iter:  95  14:21:22   -1.462831     7.5e-02
iter:  96  14:21:27   -1.462729     5.1e-02
iter:  97  14:21:31   -1.462772     5.8e-03
iter:  98  14:21:36   -1.462776     5.9e-03
iter:  99  14:21:41   -1.462735     3.8e-02
iter: 100  14:21:46   -1.462453     6.3e-01

LUMO did not converged after 100 iterations

Converged after 3 iterations.

Dipole moment: (-0.000000, -0.000016, -0.307192) |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:        +20.442115
Potential:      -23.052653
External:        +0.000000
XC:             -17.246053
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    -11.31429    1.00000    -11.31429    1.00000
    3     -6.18181    1.00000     -6.18181    1.00000
    4     -0.74430    0.00000     -0.74430    0.00000
    5      0.28887    0.00000      0.28885    0.00000
    6      0.29067    0.00000      0.29067    0.00000
    7      0.38924    0.00000      0.38923    0.00000
    8      0.47930    0.00000      0.47933    0.00000
    9      0.68283    0.00000      0.68280    0.00000
   10      0.71972    0.00000      0.71963    0.00000
   11      0.72336    0.00000      0.72356    0.00000
   12      0.82525    0.00000      0.82724    0.00000
   13      0.88138    0.00000      0.88908    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=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:     0.158     0.158   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 5.470     0.016   0.0% |
 Atomic:                                     0.071     0.071   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.009     0.009   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Hartree integrate/restrict:                 0.188     0.188   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    1.126     0.064   0.0% |
  Communicate from 1D:                       0.154     0.154   0.0% |
  Communicate from 2D:                       0.148     0.148   0.0% |
  Communicate to 1D:                         0.178     0.178   0.0% |
  Communicate to 2D:                         0.181     0.181   0.0% |
  FFT 1D:                                    0.111     0.111   0.0% |
  FFT 2D:                                    0.290     0.290   0.0% |
 XC 3D grid:                                 3.972     3.972   0.5% |
 vbar:                                       0.042     0.042   0.0% |
LCAO initialization:                         0.216     0.148   0.0% |
 LCAO eigensolver:                           0.011     0.000   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.001     0.001   0.0% |
  Orbital Layouts:                           0.004     0.004   0.0% |
  Potential matrix:                          0.005     0.005   0.0% |
  Sum over cells:                            0.000     0.000   0.0% |
 LCAO to grid:                               0.052     0.052   0.0% |
 Set positions (LCAO WFS):                   0.006     0.002   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:                                    0.001     0.001   0.0% |
  mktci:                                     0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 728.674     0.938   0.1% |
 Apply hamiltonian:                          1.741     1.741   0.2% |
 CG:                                       185.010    45.868   6.2% |-|
  Apply hamiltonian:                        14.095    14.095   1.9% ||
  CG: orthonormalize:                      111.085   101.954  13.7% |----|
   CG: overlap:                              9.078     9.078   1.2% |
   CG: overlap2:                             0.052     0.052   0.0% |
  Subspace diag:                            13.962     0.002   0.0% |
   calc_h_matrix:                           10.520     1.325   0.2% |
    Apply hamiltonian:                       9.195     9.195   1.2% |
   diagonalize:                              0.211     0.211   0.0% |
   rotate_psi:                               3.229     3.229   0.4% |
 Density:                                    2.929     0.000   0.0% |
  Atomic density matrices:                   0.041     0.041   0.0% |
  Mix:                                       2.266     2.266   0.3% |
  Multipole moments:                         0.003     0.003   0.0% |
  Pseudo density:                            0.618     0.617   0.1% |
   Symmetrize density:                       0.001     0.001   0.0% |
 Direct Minimisation step:                 491.509    40.606   5.4% |-|
  Apply hamiltonian:                         1.868     1.868   0.3% |
  Density:                                   0.473     0.000   0.0% |
   Atomic density matrices:                  0.005     0.005   0.0% |
   Mix:                                      0.332     0.332   0.0% |
   Multipole moments:                        0.003     0.003   0.0% |
   Pseudo density:                           0.133     0.133   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                    332.443   332.443  44.6% |-----------------|
  Hamiltonian:                               8.378     0.013   0.0% |
   Atomic:                                   0.097     0.097   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.008     0.008   0.0% |
   Communicate:                              0.072     0.072   0.0% |
   Hartree integrate/restrict:               0.270     0.270   0.0% |
   New Kinetic Energy:                       0.560     0.560   0.1% |
   Poisson:                                  1.552     0.058   0.0% |
    Communicate from 1D:                     0.267     0.267   0.0% |
    Communicate from 2D:                     0.212     0.212   0.0% |
    Communicate to 1D:                       0.240     0.240   0.0% |
    Communicate to 2D:                       0.263     0.263   0.0% |
    FFT 1D:                                  0.153     0.153   0.0% |
    FFT 2D:                                  0.359     0.359   0.0% |
   XC 3D grid:                               5.768     5.768   0.8% |
   vbar:                                     0.038     0.038   0.0% |
  LUMO gradient:                            86.845    41.558   5.6% |-|
   Apply hamiltonian:                       45.286    45.286   6.1% |-|
  Orthonormalize:                           20.896     0.038   0.0% |
   Orthonormalize:                           0.151     0.000   0.0% |
    calc_s_matrix:                           0.044     0.044   0.0% |
    inverse-cholesky:                        0.005     0.005   0.0% |
    projections:                             0.002     0.002   0.0% |
    rotate_psi_s:                            0.100     0.100   0.0% |
   calc_s_matrix:                            5.539     5.539   0.7% |
   inverse-cholesky:                         0.538     0.538   0.1% |
   projections:                              0.666     0.666   0.1% |
   rotate_psi_s:                            13.964    13.964   1.9% ||
 Hamiltonian:                               46.370     0.064   0.0% |
  Atomic:                                    0.513     0.513   0.1% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.061     0.061   0.0% |
  Communicate:                               0.390     0.390   0.1% |
  Hartree integrate/restrict:                1.686     1.686   0.2% |
  New Kinetic Energy:                        0.192     0.192   0.0% |
  Poisson:                                   8.850     0.356   0.0% |
   Communicate from 1D:                      1.444     1.444   0.2% |
   Communicate from 2D:                      1.158     1.158   0.2% |
   Communicate to 1D:                        1.352     1.352   0.2% |
   Communicate to 2D:                        1.467     1.467   0.2% |
   FFT 1D:                                   0.977     0.977   0.1% |
   FFT 2D:                                   2.096     2.096   0.3% |
  XC 3D grid:                               34.408    34.408   4.6% |-|
  vbar:                                      0.205     0.205   0.0% |
 Orthonormalize:                             0.173     0.000   0.0% |
  calc_s_matrix:                             0.042     0.042   0.0% |
  inverse-cholesky:                          0.007     0.007   0.0% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                              0.122     0.122   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.715    10.715   1.4% ||
-------------------------------------------------------------------
Total:                                               745.234 100.0%

Memory usage: 3.08 GiB
Date: Fri Jul 14 14:21:56 2023
