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

User:   root@login01
Date:   Wed Oct 28 00:33:58 2026
Arch:   x86_64
Pid:    841100
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/response-phonons-three
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=300.0),
  convergence={'energy': 1e-07, 'density': 1e-06, 'eigenstates': 1e-09},
  kpts=MonkhorstPack(size=array([1, 1, 1])),
  nbands=120,
  occupations=Occupations(name='fermi-dirac', width=0.01, fixmagmom=False),
  symmetry=Symmetry(point_group=False),
  xc=XC(name='PBE')

Diagonalizing LCAO Hamiltonian
Converting LCAO to pw mode
                                                      
                                                      
                                                      
                                                      
                                             Si       
                                    Si                
                                         Si           
                            Si        Si              
                                Si                    
                              Si           Si         
                     Si Si     Si SSi                 
                          Si           Si             
                       Si Si        Si                
                 Si        Si  Si                     
               Si           Si           Si           
                   SSiSi      SiSSi                   
           Si           Si           Si               
                     Si  Si        Si                 
                Si        Si Si                       
             Si           Si                          
                 SSi Si     Si Si                     
         Si           Si                              
                    Si                                
              Si        Si                            
           Si                                         
                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) |
|  2 |     Si |  2.715000 |  2.715000 |  0.000000 | ( 0.0000,  0.0000,  0.0000) |
|  3 |     Si |  4.072500 |  4.072500 |  1.357500 | ( 0.0000,  0.0000,  0.0000) |
|  4 |     Si |  5.430000 |  5.430000 |  0.000000 | ( 0.0000,  0.0000,  0.0000) |
|  5 |     Si |  6.787500 |  6.787500 |  1.357500 | ( 0.0000,  0.0000,  0.0000) |
|  6 |     Si |  2.715000 |  0.000000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
|  7 |     Si |  4.072500 |  1.357500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
|  8 |     Si |  5.430000 |  2.715000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
|  9 |     Si |  6.787500 |  4.072500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
| 10 |     Si |  8.145000 |  5.430000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
| 11 |     Si |  9.502500 |  6.787500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
| 12 |     Si |  5.430000 |  0.000000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 13 |     Si |  6.787500 |  1.357500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 14 |     Si |  8.145000 |  2.715000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 15 |     Si |  9.502500 |  4.072500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 16 |     Si | 10.860000 |  5.430000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 17 |     Si | 12.217500 |  6.787500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 18 |     Si |  0.000000 |  2.715000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
| 19 |     Si |  1.357500 |  4.072500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
| 20 |     Si |  2.715000 |  5.430000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
| 21 |     Si |  4.072500 |  6.787500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
| 22 |     Si |  5.430000 |  8.145000 |  2.715000 | ( 0.0000,  0.0000,  0.0000) |
| 23 |     Si |  6.787500 |  9.502500 |  4.072500 | ( 0.0000,  0.0000,  0.0000) |
| 24 |     Si |  2.715000 |  2.715000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 25 |     Si |  4.072500 |  4.072500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 26 |     Si |  5.430000 |  5.430000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 27 |     Si |  6.787500 |  6.787500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 28 |     Si |  8.145000 |  8.145000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 29 |     Si |  9.502500 |  9.502500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 30 |     Si |  5.430000 |  2.715000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 31 |     Si |  6.787500 |  4.072500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 32 |     Si |  8.145000 |  5.430000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 33 |     Si |  9.502500 |  6.787500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 34 |     Si | 10.860000 |  8.145000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 35 |     Si | 12.217500 |  9.502500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 36 |     Si |  0.000000 |  5.430000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 37 |     Si |  1.357500 |  6.787500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 38 |     Si |  2.715000 |  8.145000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 39 |     Si |  4.072500 |  9.502500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 40 |     Si |  5.430000 | 10.860000 |  5.430000 | ( 0.0000,  0.0000,  0.0000) |
| 41 |     Si |  6.787500 | 12.217500 |  6.787500 | ( 0.0000,  0.0000,  0.0000) |
| 42 |     Si |  2.715000 |  5.430000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 43 |     Si |  4.072500 |  6.787500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 44 |     Si |  5.430000 |  8.145000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 45 |     Si |  6.787500 |  9.502500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 46 |     Si |  8.145000 | 10.860000 |  8.145000 | ( 0.0000,  0.0000,  0.0000) |
| 47 |     Si |  9.502500 | 12.217500 |  9.502500 | ( 0.0000,  0.0000,  0.0000) |
| 48 |     Si |  5.430000 |  5.430000 | 10.860000 | ( 0.0000,  0.0000,  0.0000) |
| 49 |     Si |  6.787500 |  6.787500 | 12.217500 | ( 0.0000,  0.0000,  0.0000) |
| 50 |     Si |  8.145000 |  8.145000 | 10.860000 | ( 0.0000,  0.0000,  0.0000) |
| 51 |     Si |  9.502500 |  9.502500 | 12.217500 | ( 0.0000,  0.0000,  0.0000) |
| 52 |     Si | 10.860000 | 10.860000 | 10.860000 | ( 0.0000,  0.0000,  0.0000) |
| 53 |     Si | 12.217500 | 12.217500 | 12.217500 | ( 0.0000,  0.0000,  0.0000) |


Unit cell  # Å
| periodic |        x |        y |        z |   lengths |    angles |
|----------|----------|----------|----------|-----------|-----------|
|      yes | 0.000000 | 8.145000 | 8.145000 | 11.518769 | 60.000000 |
|      yes | 8.145000 | 0.000000 | 8.145000 | 11.518769 | 60.000000 |
|      yes | 8.145000 | 8.145000 | 0.000000 | 11.518769 | 60.000000 |


Number of symmetries: 1
Symmetry operations  # r_c * U_cc + t_c -> r_c
|   | kind |            matrix            |
|---|------|------------------------------|
| 0 |  E   |  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: 6338
Cutoff: 300.0 eV

Spin-components: 1 (collinear spins)
Bands:           120
Projectors:      270
Spin-degeneracy: 2
Datatype:        float64

Memory:
  Storage: CPU
  Wave functions: 12_168_960 bytes (12_168_960 per core)
  Projectors: 6_895_744 bytes (6_895_744 per core)

Parallelization:
  kpt:    1
  domain: 1
  band:   1

Density:
  Valence electrons: 216.0
  Components: 1
  Grid points: [48 48 48]
  Charge: 0.0  # |e|

Potential:
  Grid points: [48 48 48]

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: -425862.589512  # 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: 2400.0  # eV

xc functional:
  name: PBE with 2 nearest neighbor stencil

Initialization done in: 14.794 s

convergence criteria:
- Maximum [total energy] change in last 3 cyles: 1e-07 eV / valence electron
- Maximum integral of absolute [dens]ity change: 1e-06 electrons / valence electron
- Maximum integral of absolute [eigenst]ate change: 1e-09 eV^2 / valence electron
maximum number of iterations: 333

SCF iterations
|iter     |     time |      energy | eigst |  dens |
|---------|----------|-------------|-------|-------|
|iter:   1| 00:34:16 | -278.304951 | -0.05 |       |
|iter:   2| 00:34:24 | -278.039982 | -2.26 | -0.76 |
|iter:   3| 00:34:32 | -274.527958 | -1.89 | -0.78 |
|iter:   4| 00:34:40 | -274.609619 | -2.78 | -1.44 |
|iter:   5| 00:34:48 | -274.637659 | -3.09 | -2.14 |
|iter:   6| 00:34:56 | -274.610640 | -3.46 | -2.30 |
|iter:   7| 00:35:03 | -274.611039 | -4.80 | -3.15 |
|iter:   8| 00:35:11 | -274.610947 | -5.55 | -3.35 |
|iter:   9| 00:35:19 | -274.610977 | -6.55 | -3.69 |
|iter:  10| 00:35:27 | -274.610983 | -7.01 | -4.05 |
|iter:  11| 00:35:35 | -274.610982c| -7.63 | -4.40 |
|iter:  12| 00:35:43 | -274.610982c| -8.50 | -4.93 |
|iter:  13| 00:35:51 | -274.610982c| -9.37c| -5.36 |
|iter:  14| 00:35:57 | -274.610982c| -9.24c| -5.65 |
|iter:  15| 00:36:03 | -274.610982c| -9.76c| -5.96 |
|iter:  16| 00:36:10 | -274.610982c|-10.34c| -6.51c|

Converged in 16 steps
SCF loop duration: 116.458 s (7.279 s/step)
Energy contributions relative to reference atoms: (reference = -425862.589512)

Energy contributions:
  Kinetic:         458.683728
  Coulomb:        -379.102827
  Zero:             -0.809441
  External:          0.000000
  Xc:             -353.382442
  Entropy:          -0.000000
  Spinorbit:         0.000000
  ----------------------------
  Free energy:    -274.610982
  Extrapolated:   -274.610982

dipole moment: (-396.367206, -396.367213, -396.367215)  # |e|*Ang


Fermi level: 5.681
Eigenvalues  # (at kpt = [0.000, 0.000, 0.000])
| band index |      eig [eV] | occ [0-2] |
|------------|---------------|-----------|
|          0 |        -6.566 |     2.000 |
|        ... |               |           |
|        100 |         4.410 |     2.000 |
|        101 |         4.410 |     2.000 |
|        102 |         4.410 |     2.000 |
|        103 |         4.410 |     2.000 |
|        104 |         4.410 |     2.000 |
|        105 |         5.423 |     2.000 |
|        106 |         5.423 |     2.000 |
|        107 |         5.423 |     2.000 |
|        108 |         6.110 |     0.000 |
|        109 |         6.110 |     0.000 |
|        110 |         6.110 |     0.000 |
|        111 |         6.110 |     0.000 |
|        112 |         6.110 |     0.000 |
|        113 |         6.110 |     0.000 |
|        114 |         7.169 |     0.000 |
|        115 |         7.169 |     0.000 |
|        ... |               |           |
|        119 |         7.169 |     0.000 |


Gap: 0.687 eV
Transition (v -> c):
  (s=0, k=0, n=107, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=108, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions

Forces  # eV/Ang
|        x |        y |        z |
|----------|----------|----------|
|  0.00000 |  0.00000 |  0.00000 |  # Si   0
| -0.00000 |  0.00000 |  0.00000 |  # Si   1
| -0.00000 | -0.00000 | -0.00000 |  # Si   2
|  0.00000 |  0.00000 | -0.00000 |  # Si   3
|  0.00000 | -0.00001 |  0.00001 |  # Si   4
| -0.00000 | -0.00000 |  0.00000 |  # Si   5
| -0.00000 |  0.00000 | -0.00001 |  # Si   6
|  0.00000 |  0.00000 |  0.00000 |  # Si   7
|  0.00001 | -0.00000 | -0.00000 |  # Si   8
|  0.00000 | -0.00001 |  0.00000 |  # Si   9
| -0.00000 | -0.00000 | -0.00001 |  # Si  10
| -0.00001 |  0.00000 |  0.00000 |  # Si  11
|  0.00000 |  0.00001 | -0.00000 |  # Si  12
| -0.00000 |  0.00001 |  0.00000 |  # Si  13
| -0.00001 |  0.00000 | -0.00000 |  # Si  14
| -0.00000 | -0.00000 |  0.00001 |  # Si  15
| -0.00001 | -0.00000 |  0.00000 |  # Si  16
| -0.00000 | -0.00000 |  0.00001 |  # Si  17
|  0.00000 |  0.00000 | -0.00000 |  # Si  18
| -0.00000 |  0.00000 | -0.00000 |  # Si  19
| -0.00001 |  0.00001 |  0.00000 |  # Si  20
| -0.00000 |  0.00000 | -0.00001 |  # Si  21
| -0.00000 |  0.00000 |  0.00000 |  # Si  22
|  0.00000 | -0.00000 | -0.00000 |  # Si  23
|  0.00000 |  0.00000 | -0.00000 |  # Si  24
|  0.00000 | -0.00000 | -0.00000 |  # Si  25
|  0.00000 | -0.00000 |  0.00000 |  # Si  26
|  0.00001 | -0.00000 |  0.00000 |  # Si  27
| -0.00000 |  0.00000 | -0.00000 |  # Si  28
|  0.00000 | -0.00001 |  0.00000 |  # Si  29
| -0.00000 |  0.00001 | -0.00001 |  # Si  30
|  0.00001 |  0.00000 | -0.00000 |  # Si  31
| -0.00001 |  0.00000 |  0.00000 |  # Si  32
|  0.00000 |  0.00000 |  0.00001 |  # Si  33
| -0.00000 |  0.00001 |  0.00000 |  # Si  34
| -0.00000 | -0.00001 |  0.00001 |  # Si  35
|  0.00001 | -0.00000 | -0.00000 |  # Si  36
| -0.00001 |  0.00000 |  0.00000 |  # Si  37
| -0.00000 | -0.00000 | -0.00001 |  # Si  38
|  0.00000 |  0.00001 |  0.00000 |  # Si  39
|  0.00000 | -0.00001 | -0.00000 |  # Si  40
| -0.00000 | -0.00000 |  0.00001 |  # Si  41
|  0.00000 | -0.00000 | -0.00000 |  # Si  42
|  0.00001 | -0.00000 |  0.00000 |  # Si  43
|  0.00001 | -0.00000 |  0.00000 |  # Si  44
|  0.00000 |  0.00000 |  0.00000 |  # Si  45
| -0.00000 | -0.00000 |  0.00000 |  # Si  46
| -0.00001 | -0.00000 |  0.00000 |  # Si  47
|  0.00001 |  0.00000 | -0.00001 |  # Si  48
|  0.00001 |  0.00000 | -0.00001 |  # Si  49
| -0.00000 |  0.00000 | -0.00001 |  # Si  50
|  0.00000 | -0.00000 | -0.00000 |  # Si  51
| -0.00000 | -0.00000 | -0.00001 |  # Si  52
| -0.00000 | -0.00001 |  0.00000 |  # Si  53


Force computation time: 3.937  # s

timing:  # [seconds]
  Total:  136.093  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Init:    14.793  # ━━━━━━
  SCF:    116.458  # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━
  Forces:   3.937  # ━╸

Max RSS: 518.203  # MiB
