
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 09:45:45 2023
Arch:   x86_64
Pid:    93990
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-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)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.54 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  371 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:47:50  -154.041942
iter:   2 09:48:30  -144.825807  -1.21  -1.19
iter:   3 09:49:08  -148.708663  -1.51  -1.26
iter:   4 09:49:46  -143.704502  -1.36  -1.25
iter:   5 09:50:26  -131.694347  -0.81  -1.29
iter:   6 09:51:05  -126.290111  -1.37  -1.55
iter:   7 09:51:41  -120.750336  -1.83  -1.74
iter:   8 09:52:16  -118.968678  -1.99  -1.84
iter:   9 09:52:50  -119.070778  -2.20  -1.97
iter:  10 09:53:23  -118.659607  -2.77  -2.07
iter:  11 09:53:53  -118.424039  -3.34  -2.12
iter:  12 09:54:23  -118.191029  -2.74  -2.17
iter:  13 09:54:53  -118.164879c -3.01  -2.35
iter:  14 09:55:25  -117.998458c -3.06  -2.36
iter:  15 09:55:56  -117.980396c -3.75  -2.58
iter:  16 09:56:26  -118.060466c -3.69  -2.66
iter:  17 09:56:56  -117.958391c -3.96  -2.57
iter:  18 09:57:29  -117.951036c -4.24  -2.79
iter:  19 09:58:02  -117.949999c -4.34  -2.89
iter:  20 09:58:35  -117.949519c -4.41  -3.00
iter:  21 09:59:09  -117.947025c -4.97  -3.11
iter:  22 09:59:43  -117.947805c -5.28  -3.30
iter:  23 10:00:17  -117.947126c -4.97  -3.39
iter:  24 10:00:51  -117.946223c -5.70  -3.47
iter:  25 10:01:26  -117.945981c -5.91  -3.78
iter:  26 10:02:00  -117.945796c -6.11  -3.89
iter:  27 10:02:34  -117.945770c -6.59  -4.06c
iter:  28 10:03:08  -117.945662c -6.62  -4.17c
iter:  29 10:03:43  -117.945740c -6.92  -4.25c
iter:  30 10:04:18  -117.945724c -7.00  -4.32c
iter:  31 10:04:52  -117.945776c -7.10  -4.25c
iter:  32 10:05:26  -117.945783c -7.63c -4.46c

Converged after 32 iterations.

Dipole moment: (-5.219192, 0.038964, 0.071774) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.505293
Potential:      +23.303568
External:        +0.000000
XC:             +59.174713
Entropy (-ST):   -2.230251
Local:           -2.803646
--------------------------
Free energy:   -119.060908
Extrapolated:  -117.945783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34796    1.46619
  0   304     -0.32704    1.38044
  0   305     -0.30321    1.27425
  0   306     -0.27519    1.14038

  1   303     -0.26956    1.11271
  1   304     -0.24521    0.99141
  1   305     -0.20498    0.79332
  1   306     -0.19236    0.73376


Fermi level: -0.24692

No gap

Forces in eV/Ang:
  0 Pd    0.08606   -0.09153    0.18427
  1 Pd    0.08313   -0.07791    0.19962
  2 Pd    0.28740   -0.28962    0.19005
  3 Pd    0.00547   -0.01069   -0.04625
  4 Pd   -0.00380    0.00286   -0.00952
  5 Pd   -0.00405   -0.14569   -0.11393
  6 Pd   -0.15319   -0.29669   -0.11839
  7 Pd    0.00038    0.12391    0.02875
  8 Pd   -0.04706    0.17979   -0.16200
  9 Pd   -0.00219   -0.41843    0.13862
 10 Au    0.29123    0.11759   -0.48627
 11 Pd    0.08201    0.08595    0.19907
 12 Pd    0.13269    0.29290    0.07481
 13 Pd    0.15803    0.00193   -0.00215
 14 Pd   -0.01794    0.00329   -0.00915
 15 Pd   -0.00734    0.11485   -0.22692
 16 Pd   -0.12958    0.30203   -0.37176
 17 Au    0.00493   -0.21958   -0.65384
 18 Au   -0.49934   -0.27213    0.61793
 19 Au   -0.00168    0.78321    0.60802
 20 Au    0.00970   -0.12677   -0.19906
 21 Pd   -0.08149   -0.08736    0.18706
 22 Au   -0.11802   -0.30053   -0.51609
 23 Pd   -0.29176   -0.13208    0.07198
 24 Pd   -0.00549   -0.14960    0.07873
 25 Pd    0.00520    0.00892   -0.05163
 26 Pd    0.00601   -0.13140    0.13321
 27 Pd    0.15130   -0.29292   -0.11660
 28 Pd   -0.00022    0.14662   -0.07206
 29 Pd    0.04785    0.17884   -0.16420
 30 Pd    0.00338   -0.21996   -0.18320
 31 Pd   -0.20023    0.08356    0.07090
 32 Pd   -0.08404    0.20151    0.05640
 33 Pd   -0.13384    0.13027   -0.04536
 34 Au   -0.21172    0.21176    0.26078
 35 Pd    0.02131    0.00428   -0.02581
 36 Pd    0.00611    0.11650    0.09069
 37 Pd    0.12608    0.29662   -0.36760
 38 Pd   -0.00497   -0.14216   -0.16901
 39 Au    0.49896   -0.27139    0.62415
 40 Au    0.00179    0.29027    0.32326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd | Pd PdPd   Pd Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    AuPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.996816   -0.009153   10.018427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001970    1.997657   10.019962    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016949    1.976485   12.024452    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994204   -0.001069   12.000822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987830    0.000286   14.009943    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993252    1.990878   13.999503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972891    1.975778   16.004504    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993696    0.012391   16.019217    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983504    0.017979   18.005590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993438    1.963605   18.035653    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.017332    4.022655    9.951373    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001858    6.024938   10.019907    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001479    6.045632   12.012929    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009460    4.011088   12.005232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986416    4.011224   14.009980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992924    6.027828   13.988204    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975251    6.046546   15.979167    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994150    3.988937   15.950959    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.938276    3.983682   18.083583    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993489    6.094664   18.082593    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994627    3.998218   20.007332    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990955   -0.008736   10.018706    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.970960    1.975395    9.948391    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.969929    1.992239   12.012645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982213   -0.014960   12.013321    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999625    0.000892   14.005732    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983363    1.992308   14.024217    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014235    1.976156   16.004683    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982739    0.014662   16.009137    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003890    0.017884   18.005371    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983099    1.983451   18.003470    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979082    4.019251   10.007090    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974358    6.036494   10.005640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985720    6.029370   12.000912    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.961590    4.032071   12.031525    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001236    4.011323   14.008314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983373    6.027993   14.019964    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011712    6.046005   15.979583    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982265    3.996679   15.999442    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.049000    3.983757   18.084205    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982941    6.045370   18.054116    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:06:33  -127.040542  -1.29
iter:   2 10:07:22  -149.998622  -1.29  -1.75
iter:   3 10:08:00  -119.717302  -1.86  -1.49
iter:   4 10:08:36  -119.707189  -2.31  -2.16
iter:   5 10:09:11  -118.854065  -2.92  -2.10
iter:   6 10:09:48  -118.474016  -2.93  -2.25
iter:   7 10:10:25  -118.332643  -3.50  -2.44
iter:   8 10:11:01  -118.276469c -3.33  -2.61
iter:   9 10:11:38  -118.260239c -3.86  -2.81
iter:  10 10:12:14  -118.255979c -4.44  -2.95
iter:  11 10:12:50  -118.252554c -4.56  -3.03
iter:  12 10:13:25  -118.252081c -4.59  -3.14
iter:  13 10:14:01  -118.252807c -4.88  -3.28
iter:  14 10:14:37  -118.252961c -5.31  -3.39
iter:  15 10:15:13  -118.251669c -5.26  -3.36
iter:  16 10:15:48  -118.250406c -5.18  -3.53
iter:  17 10:16:23  -118.250389c -5.40  -3.68
iter:  18 10:16:59  -118.250204c -5.86  -3.70
iter:  19 10:17:34  -118.250008c -6.42  -3.80
iter:  20 10:18:08  -118.250101c -6.60  -3.86
iter:  21 10:18:44  -118.249755c -6.28  -3.86
iter:  22 10:19:21  -118.249727c -6.52  -3.94
iter:  23 10:19:56  -118.249759c -6.74  -4.07c
iter:  24 10:20:33  -118.249835c -6.76  -4.14c
iter:  25 10:21:10  -118.249887c -7.08  -4.24c
iter:  26 10:21:46  -118.249845c -7.10  -4.29c
iter:  27 10:22:21  -118.249910c -7.17  -4.28c
iter:  28 10:22:58  -118.249826c -7.23  -4.31c
iter:  29 10:23:34  -118.249806c -7.46c -4.41c

Converged after 29 iterations.

Dipole moment: (-5.390335, -1.324135, 0.065980) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -208.301821
Potential:      +33.420477
External:        +0.000000
XC:             +60.626202
Entropy (-ST):   -2.228687
Local:           -2.880321
--------------------------
Free energy:   -119.364150
Extrapolated:  -118.249806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36130    1.47066
  0   304     -0.34879    1.42058
  0   305     -0.31735    1.28321
  0   306     -0.28429    1.12523

  1   303     -0.28344    1.12102
  1   304     -0.25369    0.97289
  1   305     -0.21506    0.78323
  1   306     -0.20172    0.72066


Fermi level: -0.25911

No gap

Forces in eV/Ang:
  0 Pd    0.03909   -0.02833    0.06637
  1 Pd    0.02461   -0.04846    0.07135
  2 Pd   -0.09491    0.06306   -0.06918
  3 Pd    0.03086   -0.02323    0.02461
  4 Pd    0.01982    0.01327   -0.03519
  5 Pd    0.01038   -0.14415   -0.06014
  6 Pd    0.03496    0.01900   -0.01295
  7 Pd    0.00540    0.00488   -0.04328
  8 Pd   -0.08745    0.11637   -0.05402
  9 Pd   -0.00129   -0.04945   -0.02613
 10 Au   -0.00911   -0.00359   -0.07535
 11 Pd    0.03959    0.06218    0.06504
 12 Pd    0.00285   -0.04377   -0.00538
 13 Pd   -0.04701    0.01318    0.01019
 14 Pd   -0.06228   -0.01161   -0.12793
 15 Pd    0.01009    0.08459   -0.08645
 16 Pd    0.06256   -0.05257    0.08748
 17 Au    0.00540    0.09590    0.35322
 18 Au   -0.05609   -0.02718    0.09699
 19 Au   -0.00109    0.02514    0.13206
 20 Au    0.00750   -0.07473   -0.21582
 21 Pd   -0.04829   -0.04044    0.06354
 22 Au    0.00281   -0.01257   -0.08515
 23 Pd    0.07176   -0.03616   -0.00248
 24 Pd   -0.02733    0.05689    0.01566
 25 Pd   -0.02118    0.01468   -0.09678
 26 Pd   -0.00554   -0.04086   -0.12555
 27 Pd   -0.03509    0.01919   -0.01711
 28 Pd   -0.00591   -0.04243   -0.03959
 29 Pd    0.08777    0.11623   -0.05548
 30 Pd    0.00097   -0.20417   -0.06873
 31 Pd   -0.03255    0.00525    0.06440
 32 Pd   -0.00727    0.04931    0.06822
 33 Pd   -0.03492    0.06696    0.04770
 34 Au    0.11378   -0.11651   -0.18368
 35 Pd    0.02964   -0.01217   -0.01930
 36 Pd   -0.00463    0.06663    0.00039
 37 Pd   -0.06528   -0.05292    0.08086
 38 Pd   -0.00534    0.05540    0.07490
 39 Au    0.05963   -0.02731    0.10113
 40 Au    0.00078    0.14573    0.07155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      Au Pd     |  
 |    |Pd Pd     Pd Pd    |  
 | Pd | Pd PdPd   Pd Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    AuPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.001833   -0.013117   10.027374    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005454    1.991762   10.029599    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010364    1.979749   12.019433    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997460   -0.003594   12.002848    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989839    0.001691   14.006193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994280    1.974313   13.991993    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974783    1.974401   16.001829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994259    0.014293   16.015061    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973920    0.032053   17.998172    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993280    1.953769   18.034510    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.019672    4.023609    9.938090    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006881    6.032344   10.028884    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003270    6.044402   12.013215    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006375    4.012474   12.006263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979766    4.010059   13.996634    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993885    6.037879   13.976696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980267    6.044508   15.984032    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994765    3.996390   15.980155    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.926841    3.977801   18.100589    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993357    6.106095   18.103117    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995513    3.989054   19.982746    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985038   -0.013907   10.027392    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969920    1.970706    9.933759    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.974069    1.987007   12.013200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979322   -0.010757   12.015829    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997491    0.002512   13.995132    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982857    1.986597   14.012721    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012307    1.974840   16.001597    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982125    0.011922   16.004226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013515    0.031932   17.997777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983238    1.959836   17.994290    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.973455    4.020736   10.014556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972659    6.043870   10.013338    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980597    6.037770   12.005339    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.970983    4.022396   12.015450    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004545    4.010111   14.006025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982963    6.036203   14.021026    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006375    6.043870   15.983810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981656    4.000812   16.005291    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.060798    3.977870   18.101710    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983041    6.063728   18.065167    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:24:28  -119.187320  -2.33
iter:   2 10:25:04  -126.641947  -2.07  -2.26
iter:   3 10:25:41  -118.692505  -2.60  -1.80
iter:   4 10:26:16  -118.327687  -3.11  -2.46
iter:   5 10:26:52  -118.309889  -4.12  -2.91
iter:   6 10:27:28  -118.307320c -4.31  -3.11
iter:   7 10:28:05  -118.302978c -4.49  -3.16
iter:   8 10:28:39  -118.301573c -4.85  -3.32
iter:   9 10:29:16  -118.300452c -5.34  -3.44
iter:  10 10:29:52  -118.301001c -5.63  -3.59
iter:  11 10:30:28  -118.299876c -5.45  -3.58
iter:  12 10:31:03  -118.299883c -5.89  -3.81
iter:  13 10:31:39  -118.299924c -5.99  -3.88
iter:  14 10:32:15  -118.299776c -6.43  -4.04c
iter:  15 10:32:51  -118.299820c -6.34  -4.07c
iter:  16 10:33:27  -118.299659c -6.56  -4.20c
iter:  17 10:34:03  -118.299741c -6.91  -4.29c
iter:  18 10:34:39  -118.299682c -7.24  -4.35c
iter:  19 10:35:20  -118.299654c -7.15  -4.51c
iter:  20 10:36:06  -118.299679c -7.72c -4.69c

Converged after 20 iterations.

Dipole moment: (-5.277194, -2.359471, 0.062385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -208.629586
Potential:      +33.608498
External:        +0.000000
XC:             +60.665076
Entropy (-ST):   -2.223646
Local:           -2.831843
--------------------------
Free energy:   -119.411501
Extrapolated:  -118.299679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36245    1.46931
  0   304     -0.35281    1.43085
  0   305     -0.31859    1.28202
  0   306     -0.28673    1.12981

  1   303     -0.28651    1.12876
  1   304     -0.25199    0.95687
  1   305     -0.21868    0.79333
  1   306     -0.20604    0.73370


Fermi level: -0.26062

No gap

Forces in eV/Ang:
  0 Pd    0.01506   -0.00754    0.03972
  1 Pd    0.00463   -0.02021    0.04842
  2 Pd   -0.03977    0.02763   -0.08223
  3 Pd   -0.03228    0.02377    0.00439
  4 Pd   -0.00937   -0.00624   -0.01736
  5 Pd   -0.01140    0.06400    0.02821
  6 Pd    0.02598    0.09071   -0.05529
  7 Pd    0.00697   -0.05043    0.00014
  8 Pd   -0.01208    0.03792   -0.02633
  9 Pd   -0.00053   -0.03410   -0.03930
 10 Au    0.01118    0.00260   -0.05258
 11 Pd    0.00673    0.01365    0.02053
 12 Pd   -0.03725   -0.04482   -0.01596
 13 Pd   -0.03058   -0.02039    0.01726
 14 Pd    0.03775   -0.00367    0.02704
 15 Pd   -0.00954   -0.04923    0.05203
 16 Pd    0.04755   -0.05732    0.06869
 17 Au   -0.02048    0.04298    0.10632
 18 Au   -0.10616   -0.01297    0.01622
 19 Au   -0.00056    0.07225    0.05605
 20 Au    0.00511   -0.06827   -0.08038
 21 Pd   -0.00897   -0.00729    0.00860
 22 Au   -0.00340   -0.02330   -0.06642
 23 Pd    0.05701    0.03118   -0.03026
 24 Pd    0.01544    0.03134   -0.02866
 25 Pd    0.01399   -0.00805    0.00829
 26 Pd   -0.00176    0.01360   -0.02773
 27 Pd   -0.02512    0.07275   -0.04846
 28 Pd   -0.00790   -0.05243   -0.09890
 29 Pd    0.01175    0.03820   -0.02872
 30 Pd    0.00024   -0.07080   -0.04778
 31 Pd   -0.01540    0.00349    0.05469
 32 Pd   -0.00557    0.02794    0.05108
 33 Pd    0.06179   -0.05408    0.04425
 34 Au    0.01253   -0.01850   -0.10830
 35 Pd   -0.01188   -0.00220    0.00653
 36 Pd   -0.00438   -0.02373   -0.02265
 37 Pd   -0.04704   -0.03879    0.07387
 38 Pd    0.00624    0.03409    0.05805
 39 Au    0.11213   -0.01347    0.02188
 40 Au    0.00017    0.05908    0.03127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      Au Pd     |  
 |    |Pd Pd     Pd Pd    |  
 | Pd | Pd PdPd   Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    AuPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.006832   -0.016547   10.038368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008186    1.985639   10.042285    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002999    1.983779   12.005944    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994181   -0.001273   12.004177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989343    0.001423   14.001847    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993034    1.975463   13.992136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978679    1.985647   15.991744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995555    0.008337   16.013338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967487    0.045099   17.989988    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993118    1.941935   18.028897    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.023982    4.025069    9.921566    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010623    6.038225   10.037120    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999271    6.038765   12.011379    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001275    4.010088   12.009288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982240    4.008999   13.994502    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992866    6.035780   13.977939    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988926    6.036693   15.994453    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992028    4.004996   16.005764    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.903124    3.971709   18.114125    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993204    6.126307   18.124129    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996730    3.974028   19.958477    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980557   -0.017830   10.033656    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.968299    1.963470    9.914397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982855    1.988534   12.009345    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980265   -0.004986   12.013142    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998623    0.002105   13.991238    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982396    1.985296   14.004065    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008511    1.983465   15.992351    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980668    0.003670   15.986889    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019923    0.045003   17.989145    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983355    1.937322   17.981997    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967508    4.022387   10.026483    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970598    6.052488   10.024758    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986714    6.034277   12.013695    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.975992    4.016371   11.993414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004407    4.009253   14.005810    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982157    6.037061   14.018637    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997625    6.038735   15.994732    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982278    4.006999   16.015678    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.085566    3.971705   18.116349    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983122    6.082477   18.076620    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:37:18  -118.597365  -2.45
iter:   2 10:38:05  -122.270739  -2.47  -2.47
iter:   3 10:38:51  -118.438898  -2.94  -1.95
iter:   4 10:39:40  -118.336765  -3.63  -2.72
iter:   5 10:40:27  -118.336055c -4.35  -3.16
iter:   6 10:41:15  -118.333446c -4.63  -3.18
iter:   7 10:42:01  -118.333660c -4.85  -3.36
iter:   8 10:42:50  -118.332003c -5.10  -3.48
iter:   9 10:43:37  -118.332472c -5.55  -3.67
iter:  10 10:44:25  -118.331278c -5.52  -3.65
iter:  11 10:45:11  -118.331182c -5.86  -3.83
iter:  12 10:45:59  -118.331434c -5.96  -3.95
iter:  13 10:46:43  -118.331216c -6.33  -4.05c
iter:  14 10:47:27  -118.331253c -6.65  -4.21c
iter:  15 10:48:10  -118.331216c -6.76  -4.35c
iter:  16 10:48:55  -118.331297c -7.07  -4.39c
iter:  17 10:49:38  -118.331228c -7.17  -4.40c
iter:  18 10:50:23  -118.331207c -7.45c -4.55c

Converged after 18 iterations.

Dipole moment: (-4.957434, -2.876036, 0.055843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -208.858031
Potential:      +33.739664
External:        +0.000000
XC:             +60.715732
Entropy (-ST):   -2.217466
Local:           -2.819839
--------------------------
Free energy:   -119.439940
Extrapolated:  -118.331207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36855    1.47607
  0   304     -0.35789    1.43380
  0   305     -0.32265    1.28064
  0   306     -0.29213    1.13495

  1   303     -0.29096    1.12921
  1   304     -0.25315    0.94097
  1   305     -0.22330    0.79459
  1   306     -0.21444    0.75259


Fermi level: -0.26497

No gap

Forces in eV/Ang:
  0 Pd   -0.00322   -0.00270   -0.01482
  1 Pd   -0.00196    0.01031   -0.00344
  2 Pd   -0.00878    0.02283   -0.01431
  3 Pd    0.00042   -0.00247    0.06453
  4 Pd    0.00565   -0.01273    0.00096
  5 Pd   -0.00742    0.07468    0.01889
  6 Pd   -0.00535    0.02753   -0.02882
  7 Pd   -0.00919   -0.01489   -0.02175
  8 Pd    0.02294   -0.00707   -0.02755
  9 Pd    0.00040    0.01600   -0.04659
 10 Au    0.02040    0.00597   -0.03336
 11 Pd   -0.00427   -0.02326    0.01378
 12 Pd   -0.00885   -0.03583    0.00979
 13 Pd   -0.01956   -0.00645    0.00455
 14 Pd   -0.00170    0.01029    0.03541
 15 Pd   -0.00758   -0.04868    0.04186
 16 Pd   -0.01219   -0.00920    0.03585
 17 Au    0.01107    0.00829    0.03711
 18 Au   -0.04935   -0.00473    0.00444
 19 Au    0.00052    0.02116    0.03660
 20 Au    0.00207   -0.04532   -0.02238
 21 Pd    0.00624    0.00081   -0.00133
 22 Au   -0.00226   -0.01545   -0.05532
 23 Pd    0.00899    0.01689    0.00461
 24 Pd    0.01101    0.01163   -0.01196
 25 Pd   -0.01674   -0.01179    0.02125
 26 Pd    0.01276    0.06304    0.01588
 27 Pd   -0.00432    0.04466   -0.02684
 28 Pd    0.01159   -0.01604   -0.05855
 29 Pd   -0.02401   -0.00738   -0.01589
 30 Pd    0.00181    0.00404   -0.04180
 31 Pd   -0.01576    0.00377   -0.00277
 32 Pd   -0.00123    0.00888   -0.01152
 33 Pd    0.01266   -0.03304    0.03406
 34 Au    0.01284   -0.00343    0.02466
 35 Pd    0.00153    0.00989    0.01466
 36 Pd    0.01344   -0.08195   -0.01145
 37 Pd    0.00365   -0.02470    0.04036
 38 Pd   -0.00183    0.01840   -0.01667
 39 Au    0.05259   -0.00570   -0.00515
 40 Au    0.00125    0.03284    0.00328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    | Pd Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd   Pd Au Pd     |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd PdPd   Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.008731   -0.018667   10.041013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009368    1.984280   10.047116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998676    1.988550   11.999566    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994091   -0.001566   12.014022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990432   -0.000148   14.000098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991882    1.982776   13.993217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979225    1.991938   15.984507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994703    0.005188   16.008982    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967081    0.050421   17.982401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993100    1.938938   18.020733    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.028590    4.026541    9.909662    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012055    6.038014   10.043118    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997451    6.032176   12.012394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996662    4.008863   12.010909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.981232    4.009943   13.996180    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991735    6.030527   13.981651    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990371    6.033149   16.002970    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993029    4.009780   16.023218    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.887522    3.968136   18.122032    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993211    6.137189   18.139195    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997520    3.961857   19.943961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979031   -0.019828   10.036957    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.967292    1.958328    9.898379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987058    1.990148   12.009172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981454   -0.001088   12.011337    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996105    0.000679   13.991021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983978    1.992610   14.001795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.006618    1.991526   15.985522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981808   -0.001175   15.973178    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020181    0.050283   17.983054    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983671    1.927171   17.970982    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962504    4.023688   10.030699    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969506    6.057559   10.027650    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988912    6.030545   12.021514    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.980916    4.012459   11.988112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.005287    4.010182   14.007335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983768    6.027476   14.016684    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994882    6.033658   16.003883    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982047    4.011948   16.017081    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.101967    3.967977   18.123288    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983342    6.095825   18.082447    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:51:32  -118.388677  -2.81
iter:   2 10:52:15  -118.758503  -3.31  -2.84
iter:   3 10:52:59  -118.378300  -3.59  -2.39
iter:   4 10:53:45  -118.346678  -4.47  -2.90
iter:   5 10:54:30  -118.344810c -5.00  -3.30
iter:   6 10:55:15  -118.344260c -5.08  -3.40
iter:   7 10:55:59  -118.344184c -5.23  -3.57
iter:   8 10:56:46  -118.344243c -5.51  -3.75
iter:   9 10:57:29  -118.343463c -5.79  -3.79
iter:  10 10:58:14  -118.343754c -6.22  -4.00c
iter:  11 10:58:58  -118.343337c -6.20  -3.92
iter:  12 10:59:42  -118.343371c -6.28  -4.14c
iter:  13 11:00:25  -118.343413c -6.67  -4.30c
iter:  14 11:01:09  -118.343429c -6.96  -4.41c
iter:  15 11:01:54  -118.343477c -7.01  -4.45c
iter:  16 11:02:38  -118.343439c -7.45c -4.53c

Converged after 16 iterations.

Dipole moment: (-4.696703, -2.813207, 0.052467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -209.161383
Potential:      +33.969104
External:        +0.000000
XC:             +60.768122
Entropy (-ST):   -2.212508
Local:           -2.813028
--------------------------
Free energy:   -119.449693
Extrapolated:  -118.343439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37297    1.47939
  0   304     -0.36163    1.43455
  0   305     -0.32643    1.28164
  0   306     -0.29525    1.13280

  1   303     -0.29384    1.12588
  1   304     -0.25543    0.93457
  1   305     -0.22624    0.79162
  1   306     -0.21916    0.75800


Fermi level: -0.26853

No gap

Forces in eV/Ang:
  0 Pd    0.00656   -0.00040   -0.00943
  1 Pd   -0.00351    0.00300   -0.00936
  2 Pd    0.01340   -0.00492    0.00467
  3 Pd   -0.00769    0.00055    0.02019
  4 Pd   -0.00665   -0.00787    0.00112
  5 Pd   -0.00848    0.05613    0.01596
  6 Pd   -0.00661    0.00365   -0.00545
  7 Pd   -0.00198   -0.00150   -0.01712
  8 Pd    0.02967   -0.01424   -0.01337
  9 Pd   -0.00187    0.01602   -0.03560
 10 Au   -0.00061    0.00040   -0.01432
 11 Pd   -0.00496   -0.01182    0.01206
 12 Pd    0.00221   -0.00007    0.00065
 13 Pd   -0.00041   -0.00511    0.00375
 14 Pd    0.02568    0.01017    0.04790
 15 Pd   -0.00826   -0.04675    0.04166
 16 Pd   -0.01717   -0.00015    0.01230
 17 Au   -0.00273    0.00671   -0.00538
 18 Au   -0.02006    0.00912   -0.00226
 19 Au   -0.00166   -0.00680    0.01639
 20 Au    0.00130   -0.02564    0.01135
 21 Pd   -0.00202    0.00244    0.00770
 22 Au   -0.00190    0.00802   -0.02282
 23 Pd   -0.00596    0.01251    0.00747
 24 Pd    0.00681   -0.00382    0.01801
 25 Pd    0.01223   -0.00767    0.03254
 26 Pd    0.00234    0.01632    0.02518
 27 Pd    0.01176   -0.00385   -0.00868
 28 Pd   -0.00554    0.00253   -0.02580
 29 Pd   -0.02760   -0.01270   -0.01676
 30 Pd    0.00071    0.02235   -0.02750
 31 Pd    0.00983   -0.00174   -0.00863
 32 Pd   -0.00097   -0.01800   -0.01509
 33 Pd    0.00730   -0.01977    0.00312
 34 Au   -0.01361    0.00283   -0.00219
 35 Pd   -0.01638    0.01098    0.00922
 36 Pd    0.00292   -0.02127    0.00282
 37 Pd    0.02245    0.00379    0.00957
 38 Pd    0.00196    0.00897   -0.00698
 39 Au    0.02243    0.00891   -0.00279
 40 Au    0.00056    0.00649   -0.00122

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    | Pd Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd   Pd Au Pd  Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd PdPd   Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |    |        Pd         |  
 |   Au                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.010438   -0.019497   10.041067    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009429    1.983864   10.047727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998518    1.989601   11.998028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993354   -0.001788   12.019160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989993   -0.001412   13.999486    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990601    1.990401   13.994964    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978826    1.994043   15.981992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994307    0.004320   16.005295    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970019    0.050949   17.978348    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992835    1.939834   18.013910    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.029482    4.026898    9.904257    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012134    6.037048   10.046754    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997359    6.030245   12.012654    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995091    4.008037   12.011881    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983786    4.011384   14.001608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990483    6.024004   13.987126    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989068    6.031798   16.007404    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992939    4.012723   16.030022    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.880697    3.968235   18.124558    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.992982    6.139087   18.146175    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997949    3.954922   19.939949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977917   -0.020376   10.039386    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.966832    1.958071    9.890814    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987945    1.991801   12.010091    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982352   -0.000137   12.013471    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996949   -0.000511   13.994295    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984587    1.995995   14.003339    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007395    1.993030   15.982631    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981267   -0.002373   15.966226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017487    0.051003   17.978872    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983846    1.925719   17.964126    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962326    4.023812   10.031188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969049    6.056847   10.027022    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990032    6.027758   12.024188    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981368    4.010776   11.984733    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.003614    4.011721   14.008703    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984469    6.023183   14.016621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996565    6.032488   16.008034    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982202    4.014817   16.017246    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.109323    3.968011   18.125571    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983473    6.101222   18.084365    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:44  -118.428078  -3.28
iter:   2 11:04:22  -119.530053  -3.03  -2.73
iter:   3 11:04:57  -118.354517  -3.39  -2.17
iter:   4 11:05:33  -118.349591  -4.66  -3.20
iter:   5 11:06:09  -118.348413c -5.28  -3.47
iter:   6 11:06:44  -118.347833c -5.49  -3.55
iter:   7 11:07:19  -118.347703c -5.59  -3.76
iter:   8 11:07:54  -118.347739c -5.98  -3.89
iter:   9 11:08:30  -118.347538c -6.31  -4.03c
iter:  10 11:09:05  -118.347566c -6.33  -4.18c
iter:  11 11:09:40  -118.347437c -6.78  -4.20c
iter:  12 11:10:16  -118.347456c -6.88  -4.37c
iter:  13 11:10:50  -118.347472c -7.17  -4.50c
iter:  14 11:11:26  -118.347451c -7.25  -4.62c
iter:  15 11:12:01  -118.347460c -7.53c -4.79c

Converged after 15 iterations.

Dipole moment: (-4.584587, -2.629166, 0.053031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -209.115243
Potential:      +33.915512
External:        +0.000000
XC:             +60.771695
Entropy (-ST):   -2.210794
Local:           -2.814027
--------------------------
Free energy:   -119.452857
Extrapolated:  -118.347460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37421    1.48033
  0   304     -0.36261    1.43450
  0   305     -0.32754    1.28218
  0   306     -0.29588    1.13101

  1   303     -0.29440    1.12372
  1   304     -0.25571    0.93104
  1   305     -0.22685    0.78978
  1   306     -0.21972    0.75600


Fermi level: -0.26953

No gap

Forces in eV/Ang:
  0 Pd    0.00093    0.00092   -0.00093
  1 Pd   -0.00149    0.00066   -0.00469
  2 Pd    0.00295   -0.00137    0.00398
  3 Pd    0.00421   -0.00144    0.02350
  4 Pd    0.00370   -0.00509    0.00155
  5 Pd   -0.00015    0.01671    0.00905
  6 Pd   -0.00299   -0.00302   -0.00255
  7 Pd   -0.00241   -0.00611   -0.01669
  8 Pd    0.01330   -0.00521   -0.01538
  9 Pd    0.00039    0.01405   -0.02800
 10 Au   -0.00412   -0.00268   -0.00421
 11 Pd   -0.00155   -0.00758    0.00902
 12 Pd   -0.00253   -0.00364    0.00160
 13 Pd   -0.00132   -0.00251   -0.00834
 14 Pd   -0.00268    0.00530    0.00954
 15 Pd    0.00034   -0.00881    0.01738
 16 Pd   -0.01047    0.01094    0.00846
 17 Au    0.00669    0.00318    0.00301
 18 Au    0.00221    0.01117    0.00262
 19 Au    0.00075   -0.01378    0.00089
 20 Au    0.00144   -0.01788    0.00615
 21 Pd    0.00114    0.00205    0.01752
 22 Au    0.00012    0.00186    0.00009
 23 Pd   -0.00511   -0.00170    0.00786
 24 Pd    0.00092   -0.00184    0.00114
 25 Pd   -0.00769   -0.00603    0.00175
 26 Pd    0.00392    0.01649   -0.00151
 27 Pd    0.00070    0.00422   -0.00666
 28 Pd    0.00527   -0.00027   -0.00142
 29 Pd   -0.01515   -0.00541   -0.01690
 30 Pd    0.00110    0.00143   -0.02074
 31 Pd    0.00486   -0.00352   -0.01095
 32 Pd    0.00043   -0.00967   -0.00819
 33 Pd    0.00026   -0.00286    0.00544
 34 Au    0.00223   -0.00007    0.01119
 35 Pd   -0.00166    0.00535    0.00566
 36 Pd    0.00394   -0.01469   -0.00658
 37 Pd    0.00880    0.00484    0.00490
 38 Pd   -0.00151    0.00537   -0.00399
 39 Au   -0.00219    0.01058    0.00063
 40 Au    0.00046    0.01060   -0.00022

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.091    18.091   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.805    80.805   1.6% ||
Hamiltonian:                                14.604     0.090   0.0% |
 Atomic:                                     4.592     3.912   0.1% |
  XC Correction:                             0.680     0.680   0.0% |
 Calculate atomic Hamiltonians:              6.404     6.404   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.469     3.469   0.1% |
LCAO initialization:                        67.817     0.184   0.0% |
 LCAO eigensolver:                           5.483     0.002   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 2.432     2.432   0.0% |
  Orbital Layouts:                           0.214     0.214   0.0% |
  Potential matrix:                          2.765     2.765   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              60.610    60.610   1.2% |
 Set positions (LCAO WFS):                   1.540     0.983   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.412     0.412   0.0% |
  ST tci:                                    0.110     0.110   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.735     0.735   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                4971.369    36.598   0.7% |
 Davidson:                                4303.513   814.580  15.7% |-----|
  Apply H:                                 416.811   407.421   7.9% |--|
   HMM T:                                    9.389     9.389   0.2% |
  Subspace diag:                           750.823     0.033   0.0% |
   calc_h_matrix:                          554.290   133.640   2.6% ||
    Apply H:                               420.649   410.295   7.9% |--|
     HMM T:                                 10.354    10.354   0.2% |
   diagonalize:                             14.966    14.966   0.3% |
   rotate_psi:                             181.534   181.534   3.5% ||
  calc. matrices:                         1607.265   782.383  15.1% |-----|
   Apply H:                                824.882   806.215  15.5% |-----|
    HMM T:                                  18.666    18.666   0.4% |
  diagonalize:                             389.168   389.168   7.5% |--|
  rotate_psi:                              324.867   324.867   6.3% |--|
 Density:                                  390.406     0.006   0.0% |
  Atomic density matrices:                   1.390     1.390   0.0% |
  Mix:                                     154.854   154.854   3.0% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          234.065   234.060   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              222.256     1.435   0.0% |
  Atomic:                                   41.537    26.758   0.5% |
   XC Correction:                           14.779    14.779   0.3% |
  Calculate atomic Hamiltonians:           111.604   111.604   2.2% ||
  Communicate:                               0.062     0.062   0.0% |
  Poisson:                                   0.983     0.983   0.0% |
  XC 3D grid:                               66.634    66.634   1.3% ||
 Orthonormalize:                            18.597     0.003   0.0% |
  calc_s_matrix:                             3.470     3.470   0.1% |
  inverse-cholesky:                          0.297     0.297   0.0% |
  projections:                               9.761     9.761   0.2% |
  rotate_psi_s:                              5.065     5.065   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.613    34.613   0.7% |
-------------------------------------------------------------------
Total:                                              5188.070 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:12:13 2023
