
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  26.7.0
 |___|_|             

User:   root@login01
Date:   Wed Oct 28 00:09:05 2026
Arch:   x86_64
Pid:    838610
CWD:    /public/.ys-full-function-20261027/wave24-gpaw/response-tddft-v2
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

Reading from ground.gpw
Read dipole, energy, free_energy, magmom, magmoms, non_collinear_magmom, non_collinear_magmoms
Reading input parameters:
  basis: {default: dzp}
  convergence: {bands: occupied,
                density: 1e-05,
                eigenstates: 1e-08,
                energy: 1e-06}
  h: 0.25
  mode: {name: lcao}
  nbands: 12
  occupations: {fixmagmom: False,
                name: fermi-dirac,
                width: 0.01}
  symmetry: {do_not_symmetrize_the_density: None,
             point_group: False,
             symmorphic: True,
             time_reversal: True,
             tolerance: 1e-07}
  xc: {name: PBE}

Initialize ...

species:
  O:
    name:    Oxygen
    id:      32ecd46bf208036f09c70b0ec9a88b78
    Z:       8.0
    valence: 6
    core:    2
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/O.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.21  # [Å]
      lmax: 2
    cutoffs:
      filter: 1.17  # [Å]
      core: 0.83  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   2s |  2.000 |     -23.961 |    0.688 |
    |   2p |  4.000 |      -9.029 |    0.598 |
    |    s |        |       3.251 |    0.688 |
    |    p |        |      18.182 |    0.598 |
    |    d |        |       0.000 |    0.619 |
  
    LCAO basis set for O:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/O.dzp.basis.gz
      Number of radial functions: 5
      Number of spherical harmonics: 13
        l=0, rc=4.3438 Bohr: 2s-sz confined orbital
        l=1, rc=5.3906 Bohr: 2p-sz confined orbital
        l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
        l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
        l=2, rc=5.3906 Bohr: d-type Gaussian polarization
      Number of RI-basis functions 0

  H:
    name:    Hydrogen
    id:      d65de229564ff8ea4db303e23b6d1ecf
    Z:       1.0
    valence: 1
    core:    0
    charge:  0.0  # [|e|]
    file:    /public/software/gpaw/datasets/26.8.0/H.PBE.gz
    compensation charges:
      type: gauss
      rc: 0.15  # [Å]
      lmax: 2
    cutoffs:
      filter: 0.85  # [Å]
      core: 0.53  # [Å]
    projectors
    | kind |    occ | energy [eV] | rcut [Å] |
    |------|--------|-------------|----------|
    |   1s |  1.000 |      -6.494 |    0.476 |
    |    s |        |      20.717 |    0.476 |
    |    p |        |       0.000 |    0.476 |
  
    LCAO basis set for H:
      Name: dzp
      File: /public/software/gpaw/datasets/26.8.0/H.dzp.basis.gz
      Number of radial functions: 3
      Number of spherical harmonics: 5
        l=0, rc=6.4219 Bohr: 1s-sz confined orbital
        l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
        l=1, rc=6.4219 Bohr: p-type Gaussian polarization
      Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-paired calculation

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 scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Occupation numbers: Fermi-Dirac:
  width: 0.0100  # eV
 

Eigensolver
   LCAO using direct dense diagonalizer 

Densities:
  Coarse grid: 24*32*28 grid
  Fine grid: 48*64*56 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: msr1
  Linear mixing parameter: 0.05
  old densities: 10
  Width of damping distribution: 1.1
  Damping of long wavelength oscillations: 1  # (no daming) 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 48*64*56 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [np.int64(0), np.int64(2), np.int64(1)]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.12 MiB
  Calculator: 11.63 MiB
    Density: 7.68 MiB
      Arrays: 4.02 MiB
      Localized functions: 0.72 MiB
      Mixer: 2.94 MiB
    Hamiltonian: 2.68 MiB
      Arrays: 2.63 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 1.26 MiB
      C [qnM]: 0.00 MiB
      S, T [2 x qmm]: 0.02 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 1.24 MiB
      Eigensolver: 0.00 MiB

Total number of cores used: 1

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 12
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

      .--------------.  
     /|              |  
    / |              |  
   /  |              |  
  /   |              |  
 *    |              |  
 |    |    OH        |  
 |    |   H          |  
 |    .--------------.  
 |   /              /   
 |  /              /    
 | /              /     
 |/              /      
 *--------------*       

Atomic positions and initial magnetic moments

Positions:
   0 O      3.000000    3.763239    3.640963    ( 0.0000,  0.0000,  0.0000)
   1 H      3.000000    4.526511    3.015547    ( 0.0000,  0.0000,  0.0000)
   2 H      3.000000    2.999967    3.015547    ( 0.0000,  0.0000,  0.0000)

-----------------------------------
Initializing time-propagation TDDFT
-----------------------------------

Propagator:
SICNPropagator

Logging time propagation
------------------------
      iter  realtime    calctime log(norm)
iter:    0  00:09:06        0.00     -14.7
----  Applying absorption kick in length gauge
----  Magnitude: 0.00001000 Hartree/Bohr
----  Direction: 0.0000 0.0000 1.0000
iter:    0  00:09:06        0.00     -15.3
----  About to do 1000 propagation steps
iter:    1  00:09:07        8.00     -15.3
iter:    2  00:09:07       16.00     -14.4
iter:    3  00:09:07       24.00     -14.7
iter:    4  00:09:08       32.00     -14.6
iter:    5  00:09:08       40.00     -14.9
iter:    6  00:09:09       48.00     -14.9
iter:    7  00:09:09       56.00     -15.0
iter:    8  00:09:09       64.00     -15.5
iter:    9  00:09:10       72.00     -15.0
iter:   10  00:09:10       80.00     -14.8
iter:   11  00:09:11       88.00     -14.9
iter:   12  00:09:11       96.00     -15.0
iter:   13  00:09:11      104.00     -14.7
iter:   14  00:09:12      112.00     -15.1
iter:   15  00:09:12      120.00     -14.8
iter:   16  00:09:13      128.00     -15.1
iter:   17  00:09:13      136.00     -15.6
iter:   18  00:09:13      144.00     -15.0
iter:   19  00:09:14      152.00     -15.1
iter:   20  00:09:14      160.00     -14.7
iter:   21  00:09:15      168.00     -14.6
iter:   22  00:09:15      176.00     -15.3
iter:   23  00:09:15      184.00     -14.9
iter:   24  00:09:16      192.00     -15.4
iter:   25  00:09:16      200.00     -15.1
iter:   26  00:09:16      208.00     -15.3
iter:   27  00:09:17      216.00     -14.7
iter:   28  00:09:17      224.00     -14.7
iter:   29  00:09:18      232.00     -14.5
iter:   30  00:09:18      240.00     -15.0
iter:   31  00:09:18      248.00     -15.2
iter:   32  00:09:19      256.00     -15.1
iter:   33  00:09:19      264.00     -14.8
iter:   34  00:09:20      272.00     -14.7
iter:   35  00:09:20      280.00     -14.8
iter:   36  00:09:20      288.00     -14.5
iter:   37  00:09:21      296.00     -15.4
iter:   38  00:09:21      304.00     -15.0
iter:   39  00:09:22      312.00     -15.6
iter:   40  00:09:22      320.00     -14.5
iter:   41  00:09:22      328.00     -14.7
iter:   42  00:09:23      336.00     -15.3
iter:   43  00:09:23      344.00     -15.5
iter:   44  00:09:23      352.00     -14.7
iter:   45  00:09:24      360.00     -14.8
iter:   46  00:09:24      368.00     -14.8
iter:   47  00:09:25      376.00     -15.3
iter:   48  00:09:25      384.00     -14.9
iter:   49  00:09:25      392.00     -15.0
iter:   50  00:09:26      400.00     -15.1
iter:   51  00:09:26      408.00     -15.3
iter:   52  00:09:27      416.00     -15.0
iter:   53  00:09:27      424.00     -15.8
iter:   54  00:09:27      432.00     -14.9
iter:   55  00:09:28      440.00     -15.0
iter:   56  00:09:28      448.00     -15.0
iter:   57  00:09:29      456.00     -15.1
iter:   58  00:09:29      464.00     -15.5
iter:   59  00:09:29      472.00     -15.6
iter:   60  00:09:30      480.00     -14.8
iter:   61  00:09:30      488.00     -14.7
iter:   62  00:09:31      496.00     -14.5
iter:   63  00:09:31      504.00     -15.6
iter:   64  00:09:31      512.00     -15.0
iter:   65  00:09:32      520.00     -15.7
iter:   66  00:09:32      528.00     -15.3
iter:   67  00:09:32      536.00     -14.9
iter:   68  00:09:33      544.00     -15.6
iter:   69  00:09:33      552.00     -14.9
iter:   70  00:09:34      560.00     -14.8
iter:   71  00:09:34      568.00     -15.0
iter:   72  00:09:34      576.00     -15.4
iter:   73  00:09:35      584.00     -14.8
iter:   74  00:09:35      592.00     -15.4
iter:   75  00:09:36      600.00     -14.7
iter:   76  00:09:36      608.00     -15.2
iter:   77  00:09:36      616.00     -14.5
iter:   78  00:09:37      624.00     -15.3
iter:   79  00:09:37      632.00     -15.8
iter:   80  00:09:37      640.00     -15.1
iter:   81  00:09:38      648.00     -15.1
iter:   82  00:09:38      656.00     -15.3
iter:   83  00:09:39      664.00     -15.8
iter:   84  00:09:39      672.00     -14.9
iter:   85  00:09:39      680.00     -15.8
iter:   86  00:09:40      688.00     -14.9
iter:   87  00:09:40      696.00     -15.0
iter:   88  00:09:41      704.00     -15.5
iter:   89  00:09:41      712.00     -15.4
iter:   90  00:09:41      720.00     -14.9
iter:   91  00:09:42      728.00     -14.8
iter:   92  00:09:42      736.00     -15.1
iter:   93  00:09:42      744.00     -15.1
iter:   94  00:09:43      752.00     -15.1
iter:   95  00:09:43      760.00     -14.5
iter:   96  00:09:44      768.00     -15.5
iter:   97  00:09:44      776.00     -14.6
iter:   98  00:09:44      784.00     -14.7
iter:   99  00:09:45      792.00     -15.3
iter:  100  00:09:45      800.00     -15.0
iter:  101  00:09:46      808.00     -15.3
iter:  102  00:09:46      816.00     -15.0
iter:  103  00:09:46      824.00     -15.4
iter:  104  00:09:47      832.00     -15.6
iter:  105  00:09:47      840.00     -14.7
iter:  106  00:09:47      848.00     -14.8
iter:  107  00:09:48      856.00     -15.4
iter:  108  00:09:48      864.00     -15.5
iter:  109  00:09:49      872.00     -14.7
iter:  110  00:09:49      880.00     -14.7
iter:  111  00:09:49      888.00     -15.0
iter:  112  00:09:50      896.00     -15.1
iter:  113  00:09:50      904.00     -15.2
iter:  114  00:09:51      912.00     -14.6
iter:  115  00:09:51      920.00     -14.8
iter:  116  00:09:51      928.00     -15.4
iter:  117  00:09:52      936.00     -14.6
iter:  118  00:09:52      944.00     -15.2
iter:  119  00:09:52      952.00     -15.0
iter:  120  00:09:53      960.00     -14.7
iter:  121  00:09:53      968.00     -15.0
iter:  122  00:09:54      976.00     -15.0
iter:  123  00:09:54      984.00     -14.9
iter:  124  00:09:54      992.00     -14.7
iter:  125  00:09:55     1000.00     -14.7
iter:  126  00:09:55     1008.00     -15.0
iter:  127  00:09:56     1016.00     -15.6
iter:  128  00:09:56     1024.00     -14.7
iter:  129  00:09:56     1032.00     -15.4
iter:  130  00:09:57     1040.00     -14.6
iter:  131  00:09:57     1048.00     -15.0
iter:  132  00:09:57     1056.00     -15.1
iter:  133  00:09:58     1064.00     -15.3
iter:  134  00:09:58     1072.00     -15.0
iter:  135  00:09:59     1080.00     -14.9
iter:  136  00:09:59     1088.00     -15.0
iter:  137  00:09:59     1096.00     -15.0
iter:  138  00:10:00     1104.00     -14.6
iter:  139  00:10:00     1112.00     -15.6
iter:  140  00:10:00     1120.00     -15.2
iter:  141  00:10:01     1128.00     -15.7
iter:  142  00:10:01     1136.00     -14.7
iter:  143  00:10:02     1144.00     -15.2
iter:  144  00:10:02     1152.00     -15.4
iter:  145  00:10:02     1160.00     -15.7
iter:  146  00:10:03     1168.00     -15.1
iter:  147  00:10:03     1176.00     -15.6
iter:  148  00:10:04     1184.00     -15.8
iter:  149  00:10:04     1192.00     -14.6
iter:  150  00:10:04     1200.00     -14.8
iter:  151  00:10:05     1208.00     -15.0
iter:  152  00:10:05     1216.00     -15.0
iter:  153  00:10:05     1224.00     -14.8
iter:  154  00:10:06     1232.00     -14.7
iter:  155  00:10:06     1240.00     -15.3
iter:  156  00:10:07     1248.00     -15.2
iter:  157  00:10:07     1256.00     -15.1
iter:  158  00:10:07     1264.00     -14.6
iter:  159  00:10:08     1272.00     -14.8
iter:  160  00:10:08     1280.00     -15.4
iter:  161  00:10:09     1288.00     -15.0
iter:  162  00:10:09     1296.00     -15.5
iter:  163  00:10:09     1304.00     -14.9
iter:  164  00:10:10     1312.00     -15.3
iter:  165  00:10:10     1320.00     -16.0
iter:  166  00:10:10     1328.00     -15.7
iter:  167  00:10:11     1336.00     -14.6
iter:  168  00:10:11     1344.00     -15.2
iter:  169  00:10:12     1352.00     -15.2
iter:  170  00:10:12     1360.00     -15.2
iter:  171  00:10:12     1368.00     -15.4
iter:  172  00:10:13     1376.00     -15.1
iter:  173  00:10:13     1384.00     -14.9
iter:  174  00:10:14     1392.00     -15.6
iter:  175  00:10:14     1400.00     -14.9
iter:  176  00:10:14     1408.00     -15.7
iter:  177  00:10:15     1416.00     -15.3
iter:  178  00:10:15     1424.00     -15.0
iter:  179  00:10:15     1432.00     -14.8
iter:  180  00:10:16     1440.00     -15.2
iter:  181  00:10:16     1448.00     -15.1
iter:  182  00:10:17     1456.00     -14.9
iter:  183  00:10:17     1464.00     -15.0
iter:  184  00:10:17     1472.00     -15.5
iter:  185  00:10:18     1480.00     -15.0
iter:  186  00:10:18     1488.00     -15.7
iter:  187  00:10:18     1496.00     -15.0
iter:  188  00:10:19     1504.00     -15.2
iter:  189  00:10:19     1512.00     -15.6
iter:  190  00:10:20     1520.00     -14.9
iter:  191  00:10:20     1528.00     -15.3
iter:  192  00:10:20     1536.00     -14.6
iter:  193  00:10:21     1544.00     -14.6
iter:  194  00:10:21     1552.00     -14.6
iter:  195  00:10:21     1560.00     -14.9
iter:  196  00:10:22     1568.00     -15.6
iter:  197  00:10:22     1576.00     -14.8
iter:  198  00:10:23     1584.00     -14.8
iter:  199  00:10:23     1592.00     -14.8
iter:  200  00:10:23     1600.00     -14.9
iter:  201  00:10:24     1608.00     -15.4
iter:  202  00:10:24     1616.00     -14.6
iter:  203  00:10:25     1624.00     -14.9
iter:  204  00:10:25     1632.00     -15.1
iter:  205  00:10:25     1640.00     -15.2
iter:  206  00:10:26     1648.00     -14.9
iter:  207  00:10:26     1656.00     -15.7
iter:  208  00:10:26     1664.00     -15.2
iter:  209  00:10:27     1672.00     -14.8
iter:  210  00:10:27     1680.00     -14.8
iter:  211  00:10:28     1688.00     -15.6
iter:  212  00:10:28     1696.00     -14.5
iter:  213  00:10:28     1704.00     -14.9
iter:  214  00:10:29     1712.00     -15.3
iter:  215  00:10:29     1720.00     -15.6
iter:  216  00:10:29     1728.00     -15.1
iter:  217  00:10:30     1736.00     -14.7
iter:  218  00:10:30     1744.00     -15.4
iter:  219  00:10:31     1752.00     -14.8
iter:  220  00:10:31     1760.00     -14.9
iter:  221  00:10:31     1768.00     -15.1
iter:  222  00:10:32     1776.00     -14.7
iter:  223  00:10:32     1784.00     -15.1
iter:  224  00:10:32     1792.00     -14.7
iter:  225  00:10:33     1800.00     -14.8
iter:  226  00:10:33     1808.00     -15.6
iter:  227  00:10:34     1816.00     -15.0
iter:  228  00:10:34     1824.00     -15.4
iter:  229  00:10:34     1832.00     -14.8
iter:  230  00:10:35     1840.00     -15.6
iter:  231  00:10:35     1848.00     -14.7
iter:  232  00:10:35     1856.00     -15.2
iter:  233  00:10:36     1864.00     -14.9
iter:  234  00:10:36     1872.00     -14.6
iter:  235  00:10:37     1880.00     -15.2
iter:  236  00:10:37     1888.00     -14.9
iter:  237  00:10:37     1896.00     -15.3
iter:  238  00:10:38     1904.00     -15.6
iter:  239  00:10:38     1912.00     -15.1
iter:  240  00:10:39     1920.00     -15.5
iter:  241  00:10:39     1928.00     -14.9
iter:  242  00:10:39     1936.00     -14.7
iter:  243  00:10:40     1944.00     -15.8
iter:  244  00:10:40     1952.00     -14.9
iter:  245  00:10:40     1960.00     -15.0
iter:  246  00:10:41     1968.00     -15.4
iter:  247  00:10:41     1976.00     -15.1
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iter:  981  00:15:18     7848.00     -14.6
iter:  982  00:15:18     7856.00     -14.8
iter:  983  00:15:19     7864.00     -15.0
iter:  984  00:15:19     7872.00     -15.0
iter:  985  00:15:19     7880.00     -15.2
iter:  986  00:15:20     7888.00     -15.0
iter:  987  00:15:20     7896.00     -14.6
iter:  988  00:15:21     7904.00     -15.0
iter:  989  00:15:21     7912.00     -14.7
iter:  990  00:15:21     7920.00     -14.9
iter:  991  00:15:22     7928.00     -14.9
iter:  992  00:15:22     7936.00     -15.1
iter:  993  00:15:22     7944.00     -15.6
iter:  994  00:15:23     7952.00     -14.7
iter:  995  00:15:23     7960.00     -14.7
iter:  996  00:15:24     7968.00     -14.9
iter:  997  00:15:24     7976.00     -15.5
iter:  998  00:15:24     7984.00     -14.8
iter:  999  00:15:25     7992.00     -14.8
iter: 1000  00:15:25     8000.00     -15.4
Timing:                                incl.     excl.
-------------------------------------------------------------
Basic WFS set positions:               0.001     0.000   0.0% |
 Redistribute:                         0.000     0.000   0.0% |
Basis functions set positions:         0.004     0.004   0.0% |
Initialize TDDFT:                      0.194     0.000   0.0% |
 DipoleMomentWriter update:            0.001     0.001   0.0% |
 Initialize TDDFT Hamiltonian:         0.192     0.000   0.0% |
  Update TDDFT Hamiltonian:            0.192     0.000   0.0% |
   Density:                            0.009     0.000   0.0% |
    Atomic density matrices:           0.001     0.001   0.0% |
    Mix:                               0.002     0.002   0.0% |
    Multipole moments:                 0.000     0.000   0.0% |
    Normalize:                         0.000     0.000   0.0% |
    Pseudo density:                    0.005     0.000   0.0% |
     Calculate density matrix:         0.000     0.000   0.0% |
     Construct density:                0.005     0.005   0.0% |
     Symmetrize density:               0.000     0.000   0.0% |
   Hamiltonian:                        0.183     0.000   0.0% |
    Atomic:                            0.089     0.001   0.0% |
     XC Correction:                    0.088     0.088   0.0% |
    Calculate atomic Hamiltonians:     0.001     0.001   0.0% |
    Communicate:                       0.000     0.000   0.0% |
    Hartree integrate/restrict:        0.001     0.001   0.0% |
    Poisson:                           0.044     0.001   0.0% |
     Communicate from 1D:              0.007     0.007   0.0% |
     Communicate from 2D:              0.007     0.007   0.0% |
     Communicate to 1D:                0.007     0.007   0.0% |
     Communicate to 2D:                0.007     0.007   0.0% |
     FFT 1D:                           0.004     0.004   0.0% |
     FFT 2D:                           0.011     0.011   0.0% |
    XC 3D grid:                        0.048     0.048   0.0% |
    vbar:                              0.000     0.000   0.0% |
   Update projectors:                  0.000     0.000   0.0% |
 TDDFTLogger update:                   0.000     0.000   0.0% |
Kick:                                  0.238     0.041   0.0% |
 DenseAtomicCorrection:                0.000     0.000   0.0% |
 DipoleMomentWriter update:            0.001     0.001   0.0% |
 Distribute overlap matrix:            0.000     0.000   0.0% |
 Linear solve:                         0.001     0.001   0.0% |
 Potential matrix:                     0.007     0.007   0.0% |
 Sum over cells:                       0.000     0.000   0.0% |
 TDDFTLogger update:                   0.000     0.000   0.0% |
 Update TDDFT Hamiltonian:             0.187     0.000   0.0% |
  Density:                             0.009     0.000   0.0% |
   Atomic density matrices:            0.001     0.001   0.0% |
   Mix:                                0.003     0.003   0.0% |
   Multipole moments:                  0.000     0.000   0.0% |
   Normalize:                          0.000     0.000   0.0% |
   Pseudo density:                     0.005     0.000   0.0% |
    Calculate density matrix:          0.000     0.000   0.0% |
    Construct density:                 0.005     0.005   0.0% |
    Symmetrize density:                0.000     0.000   0.0% |
  Hamiltonian:                         0.178     0.000   0.0% |
   Atomic:                             0.086     0.001   0.0% |
    XC Correction:                     0.085     0.085   0.0% |
   Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
   Communicate:                        0.000     0.000   0.0% |
   Hartree integrate/restrict:         0.002     0.002   0.0% |
   Poisson:                            0.042     0.001   0.0% |
    Communicate from 1D:               0.007     0.007   0.0% |
    Communicate from 2D:               0.007     0.007   0.0% |
    Communicate to 1D:                 0.007     0.007   0.0% |
    Communicate to 2D:                 0.007     0.007   0.0% |
    FFT 1D:                            0.003     0.003   0.0% |
    FFT 2D:                            0.010     0.010   0.0% |
   XC 3D grid:                         0.048     0.048   0.0% |
   vbar:                               0.001     0.001   0.0% |
  Update projectors:                   0.000     0.000   0.0% |
LCAO WFS Initialize:                   0.193     0.003   0.0% |
 Hamiltonian:                          0.190     0.000   0.0% |
  Atomic:                              0.091     0.001   0.0% |
   XC Correction:                      0.090     0.090   0.0% |
  Calculate atomic Hamiltonians:       0.001     0.001   0.0% |
  Communicate:                         0.000     0.000   0.0% |
  Hartree integrate/restrict:          0.001     0.001   0.0% |
  Poisson:                             0.041     0.001   0.0% |
   Communicate from 1D:                0.007     0.007   0.0% |
   Communicate from 2D:                0.007     0.007   0.0% |
   Communicate to 1D:                  0.007     0.007   0.0% |
   Communicate to 2D:                  0.007     0.007   0.0% |
   FFT 1D:                             0.004     0.004   0.0% |
   FFT 2D:                             0.010     0.010   0.0% |
  XC 3D grid:                          0.055     0.055   0.0% |
  vbar:                                0.000     0.000   0.0% |
P tci:                                 0.004     0.004   0.0% |
Propagate:                           378.701     0.084   0.0% |
 Calculate H_MM:                      15.134     0.054   0.0% |
  DenseAtomicCorrection:               0.408     0.408   0.1% |
  Distribute overlap matrix:           0.049     0.049   0.0% |
  Potential matrix:                   14.186    14.186   3.7% ||
  Sum over cells:                      0.437     0.437   0.1% |
 DipoleMomentWriter update:            0.777     0.777   0.2% |
 Linear solve:                         0.287     0.287   0.1% |
 TDDFTLogger update:                   0.130     0.130   0.0% |
 Update TDDFT Hamiltonian:           362.289     0.035   0.0% |
  Density:                            16.771     0.039   0.0% |
   Atomic density matrices:            1.327     1.327   0.3% |
   Mix:                                4.486     4.486   1.2% |
   Multipole moments:                  0.385     0.385   0.1% |
   Normalize:                          0.122     0.122   0.0% |
   Pseudo density:                    10.412     0.162   0.0% |
    Calculate density matrix:          0.141     0.141   0.0% |
    Construct density:                10.090    10.090   2.7% ||
    Symmetrize density:                0.019     0.019   0.0% |
  Hamiltonian:                       345.379     0.127   0.0% |
   Atomic:                           168.992     1.597   0.4% |
    XC Correction:                   167.396   167.396  44.1% |-----------------|
   Calculate atomic Hamiltonians:      1.179     1.179   0.3% |
   Communicate:                        0.011     0.011   0.0% |
   Hartree integrate/restrict:         2.371     2.371   0.6% |
   Poisson:                           80.674     1.594   0.4% |
    Communicate from 1D:              13.656    13.656   3.6% ||
    Communicate from 2D:              13.632    13.632   3.6% ||
    Communicate to 1D:                13.928    13.928   3.7% ||
    Communicate to 2D:                13.653    13.653   3.6% ||
    FFT 1D:                            6.491     6.491   1.7% ||
    FFT 2D:                           17.720    17.720   4.7% |-|
   XC 3D grid:                        91.229    91.229  24.0% |---------|
   vbar:                               0.797     0.797   0.2% |
  Update projectors:                   0.103     0.103   0.0% |
Redistribute:                          0.000     0.000   0.0% |
ST tci:                                0.002     0.002   0.0% |
Set symmetry:                          0.001     0.001   0.0% |
TCI: Evaluate splines:                 0.123     0.123   0.0% |
mktci:                                 0.001     0.001   0.0% |
Other:                                 0.535     0.535   0.1% |
-------------------------------------------------------------
Total:                                         379.997 100.0%

Date: Wed Oct 28 00:15:25 2026
