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

User:   root@login01
Date:   Wed Oct 28 00:00:36 2026
Arch:   x86_64
Pid:    836199
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/water-pw
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=PW(ecut=250.0),
  convergence={'energy': 1e-06, 'density': 1e-05, 'eigenstates': 1e-08},
  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')

Diagonalizing LCAO Hamiltonian
Converting LCAO to pw mode
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |       O           |  
 |    |      H            |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |      O | 4.000000 | 4.000000 | 4.298154 | ( 0.0000,  0.0000,  0.0000) |
| 1 |      H | 4.000000 | 4.763239 | 3.701846 | ( 0.0000,  0.0000,  0.0000) |
| 2 |      H | 4.000000 | 3.236761 | 3.701846 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|      yes | 8.000000 | 0.000000 | 0.000000 | 8.000000 | 90.000000 |
|      yes | 0.000000 | 8.000000 | 0.000000 | 8.000000 | 90.000000 |
|      yes | 0.000000 | 0.000000 | 8.000000 | 8.000000 | 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 |

Plane wave coefficients: 2313
Cutoff: 250.0 eV

Spin-components: 1 (collinear spins)
Bands:           12
Projectors:      11
Spin-degeneracy: 2
Datatype:        float64

Memory:
  Storage: CPU
  Wave functions: 444_096 bytes (444_096 per core)
  Projectors: 740_160 bytes (740_160 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 8.0
  Components: 1
  Grid points: [30 30 30]
  Charge: 0.0  # |e|

Potential:
  Grid points: [30 30 30]

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 |
  
    Using partial waves for O as LCAO basis

  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 |
  
    Using partial waves for H as LCAO basis

Reference energy: -2065.832626  # eV

eigensolver:
  PPCG
  Converge bands: occupied
  niter=2
  
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
  

poisson solver:
  ecut: 2000.0  # eV

xc functional:
  name: PBE with 2 nearest neighbor stencil

Initialization done in: 1.480 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 |   -1.343824 | +0.27 |       |
|iter:   2| 00:00:38 |   -1.308310 | -1.58 | -0.67 |
|iter:   3| 00:00:38 |   -0.884114 | -1.43 | -0.70 |
|iter:   4| 00:00:39 |   -0.756442 | -1.41 | -1.13 |
|iter:   5| 00:00:39 |   -0.745271 | -2.40 | -1.72 |
|iter:   6| 00:00:39 |   -0.746148 | -4.00 | -2.17 |
|iter:   7| 00:00:39 |   -0.746247 | -5.43 | -2.76 |
|iter:   8| 00:00:40 |   -0.746253 | -6.72 | -3.45 |
|iter:   9| 00:00:40 |   -0.746253c| -7.93 | -4.18 |
|iter:  10| 00:00:40 |   -0.746253c| -8.09c| -4.96 |
|iter:  11| 00:00:41 |   -0.746253c| -9.09c| -5.71c|

Converged in 11 steps
SCF loop duration: 2.994 s (0.272 s/step)
Energy contributions relative to reference atoms: (reference = -2065.832626)

Energy contributions:
  Kinetic:         -32.383165
  Coulomb:          39.874013
  Zero:              0.077046
  External:          0.000000
  Xc:               -8.314147
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:      -0.746253
  Extrapolated:     -0.746253

dipole moment: (0.000001, 0.000001, -0.318160)  # |e|*Ang


Fermi level: -5.302
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |       -27.509 |     2.000 |
|          1 |       -12.789 |     2.000 |
|          2 |        -9.386 |     2.000 |
|          3 |        -6.832 |     2.000 |
|          4 |        -1.184 |     0.000 |
|          5 |         0.936 |     0.000 |
|          6 |         1.288 |     0.000 |
|          7 |         1.622 |     0.000 |
|          8 |         1.710 |     0.000 |
|          9 |         1.797 |     0.000 |
|         10 |         1.897 |     0.000 |
|         11 |         2.970 |     0.000 |


Gap: 5.649 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

Forces  # eV/Ang
|       x |        y |        z |
|---------|----------|----------|
| 0.00000 |  0.00000 |  1.68514 |  # O    0
| 0.00000 |  0.66728 | -0.89058 |  # H    1
| 0.00000 | -0.66728 | -0.89058 |  # H    2


Force computation time: 0.086  # s
# Writing to state.gpw (mode='all')


timing:  # [seconds]
  Total:  4.626  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:   1.480  # ━━━━━━━━━━━━━━━━━━╸
  SCF:    2.994  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╸
  Forces: 0.086  # ━

Max RSS: 177.742  # MiB
