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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 10:11:21 2023
Arch:   x86_64
Pid:    97928
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: 182.31 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        |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    AuPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     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 Pd     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 Pd     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 Au     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 Au     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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     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 Au     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 Pd     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 Au     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 Pd     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 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 10:13:35  -152.128849
iter:   2 10:14:22  -145.111432  -1.26  -1.20
iter:   3 10:15:05  -157.912548  -1.44  -1.26
iter:   4 10:15:49  -136.062102  -1.53  -1.21
iter:   5 10:16:34  -126.108984  -0.68  -1.32
iter:   6 10:17:20  -121.749358  -1.67  -1.66
iter:   7 10:18:05  -120.495213  -2.19  -1.78
iter:   8 10:18:49  -120.065066  -1.91  -1.83
iter:   9 10:19:34  -118.249793  -2.52  -1.92
iter:  10 10:20:19  -117.978583  -2.76  -2.02
iter:  11 10:21:04  -117.657620  -2.73  -2.08
iter:  12 10:21:47  -117.470300  -3.16  -2.20
iter:  13 10:22:33  -117.339221  -2.75  -2.29
iter:  14 10:23:18  -117.422632c -3.40  -2.51
iter:  15 10:24:04  -117.327723c -3.63  -2.50
iter:  16 10:24:48  -117.273311c -3.56  -2.59
iter:  17 10:25:31  -117.258730c -4.11  -2.86
iter:  18 10:26:16  -117.260499c -4.22  -2.95
iter:  19 10:26:59  -117.255679c -4.65  -3.03
iter:  20 10:27:42  -117.254839c -4.76  -3.15
iter:  21 10:28:27  -117.269446c -4.62  -3.30
iter:  22 10:29:14  -117.252670c -5.10  -3.03
iter:  23 10:30:00  -117.253037c -5.66  -3.57
iter:  24 10:30:43  -117.252236c -6.28  -3.62
iter:  25 10:31:26  -117.252110c -5.78  -3.69
iter:  26 10:32:11  -117.252188c -5.94  -3.78
iter:  27 10:32:52  -117.252071c -5.75  -3.82
iter:  28 10:33:35  -117.252528c -6.22  -3.83
iter:  29 10:34:19  -117.252095c -6.73  -3.91
iter:  30 10:35:02  -117.252114c -6.71  -4.24c
iter:  31 10:35:39  -117.252002c -6.88  -4.33c
iter:  32 10:36:15  -117.252017c -7.08  -4.35c
iter:  33 10:36:55  -117.252036c -7.49c -4.61c

Converged after 33 iterations.

Dipole moment: (-5.336370, 0.164993, 0.077024) |e|*Ang

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

Kinetic:       -187.139870
Potential:      +17.315328
External:        +0.000000
XC:             +56.525686
Entropy (-ST):   -2.203718
Local:           -2.851321
--------------------------
Free energy:   -118.353895
Extrapolated:  -117.252036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31269    1.39516
  0   304     -0.28902    1.29090
  0   305     -0.27834    1.24133
  0   306     -0.25458    1.12671

  1   303     -0.26688    1.18663
  1   304     -0.25001    1.10416
  1   305     -0.23851    1.04700
  1   306     -0.21703    0.93969


Fermi level: -0.22911

No gap

Forces in eV/Ang:
  0 Pd    0.01173    0.13822    0.11532
  1 Pd    0.07961   -0.09180    0.18715
  2 Pd   -0.00324   -0.16404    0.05779
  3 Pd    0.12978    0.23900   -0.19482
  4 Pd    0.13543    0.41910    0.00343
  5 Pd    0.00335    0.02196   -0.03834
  6 Pd    0.06089   -0.04494   -0.08402
  7 Pd    0.00087   -0.02375    0.17212
  8 Pd    0.00251   -0.08656   -0.07907
  9 Au   -0.16127   -0.46551    0.39721
 10 Au   -0.00745   -0.18195   -0.46699
 11 Pd    0.20673    0.07125    0.01824
 12 Au    0.00150    0.22876   -0.29262
 13 Pd    0.28804   -0.22697   -0.10234
 14 Pd    0.10088   -0.41440    0.01514
 15 Au    0.17471    0.00644    0.18854
 16 Pd    0.22908    0.03887    0.31330
 17 Pd   -0.14164    0.04510   -0.17865
 18 Pd   -0.10931    0.10103    0.12510
 19 Pd   -0.11344    0.20981    0.03698
 20 Au   -0.12288    0.13044   -0.36674
 21 Pd   -0.01030    0.00355    0.24251
 22 Pd   -0.07623   -0.07615    0.18433
 23 Pd    0.00185   -0.01185   -0.05496
 24 Pd   -0.12781    0.22611   -0.24494
 25 Pd   -0.13840    0.28061   -0.19590
 26 Pd    0.01085    0.01006   -0.30010
 27 Pd   -0.06766   -0.18700   -0.22576
 28 Au   -0.00128    0.15135    0.30598
 29 Pd    0.00944   -0.10435   -0.07723
 30 Pd    0.10136   -0.12855    0.02420
 31 Pd    0.00188    0.00379    0.25912
 32 Pd   -0.20617    0.06957    0.02458
 33 Pd    0.00187    0.00410   -0.34027
 34 Pd   -0.29135   -0.22503   -0.11230
 35 Pd   -0.13267   -0.27913   -0.15494
 36 Au   -0.16947   -0.00589   -0.17588
 37 Pd   -0.21148    0.20084    0.15451
 38 Au    0.17871   -0.16191    0.20013
 39 Au    0.28644    0.16650    0.59011
 40 Pd    0.08674    0.11248    0.07267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989382    0.013822   10.011532    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001617    1.996268   10.018715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987885    1.989043   12.011226    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006634    0.023900   11.985966    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001752    0.041910   14.011237    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993991    2.007644   14.007061    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994298    2.000953   16.007940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993744   -0.002375   16.033554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988460   -0.008656   18.013882    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.977529    1.958896   18.061511    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987464    3.992699    9.953301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014330    6.023467   10.001824    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988359    6.039218   11.976185    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.022460    3.988198   11.995213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998297    3.969455   14.012409    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011128    6.016986   14.029749    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.011117    6.020229   16.047673    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979492    4.015405   15.998478    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977278    4.020998   18.034300    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982312    6.037323   18.025488    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.981369    4.023938   19.990563    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998074    0.000355   10.024251    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975139    1.997833   10.018433    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999289    2.004262   11.999952    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969981    0.022611   11.980953    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985264    0.028061   13.991305    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983847    2.006454   13.980885    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992338    1.986748   15.993766    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982633    0.015135   16.046940    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000048   -0.010435   18.014066    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992898    1.992592   18.024210    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999292    4.011273   10.025912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962145    6.023299   10.002458    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999290    6.016753   11.971421    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.953627    3.988392   11.994217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985837    3.982982   13.995401    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965815    6.015753   13.993307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.977956    6.036426   16.031793    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.000633    3.994704   16.036355    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.027748    4.027544   18.080800    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991435    6.027590   18.029057    ( 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 10:38:11  -125.568623  -1.43
iter:   2 10:39:08  -169.025752  -1.12  -1.78
iter:   3 10:40:02  -122.141908  -1.72  -1.38
iter:   4 10:40:43  -118.051814  -2.11  -1.98
iter:   5 10:41:24  -117.747054  -3.03  -2.32
iter:   6 10:42:24  -118.028427c -2.92  -2.45
iter:   7 10:43:09  -117.523757  -3.57  -2.27
iter:   8 10:43:49  -117.496542  -3.37  -2.71
iter:   9 10:44:31  -117.479901c -3.93  -2.83
iter:  10 10:45:11  -117.475587c -4.36  -2.97
iter:  11 10:45:48  -117.472968c -4.65  -3.07
iter:  12 10:46:24  -117.475137c -4.46  -3.18
iter:  13 10:47:05  -117.472132c -5.02  -3.15
iter:  14 10:47:47  -117.470514c -5.56  -3.39
iter:  15 10:48:28  -117.470129c -5.15  -3.46
iter:  16 10:49:12  -117.469913c -5.27  -3.64
iter:  17 10:49:54  -117.469764c -5.60  -3.81
iter:  18 10:50:37  -117.469930c -6.13  -3.88
iter:  19 10:51:20  -117.469379c -6.21  -3.90
iter:  20 10:52:04  -117.469504c -6.52  -3.79
iter:  21 10:52:45  -117.469446c -6.35  -4.13c
iter:  22 10:53:28  -117.469427c -6.84  -4.23c
iter:  23 10:54:11  -117.469443c -6.98  -4.28c
iter:  24 10:54:54  -117.469450c -6.97  -4.38c
iter:  25 10:55:36  -117.469762c -6.87  -4.49c
iter:  26 10:56:19  -117.469475c -7.44c -4.28c

Converged after 26 iterations.

Dipole moment: (-5.982909, -5.570606, 0.075189) |e|*Ang

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

Kinetic:       -192.929130
Potential:      +22.291441
External:        +0.000000
XC:             +57.149720
Entropy (-ST):   -2.211466
Local:           -2.875772
--------------------------
Free energy:   -118.575208
Extrapolated:  -117.469475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31236    1.38039
  0   304     -0.29302    1.29481
  0   305     -0.27974    1.23305
  0   306     -0.25342    1.10545

  1   303     -0.26570    1.16569
  1   304     -0.24533    1.06528
  1   305     -0.23695    1.02345
  1   306     -0.21502    0.91405


Fermi level: -0.23225

No gap

Forces in eV/Ang:
  0 Pd    0.01567    0.12274   -0.02451
  1 Pd    0.03831   -0.03175    0.01513
  2 Pd    0.01900    0.05370   -0.07889
  3 Pd    0.02781   -0.00312    0.00583
  4 Pd    0.01498   -0.01548    0.00765
  5 Pd    0.01688   -0.02236   -0.01267
  6 Pd    0.09258   -0.02017    0.06372
  7 Pd   -0.01267    0.04952    0.03552
  8 Pd   -0.03054   -0.05177    0.06738
  9 Au   -0.00122   -0.10281    0.19218
 10 Au    0.00179   -0.06879   -0.16298
 11 Pd    0.07255    0.00484   -0.02096
 12 Au    0.05471   -0.09294    0.00894
 13 Pd   -0.08229    0.02632   -0.06727
 14 Pd   -0.01389    0.03393   -0.16275
 15 Au   -0.05824    0.05018   -0.17338
 16 Pd   -0.04330    0.02651   -0.04939
 17 Pd    0.08446   -0.12341    0.20351
 18 Pd   -0.03721   -0.00694    0.08226
 19 Pd   -0.02285    0.09762    0.07771
 20 Au   -0.12204    0.09779   -0.20148
 21 Pd   -0.01397    0.04041    0.01433
 22 Pd   -0.03745   -0.02397    0.01135
 23 Pd   -0.01722   -0.03583   -0.03354
 24 Pd   -0.03330    0.01024   -0.02581
 25 Pd    0.00431    0.05061   -0.09805
 26 Pd   -0.02533   -0.02322   -0.05280
 27 Pd   -0.09297    0.08954    0.07345
 28 Au    0.01776   -0.05915   -0.13895
 29 Pd    0.00744   -0.03655    0.06077
 30 Pd    0.03834   -0.05174    0.08971
 31 Pd   -0.00494   -0.04046    0.03178
 32 Pd   -0.07338    0.00349   -0.02676
 33 Pd   -0.04842    0.03137   -0.00807
 34 Pd    0.07384    0.00640   -0.07477
 35 Pd    0.02595   -0.05055    0.04896
 36 Au    0.02292    0.01798    0.03291
 37 Pd    0.06431   -0.05049    0.06513
 38 Au   -0.08758    0.03938    0.00065
 39 Au    0.11950   -0.00771    0.18389
 40 Pd    0.05327    0.06704    0.06167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991272    0.029356   10.010700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007045    1.991359   10.023333    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989899    1.992273   12.003571    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011718    0.027358   11.983504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005531    0.046887   14.012123    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995878    2.005563   14.005075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005326    1.998047   16.013530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992380    0.002629   16.040149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985181   -0.015657   18.019948    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.974835    1.940328   18.088706    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987540    3.982333    9.928170    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025498    6.025126    9.999836    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994328    6.032753   11.972507    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018094    3.987453   11.986277    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998390    3.966557   13.994964    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007575    6.022542   14.013904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010052    6.023727   16.047283    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986421    4.002711   16.017754    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971498    4.021850   18.045227    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978027    6.051265   18.034519    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.966155    4.036638   19.962841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996392    0.004803   10.029662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969859    1.994019   10.022595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997448    2.000180   11.995434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964332    0.027316   11.974257    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983533    0.038019   13.977538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981267    2.004090   13.970380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.981160    1.993507   15.998161    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984543    0.011113   16.036701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001007   -0.016065   18.019443    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998674    1.984928   18.034343    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998785    4.006937   10.033482    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950895    6.024784    9.999940    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994058    6.020227   11.965137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.957022    3.985511   11.984308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986549    3.973054   13.998260    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965613    6.017613   13.994088    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981584    6.034130   16.041325    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.993955    3.996410   16.039605    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.045285    4.029351   18.110159    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998602    6.036663   18.036913    ( 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 10:57:24  -119.814793  -2.21
iter:   2 10:58:06  -138.391249  -1.62  -2.04
iter:   3 10:58:49  -119.174546  -2.16  -1.60
iter:   4 10:59:31  -117.609192  -2.68  -2.21
iter:   5 11:00:13  -117.553214  -3.47  -2.73
iter:   6 11:00:55  -117.565455c -3.75  -2.83
iter:   7 11:01:39  -117.523777c -4.43  -2.85
iter:   8 11:02:21  -117.520869c -4.63  -3.13
iter:   9 11:03:03  -117.517671c -4.76  -3.21
iter:  10 11:03:45  -117.516083c -5.27  -3.38
iter:  11 11:04:29  -117.516212c -5.46  -3.52
iter:  12 11:05:12  -117.515454c -5.44  -3.64
iter:  13 11:05:53  -117.515834c -6.04  -3.71
iter:  14 11:06:36  -117.515416c -6.28  -3.85
iter:  15 11:07:18  -117.515381c -5.90  -3.88
iter:  16 11:08:02  -117.515473c -6.42  -4.03c
iter:  17 11:08:48  -117.515232c -6.55  -4.03c
iter:  18 11:09:34  -117.515213c -6.58  -4.14c
iter:  19 11:10:19  -117.514885c -6.47  -4.23c
iter:  20 11:11:06  -117.515050c -7.32  -4.19c
iter:  21 11:11:53  -117.515029c -7.63c -4.55c

Converged after 21 iterations.

Dipole moment: (-6.069962, -7.010863, 0.071292) |e|*Ang

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

Kinetic:       -195.260462
Potential:      +24.144345
External:        +0.000000
XC:             +57.579065
Entropy (-ST):   -2.208744
Local:           -2.873605
--------------------------
Free energy:   -118.619401
Extrapolated:  -117.515029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31549    1.38162
  0   304     -0.29637    1.29711
  0   305     -0.28068    1.22401
  0   306     -0.25460    1.09716

  1   303     -0.26939    1.16977
  1   304     -0.24519    1.05038
  1   305     -0.23592    1.00408
  1   306     -0.21262    0.88805


Fermi level: -0.23510

No gap

Forces in eV/Ang:
  0 Pd    0.00936    0.02762    0.00364
  1 Pd    0.02397   -0.00251   -0.03870
  2 Pd    0.01307    0.02871   -0.04961
  3 Pd   -0.06073   -0.02908    0.00330
  4 Pd   -0.00800   -0.03152   -0.04525
  5 Pd   -0.01479    0.02174   -0.01078
  6 Pd   -0.00710    0.04706    0.04998
  7 Pd    0.03300   -0.01962   -0.01786
  8 Pd   -0.04825   -0.02637    0.05356
  9 Au    0.02413   -0.05332    0.13197
 10 Au    0.00023   -0.00421   -0.09533
 11 Pd   -0.00182   -0.00184   -0.03234
 12 Au   -0.03685   -0.02101   -0.08771
 13 Pd   -0.04883    0.02310   -0.03416
 14 Pd   -0.00407    0.03234    0.00415
 15 Au    0.01789   -0.03895    0.03837
 16 Pd    0.01968   -0.06127   -0.07150
 17 Pd    0.02983    0.01570    0.12030
 18 Pd   -0.08650   -0.01197   -0.04037
 19 Pd    0.00442    0.06222   -0.00918
 20 Au   -0.08467    0.07880   -0.04307
 21 Pd   -0.00971    0.02583   -0.05530
 22 Pd   -0.02412   -0.00138   -0.04012
 23 Pd   -0.01654    0.04686   -0.00332
 24 Pd    0.06555   -0.07949    0.01678
 25 Pd    0.01075   -0.03526    0.02771
 26 Pd    0.01666    0.01169    0.03766
 27 Pd    0.00322    0.01844    0.12687
 28 Au   -0.03728    0.04311   -0.07065
 29 Pd    0.04374   -0.00495    0.02498
 30 Pd    0.01649   -0.04725    0.00432
 31 Pd   -0.00472   -0.03462   -0.00736
 32 Pd    0.00379   -0.00266    0.00134
 33 Pd    0.01673   -0.02718    0.07070
 34 Pd    0.05393    0.06429   -0.03077
 35 Pd   -0.00638    0.04903    0.00505
 36 Au    0.00225   -0.01637   -0.03691
 37 Pd   -0.02840   -0.04676   -0.00304
 38 Au    0.00038   -0.02154    0.00029
 39 Au    0.09200   -0.01506    0.09387
 40 Pd    0.03538    0.03382    0.03602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993485    0.041174   10.011465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013277    1.988180   10.021394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992582    1.996696   11.993645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006710    0.026466   11.981662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007019    0.047423   14.006487    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994801    2.007629   14.002472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.009915    2.002735   16.022382    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996173    0.002214   16.041851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977177   -0.022992   18.029534    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975872    1.921741   18.121514    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987563    3.975838    9.900848    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.031706    6.026071    9.994665    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.992199    6.028214   11.957312    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011152    3.988890   11.976895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998471    3.967137   13.987399    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009314    6.019965   14.012688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013518    6.017375   16.039317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992866    3.999105   16.041939    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956535    4.021229   18.045675    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975947    6.067389   18.037752    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.946920    4.053944   19.941894    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994237    0.010382   10.026189    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963696    1.991597   10.020235    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.994372    2.004480   11.992545    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969733    0.020170   11.971941    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983362    0.039595   13.973645    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982352    2.004606   13.968755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.975941    1.998081   16.015952    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.980430    0.015881   16.024171    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007383   -0.019983   18.024880    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004192    1.974235   18.039831    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997924    4.000271   10.037555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.944917    6.025528    9.999077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993852    6.018237   11.969701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.964174    3.991483   11.974864    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985261    3.973347   13.999387    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964839    6.016257   13.988484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978257    6.027936   16.046296    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.991898    3.993386   16.042330    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.067543    4.029144   18.139987    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.007225    6.046122   18.045865    ( 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 11:13:02  -118.772786  -2.36
iter:   2 11:13:50  -127.846917  -1.95  -2.17
iter:   3 11:14:38  -118.278921  -2.35  -1.78
iter:   4 11:15:24  -117.608282  -3.05  -2.33
iter:   5 11:16:13  -117.561288  -3.71  -2.80
iter:   6 11:17:01  -117.555607c -4.36  -2.99
iter:   7 11:17:49  -117.548082c -4.95  -3.11
iter:   8 11:18:38  -117.545149c -4.60  -3.27
iter:   9 11:19:26  -117.544755c -5.21  -3.51
iter:  10 11:20:15  -117.544458c -5.55  -3.61
iter:  11 11:21:04  -117.545851c -5.68  -3.70
iter:  12 11:21:52  -117.544413c -5.71  -3.67
iter:  13 11:22:39  -117.544579c -6.21  -3.86
iter:  14 11:23:28  -117.544331c -6.41  -4.02c
iter:  15 11:24:16  -117.544268c -6.31  -4.06c
iter:  16 11:25:05  -117.544262c -6.46  -4.22c
iter:  17 11:25:53  -117.544147c -7.19  -4.36c
iter:  18 11:26:43  -117.544249c -7.19  -4.43c
iter:  19 11:27:31  -117.544188c -7.04  -4.48c
iter:  20 11:28:18  -117.544252c -7.67c -4.65c

Converged after 20 iterations.

Dipole moment: (-5.817126, -7.208177, 0.065299) |e|*Ang

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

Kinetic:       -198.633387
Potential:      +26.924802
External:        +0.000000
XC:             +58.133901
Entropy (-ST):   -2.204957
Local:           -2.867089
--------------------------
Free energy:   -118.646731
Extrapolated:  -117.544252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32342    1.39044
  0   304     -0.30242    1.29800
  0   305     -0.28571    1.22010
  0   306     -0.26052    1.09753

  1   303     -0.27783    1.18232
  1   304     -0.24988    1.04460
  1   305     -0.23859    0.98820
  1   306     -0.21374    0.86478


Fermi level: -0.24095

No gap

Forces in eV/Ang:
  0 Pd    0.00206   -0.00896   -0.02931
  1 Pd    0.00578    0.01371   -0.06139
  2 Pd   -0.01979    0.03188   -0.01772
  3 Pd   -0.01889   -0.03729    0.00949
  4 Pd    0.00114   -0.02109   -0.01923
  5 Pd   -0.00288    0.03163    0.02673
  6 Pd    0.01746   -0.00623    0.02737
  7 Pd   -0.00570    0.01924   -0.00995
  8 Pd   -0.02838   -0.00541   -0.01287
  9 Au    0.00696   -0.01910    0.04996
 10 Au    0.00183    0.00911   -0.05235
 11 Pd   -0.00622   -0.00238   -0.02996
 12 Au    0.00920   -0.01454   -0.05579
 13 Pd   -0.03092    0.02828   -0.01206
 14 Pd    0.01681    0.01436    0.05154
 15 Au   -0.00896   -0.05066    0.04048
 16 Pd   -0.01282   -0.01021   -0.03025
 17 Pd    0.01215    0.00835    0.07306
 18 Pd   -0.05033   -0.00880   -0.04357
 19 Pd    0.00901    0.01859   -0.02858
 20 Au   -0.05003    0.06277    0.04004
 21 Pd    0.00101   -0.00760   -0.02328
 22 Pd   -0.00930    0.00348   -0.03221
 23 Pd    0.02377    0.01060    0.04033
 24 Pd    0.01538   -0.00297    0.01175
 25 Pd   -0.00469   -0.00741    0.03407
 26 Pd    0.00501    0.03200    0.00488
 27 Pd   -0.00094    0.00390    0.07109
 28 Au    0.00321   -0.00602   -0.00622
 29 Pd    0.05182   -0.00739    0.01422
 30 Pd    0.00692   -0.03914    0.00212
 31 Pd   -0.00177    0.00122   -0.03460
 32 Pd   -0.00169   -0.00106   -0.03276
 33 Pd   -0.00588   -0.00770    0.01239
 34 Pd    0.02483    0.00138   -0.00748
 35 Pd   -0.00881    0.01002    0.00460
 36 Au    0.01428   -0.02671    0.01070
 37 Pd    0.01860   -0.03266    0.01507
 38 Au   -0.01647    0.00382   -0.01219
 39 Au    0.03418   -0.00157    0.04437
 40 Pd    0.00990    0.01714   -0.02432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995099    0.047979   10.007224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.017955    1.987850   10.012367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990909    2.003744   11.985506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003185    0.021538   11.981453    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008913    0.046375   14.001462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994340    2.013045   14.005181    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.016957    2.002831   16.031128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996447    0.006111   16.042761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968894   -0.028391   18.032305    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.976407    1.906430   18.148886    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987860    3.972111    9.875491    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.036011    6.026587    9.987541    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994111    6.023331   11.941105    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003342    3.993211   11.969199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001430    3.968007   13.988944    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.008234    6.012150   14.015701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013159    6.014144   16.032126    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998417    3.996432   16.066540    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.941280    4.020023   18.041588    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975377    6.080057   18.036496    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.928012    4.073604   19.933318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993179    0.012296   10.022906    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.958527    1.990211   10.015561    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996556    2.006921   11.996714    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972738    0.018491   11.970879    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981846    0.041841   13.974116    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983039    2.009390   13.965924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.971221    2.001455   16.034476    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.979751    0.016281   16.016898    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018281   -0.024124   18.030193    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.008902    1.961954   18.044513    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997206    3.996970   10.035900    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.939432    6.026135    9.993079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991729    6.017001   11.971257    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970886    3.992848   11.967638    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983197    3.972248   14.000784    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.966345    6.011887   13.987750    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.980175    6.020369   16.053017    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.987503    3.992792   16.042635    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.086004    4.029606   18.166254    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.013868    6.054705   18.047331    ( 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 11:29:28  -118.159981  -2.49
iter:   2 11:30:15  -120.071393  -2.42  -2.29
iter:   3 11:31:01  -118.611108  -2.64  -2.06
iter:   4 11:31:47  -117.593459  -3.40  -2.21
iter:   5 11:32:34  -117.564072  -4.15  -2.99
iter:   6 11:33:21  -117.560860c -4.72  -3.16
iter:   7 11:34:08  -117.558515c -4.63  -3.31
iter:   8 11:34:54  -117.558012c -5.30  -3.48
iter:   9 11:35:39  -117.560048c -5.64  -3.59
iter:  10 11:36:25  -117.558003c -5.75  -3.57
iter:  11 11:37:11  -117.558442c -5.66  -3.65
iter:  12 11:37:58  -117.558290c -6.09  -3.91
iter:  13 11:38:46  -117.558192c -6.40  -4.05c
iter:  14 11:39:34  -117.557948c -6.33  -4.14c
iter:  15 11:40:21  -117.557653c -6.46  -4.27c
iter:  16 11:41:05  -117.557954c -7.04  -4.25c
iter:  17 11:41:50  -117.557799c -7.24  -4.35c
iter:  18 11:42:37  -117.557826c -7.13  -4.58c
iter:  19 11:43:25  -117.557834c -7.70c -4.70c

Converged after 19 iterations.

Dipole moment: (-5.497336, -7.120826, 0.059741) |e|*Ang

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

Kinetic:       -201.827613
Potential:      +29.555106
External:        +0.000000
XC:             +58.690965
Entropy (-ST):   -2.201803
Local:           -2.875390
--------------------------
Free energy:   -118.658735
Extrapolated:  -117.557834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33084    1.39920
  0   304     -0.30744    1.29649
  0   305     -0.29072    1.21849
  0   306     -0.26564    1.09639

  1   303     -0.28647    1.19818
  1   304     -0.25518    1.04434
  1   305     -0.24030    0.97002
  1   306     -0.21678    0.85345


Fermi level: -0.24630

No gap

Forces in eV/Ang:
  0 Pd   -0.00202   -0.02177   -0.02574
  1 Pd    0.00400    0.01086   -0.01947
  2 Pd    0.00850    0.00555   -0.00009
  3 Pd    0.00165    0.01167    0.00515
  4 Pd    0.00053   -0.00276   -0.01780
  5 Pd   -0.00227    0.01709    0.01486
  6 Pd   -0.01145   -0.01048   -0.00173
  7 Pd    0.00689   -0.00184   -0.00417
  8 Pd    0.01075    0.00582   -0.02175
  9 Au    0.00326    0.02696    0.01633
 10 Au   -0.00273    0.01433   -0.01527
 11 Pd   -0.00536   -0.00161   -0.03656
 12 Au   -0.01510    0.00271   -0.00624
 13 Pd    0.00721   -0.01341   -0.00604
 14 Pd    0.01229   -0.00364    0.05814
 15 Au    0.00453   -0.01777    0.04413
 16 Pd   -0.00195    0.00791    0.00654
 17 Pd    0.00292    0.00968    0.03951
 18 Pd   -0.00331   -0.00596   -0.01852
 19 Pd    0.00617   -0.00856   -0.03225
 20 Au   -0.02004    0.03392    0.03747
 21 Pd    0.00128   -0.00934    0.00527
 22 Pd   -0.00301    0.00586   -0.02665
 23 Pd   -0.01533   -0.00069    0.01010
 24 Pd    0.00437   -0.00492    0.01188
 25 Pd   -0.00966   -0.01781    0.04332
 26 Pd    0.01360    0.01247    0.03369
 27 Pd    0.01935   -0.01221    0.02693
 28 Au    0.00489    0.00803   -0.01610
 29 Pd    0.02263   -0.00460    0.00538
 30 Pd   -0.00296   -0.00511   -0.00582
 31 Pd   -0.00047    0.00991   -0.02487
 32 Pd    0.00252   -0.00103   -0.02449
 33 Pd    0.01035   -0.00516    0.00340
 34 Pd   -0.00082    0.01031   -0.00107
 35 Pd   -0.01035    0.00351    0.00428
 36 Au    0.00853   -0.00752   -0.02360
 37 Pd    0.00270    0.00411    0.00324
 38 Au   -0.01276   -0.02973   -0.00238
 39 Au   -0.02419   -0.00271    0.02448
 40 Pd   -0.00613   -0.01761   -0.02461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995356    0.047873   10.002901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019882    1.988842   10.008039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991791    2.006452   11.982955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002758    0.021900   11.982049    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009546    0.045730   13.998092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994063    2.016247   14.007500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017849    2.001456   16.033450    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997336    0.007104   16.042749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968060   -0.029365   18.030840    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.976924    1.905324   18.158968    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987596    3.972449    9.866285    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.036952    6.026557    9.981150    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.993018    6.021845   11.936552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001823    3.992682   11.966082    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003528    3.967966   13.995230    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.008169    6.008538   14.020590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.012586    6.014527   16.030894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000731    3.996074   16.078812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936976    4.018957   18.039004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975810    6.082785   18.032815    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.920098    4.083212   19.934242    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992967    0.011939   10.022920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956624    1.990414   10.011256    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.994939    2.007169   11.998596    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973770    0.017490   11.971880    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980318    0.040536   13.978831    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984722    2.011843   13.969071    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.971817    2.001397   16.042746    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.980284    0.017019   16.012061    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023678   -0.025961   18.032575    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.009954    1.958037   18.045580    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996939    3.997077   10.032747    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.937872    6.026185    9.988474    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992190    6.016287   11.972004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972904    3.994562   11.965189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981607    3.972043   14.002000    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.967891    6.010095   13.984772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981348    6.018758   16.055488    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984259    3.989168   16.042471    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.088318    4.029323   18.177024    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.015110    6.055054   18.045182    ( 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 11:44:34  -117.850572  -3.16
iter:   2 11:45:20  -122.757935  -2.39  -2.44
iter:   3 11:46:06  -117.745879  -2.85  -1.89
iter:   4 11:46:52  -117.573190  -3.61  -2.66
iter:   5 11:47:39  -117.563417c -4.38  -3.24
iter:   6 11:48:26  -117.562447c -5.03  -3.40
iter:   7 11:49:14  -117.561596c -5.61  -3.67
iter:   8 11:50:01  -117.561153c -5.55  -3.73
iter:   9 11:50:48  -117.561103c -6.00  -3.84
iter:  10 11:51:36  -117.561646c -6.12  -3.96
iter:  11 11:52:24  -117.561179c -6.64  -4.09c
iter:  12 11:53:10  -117.561548c -6.60  -4.17c
iter:  13 11:53:57  -117.561394c -6.78  -4.16c
iter:  14 11:54:44  -117.561326c -7.10  -4.37c
iter:  15 11:55:32  -117.561203c -7.11  -4.47c
iter:  16 11:56:21  -117.561099c -7.22  -4.62c
iter:  17 11:57:08  -117.561224c -7.82c -4.64c

Converged after 17 iterations.

Dipole moment: (-5.424380, -6.935681, 0.060591) |e|*Ang

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

Kinetic:       -203.161287
Potential:      +30.646319
External:        +0.000000
XC:             +58.928594
Entropy (-ST):   -2.201366
Local:           -2.874167
--------------------------
Free energy:   -118.661907
Extrapolated:  -117.561224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33395    1.40383
  0   304     -0.30961    1.29723
  0   305     -0.29286    1.21913
  0   306     -0.26792    1.09772

  1   303     -0.28975    1.20429
  1   304     -0.25737    1.04527
  1   305     -0.24107    0.96379
  1   306     -0.21909    0.85493


Fermi level: -0.24831

No gap

Forces in eV/Ang:
  0 Pd   -0.00158   -0.01560   -0.01446
  1 Pd   -0.00312    0.00346   -0.01416
  2 Pd   -0.00246   -0.00256   -0.00197
  3 Pd    0.00149   -0.00074   -0.00374
  4 Pd    0.00945    0.00385   -0.00825
  5 Pd    0.00304    0.00230    0.01605
  6 Pd   -0.00196   -0.00849   -0.00190
  7 Pd    0.00544    0.00582    0.00892
  8 Pd    0.01426    0.00891   -0.01517
  9 Au    0.00109    0.01572   -0.00150
 10 Au   -0.00246    0.01024   -0.00483
 11 Pd   -0.00642    0.00057   -0.01709
 12 Au    0.01439    0.00273   -0.00018
 13 Pd    0.00845    0.00299    0.00013
 14 Pd    0.00806   -0.00117    0.02515
 15 Au    0.00123   -0.00672    0.00810
 16 Pd   -0.01013    0.00347    0.01253
 17 Pd   -0.00063    0.00091    0.00063
 18 Pd    0.00596   -0.00181   -0.00117
 19 Pd    0.00228   -0.00885   -0.01141
 20 Au   -0.01687    0.02697    0.02733
 21 Pd    0.00183   -0.00633    0.00594
 22 Pd    0.00121    0.00284   -0.00880
 23 Pd    0.00696   -0.00209   -0.00044
 24 Pd   -0.00507    0.01902   -0.00367
 25 Pd   -0.00492   -0.00413    0.01275
 26 Pd   -0.00013    0.00073   -0.00493
 27 Pd    0.00388   -0.01382    0.00043
 28 Au    0.00557   -0.00471    0.00340
 29 Pd    0.00370   -0.00007    0.00211
 30 Pd   -0.00364    0.00262    0.00020
 31 Pd    0.00206    0.00884   -0.01829
 32 Pd    0.00293    0.00168   -0.02054
 33 Pd   -0.00852   -0.00237   -0.00836
 34 Pd   -0.01014   -0.01481   -0.00085
 35 Pd   -0.00358   -0.00111    0.00328
 36 Au   -0.00039   -0.00982   -0.00216
 37 Pd    0.01152    0.00661   -0.00144
 38 Au   -0.00773   -0.00472    0.01013
 39 Au   -0.01894    0.00010    0.01110
 40 Pd   -0.00750   -0.01953   -0.02144

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.258    21.258   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.268    89.268   1.4% ||
Hamiltonian:                                14.297     0.076   0.0% |
 Atomic:                                     2.894     2.028   0.0% |
  XC Correction:                             0.866     0.866   0.0% |
 Calculate atomic Hamiltonians:              7.388     7.388   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.861     3.861   0.1% |
LCAO initialization:                        71.173     0.497   0.0% |
 LCAO eigensolver:                           5.432     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.321     0.321   0.0% |
  Potential matrix:                          4.990     4.990   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              63.664    63.664   1.0% |
 Set positions (LCAO WFS):                   1.580     0.271   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.822     0.822   0.0% |
  ST tci:                                    0.372     0.372   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.654     0.654   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6127.259   289.529   4.5% |-|
 Davidson:                                5039.994   910.630  14.3% |-----|
  Apply H:                                 492.468   479.998   7.5% |--|
   HMM T:                                   12.470    12.470   0.2% |
  Subspace diag:                           860.099     0.039   0.0% |
   calc_h_matrix:                          637.030   140.288   2.2% ||
    Apply H:                               496.743   483.708   7.6% |--|
     HMM T:                                 13.035    13.035   0.2% |
   diagonalize:                             22.309    22.309   0.4% |
   rotate_psi:                             200.721   200.721   3.2% ||
  calc. matrices:                         1856.702   870.750  13.7% |----|
   Apply H:                                985.952   960.682  15.1% |-----|
    HMM T:                                  25.270    25.270   0.4% |
  diagonalize:                             512.518   512.518   8.1% |--|
  rotate_psi:                              407.578   407.578   6.4% |--|
 Density:                                  512.516     0.007   0.0% |
  Atomic density matrices:                   1.404     1.404   0.0% |
  Mix:                                     198.560   198.560   3.1% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          312.429   312.421   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              266.110     1.767   0.0% |
  Atomic:                                   34.781    18.561   0.3% |
   XC Correction:                           16.220    16.220   0.3% |
  Calculate atomic Hamiltonians:           149.995   149.995   2.4% ||
  Communicate:                               1.489     1.489   0.0% |
  Poisson:                                   1.116     1.116   0.0% |
  XC 3D grid:                               76.961    76.961   1.2% |
 Orthonormalize:                            19.110     0.003   0.0% |
  calc_s_matrix:                             3.455     3.455   0.1% |
  inverse-cholesky:                          0.273     0.273   0.0% |
  projections:                              10.393    10.393   0.2% |
  rotate_psi_s:                              4.986     4.986   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.916    39.916   0.6% |
-------------------------------------------------------------------
Total:                                              6363.864 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:57:25 2023
