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

User:   root@login01
Date:   Wed Oct 28 00:00:36 2026
Arch:   x86_64
Pid:    836201
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/fe-fm
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([3, 3, 3])),
  maxiter=200,
  nbands=24,
  occupations=Occupations(name='fermi-dirac', width=0.05, fixmagmom=False),
  xc=XC(name='PBE')

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

Atoms  # Å, Bohr magnetons
|   | symbol |        x |        y |        z |    initial magnetic moments |
|---|--------|----------|----------|----------|-----------------------------|
| 0 |     Fe | 0.000000 | 0.000000 | 0.000000 | ( 0.0000,  0.0000,  2.0000) |
| 1 |     Fe | 1.435000 | 1.435000 | 1.435000 | ( 0.0000,  0.0000,  2.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |  lengths |    angles |
|----------|----------|----------|----------|----------|-----------|
|      yes | 2.870000 | 0.000000 | 0.000000 | 2.870000 | 90.000000 |
|      yes | 0.000000 | 2.870000 | 0.000000 | 2.870000 | 90.000000 |
|      yes | 0.000000 | 0.000000 | 2.870000 | 2.870000 | 90.000000 |


Number of symmetries: 48
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, 0, 1,  0, 1, 0 |
|  3 |  C4  |  1, 0, 0,  0, 0, 1,  0,-1, 0 |
|  4 |  C4  |  1, 0, 0,  0, 0,-1,  0, 1, 0 |
|  5 |  σ   |  1, 0, 0,  0, 0,-1,  0,-1, 0 |
|  6 |  σ   |  1, 0, 0,  0,-1, 0,  0, 0, 1 |
|  7 |  C2  |  1, 0, 0,  0,-1, 0,  0, 0,-1 |
|  8 |  σ   |  0, 1, 0,  1, 0, 0,  0, 0, 1 |
|  9 |  C2  |  0, 1, 0,  1, 0, 0,  0, 0,-1 |
| 10 |  C3  |  0, 1, 0,  0, 0, 1,  1, 0, 0 |
| 11 |  S6  |  0, 1, 0,  0, 0, 1, -1, 0, 0 |
| 12 |  S6  |  0, 1, 0,  0, 0,-1,  1, 0, 0 |
| 13 |  C3  |  0, 1, 0,  0, 0,-1, -1, 0, 0 |
| 14 |  C4  |  0, 1, 0, -1, 0, 0,  0, 0, 1 |
| 15 |  S4  |  0, 1, 0, -1, 0, 0,  0, 0,-1 |
| 16 |  C3  |  0, 0, 1,  1, 0, 0,  0, 1, 0 |
| 17 |  S6  |  0, 0, 1,  1, 0, 0,  0,-1, 0 |
| 18 |  σ   |  0, 0, 1,  0, 1, 0,  1, 0, 0 |
| 19 |  C4  |  0, 0, 1,  0, 1, 0, -1, 0, 0 |
| 20 |  C2  |  0, 0, 1,  0,-1, 0,  1, 0, 0 |
| 21 |  S4  |  0, 0, 1,  0,-1, 0, -1, 0, 0 |
| 22 |  S6  |  0, 0, 1, -1, 0, 0,  0, 1, 0 |
| 23 |  C3  |  0, 0, 1, -1, 0, 0,  0,-1, 0 |
| 24 |  S6  |  0, 0,-1,  1, 0, 0,  0, 1, 0 |
| 25 |  C3  |  0, 0,-1,  1, 0, 0,  0,-1, 0 |
| 26 |  C4  |  0, 0,-1,  0, 1, 0,  1, 0, 0 |
| 27 |  σ   |  0, 0,-1,  0, 1, 0, -1, 0, 0 |
| 28 |  S4  |  0, 0,-1,  0,-1, 0,  1, 0, 0 |
| 29 |  C2  |  0, 0,-1,  0,-1, 0, -1, 0, 0 |
| 30 |  C3  |  0, 0,-1, -1, 0, 0,  0, 1, 0 |
| 31 |  S6  |  0, 0,-1, -1, 0, 0,  0,-1, 0 |
| 32 |  C4  |  0,-1, 0,  1, 0, 0,  0, 0, 1 |
| 33 |  S4  |  0,-1, 0,  1, 0, 0,  0, 0,-1 |
| 34 |  S6  |  0,-1, 0,  0, 0, 1,  1, 0, 0 |
| 35 |  C3  |  0,-1, 0,  0, 0, 1, -1, 0, 0 |
| 36 |  C3  |  0,-1, 0,  0, 0,-1,  1, 0, 0 |
| 37 |  S6  |  0,-1, 0,  0, 0,-1, -1, 0, 0 |
| 38 |  σ   |  0,-1, 0, -1, 0, 0,  0, 0, 1 |
| 39 |  C2  |  0,-1, 0, -1, 0, 0,  0, 0,-1 |
| 40 |  σ   | -1, 0, 0,  0, 1, 0,  0, 0, 1 |
| 41 |  C2  | -1, 0, 0,  0, 1, 0,  0, 0,-1 |
| 42 |  C2  | -1, 0, 0,  0, 0, 1,  0, 1, 0 |
| 43 |  S4  | -1, 0, 0,  0, 0, 1,  0,-1, 0 |
| 44 |  S4  | -1, 0, 0,  0, 0,-1,  0, 1, 0 |
| 45 |  C2  | -1, 0, 0,  0, 0,-1,  0,-1, 0 |
| 46 |  C2  | -1, 0, 0,  0,-1, 0,  0, 0, 1 |
| 47 |  i   | -1, 0, 0,  0,-1, 0,  0, 0,-1 |

BZ-sampling:
  Number of BZ points: 27
  Number of IBZ points: 4

  Monkhorst-Pack size: [3, 3, 3]
  Monkhorst-Pack shift: [0, 0, 0]

K-points  # in reciprocal-cell coordinates
|   |                                coordinates |     weight |
|---|--------------------------------------------|------------|
| 0 | (  0.00000000,   0.00000000,   0.00000000) | 0.03703704 |
| 1 | (  0.33333333,   0.00000000,   0.00000000) | 0.22222222 |
| 2 | (  0.33333333,   0.33333333,   0.00000000) | 0.44444444 |
| 3 | (  0.33333333,   0.33333333,   0.33333333) | 0.29629630 |

Plane wave coefficients: 220
Cutoff: 250.0 eV

Spin-components: 2 (collinear spins)
Bands:           24
Projectors:      12
Spin-degeneracy: 1
Datatype:        complex128

Memory:
  Storage: CPU
  Wave functions: 623_616 bytes (623_616 per core)
  Projectors: 220_864 bytes (220_864 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 16.0
  Components: 2
  Grid points: [12 12 12]
  Charge: 0.0  # |e|

Potential:
  Grid points: [12 12 12]

species:
  Fe:
    name:    Iron
    id:      37abbd8d6c3c35915a9b583b742da910
    Z:       26.0
    valence: 8
    core:    18
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/Fe.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.33  # [Å]
      lmax: 2
    cutoffs:
      filter: 2.06  # [Å]
      core: 2.67  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   4s |  2.000 |      -5.291 |    1.164 |
    |   4p |  0.000 |      -1.326 |    1.058 |
    |   3d |  6.000 |      -7.505 |    1.058 |
    |    s |        |      21.920 |    1.164 |
    |    p |        |      25.885 |    1.058 |
    |    d |        |      19.706 |    1.058 |
  
    Using partial waves for Fe as LCAO basis

Reference energy: -69238.909200  # 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: 0.0500  # eV
  

poisson solver:
  ecut: 2000.0  # eV

xc functional:
  name: PBE with 2 nearest neighbor stencil

Initialization done in: 2.502 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 |  magmom |
|---------|----------|-------------|-------|-------|---------|
|iter:   1| 00:00:39 |  -17.371226 | -0.15 |       |  +4.0070|
|iter:   2| 00:00:39 |  -17.356329 | -2.37 | -0.98 |  +4.0208|
|iter:   3| 00:00:40 |  -17.525593 | -2.61 | -1.02 |  +4.2134|
|iter:   4| 00:00:40 |  -17.624790 | -3.05 | -1.38 |  +4.3831|
|iter:   5| 00:00:41 |  -17.870286 | -3.30 | -1.53 |  +4.4055|
|iter:   6| 00:00:41 |  -17.612410 | -3.42 | -0.90 |  +4.4403|
|iter:   7| 00:00:42 |  -17.613565 | -5.20 | -2.36 |  +4.4409|
|iter:   8| 00:00:42 |  -17.614384 | -4.51 | -2.60 |  +4.4378|
|iter:   9| 00:00:43 |  -17.614389 | -7.54 | -3.65 |  +4.4386|
|iter:  10| 00:00:43 |  -17.614392c| -7.36 | -4.01 |  +4.4392|
|iter:  11| 00:00:44 |  -17.614392c| -8.40c| -4.93 |  +4.4392|
|iter:  12| 00:00:44 |  -17.614392c| -9.00c| -5.18c|  +4.4392|

Converged in 12 steps
SCF loop duration: 5.840 s (0.487 s/step)
Energy contributions relative to reference atoms: (reference = -69238.909200)

Energy contributions:
  Kinetic:           7.687465
  Coulomb:          -6.820787
  Zero:              0.849963
  External:          0.000000
  Xc:              -19.327361
  Entropy:          -0.007344
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -17.618064
  Extrapolated:    -17.614392

dipole moment: (-7.048018, -7.048018, -7.048018)  # |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 4.439234)

Local magnetic moments
|        x |        y |        z |
|----------|----------|----------|
| 0.000000 | 0.000000 | 2.248220 |  # Fe   0
| 0.000000 | 0.000000 | 2.248243 |  # Fe   1



Fermi level: 9.659
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-1] |      eig [eV] | occ [0-1] |
|------------|---------------|-----------|---------------|-----------|
|          0 |         1.238 |     1.000 |         1.394 |     1.000 |
|          1 |         4.901 |     1.000 |         6.777 |     1.000 |
|          2 |         4.901 |     1.000 |         6.777 |     1.000 |
|          3 |         7.406 |     1.000 |         9.317 |     0.999 |
|          4 |         7.406 |     1.000 |         9.317 |     0.999 |
|          5 |         7.406 |     1.000 |         9.317 |     0.999 |
|          6 |         8.467 |     1.000 |        11.287 |     0.000 |
|          7 |         8.467 |     1.000 |        11.287 |     0.000 |
|          8 |         9.650 |     0.545 |        11.844 |     0.000 |
|          9 |         9.650 |     0.545 |        11.844 |     0.000 |
|         10 |         9.650 |     0.545 |        11.844 |     0.000 |
|         11 |        19.112 |     0.000 |        19.373 |     0.000 |
|         12 |        19.112 |     0.000 |        19.373 |     0.000 |
|         13 |        19.112 |     0.000 |        19.373 |     0.000 |
|         14 |        24.769 |     0.000 |        25.877 |     0.000 |
|         15 |        24.769 |     0.000 |        25.877 |     0.000 |
|        ... |               |           |               |           |
|         23 |        38.828 |     0.000 |        39.058 |     0.000 |


No gap
No difference between direct/indirect transitions

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


Force computation time: 0.020  # s
# Writing to state.gpw (mode='all')


timing:  # [seconds]
  Total:  8.430  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:   2.502  # ━━━━━━━━━━━━━━━━━
  SCF:    5.840  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Forces: 0.020  # 

Max RSS: 139.395  # MiB
