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

User:   root@login01
Date:   Wed Oct 28 00:09:01 2026
Arch:   x86_64
Pid:    838610
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/response-tddft-v2
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,
  nbands=12,
  occupations=Occupations(name='fermi-dirac', width=0.01, fixmagmom=False),
  symmetry=Symmetry(point_group=False),
  xc=XC(name='PBE')
      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 3.000000 | 3.763239 | 3.640963 | ( 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 |


Number of symmetries: 1
Symmetry operations  # r_c * U_cc + t_c -> r_c
|   | kind |            matrix            |
|---|------|------------------------------|
| 0 |  E   |  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 0x70fa50955d50>
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 | 3.640963 | ( 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 |


Number of symmetries: 1
Symmetry operations  # r_c * U_cc + t_c -> r_c
|   | kind |            matrix            |
|---|------|------------------------------|
| 0 |  E   |  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 0x70fa4cf08b50>
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: 1.830 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: 333

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:09:03 |  -13.810916 |      c|       |
|iter:   2| 00:09:04 |  -13.559984 |      c| -0.76 |
|iter:   3| 00:09:04 |  -12.716265 |      c| -0.80 |
|iter:   4| 00:09:04 |  -12.695420 |      c| -1.30 |
|iter:   5| 00:09:04 |  -12.690465 |      c| -1.70 |
|iter:   6| 00:09:04 |  -12.690460 |      c| -3.12 |
|iter:   7| 00:09:05 |  -12.690461c|      c| -3.59 |
|iter:   8| 00:09:05 |  -12.690461c|      c| -4.35 |
|iter:   9| 00:09:05 |  -12.690461c|      c| -5.27c|

Converged in 9 steps
SCF loop duration: 1.850 s (0.206 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:          12.164549
  Coulomb:         -12.814147
  Zero:              0.661365
  External:          0.000000
  Xc:              -12.702229
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -12.690461
  Extrapolated:    -12.690461

dipole moment: (-0.000000, -0.000000, -0.378665)  # |e|*Ang


Fermi level: -5.097
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
# Writing to ground.gpw (mode='all')


timing:  # [seconds]
  Total: 383.690  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:    1.830  # ╸
  SCF:     1.850  # ╸

Max RSS: 192.613  # MiB
