  __  _  _
 | _ |_)|_||  |
 |__||  | ||/\| - 26.7.0

User:   root@login01
Date:   Wed Oct 28 00:00:36 2026
Arch:   x86_64
Pid:    836197
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/water-lcao-opt
units:  Angstrom and eV
cores:  1
OpenMP: True

Versions:
  Python: 3.11.16
  ASE:    3.29.0
  Numpy:  2.3.5
  Scipy:  1.16.3
  Libxc:  7.0.0

Paths:
  gpaw:  /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/gpaw
  _gpaw: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/
        _gpaw.cpython-311-x86_64-linux-gnu.so
  ase:   /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/ase
  numpy: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/numpy
  scipy: /public/toolkit/miniconda3/envs/gpaw-26.7.0-8173m/lib/python3.11/site-packages/scipy

Git-hashes:

OMP_NUM_THREADS: 1


Environment variables:
  GPAW_CPUPY:          False
  GPAW_DEBUG:          False
  GPAW_MPI_BACKEND:    serial
  GPAW_MPI_OPTIONS:    None
  GPAW_NO_C_EXTENSION: False
  GPAW_NO_GPU_MPI:     False
  GPAW_SETUP_PATH:     /public/software/gpaw/datasets/26.8.0
  GPAW_TRACE:          False
  GPAW_USE_GPUS:       False

Input parameters:
  mode=LCAO(),
  basis={'default': 'dzp'},
  convergence={'energy': 1e-06, 'density': 1e-05, 'eigenstates': 1e-08},
  h=0.25,
  kpts=MonkhorstPack(size=array([1, 1, 1])),
  maxiter=200,
  nbands=12,
  occupations=Occupations(name='fermi-dirac', width=0.01, fixmagmom=False),
  xc=XC(name='PBE')
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.596309 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.526478 | 3.000000 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.000000 | 3.000000 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Number of symmetries: 4
Symmetry operations  # r_c * U_cc + t_c -> r_c
|   | kind |            matrix            |
|---|------|------------------------------|
| 0 |  E   |  1, 0, 0,  0, 1, 0,  0, 0, 1 |
| 1 |  σ   |  1, 0, 0,  0,-1, 0,  0, 0, 1 |
| 2 |  σ   | -1, 0, 0,  0, 1, 0,  0, 0, 1 |
| 3 |  C2  | -1, 0, 0,  0,-1, 0,  0, 0, 1 |

BZ-sampling:
  Number of BZ points: 1
  Number of IBZ points: 1

  Monkhorst-Pack size: [1, 1, 1]
  Monkhorst-Pack shift: [0, 0, 0]

K-points  # in reciprocal-cell coordinates
|   |                                coordinates |     weight |
|---|--------------------------------------------|------------|
| 0 | (  0.00000000,   0.00000000,   0.00000000) | 1.00000000 |

basis functions: 23
Spin-components: 1 (collinear spins)
Bands:           12
Projectors:      11
Spin-degeneracy: 2
Datatype:        <class 'float'>

Memory:
  Storage: CPU
  Wave functions: 2_208 bytes (2_208 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 8.0
  Components: 1
  Grid points: [24 32 28]
  Charge: 0.0  # |e|

Potential:
  Grid points: [24 32 28]

species:
  O:
    name:    Oxygen
    id:      32ecd46bf208036f09c70b0ec9a88b78
    Z:       8.0
    valence: 6
    core:    2
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/O.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.21  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.17  # [Å]
      core: 0.83  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   2s |  2.000 |     -23.961 |    0.688 |
    |   2p |  4.000 |      -9.029 |    0.598 |
    |    s |        |       3.251 |    0.688 |
    |    p |        |      18.182 |    0.598 |
    |    d |        |       0.000 |    0.619 |
  
    LCAO basis set for O:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/O.dzp.basis.gz
      Number of radial functions: 5
      Number of spherical harmonics: 13
        l=0, rc=4.3438 Bohr: 2s-sz confined orbital
        l=1, rc=5.3906 Bohr: 2p-sz confined orbital
        l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
        l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
        l=2, rc=5.3906 Bohr: d-type Gaussian polarization
      Number of RI-basis functions 0

  H:
    name:    Hydrogen
    id:      d65de229564ff8ea4db303e23b6d1ecf
    Z:       1.0
    valence: 1
    core:    0
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/H.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.15  # [Å]
      lmax: 2
    cutoffs:
      filter: 0.85  # [Å]
      core: 0.53  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   1s |  1.000 |      -6.494 |    0.476 |
    |    s |        |      20.717 |    0.476 |
    |    p |        |       0.000 |    0.476 |
  
    LCAO basis set for H:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/H.dzp.basis.gz
      Number of radial functions: 3
      Number of spherical harmonics: 5
        l=0, rc=6.4219 Bohr: 1s-sz confined orbital
        l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
        l=1, rc=6.4219 Bohr: p-type Gaussian polarization
      Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

eigensolver:
  <gpaw.new.lcao.eigensolver.LCAOEigensolver object at 0x79ba695ce9d0>
density mixing:
  MSR1-Mixer
  Pratt-step length: 0.05
  Maximum mixing coefficient: 0.75
  Old densities: 10
  SVD Regularization: 0.005
  Good broyden scale: 1.0
  Trust region scale: 1.0
  Backstep threshold: 4.0
  History deletion threshold: 6.0
  Fourier metric: weight=20.0, sigma=0.015
  
occupation numbers:
  Fermi-Dirac:
    width: 0.0100  # eV
  

FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [np.int64(0), np.int64(2), np.int64(1)]

xc functional:
  name: PBE with 2 nearest neighbor stencil
interpolation: tri-quintic # 5. degree polynomial

      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.596309 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.526478 | 3.000000 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.000000 | 3.000000 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Number of symmetries: 4
Symmetry operations  # r_c * U_cc + t_c -> r_c
|   | kind |            matrix            |
|---|------|------------------------------|
| 0 |  E   |  1, 0, 0,  0, 1, 0,  0, 0, 1 |
| 1 |  σ   |  1, 0, 0,  0,-1, 0,  0, 0, 1 |
| 2 |  σ   | -1, 0, 0,  0, 1, 0,  0, 0, 1 |
| 3 |  C2  | -1, 0, 0,  0,-1, 0,  0, 0, 1 |

BZ-sampling:
  Number of BZ points: 1
  Number of IBZ points: 1

  Monkhorst-Pack size: [1, 1, 1]
  Monkhorst-Pack shift: [0, 0, 0]

K-points  # in reciprocal-cell coordinates
|   |                                coordinates |     weight |
|---|--------------------------------------------|------------|
| 0 | (  0.00000000,   0.00000000,   0.00000000) | 1.00000000 |

basis functions: 23
Spin-components: 1 (collinear spins)
Bands:           12
Projectors:      11
Spin-degeneracy: 2
Datatype:        <class 'float'>

Memory:
  Storage: CPU
  Wave functions: 2_208 bytes (2_208 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 8.0
  Components: 1
  Grid points: [24 32 28]
  Charge: 0.0  # |e|

Potential:
  Grid points: [24 32 28]

species:
  O:
    name:    Oxygen
    id:      32ecd46bf208036f09c70b0ec9a88b78
    Z:       8.0
    valence: 6
    core:    2
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/O.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.21  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.17  # [Å]
      core: 0.83  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   2s |  2.000 |     -23.961 |    0.688 |
    |   2p |  4.000 |      -9.029 |    0.598 |
    |    s |        |       3.251 |    0.688 |
    |    p |        |      18.182 |    0.598 |
    |    d |        |       0.000 |    0.619 |
  
    LCAO basis set for O:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/O.dzp.basis.gz
      Number of radial functions: 5
      Number of spherical harmonics: 13
        l=0, rc=4.3438 Bohr: 2s-sz confined orbital
        l=1, rc=5.3906 Bohr: 2p-sz confined orbital
        l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
        l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
        l=2, rc=5.3906 Bohr: d-type Gaussian polarization
      Number of RI-basis functions 0

  H:
    name:    Hydrogen
    id:      d65de229564ff8ea4db303e23b6d1ecf
    Z:       1.0
    valence: 1
    core:    0
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/H.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.15  # [Å]
      lmax: 2
    cutoffs:
      filter: 0.85  # [Å]
      core: 0.53  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   1s |  1.000 |      -6.494 |    0.476 |
    |    s |        |      20.717 |    0.476 |
    |    p |        |       0.000 |    0.476 |
  
    LCAO basis set for H:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/H.dzp.basis.gz
      Number of radial functions: 3
      Number of spherical harmonics: 5
        l=0, rc=6.4219 Bohr: 1s-sz confined orbital
        l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
        l=1, rc=6.4219 Bohr: p-type Gaussian polarization
      Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

eigensolver:
  <gpaw.new.lcao.eigensolver.LCAOEigensolver object at 0x79ba54cdde90>
density mixing:
  MSR1-Mixer
  Pratt-step length: 0.05
  Maximum mixing coefficient: 0.75
  Old densities: 10
  SVD Regularization: 0.005
  Good broyden scale: 1.0
  Trust region scale: 1.0
  Backstep threshold: 4.0
  History deletion threshold: 6.0
  Fourier metric: weight=20.0, sigma=0.015
  
occupation numbers:
  Fermi-Dirac:
    width: 0.0100  # eV
  

FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [np.int64(0), np.int64(2), np.int64(1)]

xc functional:
  name: PBE with 2 nearest neighbor stencil
interpolation: tri-quintic # 5. degree polynomial

Initialization done in: 1.803 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:38 |  -13.835955 |      c|       |
|iter:   2| 00:00:38 |  -13.576117 |      c| -0.75 |
|iter:   3| 00:00:39 |  -12.692453 |      c| -0.79 |
|iter:   4| 00:00:39 |  -12.672517 |      c| -1.31 |
|iter:   5| 00:00:39 |  -12.668042 |      c| -1.69 |
|iter:   6| 00:00:39 |  -12.668036 |      c| -3.12 |
|iter:   7| 00:00:39 |  -12.668037c|      c| -3.59 |
|iter:   8| 00:00:40 |  -12.668037c|      c| -4.39 |
|iter:   9| 00:00:40 |  -12.668037c|      c| -5.27c|

Converged in 9 steps
SCF loop duration: 1.903 s (0.211 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          13.640200
  Coulomb:         -13.802278
  Zero:              0.626567
  External:          0.000000
  Xc:              -13.132525
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.668037
  Extrapolated:    -12.668037

dipole moment: (0.000000, -0.000000, -0.369562)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.733 |     2.000 |
|          1 |       -12.586 |     2.000 |
|          2 |        -8.611 |     2.000 |
|          3 |        -6.451 |     2.000 |
|          4 |         1.253 |     0.000 |
|          5 |         3.458 |     0.000 |
|          6 |        11.145 |     0.000 |
|          7 |        12.837 |     0.000 |
|          8 |        17.033 |     0.000 |
|          9 |        17.089 |     0.000 |
|         10 |        21.702 |     0.000 |
|         11 |        22.157 |     0.000 |


Gap: 7.704 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |        z |
|---------|----------|----------|
| 0.00000 |  0.00000 |  1.38395 |  # O    0
| 0.00000 |  0.55161 | -0.49745 |  # H    1
| 0.00000 | -0.55161 | -0.49745 |  # H    2


Force computation time: 0.044  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.616080 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.534358 | 2.992894 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 2.992120 | 2.992894 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.347 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:40 |  -12.687716 |      c|       |
|iter:   2| 00:00:40 |  -12.686906 |      c| -2.07 |
|iter:   3| 00:00:41 |  -12.684594 |      c| -2.13 |
|iter:   4| 00:00:41 |  -12.684249 |      c| -2.51 |
|iter:   5| 00:00:41 |  -12.684198 |      c| -2.86 |
|iter:   6| 00:00:41 |  -12.684197 |      c| -3.81 |
|iter:   7| 00:00:41 |  -12.684197c|      c| -4.36 |
|iter:   8| 00:00:41 |  -12.684197c|      c| -5.05c|

Converged in 8 steps
SCF loop duration: 1.382 s (0.173 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          11.729548
  Coulomb:         -12.466756
  Zero:              0.641003
  External:          0.000000
  Xc:              -12.587992
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.684197
  Extrapolated:    -12.684197

dipole moment: (-0.000000, 0.000000, -0.376897)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.519 |     2.000 |
|          1 |       -12.291 |     2.000 |
|          2 |        -8.681 |     2.000 |
|          3 |        -6.415 |     2.000 |
|          4 |         1.054 |     0.000 |
|          5 |         3.214 |     0.000 |
|          6 |        10.810 |     0.000 |
|          7 |        12.642 |     0.000 |
|          8 |        16.998 |     0.000 |
|          9 |        17.047 |     0.000 |
|         10 |        21.522 |     0.000 |
|         11 |        21.784 |     0.000 |


Gap: 7.469 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |        z |
|---------|----------|----------|
| 0.00000 |  0.00000 | -0.12876 |  # O    0
| 0.00000 | -0.27835 |  0.24242 |  # H    1
| 0.00000 |  0.27835 |  0.24242 |  # H    2


Force computation time: 0.043  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.615083 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.531347 | 2.995510 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 2.995131 | 2.995510 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.325 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:42 |  -12.686353 |      c|       |
|iter:   2| 00:00:42 |  -12.686325 |      c| -2.81 |
|iter:   3| 00:00:42 |  -12.686248 |      c| -2.86 |
|iter:   4| 00:00:42 |  -12.686238 |      c| -3.25 |
|iter:   5| 00:00:43 |  -12.686237 |      c| -3.65 |
|iter:   6| 00:00:43 |  -12.686237c|      c| -4.42 |
|iter:   7| 00:00:43 |  -12.686237c|      c| -4.93 |
|iter:   8| 00:00:43 |  -12.686237c|      c| -5.85c|

Converged in 8 steps
SCF loop duration: 1.390 s (0.174 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.114030
  Coulomb:         -12.745013
  Zero:              0.641411
  External:          0.000000
  Xc:              -12.696665
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.686237
  Extrapolated:    -12.686237

dipole moment: (0.000000, -0.000000, -0.376218)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.567 |     2.000 |
|          1 |       -12.337 |     2.000 |
|          2 |        -8.681 |     2.000 |
|          3 |        -6.424 |     2.000 |
|          4 |         1.093 |     0.000 |
|          5 |         3.263 |     0.000 |
|          6 |        10.861 |     0.000 |
|          7 |        12.708 |     0.000 |
|          8 |        17.005 |     0.000 |
|          9 |        17.058 |     0.000 |
|         10 |        21.559 |     0.000 |
|         11 |        21.809 |     0.000 |


Gap: 7.517 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |       z |
|---------|----------|---------|
| 0.00000 |  0.00000 | 0.12461 |  # O    0
| 0.00000 | -0.09595 | 0.10571 |  # H    1
| 0.00000 |  0.09595 | 0.10571 |  # H    2


Force computation time: 0.043  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.618050 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.528639 | 2.998329 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 2.997839 | 2.998329 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.326 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:44 |  -12.687377 |      c|       |
|iter:   2| 00:00:44 |  -12.687373 |      c| -3.15 |
|iter:   3| 00:00:44 |  -12.687358 |      c| -3.20 |
|iter:   4| 00:00:44 |  -12.687355 |      c| -3.53 |
|iter:   5| 00:00:44 |  -12.687355c|      c| -4.00 |
|iter:   6| 00:00:45 |  -12.687355c|      c| -4.74 |
|iter:   7| 00:00:45 |  -12.687355c|      c| -5.49c|

Converged in 7 steps
SCF loop duration: 1.172 s (0.167 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.297909
  Coulomb:         -12.884904
  Zero:              0.644959
  External:          0.000000
  Xc:              -12.745319
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.687355
  Extrapolated:    -12.687355

dipole moment: (-0.000000, 0.000000, -0.376652)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.594 |     2.000 |
|          1 |       -12.345 |     2.000 |
|          2 |        -8.696 |     2.000 |
|          3 |        -6.430 |     2.000 |
|          4 |         1.109 |     0.000 |
|          5 |         3.284 |     0.000 |
|          6 |        10.871 |     0.000 |
|          7 |        12.762 |     0.000 |
|          8 |        17.006 |     0.000 |
|          9 |        17.065 |     0.000 |
|         10 |        21.575 |     0.000 |
|         11 |        21.775 |     0.000 |


Gap: 7.539 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |       z |
|---------|----------|---------|
| 0.00000 |  0.00000 | 0.19650 |  # O    0
| 0.00000 |  0.01246 | 0.04593 |  # H    1
| 0.00000 | -0.01246 | 0.04593 |  # H    2


Force computation time: 0.042  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.625752 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.525244 | 3.003283 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.001234 | 3.003283 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.324 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:45 |  -12.688728 |      c|       |
|iter:   2| 00:00:45 |  -12.688726 |      c| -3.07 |
|iter:   3| 00:00:46 |  -12.688708 |      c| -3.10 |
|iter:   4| 00:00:46 |  -12.688705 |      c| -3.44 |
|iter:   5| 00:00:46 |  -12.688705c|      c| -4.31 |
|iter:   6| 00:00:46 |  -12.688705c|      c| -4.73 |
|iter:   7| 00:00:46 |  -12.688705c|      c| -5.50c|

Converged in 7 steps
SCF loop duration: 1.170 s (0.167 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.401651
  Coulomb:         -12.973958
  Zero:              0.652214
  External:          0.000000
  Xc:              -12.768612
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.688705
  Extrapolated:    -12.688705

dipole moment: (-0.000000, -0.000000, -0.377983)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.614 |     2.000 |
|          1 |       -12.330 |     2.000 |
|          2 |        -8.725 |     2.000 |
|          3 |        -6.435 |     2.000 |
|          4 |         1.115 |     0.000 |
|          5 |         3.293 |     0.000 |
|          6 |        10.856 |     0.000 |
|          7 |        12.827 |     0.000 |
|          8 |        17.004 |     0.000 |
|          9 |        17.071 |     0.000 |
|         10 |        21.582 |     0.000 |
|         11 |        21.689 |     0.000 |


Gap: 7.550 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |       z |
|---------|----------|---------|
| 0.00000 |  0.00000 | 0.20691 |  # O    0
| 0.00000 |  0.10535 | 0.00565 |  # H    1
| 0.00000 | -0.10535 | 0.00565 |  # H    2


Force computation time: 0.042  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.637492 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.522459 | 3.009973 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.004019 | 3.009973 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.323 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:47 |  -12.689820 |      c|       |
|iter:   2| 00:00:47 |  -12.689812 |      c| -2.94 |
|iter:   3| 00:00:47 |  -12.689781 |      c| -2.97 |
|iter:   4| 00:00:47 |  -12.689773 |      c| -3.23 |
|iter:   5| 00:00:48 |  -12.689772 |      c| -3.77 |
|iter:   6| 00:00:48 |  -12.689772c|      c| -4.81 |
|iter:   7| 00:00:48 |  -12.689772c|      c| -5.34c|

Converged in 7 steps
SCF loop duration: 1.187 s (0.170 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.345905
  Coulomb:         -12.949589
  Zero:              0.659722
  External:          0.000000
  Xc:              -12.745809
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.689772
  Extrapolated:    -12.689772

dipole moment: (0.000000, -0.000000, -0.379914)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.617 |     2.000 |
|          1 |       -12.289 |     2.000 |
|          2 |        -8.760 |     2.000 |
|          3 |        -6.438 |     2.000 |
|          4 |         1.102 |     0.000 |
|          5 |         3.280 |     0.000 |
|          6 |        10.815 |     0.000 |
|          7 |        12.873 |     0.000 |
|          8 |        16.999 |     0.000 |
|          9 |        17.074 |     0.000 |
|         10 |        21.572 |     0.000 |
|         11 |        21.574 |     0.000 |


Gap: 7.540 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|        x |        y |       z |
|----------|----------|---------|
|  0.00000 |  0.00000 | 0.06948 |  # O    0
| -0.00000 |  0.12953 | 0.00975 |  # H    1
|  0.00000 | -0.12953 | 0.00975 |  # H    2


Force computation time: 0.044  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.639563 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.523448 | 3.011452 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.003030 | 3.011452 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.330 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:48 |  -12.690117 |      c|       |
|iter:   2| 00:00:48 |  -12.690115 |      c| -3.43 |
|iter:   3| 00:00:49 |  -12.690109 |      c| -3.48 |
|iter:   4| 00:00:49 |  -12.690108c|      c| -3.88 |
|iter:   5| 00:00:49 |  -12.690107c|      c| -4.27 |
|iter:   6| 00:00:49 |  -12.690107c|      c| -5.04c|

Converged in 6 steps
SCF loop duration: 0.976 s (0.163 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.245395
  Coulomb:         -12.877604
  Zero:              0.660805
  External:          0.000000
  Xc:              -12.718704
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.690107
  Extrapolated:    -12.690107

dipole moment: (-0.000000, -0.000000, -0.379947)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.604 |     2.000 |
|          1 |       -12.280 |     2.000 |
|          2 |        -8.758 |     2.000 |
|          3 |        -6.436 |     2.000 |
|          4 |         1.093 |     0.000 |
|          5 |         3.267 |     0.000 |
|          6 |        10.804 |     0.000 |
|          7 |        12.851 |     0.000 |
|          8 |        16.997 |     0.000 |
|          9 |        17.071 |     0.000 |
|         10 |        21.565 |     0.000 |
|         11 |        21.574 |     0.000 |


Gap: 7.529 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |       z |
|---------|----------|---------|
| 0.00000 |  0.00000 | 0.00166 |  # O    0
| 0.00000 |  0.07787 | 0.02933 |  # H    1
| 0.00000 | -0.07787 | 0.02933 |  # H    2


Force computation time: 0.042  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.640850 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.525819 | 3.013702 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.000659 | 3.013702 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.323 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:50 |  -12.690414 |      c|       |
|iter:   2| 00:00:50 |  -12.690412 |      c| -3.26 |
|iter:   3| 00:00:50 |  -12.690402 |      c| -3.30 |
|iter:   4| 00:00:50 |  -12.690400 |      c| -3.60 |
|iter:   5| 00:00:50 |  -12.690399c|      c| -4.15 |
|iter:   6| 00:00:51 |  -12.690399c|      c| -4.82 |
|iter:   7| 00:00:51 |  -12.690399c|      c| -5.76c|

Converged in 7 steps
SCF loop duration: 1.172 s (0.167 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.127922
  Coulomb:         -12.789970
  Zero:              0.660940
  External:          0.000000
  Xc:              -12.689291
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.690399
  Extrapolated:    -12.690399

dipole moment: (0.000000, -0.000000, -0.379298)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.586 |     2.000 |
|          1 |       -12.282 |     2.000 |
|          2 |        -8.742 |     2.000 |
|          3 |        -6.431 |     2.000 |
|          4 |         1.084 |     0.000 |
|          5 |         3.254 |     0.000 |
|          6 |        10.804 |     0.000 |
|          7 |        12.805 |     0.000 |
|          8 |        16.997 |     0.000 |
|          9 |        17.064 |     0.000 |
|         10 |        21.555 |     0.000 |
|         11 |        21.617 |     0.000 |


Gap: 7.515 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|        x |        y |        z |
|----------|----------|----------|
|  0.00000 |  0.00000 | -0.04970 |  # O    0
| -0.00000 | -0.00404 |  0.03631 |  # H    1
|  0.00000 |  0.00404 |  0.03631 |  # H    2


Force computation time: 0.043  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.640881 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.526385 | 3.014713 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 3.000093 | 3.014713 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.322 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:51 |  -12.690448 |      c|       |
|iter:   2| 00:00:51 |  -12.690448 |      c| -3.65 |
|iter:   3| 00:00:52 |  -12.690447c|      c| -3.68 |
|iter:   4| 00:00:52 |  -12.690447c|      c| -3.95 |
|iter:   5| 00:00:52 |  -12.690447c|      c| -4.51 |
|iter:   6| 00:00:52 |  -12.690447c|      c| -5.52c|

Converged in 6 steps
SCF loop duration: 0.973 s (0.162 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.136712
  Coulomb:         -12.794824
  Zero:              0.661055
  External:          0.000000
  Xc:              -12.693390
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.690447
  Extrapolated:    -12.690447

dipole moment: (-0.000000, -0.000000, -0.378913)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.585 |     2.000 |
|          1 |       -12.290 |     2.000 |
|          2 |        -8.736 |     2.000 |
|          3 |        -6.431 |     2.000 |
|          4 |         1.086 |     0.000 |
|          5 |         3.257 |     0.000 |
|          6 |        10.812 |     0.000 |
|          7 |        12.795 |     0.000 |
|          8 |        16.998 |     0.000 |
|          9 |        17.064 |     0.000 |
|         10 |        21.556 |     0.000 |
|         11 |        21.640 |     0.000 |


Gap: 7.517 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|        x |        y |        z |
|----------|----------|----------|
|  0.00000 |  0.00000 | -0.02955 |  # O    0
|  0.00000 | -0.01071 |  0.01996 |  # H    1
| -0.00000 |  0.01071 |  0.01996 |  # H    2


Force computation time: 0.042  # s
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.640963 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 3.000000 | 4.526511 | 3.015547 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 3.000000 | 2.999967 | 3.015547 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|       no | 6.000000 | 0.000000 | 0.000000 | 6.000000 | 90.000000 |
|       no | 0.000000 | 7.526478 | 0.000000 | 7.526478 | 90.000000 |
|       no | 0.000000 | 0.000000 | 6.596309 | 6.596309 | 90.000000 |


Initialization done in: 0.324 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-06 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-05 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-08 eV^2 / valence electron
maximum number of iterations: 200

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:00:53 |  -12.690462 |      c|       |
|iter:   2| 00:00:53 |  -12.690462 |      c| -3.74 |
|iter:   3| 00:00:53 |  -12.690462c|      c| -3.79 |
|iter:   4| 00:00:53 |  -12.690461c|      c| -4.21 |
|iter:   5| 00:00:53 |  -12.690461c|      c| -4.59 |
|iter:   6| 00:00:54 |  -12.690461c|      c| -5.79c|

Converged in 6 steps
SCF loop duration: 0.973 s (0.162 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.164917
  Coulomb:         -12.814391
  Zero:              0.661264
  External:          0.000000
  Xc:              -12.702252
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.690461
  Extrapolated:    -12.690461

dipole moment: (-0.000000, 0.000000, -0.378664)  # |e|*Ang


Fermi level: -5.102
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -24.588 |     2.000 |
|          1 |       -12.297 |     2.000 |
|          2 |        -8.732 |     2.000 |
|          3 |        -6.431 |     2.000 |
|          4 |         1.089 |     0.000 |
|          5 |         3.261 |     0.000 |
|          6 |        10.819 |     0.000 |
|          7 |        12.794 |     0.000 |
|          8 |        16.999 |     0.000 |
|          9 |        17.064 |     0.000 |
|         10 |        21.559 |     0.000 |
|         11 |        21.653 |     0.000 |


Gap: 7.520 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])
No difference between direct/indirect transitions
vacuum-level: 0.000  # V

Forces  # eV/Ang
|       x |        y |        z |
|---------|----------|----------|
| 0.00000 |  0.00000 | -0.00379 |  # O    0
| 0.00000 | -0.00293 |  0.00177 |  # H    1
| 0.00000 |  0.00293 |  0.00177 |  # H    2


Force computation time: 0.043  # s
# Writing to state.gpw (mode='all')


timing:  # [seconds]
  Total:  17.624  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:    1.802  # ━━━━━━
  SCF:    12.298  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Forces:  0.429  # ━╸
  Move:    2.940  # ━━━━━━━━━╸
