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User:   root@login01
Date:   Wed Oct 28 00:00:27 2026
Arch:   x86_64
Pid:    835841
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/si-fd-0.24
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=FD(),
  convergence={'energy': 1e-06, 'density': 1e-05, 'eigenstates': 1e-08},
  h=0.24,
  kpts=MonkhorstPack(size=array([2, 2, 2])),
  maxiter=200,
  nbands=12,
  occupations=Occupations(name='fermi-dirac', width=0.01, fixmagmom=False),
  xc=XC(name='PBE')

Diagonalizing LCAO Hamiltonian
Converting LCAO to fd mode
                    
                    
                    
                    
           Si       
                    
       Si           
                    
                    
                    
                    

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |     Si | 0.000000 | 0.000000 | 0.000000 | ( 0.0000,  0.0000,  0.0000) |
| 1 |     Si | 1.357500 | 1.357500 | 1.357500 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|      yes | 0.000000 | 2.715000 | 2.715000 | 3.839590 | 60.000000 |
|      yes | 2.715000 | 0.000000 | 2.715000 | 3.839590 | 60.000000 |
|      yes | 2.715000 | 2.715000 | 0.000000 | 3.839590 | 60.000000 |


Number of symmetries: 24
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, 0, 1,  0, 1, 0 |
|  2 |  σ   |  1, 0,-1,  0, 1,-1,  0, 0,-1 |
|  3 |  C3  |  1, 0,-1,  0, 0,-1,  0, 1,-1 |
|  4 |  C3  |  1,-1, 0,  0,-1, 1,  0,-1, 0 |
|  5 |  σ   |  1,-1, 0,  0,-1, 0,  0,-1, 1 |
|  6 |  σ   |  0, 1, 0,  1, 0, 0,  0, 0, 1 |
|  7 |  C3  |  0, 1, 0,  0, 0, 1,  1, 0, 0 |
|  8 |  C2  |  0, 1,-1,  1, 0,-1,  0, 0,-1 |
|  9 |  S4  |  0, 1,-1,  0, 0,-1,  1, 0,-1 |
| 10 |  C3  |  0, 0, 1,  1, 0, 0,  0, 1, 0 |
| 11 |  σ   |  0, 0, 1,  0, 1, 0,  1, 0, 0 |
| 12 |  S4  |  0, 0,-1,  1, 0,-1,  0, 1,-1 |
| 13 |  C3  |  0, 0,-1,  0, 1,-1,  1, 0,-1 |
| 14 |  S4  |  0,-1, 1,  1,-1, 0,  0,-1, 0 |
| 15 |  C2  |  0,-1, 1,  0,-1, 0,  1,-1, 0 |
| 16 |  C3  |  0,-1, 0,  1,-1, 0,  0,-1, 1 |
| 17 |  S4  |  0,-1, 0,  0,-1, 1,  1,-1, 0 |
| 18 |  S4  | -1, 1, 0, -1, 0, 1, -1, 0, 0 |
| 19 |  C3  | -1, 1, 0, -1, 0, 0, -1, 0, 1 |
| 20 |  C3  | -1, 0, 1, -1, 1, 0, -1, 0, 0 |
| 21 |  S4  | -1, 0, 1, -1, 0, 0, -1, 1, 0 |
| 22 |  σ   | -1, 0, 0, -1, 1, 0, -1, 0, 1 |
| 23 |  C2  | -1, 0, 0, -1, 0, 1, -1, 1, 0 |

BZ-sampling:
  Number of BZ points: 8
  Number of IBZ points: 2

  Your k-points are not as symmetric as your crystal!

  Monkhorst-Pack size: [2, 2, 2]
  Monkhorst-Pack shift: [0, 0, 0]

K-points  # in reciprocal-cell coordinates
|   |                                coordinates |     weight |
|---|--------------------------------------------|------------|
| 0 | (  0.25000000,   0.25000000,  -0.25000000) | 0.75000000 |
| 1 | (  0.25000000,   0.25000000,   0.25000000) | 0.25000000 |

Uniform wave function grid shape: (np.int64(12), np.int64(12), np.int64(12))
Spin-components: 1 (collinear spins)
Bands:           12
Projectors:      10
Spin-degeneracy: 2
Datatype:        complex128

Memory:
  Storage: CPU
  Wave functions: 663_552 bytes (663_552 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 8.0
  Components: 1
  Grid points: [12 12 12]
  Charge: 0.0  # |e|

Potential:
  Grid points: [12 12 12]

species:
  Si:
    name:    Silicon
    id:      ee77bee481871cc2cb65ac61239ccafa
    Z:       14.0
    valence: 4
    core:    10
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/Si.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.33  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.86  # [Å]
      core: 2.06  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   3s |  2.000 |     -10.812 |    1.058 |
    |   3p |  2.000 |      -4.081 |    1.058 |
    |    s |        |      16.399 |    1.058 |
    |    p |        |      23.130 |    1.058 |
    |    d |        |       0.000 |    1.058 |
  
    Using partial waves for Si as LCAO basis

Reference energy: -15772.688500  # 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
  

FastPoissonSolver using
    Stencil: 12*3+1=37 point O(h^6) finite-difference Laplacian
    FFT axes: [np.int64(0), np.int64(1), np.int64(2)]
    FST axes: []

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

Initialization done in: 0.690 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| 00:00:28 |  -10.646300 | +0.46 |       |
|iter:   2| 00:00:28 |  -10.671530 | -0.90 | -0.80 |
|iter:   3| 00:00:28 |  -10.568979 | -1.58 | -0.82 |
|iter:   4| 00:00:28 |  -10.573700 | -2.54 | -1.57 |
|iter:   5| 00:00:29 |  -10.574999 | -3.57 | -2.09 |
|iter:   6| 00:00:29 |  -10.575003 | -4.80 | -3.23 |
|iter:   7| 00:00:29 |  -10.575003c| -5.85 | -3.62 |
|iter:   8| 00:00:29 |  -10.575003c| -6.85 | -4.25 |
|iter:   9| 00:00:29 |  -10.575004c| -7.90 | -4.88 |
|iter:  10| 00:00:30 |  -10.575004c| -8.38c| -5.69c|

Converged in 10 steps
SCF loop duration: 1.856 s (0.186 s/step)
Energy contributions relative to reference atoms: (reference = -15772.688500)

Energy contributions:
  Kinetic:          15.750230
  Coulomb:         -13.575680
  Zero:              0.047105
  External:          0.000000
  Xc:              -12.796659
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -10.575004
  Extrapolated:    -10.575004

dipole moment: (-14.790769, -14.790769, -14.790769)  # |e|*Ang


Fermi level: 6.123
Eigenvalues  # (at kpt = [0.250, 0.250, -0.250])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |        -3.900 |     2.000 |
|          1 |        -1.039 |     2.000 |
|          2 |         1.803 |     2.000 |
|          3 |         3.136 |     2.000 |
|          4 |         6.853 |     0.000 |
|          5 |         9.786 |     0.000 |
|          6 |        11.092 |     0.000 |
|          7 |        11.251 |     0.000 |
|          8 |        15.559 |     0.000 |
|          9 |        15.877 |     0.000 |
|         10 |        18.077 |     0.000 |
|         11 |        18.407 |     0.000 |


Gap: 2.267 eV
Transition (v -> c):
  (s=0, k=1, n=3, [0.25, 0.25, 0.25]) -> (s=0, k=0, n=4, [0.25, 0.25, -0.25])
Direct/indirect transitions are different
Direct gap: 2.787 eV
Transition at: (s=0, k=1, n=3, [0.25, 0.25, 0.25])

Forces  # eV/Ang
|        x |        y |        z |
|----------|----------|----------|
| -0.00000 | -0.00000 | -0.00000 |  # Si   0
| -0.00000 |  0.00000 | -0.00000 |  # Si   1


Force computation time: 0.037  # s
# Writing to state.gpw (mode='all')


timing:  # [seconds]
  Total:  2.647  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:   0.690  # ━━━━━━━━━━━━━━━
  SCF:    1.856  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╸
  Forces: 0.038  # ━

Max RSS: 137.359  # MiB
