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

User:   root@login01
Date:   Wed Oct 28 00:00:36 2026
Arch:   x86_64
Pid:    836200
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/fe-afm
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: 2.510 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 |  -16.600868 | -0.14 |       |  -0.0000|
|iter:   2| 00:00:39 |  -16.563966 | -2.35 | -1.12 |  -0.0000|
|iter:   3| 00:00:40 |  -16.547567 | -2.93 | -1.18 |  -0.0001|
|iter:   4| 00:00:40 |  -16.592593 | -3.49 | -1.58 |  +0.0007|
|iter:   5| 00:00:41 |  -16.659193 | -3.16 | -1.69 |  -0.0120|
|iter:   6| 00:00:41 |  -16.641417 | -3.76 | -1.37 |  +0.0022|
|iter:   7| 00:00:42 |  -16.639802 | -4.88 | -1.78 |  -0.0025|
|iter:   8| 00:00:42 |  -16.642168 | -4.28 | -2.12 |  -0.0030|
|iter:   9| 00:00:43 |  -16.642699 | -5.69 | -2.59 |  -0.0066|
|iter:  10| 00:00:43 |  -16.643018 | -6.45 | -2.95 |  -0.0115|
|iter:  11| 00:00:44 |  -16.643241 | -6.88 | -2.83 |  -0.0207|
|iter:  12| 00:00:45 |  -16.643349 | -7.40 | -2.60 |  -0.0269|
|iter:  13| 00:00:45 |  -16.643408 | -6.30 | -2.49 |  -0.0240|
|iter:  14| 00:00:46 |  -16.654759 | -4.88 | -2.48 |  -0.0212|
|iter:  15| 00:00:46 |  -16.643137 | -5.01 | -1.53 |  -0.0227|
|iter:  16| 00:00:47 |  -16.643297 | -6.68 | -2.81 |  -0.0258|
|iter:  17| 00:00:47 |  -16.643250 | -6.67 | -2.60 |  -0.0266|
|iter:  18| 00:00:48 |  -16.643383 | -6.78 | -2.69 |  -0.0322|
|iter:  19| 00:00:48 |  -16.643092 | -6.82 | -2.46 |  -0.0192|
|iter:  20| 00:00:49 |  -16.643642 | -6.36 | -2.83 |  -0.0406|
|iter:  21| 00:00:49 |  -16.643315 | -6.49 | -2.33 |  -0.0272|
|iter:  22| 00:00:50 |  -16.643381 | -6.73 | -2.63 |  -0.0332|
|iter:  23| 00:00:50 |  -16.643221 | -6.97 | -2.49 |  -0.0223|
|iter:  24| 00:00:51 |  -16.643299 | -7.33 | -2.75 |  -0.0226|
|iter:  25| 00:00:51 |  -16.643209 | -7.43 | -2.62 |  -0.0210|
|iter:  26| 00:00:52 |  -16.643368 | -7.30 | -2.83 |  -0.0267|
|iter:  27| 00:00:52 |  -16.643273 | -7.26 | -2.53 |  -0.0267|
|iter:  28| 00:00:53 |  -16.643111 | -7.04 | -2.73 |  -0.0166|
|iter:  29| 00:00:53 |  -16.643167 | -6.97 | -2.90 |  -0.0094|
|iter:  30| 00:00:54 |  -16.643285 | -6.40 | -3.03 |  -0.0262|
|iter:  31| 00:00:54 |  -16.643415 | -6.87 | -2.74 |  -0.0302|
|iter:  32| 00:00:55 |  -16.643357 | -6.65 | -2.44 |  -0.0293|
|iter:  33| 00:00:55 |  -16.643245 | -6.66 | -2.65 |  -0.0228|
|iter:  34| 00:00:56 |  -16.643173 | -7.12 | -2.72 |  -0.0143|
|iter:  35| 00:00:57 |  -16.643132 | -7.31 | -2.93 |  -0.0075|
|iter:  36| 00:00:57 |  -16.643140 | -7.40 | -3.24 |  -0.0009|
|iter:  37| 00:00:58 |  -16.643139c| -8.61c| -4.02 |  -0.0001|
|iter:  38| 00:00:58 |  -16.643133c| -8.08c| -4.65 |  -0.0000|
|iter:  39| 00:00:58 |  -16.643131c| -8.70c| -5.37c|  -0.0000|

Converged in 39 steps
SCF loop duration: 19.834 s (0.509 s/step)
Energy contributions relative to reference atoms: (reference = -69238.909200)

Energy contributions:
  Kinetic:           0.128797
  Coulomb:          -0.538759
  Zero:              0.854374
  External:          0.000000
  Xc:              -17.062100
  Entropy:          -0.050885
  Spinorbit:         0.000000
  ----------------------------
  Free energy:     -16.668574
  Extrapolated:    -16.643131

dipole moment: (-7.058974, -7.058974, -7.058974)  # |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000010)

Local magnetic moments
|        x |        y |         z |
|----------|----------|-----------|
| 0.000000 | 0.000000 |  1.422140 |  # Fe   0
| 0.000000 | 0.000000 | -1.422149 |  # Fe   1



Fermi level: 9.891
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-1] |      eig [eV] | occ [0-1] |
|------------|---------------|-----------|---------------|-----------|
|          0 |         1.309 |     1.000 |         1.309 |     1.000 |
|          1 |         5.633 |     1.000 |         5.633 |     1.000 |
|          2 |         5.633 |     1.000 |         5.633 |     1.000 |
|          3 |         8.145 |     1.000 |         8.145 |     1.000 |
|          4 |         8.145 |     1.000 |         8.145 |     1.000 |
|          5 |         8.145 |     1.000 |         8.145 |     1.000 |
|          6 |         9.908 |     0.416 |         9.908 |     0.416 |
|          7 |         9.908 |     0.416 |         9.908 |     0.416 |
|          8 |        10.783 |     0.000 |        10.783 |     0.000 |
|          9 |        10.783 |     0.000 |        10.783 |     0.000 |
|         10 |        10.783 |     0.000 |        10.783 |     0.000 |
|         11 |        19.231 |     0.000 |        19.231 |     0.000 |
|         12 |        19.231 |     0.000 |        19.231 |     0.000 |
|         13 |        19.231 |     0.000 |        19.231 |     0.000 |
|        ... |               |           |               |           |
|         23 |        38.936 |     0.000 |        38.936 |     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:  22.430  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:    2.510  # ━━━━━━╸
  SCF:    19.834  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━╸
  Forces:  0.020  # 

Max RSS: 139.152  # MiB
