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

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    40583
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 ...

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

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

Reference energy: -8661686.411014

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: 183.89 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 11:17:34  -152.362873
iter:   2 11:18:33  -146.838322  -1.27  -1.21
iter:   3 11:19:32  -150.623955  -1.60  -1.25
iter:   4 11:20:31  -143.743019  -1.42  -1.23
iter:   5 11:21:30  -134.044326  -0.75  -1.28
iter:   6 11:22:29  -128.307725  -1.06  -1.52
iter:   7 11:23:28  -121.047885  -1.82  -1.78
iter:   8 11:24:27  -119.377221  -2.26  -1.84
iter:   9 11:25:26  -121.770725  -2.05  -1.90
iter:  10 11:26:24  -118.186254  -2.49  -1.86
iter:  11 11:27:23  -117.992005  -2.49  -2.09
iter:  12 11:28:23  -117.814771  -3.33  -2.16
iter:  13 11:29:22  -117.790566c -2.98  -2.18
iter:  14 11:30:21  -117.800420c -3.21  -2.24
iter:  15 11:31:19  -118.118632  -3.24  -2.31
iter:  16 11:32:17  -117.804782  -3.07  -2.27
iter:  17 11:33:15  -117.593649  -2.98  -2.36
iter:  18 11:34:13  -117.543205c -3.99  -2.69
iter:  19 11:35:10  -117.518833c -4.36  -2.83
iter:  20 11:36:08  -117.515080c -4.41  -2.98
iter:  21 11:37:07  -117.511341c -4.66  -3.11
iter:  22 11:38:06  -117.511049c -4.82  -3.17
iter:  23 11:39:04  -117.508902c -4.83  -3.29
iter:  24 11:40:02  -117.509125c -4.74  -3.26
iter:  25 11:41:00  -117.508801c -5.45  -3.47
iter:  26 11:41:57  -117.509026c -5.89  -3.55
iter:  27 11:42:55  -117.507512c -5.65  -3.56
iter:  28 11:43:53  -117.507269c -5.88  -3.80
iter:  29 11:44:50  -117.507584c -6.34  -4.03c
iter:  30 11:45:49  -117.507298c -6.63  -4.21c
iter:  31 11:46:46  -117.507683c -6.72  -4.13c
iter:  32 11:47:44  -117.507578c -7.10  -4.37c
iter:  33 11:48:42  -117.507597c -7.33  -4.47c
iter:  34 11:49:40  -117.507529c -7.50c -4.51c

Converged after 34 iterations.

Dipole moment: (-3.090122, 0.043512, 0.198712) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -188.209357
Potential:      +15.379468
External:        +0.000000
XC:             +59.541428
Entropy (-ST):   -2.283859
Local:           -3.077138
--------------------------
Free energy:   -118.649458
Extrapolated:  -117.507529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27659    1.40830
  0   307     -0.27022    1.38143
  0   308     -0.23150    1.20516
  0   309     -0.19288    1.01500

  1   306     -0.23326    1.21359
  1   307     -0.21555    1.12764
  1   308     -0.18671    0.98414
  1   309     -0.16781    0.89013


Fermi level: -0.18988

No gap

Forces in eV/Ang:
  0 Au   -0.18459    0.01483   -0.47195
  1 Pd   -0.04501    0.21209   -0.08509
  2 Pd   -0.12715    0.28254    0.06124
  3 Au    0.04413   -0.17335    0.03276
  4 Pd   -0.26723    0.13985   -0.15274
  5 Pd   -0.13313    0.27205    0.11452
  6 Pd   -0.13275    0.09347   -0.19936
  7 Au    0.00120    0.16267    0.04555
  8 Pd   -0.14232   -0.08421    0.11173
  9 Au   -0.00483    0.10693    0.75176
 10 Pd    0.02090   -0.01871    0.24989
 11 Pd    0.08370   -0.22845    0.05651
 12 Pd   -0.11968   -0.26831    0.01039
 13 Pd   -0.11146    0.13266   -0.11495
 14 Pd    0.03707   -0.14039   -0.16106
 15 Pd   -0.00127   -0.24284   -0.26281
 16 Au   -0.18932   -0.15423    0.08939
 17 Pd    0.00663   -0.08698   -0.11616
 18 Pd    0.01576    0.10135    0.25079
 19 Pd   -0.00011   -0.16238    0.44955
 20 Pd   -0.00090    0.03782   -1.00534
 21 Pd    0.13940   -0.12566   -0.02571
 22 Pd    0.03892    0.07824    0.04232
 23 Au    0.17490    0.17581   -0.10773
 24 Pd   -0.03768   -0.12579    0.02695
 25 Pd    0.25123    0.00360   -0.01838
 26 Pd    0.14221   -0.00499    0.11120
 27 Pd    0.13507    0.09094   -0.17379
 28 Pd   -0.00432    0.08298   -0.06749
 29 Pd    0.14723   -0.08038    0.11176
 30 Au    0.00437   -0.01576    0.29821
 31 Pd   -0.01477    0.12573    0.11056
 32 Pd   -0.09251   -0.07872    0.18465
 33 Pd    0.12848   -0.11558   -0.10807
 34 Pd    0.10768    0.11781   -0.02864
 35 Pd   -0.03682    0.00475   -0.05929
 36 Pd    0.00172    0.00381   -0.28649
 37 Au    0.19114   -0.15216    0.09722
 38 Pd   -0.00132   -0.07584    0.00356
 39 Pd   -0.01434    0.09762    0.24321
 40 Pd    0.00096   -0.00358    0.03198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.969751    0.001483    9.952805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989156    2.026656    9.991491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975494    2.033701   12.011572    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998069   -0.017335   12.008723    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961487    0.013985   13.995621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980343    2.032653   14.022347    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974934    2.014794   15.996406    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993776    0.016267   16.020897    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973978   -0.008421   18.032963    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993173    2.016141   18.096965    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990299    4.009023   10.024989    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002026    5.993497   10.005651    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976242    5.989511   12.006486    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982511    4.024161   11.993953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991916    3.996856   13.994789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993530    5.992058   13.984613    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.969277    6.000919   16.025281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994320    4.002197   16.004726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989786    4.021030   18.046868    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993646    6.000104   18.066745    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993567    4.014676   19.926703    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013044   -0.012566    9.997429    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986654    2.013271   10.004232    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016594    2.023029   11.994674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978994   -0.012579   12.008142    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.024227    0.000360   14.009057    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996983    2.004949   14.022014    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012610    2.014541   15.998964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982330    0.008298   16.009594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013827   -0.008038   18.032966    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.983199    2.003872   18.051611    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997626    4.023468   10.011056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973511    6.008470   10.018465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011951    6.004784   11.994641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993530    4.022676   12.002583    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995422    4.011370   14.004966    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982934    6.016724   13.982246    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018218    6.001126   16.026064    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982629    4.003310   16.016698    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997670    4.020656   18.046110    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982858    6.015985   18.024987    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 11:51:06  -122.903112  -1.55
iter:   2 11:52:04  -151.640378  -1.33  -1.89
iter:   3 11:53:01  -121.220617  -1.92  -1.48
iter:   4 11:54:00  -118.074960  -2.28  -2.01
iter:   5 11:54:59  -117.872057  -3.16  -2.42
iter:   6 11:55:57  -117.967968c -3.15  -2.59
iter:   7 11:56:55  -117.779027c -3.76  -2.45
iter:   8 11:57:54  -117.746910c -3.59  -2.76
iter:   9 11:58:52  -117.742090c -4.04  -2.93
iter:  10 11:59:51  -117.736695c -4.63  -3.05
iter:  11 12:00:50  -117.736340c -4.83  -3.16
iter:  12 12:01:48  -117.734033c -4.64  -3.22
iter:  13 12:02:47  -117.735157c -5.06  -3.42
iter:  14 12:03:45  -117.734897c -5.38  -3.37
iter:  15 12:04:43  -117.734001c -5.57  -3.60
iter:  16 12:05:41  -117.734370c -5.29  -3.68
iter:  17 12:06:40  -117.733687c -5.80  -3.79
iter:  18 12:07:39  -117.733816c -6.28  -3.89
iter:  19 12:08:37  -117.733707c -6.39  -3.92
iter:  20 12:09:35  -117.733357c -6.18  -4.02c
iter:  21 12:10:34  -117.733559c -7.04  -4.19c
iter:  22 12:11:33  -117.733399c -6.95  -4.26c
iter:  23 12:12:32  -117.733462c -6.92  -4.32c
iter:  24 12:13:30  -117.733432c -6.88  -4.45c
iter:  25 12:14:30  -117.733503c -7.33  -4.54c
iter:  26 12:15:29  -117.733511c -7.63c -4.77c

Converged after 26 iterations.

Dipole moment: (-1.883142, 0.876590, 0.189581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.383841
Potential:      +20.611873
External:        +0.000000
XC:             +60.279364
Entropy (-ST):   -2.288554
Local:           -3.096629
--------------------------
Free energy:   -118.877788
Extrapolated:  -117.733511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28444    1.41957
  0   307     -0.27695    1.38824
  0   308     -0.23293    1.18740
  0   309     -0.19414    0.99565

  1   306     -0.23499    1.19729
  1   307     -0.21715    1.11025
  1   308     -0.19441    0.99702
  1   309     -0.17564    0.90349


Fermi level: -0.19500

No gap

Forces in eV/Ang:
  0 Au   -0.03239    0.00538   -0.15599
  1 Pd   -0.03755    0.04804    0.03128
  2 Pd    0.00454   -0.06806   -0.07554
  3 Au   -0.06391    0.06856   -0.06413
  4 Pd    0.00236   -0.02848   -0.07085
  5 Pd    0.02602    0.00156   -0.09136
  6 Pd    0.01252    0.04303    0.13564
  7 Au   -0.01161   -0.01358    0.10008
  8 Pd   -0.04187   -0.02738    0.00904
  9 Au   -0.00571   -0.27469    0.13228
 10 Pd   -0.00888   -0.01048    0.05158
 11 Pd   -0.00077   -0.07022    0.01321
 12 Pd   -0.00876    0.06297   -0.08027
 13 Pd    0.03516   -0.02786   -0.05572
 14 Pd   -0.03679    0.03060    0.00560
 15 Pd   -0.01107    0.00417    0.03768
 16 Au    0.06471   -0.00172   -0.04734
 17 Pd   -0.00572   -0.02402    0.09596
 18 Pd   -0.15357    0.01913    0.03913
 19 Pd    0.00023    0.13286    0.02072
 20 Pd   -0.00018    0.12837   -0.29669
 21 Pd    0.05611   -0.03931    0.01551
 22 Pd    0.03695    0.04873   -0.00007
 23 Au   -0.02566    0.00178   -0.00490
 24 Pd    0.04610    0.01566   -0.09419
 25 Pd   -0.00253    0.00442   -0.01100
 26 Pd   -0.01560    0.05591   -0.05081
 27 Pd   -0.00743    0.04150    0.07582
 28 Pd    0.00974    0.02242    0.02828
 29 Pd    0.04477   -0.02670    0.01286
 30 Au    0.00742    0.01896    0.17504
 31 Pd    0.00736    0.05848    0.00130
 32 Pd   -0.01872   -0.04549    0.03883
 33 Pd    0.02059   -0.03872   -0.01580
 34 Pd   -0.02116   -0.00912    0.02212
 35 Pd    0.03278    0.00841   -0.06695
 36 Pd    0.01077   -0.05413   -0.04320
 37 Au   -0.06350    0.00079    0.01154
 38 Pd    0.00783   -0.06828    0.05768
 39 Pd    0.15445    0.01740    0.03503
 40 Pd    0.00206   -0.01123    0.08181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.963341    0.002312    9.928149    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984242    2.035244    9.993759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974113    2.030219   12.003948    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991505   -0.012169   12.001965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957773    0.012850   13.985339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981301    2.036882   14.013729    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974371    2.021049   16.008764    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992482    0.017156   16.032884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967127   -0.012769   18.035648    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992456    1.986693   18.123110    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989607    4.007560   10.034539    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003186    5.982159   10.007985    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973470    5.992630   11.997570    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984824    4.022988   11.985944    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988311    3.998223   13.993023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992260    5.988912   13.984957    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.973770    5.998427   16.021263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993772    3.998187   16.013840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972666    4.024701   18.055026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993670    6.012699   18.075782    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993533    4.029746   19.878202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.021461   -0.018880    9.998799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991409    2.019943   10.004855    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016300    2.025848   11.992515    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983643   -0.012684   11.997899    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027682    0.000913   14.007540    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997338    2.011192   14.017929    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013783    2.020585   16.004943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983366    0.012068   16.011784    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.021078   -0.012252   18.036084    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984103    2.005779   18.075832    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998238    4.031949   10.012850    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970018    6.002157   10.025603    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016192    5.998688   11.991245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992743    4.023400   12.004657    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998579    4.012390   13.996518    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984177    6.010663   13.973097    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.013889    5.998949   16.028816    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983495    3.994465   16.023269    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.014909    4.024077   18.053691    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983105    6.014662   18.034708    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:16:57  -118.987252  -2.28
iter:   2 12:17:56  -127.331651  -1.93  -2.18
iter:   3 12:18:57  -118.713448  -2.37  -1.79
iter:   4 12:19:57  -117.839908  -3.00  -2.27
iter:   5 12:20:57  -117.810962  -3.61  -2.83
iter:   6 12:21:56  -117.796295c -4.12  -2.87
iter:   7 12:22:55  -117.784017c -4.74  -3.07
iter:   8 12:23:56  -117.782224c -4.67  -3.25
iter:   9 12:24:59  -117.780451c -5.01  -3.39
iter:  10 12:26:00  -117.782291c -5.49  -3.56
iter:  11 12:27:00  -117.780165c -5.65  -3.53
iter:  12 12:28:00  -117.780490c -5.53  -3.72
iter:  13 12:29:02  -117.780891c -5.96  -3.85
iter:  14 12:30:02  -117.780408c -6.31  -3.92
iter:  15 12:31:02  -117.780413c -6.11  -3.90
iter:  16 12:32:03  -117.780243c -6.36  -4.11c
iter:  17 12:33:05  -117.780509c -6.39  -4.18c
iter:  18 12:34:07  -117.780107c -6.99  -4.11c
iter:  19 12:35:09  -117.780112c -7.17  -4.46c
iter:  20 12:36:11  -117.780113c -7.53c -4.59c

Converged after 20 iterations.

Dipole moment: (-1.425299, 1.094126, 0.178199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.987100
Potential:      +21.843207
External:        +0.000000
XC:             +60.596024
Entropy (-ST):   -2.286060
Local:           -3.089214
--------------------------
Free energy:   -118.923142
Extrapolated:  -117.780113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29003    1.41665
  0   307     -0.28255    1.38526
  0   308     -0.23864    1.18453
  0   309     -0.19970    0.99195

  1   306     -0.24128    1.19726
  1   307     -0.22306    1.10836
  1   308     -0.20226    1.00479
  1   309     -0.18293    0.90837


Fermi level: -0.20130

No gap

Forces in eV/Ang:
  0 Au    0.00731   -0.01322   -0.10346
  1 Pd   -0.01205    0.00375    0.00368
  2 Pd    0.00365   -0.05506   -0.03298
  3 Au   -0.01087    0.00227   -0.07117
  4 Pd    0.02727    0.00124    0.01775
  5 Pd   -0.00174   -0.03175   -0.00476
  6 Pd    0.03213   -0.00884    0.07804
  7 Au   -0.00776    0.02212   -0.01867
  8 Pd   -0.05963   -0.03926    0.00323
  9 Au    0.00411   -0.16168    0.03078
 10 Pd   -0.02386    0.00303    0.00017
 11 Pd   -0.01713    0.00308    0.00330
 12 Pd    0.04027    0.06243   -0.05381
 13 Pd    0.00103   -0.00545    0.02508
 14 Pd    0.00625    0.00594    0.00069
 15 Pd    0.00296    0.03744    0.00542
 16 Au    0.00611    0.01152   -0.01580
 17 Pd    0.00555   -0.05000    0.12493
 18 Pd   -0.08415    0.00839   -0.01742
 19 Pd   -0.00701    0.14915   -0.08010
 20 Pd    0.00062    0.09023   -0.06519
 21 Pd    0.01196   -0.01136    0.02656
 22 Pd    0.00233    0.04495   -0.01391
 23 Au   -0.01190   -0.05267   -0.03260
 24 Pd    0.01401    0.03344   -0.05328
 25 Pd   -0.03024   -0.00318   -0.00532
 26 Pd    0.00004    0.00207   -0.02433
 27 Pd   -0.02711    0.00341    0.07439
 28 Pd    0.01146    0.00498    0.01115
 29 Pd    0.06018   -0.02156    0.00580
 30 Au   -0.00347   -0.02255    0.12072
 31 Pd    0.02157    0.00410   -0.03509
 32 Pd    0.01041   -0.03551   -0.02035
 33 Pd   -0.04801    0.04875    0.03172
 34 Pd    0.00087   -0.04041    0.00397
 35 Pd   -0.00033    0.01409    0.01453
 36 Pd   -0.00304   -0.00268    0.04300
 37 Au   -0.00694   -0.00165   -0.01890
 38 Pd   -0.00537    0.00538    0.02703
 39 Pd    0.08437   -0.01103   -0.02199
 40 Pd    0.01072    0.00565    0.02034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.960250    0.000682    9.897958    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980084    2.041160    9.994288    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972872    2.023180   11.996596    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.987852   -0.011719   11.988609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957960    0.014077   13.982812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980000    2.036225   14.011019    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977864    2.022902   16.023525    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.990798    0.022650   16.034782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.953749   -0.021419   18.038292    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992793    1.951549   18.145268    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985805    4.007312   10.040630    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001771    5.976150   10.009941    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977576    6.000846   11.985935    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984679    4.023071   11.985793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988365    3.998209   13.990823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992250    5.991163   13.983222    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974417    5.997743   16.018227    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994517    3.987937   16.035675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953308    4.028410   18.057843    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992572    6.039147   18.071084    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993610    4.049869   19.839842    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.027858   -0.024274   10.003223    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993912    2.030277   10.003324    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016123    2.020382   11.985472    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987160   -0.008745   11.986036    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026768    0.000650   14.005958    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998943    2.013744   14.013749    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011329    2.024267   16.017064    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985507    0.015086   16.013646    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.034739   -0.018020   18.039290    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.983930    2.002754   18.106794    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001711    4.036987   10.009110    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969431    5.993439   10.026904    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011491    6.002962   11.993895    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993705    4.018506   12.005743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999298    4.015035   13.995116    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984168    6.008070   13.973585    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.013190    5.996323   16.027842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982950    3.991304   16.029966    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034360    4.024593   18.055499    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984896    6.015034   18.041793    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:37:38  -118.460462  -2.34
iter:   2 12:38:39  -118.958753  -2.41  -2.28
iter:   3 12:39:40  -118.708898  -2.83  -2.28
iter:   4 12:40:40  -117.862919  -3.39  -2.23
iter:   5 12:41:40  -117.817503  -4.32  -2.83
iter:   6 12:42:41  -117.813191c -4.57  -3.11
iter:   7 12:43:40  -117.810912c -4.58  -3.18
iter:   8 12:44:40  -117.808920c -4.94  -3.40
iter:   9 12:45:42  -117.808418c -5.29  -3.51
iter:  10 12:46:42  -117.811446c -5.44  -3.64
iter:  11 12:47:42  -117.808363c -5.66  -3.50
iter:  12 12:48:43  -117.808689c -5.68  -3.72
iter:  13 12:49:43  -117.808524c -6.02  -3.94
iter:  14 12:50:43  -117.808472c -6.51  -4.05c
iter:  15 12:51:42  -117.808177c -6.09  -4.12c
iter:  16 12:52:43  -117.808075c -6.66  -4.28c
iter:  17 12:53:44  -117.808372c -7.00  -4.43c
iter:  18 12:54:43  -117.808107c -7.29  -4.24c
iter:  19 12:55:43  -117.808152c -7.37  -4.55c
iter:  20 12:56:43  -117.808175c -7.39  -4.71c
iter:  21 12:57:45  -117.808175c -7.88c -4.85c

Converged after 21 iterations.

Dipole moment: (-0.991219, 1.427355, 0.165893) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.242324
Potential:      +23.672043
External:        +0.000000
XC:             +60.987591
Entropy (-ST):   -2.281028
Local:           -3.084971
--------------------------
Free energy:   -118.948689
Extrapolated:  -117.808175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29870    1.41828
  0   307     -0.29053    1.38401
  0   308     -0.24765    1.18807
  0   309     -0.20684    0.98629

  1   306     -0.25075    1.20300
  1   307     -0.23118    1.10759
  1   308     -0.21111    1.00768
  1   309     -0.19134    0.90909


Fermi level: -0.20958

No gap

Forces in eV/Ang:
  0 Au    0.00625   -0.00408   -0.05223
  1 Pd   -0.00251   -0.00736   -0.02169
  2 Pd    0.02216   -0.04105   -0.00616
  3 Au   -0.01943    0.01741   -0.02520
  4 Pd    0.01612    0.00449    0.02300
  5 Pd    0.00900   -0.01489    0.01085
  6 Pd   -0.02297   -0.00877    0.03951
  7 Au    0.01389    0.00331   -0.05903
  8 Pd   -0.04917   -0.01811    0.01592
  9 Au    0.00039   -0.00595    0.02767
 10 Pd   -0.00578    0.00727   -0.03293
 11 Pd   -0.00845    0.01550   -0.03738
 12 Pd   -0.00666    0.03531    0.01332
 13 Pd    0.01039   -0.01947    0.04199
 14 Pd    0.02756   -0.00133    0.02464
 15 Pd   -0.01405    0.01569    0.03102
 16 Au    0.00899   -0.00780   -0.02068
 17 Pd   -0.00515   -0.01050    0.08084
 18 Pd    0.00973   -0.01260   -0.02195
 19 Pd   -0.00045    0.08089   -0.09738
 20 Pd    0.00211    0.02910    0.00910
 21 Pd   -0.00274   -0.00500   -0.02392
 22 Pd   -0.00355    0.00953   -0.04264
 23 Au   -0.02505   -0.00299    0.00990
 24 Pd    0.02717   -0.00726   -0.00339
 25 Pd   -0.01349    0.02463    0.00653
 26 Pd   -0.01254   -0.01954    0.02525
 27 Pd    0.01985   -0.02560    0.03626
 28 Pd   -0.00969    0.03107   -0.00629
 29 Pd    0.05000   -0.01684    0.00160
 30 Au    0.00289   -0.03359    0.04498
 31 Pd    0.00256   -0.01495   -0.01091
 32 Pd    0.01305   -0.01003   -0.02502
 33 Pd    0.00043    0.01615    0.02600
 34 Pd   -0.01591    0.00963    0.02272
 35 Pd   -0.02380   -0.03533    0.02792
 36 Pd    0.01546    0.02756    0.00524
 37 Au   -0.00735    0.01588   -0.01564
 38 Pd    0.00863   -0.02133   -0.00581
 39 Pd   -0.01033   -0.01737   -0.01723
 40 Pd   -0.00101    0.01048    0.00262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.959007   -0.000204    9.877994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977813    2.043404    9.991614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975104    2.015664   11.992764    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.983378   -0.008879   11.980516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.959195    0.015168   13.983566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980716    2.035101   14.010811    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975400    2.023246   16.034380    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992040    0.025116   16.028949    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.942024   -0.027110   18.041795    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992839    1.936983   18.160326    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983875    4.008002   10.039641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000531    5.974594   10.005828    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977246    6.007897   11.983257    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986137    4.020549   11.990192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991735    3.997926   13.992999    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990163    5.993053   13.986478    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976045    5.995852   16.014185    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993969    3.982864   16.053932    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.946855    4.028441   18.057229    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992198    6.059101   18.058540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993912    4.061672   19.821700    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.030704   -0.027584   10.001364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994850    2.035576    9.997239    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.012965    2.019123   11.984302    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.992410   -0.008866   11.980872    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.025617    0.004011   14.006159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998022    2.012626   14.015672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013750    2.022811   16.025930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984930    0.020847   16.013478    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.046721   -0.022685   18.041059    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984402    1.997527   18.125591    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003109    4.037760   10.007003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970398    5.988582   10.025171    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011012    6.005361   11.997540    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991922    4.018742   12.009367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996603    4.011123   13.997289    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986440    6.010292   13.972669    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011795    5.997146   16.025985    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984081    3.986176   16.031968    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040777    4.023017   18.055147    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985308    6.016389   18.045527    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:59:14  -118.242839  -2.73
iter:   2 13:00:14  -124.786625  -2.22  -2.37
iter:   3 13:01:14  -118.219245  -2.69  -1.85
iter:   4 13:02:14  -117.847775  -3.37  -2.49
iter:   5 13:03:16  -117.825423  -4.01  -3.04
iter:   6 13:04:19  -117.825921c -4.83  -3.17
iter:   7 13:05:22  -117.821213c -5.11  -3.31
iter:   8 13:06:24  -117.818345c -4.94  -3.47
iter:   9 13:07:27  -117.818313c -5.57  -3.65
iter:  10 13:08:30  -117.818447c -5.83  -3.78
iter:  11 13:09:33  -117.818942c -5.88  -3.91
iter:  12 13:10:35  -117.818131c -6.23  -3.86
iter:  13 13:11:38  -117.818491c -6.49  -4.07c
iter:  14 13:12:42  -117.818202c -6.68  -4.08c
iter:  15 13:13:45  -117.818231c -6.90  -4.33c
iter:  16 13:14:47  -117.818121c -6.87  -4.41c
iter:  17 13:15:50  -117.818115c -7.31  -4.53c
iter:  18 13:16:51  -117.818179c -7.65c -4.59c

Converged after 18 iterations.

Dipole moment: (-0.756861, 1.380963, 0.160916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.735043
Potential:      +24.860528
External:        +0.000000
XC:             +61.277231
Entropy (-ST):   -2.277037
Local:           -3.082377
--------------------------
Free energy:   -118.956698
Extrapolated:  -117.818179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30385    1.41820
  0   307     -0.29610    1.38574
  0   308     -0.25443    1.19586
  0   309     -0.21125    0.98253

  1   306     -0.25699    1.20815
  1   307     -0.23639    1.10779
  1   308     -0.21553    1.00394
  1   309     -0.19520    0.90256


Fermi level: -0.21475

No gap

Forces in eV/Ang:
  0 Au    0.00146   -0.00180   -0.02118
  1 Pd    0.00692   -0.00391   -0.03069
  2 Pd   -0.01137    0.01800    0.00046
  3 Au    0.00933   -0.01681   -0.00603
  4 Pd    0.00686    0.01636    0.02651
  5 Pd   -0.00708   -0.00270    0.03674
  6 Pd   -0.00223   -0.02514    0.00631
  7 Au   -0.00430    0.03738   -0.01134
  8 Pd   -0.00220   -0.00711   -0.00177
  9 Au   -0.00024   -0.00248   -0.00339
 10 Pd    0.00683    0.00707   -0.00971
 11 Pd   -0.00063    0.00830   -0.01592
 12 Pd    0.00818   -0.01653    0.01238
 13 Pd   -0.01473    0.01614    0.00159
 14 Pd    0.01450   -0.02384    0.00709
 15 Pd    0.00351    0.00048    0.00033
 16 Au   -0.02963    0.00835    0.00771
 17 Pd    0.00615   -0.00720    0.01717
 18 Pd    0.02789    0.00096   -0.00785
 19 Pd   -0.00061    0.01241   -0.03497
 20 Pd    0.00055    0.03423    0.03995
 21 Pd   -0.00685    0.00493   -0.01820
 22 Pd   -0.01319   -0.00575   -0.01438
 23 Au    0.01724   -0.01030   -0.01188
 24 Pd   -0.00614    0.01106   -0.00087
 25 Pd   -0.00180    0.01190   -0.01637
 26 Pd    0.00476   -0.01116   -0.00228
 27 Pd    0.00379   -0.02063    0.02237
 28 Pd    0.00159   -0.01211   -0.00620
 29 Pd    0.00535   -0.00498    0.00229
 30 Au    0.00175   -0.00854    0.01956
 31 Pd   -0.00897   -0.01493    0.00750
 32 Pd    0.00651    0.00138   -0.02007
 33 Pd   -0.00933    0.00906    0.00441
 34 Pd    0.00765   -0.00589    0.01060
 35 Pd   -0.01589   -0.01217    0.04404
 36 Pd   -0.00392    0.01663    0.01980
 37 Au    0.03363   -0.00594   -0.01999
 38 Pd   -0.00625    0.01288   -0.00545
 39 Pd   -0.02489    0.00027   -0.01563
 40 Pd   -0.00249   -0.01294   -0.02492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.958809   -0.000475    9.871634    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978013    2.043530    9.987848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974378    2.015892   11.991738    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.983159   -0.009648   11.978243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960256    0.016939   13.986262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980342    2.034581   14.014283    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974613    2.020739   16.037776    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991785    0.029472   16.027203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.939643   -0.028910   18.042256    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992761    1.933027   18.163045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984342    4.008867   10.038474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000253    5.974929   10.003214    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977868    6.007648   11.983960    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985072    4.021616   11.990834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993753    3.995441   13.994396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990046    5.993453   13.987580    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.973546    5.996440   16.013974    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994472    3.981274   16.059428    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948279    4.028540   18.056389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992102    6.064509   18.052370    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994032    4.068098   19.821874    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.030673   -0.027773    9.998872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993739    2.035946    9.994442    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.014051    2.017936   11.982997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993007   -0.007673   11.979473    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.025174    0.006081   14.004334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998164    2.011481   14.015565    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014701    2.020356   16.030363    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984978    0.020695   16.012899    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.049519   -0.024154   18.041633    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984762    1.995786   18.131670    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002294    4.036475   10.007580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971213    5.987766   10.022794    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010215    6.006387   11.998548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992200    4.018250   12.011433    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994500    4.008911   14.002224    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986546    6.012293   13.974377    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.014805    5.996778   16.023478    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983692    3.986181   16.031938    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039685    4.022835   18.053493    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985051    6.015099   18.043828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 13:18:24  -118.119506  -3.42
iter:   2 13:19:27  -124.393157  -2.33  -2.44
iter:   3 13:20:24  -118.107032  -2.83  -1.85
iter:   4 13:21:28  -117.839599  -3.57  -2.55
iter:   5 13:22:33  -117.821909c -4.25  -3.15
iter:   6 13:23:37  -117.822223c -5.24  -3.56
iter:   7 13:24:41  -117.821928c -5.70  -3.70
iter:   8 13:25:42  -117.820675c -5.60  -3.77
iter:   9 13:26:40  -117.820721c -6.10  -3.97
iter:  10 13:27:43  -117.820675c -6.52  -4.14c
iter:  11 13:28:46  -117.820760c -6.66  -4.17c
iter:  12 13:29:46  -117.820751c -6.58  -4.31c
iter:  13 13:30:44  -117.820599c -6.94  -4.43c
iter:  14 13:31:44  -117.820814c -7.27  -4.63c
iter:  15 13:32:44  -117.820621c -7.13  -4.37c
iter:  16 13:33:40  -117.820638c -7.75c -4.91c

Converged after 16 iterations.

Dipole moment: (-0.716034, 1.162988, 0.160708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.483734
Potential:      +25.500298
External:        +0.000000
XC:             +61.393633
Entropy (-ST):   -2.276472
Local:           -3.092599
--------------------------
Free energy:   -118.958874
Extrapolated:  -117.820638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30436    1.41709
  0   307     -0.29737    1.38781
  0   308     -0.25602    1.19975
  0   309     -0.21220    0.98338

  1   306     -0.25861    1.21215
  1   307     -0.23706    1.10729
  1   308     -0.21571    1.00096
  1   309     -0.19512    0.89835


Fermi level: -0.21552

No gap

Forces in eV/Ang:
  0 Au    0.00035   -0.00034   -0.00243
  1 Pd    0.00234   -0.00347   -0.01716
  2 Pd    0.00125    0.00695   -0.00658
  3 Au   -0.00191   -0.00376   -0.00340
  4 Pd    0.00281    0.00884   -0.00138
  5 Pd    0.00001    0.00448    0.00751
  6 Pd   -0.01463   -0.00219    0.00964
  7 Au    0.00576   -0.00051   -0.00047
  8 Pd   -0.00178   -0.00332    0.00575
  9 Au   -0.00065    0.02698    0.01741
 10 Pd    0.00208    0.00309   -0.00679
 11 Pd   -0.00018    0.00545   -0.01127
 12 Pd   -0.00098   -0.00443    0.00856
 13 Pd   -0.00160    0.00073    0.00322
 14 Pd    0.00508   -0.01300    0.01444
 15 Pd    0.00149    0.00036    0.00554
 16 Au   -0.00564    0.00061   -0.00199
 17 Pd   -0.00166   -0.00351    0.00625
 18 Pd    0.02055   -0.00532   -0.00261
 19 Pd    0.00332   -0.00040   -0.01864
 20 Pd    0.00196    0.02273    0.00472
 21 Pd   -0.00394    0.00019   -0.01462
 22 Pd   -0.00348   -0.00316   -0.01152
 23 Au   -0.00271    0.00467   -0.00313
 24 Pd    0.00548   -0.00335   -0.00574
 25 Pd   -0.00209    0.00571   -0.00879
 26 Pd    0.00317   -0.00184    0.00512
 27 Pd    0.01409   -0.00902    0.01611
 28 Pd   -0.00289    0.00224    0.00036
 29 Pd    0.00224   -0.00609    0.00425
 30 Au    0.00242    0.00533    0.00773
 31 Pd   -0.00545   -0.00487    0.00883
 32 Pd    0.00242    0.00032   -0.00591
 33 Pd    0.00151   -0.00306    0.00127
 34 Pd    0.00033    0.00401    0.00750
 35 Pd   -0.00852   -0.01406    0.01320
 36 Pd    0.00009    0.00424   -0.00598
 37 Au    0.00443    0.00989   -0.01293
 38 Pd    0.00392   -0.01346    0.00243
 39 Pd   -0.02047   -0.00444   -0.00387
 40 Pd   -0.00278   -0.01480   -0.00912

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.005    21.005   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.809   105.809   1.3% ||
Hamiltonian:                                14.427     0.072   0.0% |
 Atomic:                                     3.068     1.933   0.0% |
  XC Correction:                             1.135     1.135   0.0% |
 Calculate atomic Hamiltonians:              7.547     7.547   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.679     3.679   0.0% |
LCAO initialization:                        91.299     0.401   0.0% |
 LCAO eigensolver:                           7.222     0.002   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.395     0.395   0.0% |
  Potential matrix:                          6.667     6.667   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              81.934    81.934   1.0% |
 Set positions (LCAO WFS):                   1.742     0.419   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.897     0.897   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.539     0.539   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                8072.691   265.460   3.2% ||
 Davidson:                                6941.750  1448.395  17.4% |------|
  Apply H:                                 575.404   563.880   6.8% |--|
   HMM T:                                   11.524    11.524   0.1% |
  Subspace diag:                          1146.288     0.042   0.0% |
   calc_h_matrix:                          799.676   211.971   2.5% ||
    Apply H:                               587.705   575.821   6.9% |--|
     HMM T:                                 11.884    11.884   0.1% |
   diagonalize:                             18.512    18.512   0.2% |
   rotate_psi:                             328.059   328.059   3.9% |-|
  calc. matrices:                         2527.416  1370.842  16.4% |------|
   Apply H:                               1156.574  1133.497  13.6% |----|
    HMM T:                                  23.077    23.077   0.3% |
  diagonalize:                             566.281   566.281   6.8% |--|
  rotate_psi:                              677.964   677.964   8.1% |--|
 Density:                                  518.450     0.008   0.0% |
  Atomic density matrices:                   1.662     1.662   0.0% |
  Mix:                                     199.520   199.520   2.4% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          317.122   317.114   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              319.528     1.717   0.0% |
  Atomic:                                   61.174    34.746   0.4% |
   XC Correction:                           26.428    26.428   0.3% |
  Calculate atomic Hamiltonians:           174.388   174.388   2.1% ||
  Communicate:                               0.101     0.101   0.0% |
  Poisson:                                   1.305     1.305   0.0% |
  XC 3D grid:                               80.843    80.843   1.0% |
 Orthonormalize:                            27.503     0.003   0.0% |
  calc_s_matrix:                             4.799     4.799   0.1% |
  inverse-cholesky:                          0.388     0.388   0.0% |
  projections:                              14.615    14.615   0.2% |
  rotate_psi_s:                              7.697     7.697   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      41.613    41.613   0.5% |
-------------------------------------------------------------------
Total:                                              8347.428 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:33:57 2023
