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-----------------------------------------------------------------
    version:       26.9.64
    developed by:  Leandro Seixas Rocha
    website:       https://mandacaru.seixas.dev
    repository:    https://github.com/seixas-research/mandacaru
    documentation: https://mandacaru.readthedocs.io/
-----------------------------------------------------------------

System:
├── architecture: arm64
├── platform:     Darwin
├── user:         leseixas
├── hostname:     safira
├── cwd:          /Users/leseixas/Library/CloudStorage/Dropbox/Repositories/seixas-research/mandacaru/examples/new
└── PID:          9512

Python:
├── version:    3.14.7 | packaged by conda-forge | (main, Sep  2 2026, 21:04:32) [Clang 20.1.8 ]
└── executable: /Users/leseixas/miniconda3/envs/mandacaru/bin/python

Dependencies:
├── ase version:         3.29.0     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/ase]
├── numpy version:       2.5.3      [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/numpy]
├── scipy version:       1.18.1     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/scipy]
├── matplotlib version:  3.11.2     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/matplotlib]
└── qiskit version:      2.5.2      [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/qiskit]

========================================================================
    DFT (LDA)
========================================================================

[SYSTEM]
    step: 1
    units: Angstrom
    n_atoms: 3
    geometry:
        O       3.0000000000     3.7632390000     3.5963090000
        H       3.0000000000     4.5264780000     3.0000000000
        H       3.0000000000     3.0000000000     3.0000000000
    cell_present: True
    cell_vectors:
        a1 = [  6.0000000000   0.0000000000   0.0000000000]
        a2 = [  0.0000000000   7.5264780000   0.0000000000]
        a3 = [  0.0000000000   0.0000000000   6.5963090000]
    cell_lengths: a=6.0000000000 b=7.5264780000 c=6.5963090000
    cell_angles: alpha=90.000000 beta=90.000000 gamma=90.000000
    pbc: a=False b=False c=False (non-periodic)
    initial_magnetic_moments: [0.0, 0.0, 0.0]

[BASIS]
    name: PAW-LCAO
    family: PAW-LCAO (projector augmented wave (Bloechl 1994), frozen core, linearized one-center terms, multipole compensation)
    size: DZP
    zeta_split: tail_norm 0.16, 0.3, 0.6 (norm of the tail, every zeta split from the first)
    projector_basis: raw
    energy_shift: 0.1 eV
    confinement_potential: A exp(-(r_c - r_i)/(r - r_i)) / (r_c - r), A = 12 Ha, r_i = 0.6 r_c
    polarization: gaussian (quasi-Gaussian: r^l [exp(-r^2/r_char^2) - (a - b r^2)], further shells split from it)
    filter: filtered (auto: 1 x Nyquist)
    filter_cutoff: 8.3123 Bohr^-1 (940.08 eV)
    local_potential: range-separated: long range on the grid, short range on atom-centered quadrature (sigma = 0.5291 Bohr)
    dataset_xc: LDA (atomic reference only; the valence interaction is the bare Coulomb operator)
    directory: lda-sr (/Users/leseixas/Library/CloudStorage/Dropbox/Repositories/seixas-research/mandacaru-paw/lda-sr)
    basis_functions: 23
    datasets:
        symbol  Z  Z_ion  l_max  r_cut_Bohr  source
        ----------------------------------------------
        O       8  6      1      1.4499      O.parquet
        H       1  1      0      1.2998      H.parquet
    orbitals:
        symbol  l  zetas  polarization  r_c_Bohr  r_c_Angstrom  eps_free_eV  eps_basis_eV  shift_eV
        -------------------------------------------------------------------------------------------
        O       0  2      0             4.3727    2.3140        -23.610301   -23.510301    0.100000
        O       1  2      1             5.3457    2.8288        -9.222144    -9.122144     0.100000
        H       0  2      1             6.6834    3.5367        -6.356143    -6.256142     0.100000
    polarization_shells:
        symbol  l  based_on_l  r_cut_Bohr  r_char_Bohr  r_c_at_0.3eV_Bohr
        -----------------------------------------------------------------
        O       2  1           5.3457      1.1269       4.5078
        H       1  0           6.6834      1.3967       5.5870
    functions:
        symbol  atoms  functions_per_atom
        ---------------------------------
        O       1      13
        H       2      5

[ELECTRONS]
    grid spacing: 0.2 Angstrom (requested)
    grid points: 31 x 39 x 34 (spacing 0.2000 x 0.2000 x 0.2000 Angstrom)
    kinetic operator: finite difference
    k-points: Gamma (1x1x1 Monkhorst-Pack)
    charge: 0
    spin-polarized: False (multiplicity 1)
    spatial orbitals: 23
    electrons (alpha, beta): (4, 4)
    operator_details: omitted (46 qubits > 20)

[SCF SETUP]
    scf_method: restricted Kohn-Sham (closed shell)
    xc_functional: LDA
    dispersion: NONE
    max_iterations: 200
    convergence_Hartree: 1e-08 (energy change and largest density change)
    acceleration: DIIS; level shift 0.5 Hartree while the energy rises by more than 1e-06 Hartree
    energy_unit: eV

========================================================================
[SCF SUMMARY]
    converged: True
    optimal_energy_eV: -477.8470385521
    homo_energy_eV: -6.823665
    lumo_energy_eV: 0.991214
    homo_lumo_gap_eV: 7.814880
    scf_iterations: 17
    reference_energy_eV: -488.4720398053
    hartree_energy_eV: 590.6119663204
    xc_energy_eV: -94.4275802079
    core_correction_energy_eV: 0.0009908599
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        integration: one-body integrals             0.0079
        integration: two-body integrals (fft)       1.0941
        --------------------------------------------------
        sum of timed stages                         1.1021
    untimed_s: 11.7848
    wall_time_s: 12.8868
    solver_wall_time_s: 12.8676
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 1127.9
    resident_memory_MiB: 1020.2
========================================================================
