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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 10:33:05 2023
Arch:   x86_64
Pid:    80358
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: 184.64 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Au     Pd  |  
 |    |                   |  
 |    AuPd      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 Au     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 Pd     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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 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 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 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Pd     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 10:35:42  -151.997664
iter:   2 10:36:34  -141.515910  -1.27  -1.20
iter:   3 10:37:21  -135.085533  -1.55  -1.28
iter:   4 10:38:13  -145.932275  -0.72  -1.32
iter:   5 10:39:05  -126.104724  -1.20  -1.42
iter:   6 10:39:52  -120.941048  -1.98  -1.70
iter:   7 10:40:47  -119.290945  -2.06  -1.85
iter:   8 10:41:39  -118.193429  -2.35  -1.88
iter:   9 10:42:26  -117.928859  -2.76  -2.00
iter:  10 10:43:20  -117.570433  -2.76  -2.06
iter:  11 10:44:13  -117.361376  -2.93  -2.19
iter:  12 10:45:00  -117.213682  -2.67  -2.30
iter:  13 10:45:52  -117.188959c -3.31  -2.43
iter:  14 10:46:45  -117.161946c -3.85  -2.52
iter:  15 10:47:32  -117.208046c -3.26  -2.54
iter:  16 10:48:24  -117.130797c -3.84  -2.57
iter:  17 10:49:18  -117.113082c -4.16  -2.74
iter:  18 10:50:04  -117.111051c -4.21  -2.91
iter:  19 10:50:57  -117.109053c -4.50  -3.01
iter:  20 10:51:49  -117.108919c -5.37  -3.10
iter:  21 10:52:37  -117.107677c -4.67  -3.13
iter:  22 10:53:29  -117.134402c -4.75  -3.26
iter:  23 10:54:22  -117.106900c -4.90  -2.92
iter:  24 10:55:08  -117.106283c -5.22  -3.41
iter:  25 10:56:00  -117.105846c -5.49  -3.59
iter:  26 10:56:52  -117.105695c -6.27  -3.78
iter:  27 10:57:39  -117.105479c -5.75  -3.78
iter:  28 10:58:29  -117.105538c -6.17  -4.02c
iter:  29 10:59:21  -117.105862c -6.54  -3.95
iter:  30 11:00:09  -117.105573c -6.50  -3.91
iter:  31 11:01:02  -117.105570c -7.14  -4.56c
iter:  32 11:01:55  -117.105572c -7.61c -4.74c

Converged after 32 iterations.

Dipole moment: (-3.861822, -0.024843, 0.065735) |e|*Ang

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

Kinetic:       -186.022890
Potential:      +16.206206
External:        +0.000000
XC:             +56.656411
Entropy (-ST):   -2.198914
Local:           -2.845842
--------------------------
Free energy:   -118.205029
Extrapolated:  -117.105572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33988    1.48378
  0   304     -0.30842    1.35453
  0   305     -0.26731    1.16356
  0   306     -0.23769    1.01698

  1   303     -0.27851    1.21751
  1   304     -0.25604    1.10827
  1   305     -0.23530    1.00503
  1   306     -0.22836    0.97034


Fermi level: -0.23430

No gap

Forces in eV/Ang:
  0 Pd   -0.00071    0.13390    0.11368
  1 Pd    0.08027   -0.08657    0.15151
  2 Pd   -0.00027   -0.29359   -0.08915
  3 Pd    0.12581    0.01051   -0.19321
  4 Pd   -0.11168   -0.00420    0.11232
  5 Au   -0.19435   -0.35771   -0.20759
  6 Pd   -0.41989   -0.30623   -0.07966
  7 Pd    0.00596   -0.24416    0.17292
  8 Pd   -0.11924   -0.10196   -0.21749
  9 Au    0.15312   -0.63903    0.61335
 10 Au    0.15840   -0.18200   -0.63332
 11 Pd    0.20016    0.07945    0.04424
 12 Au    0.17347    0.39654    0.06307
 13 Pd    0.17695    0.00099   -0.27661
 14 Pd   -0.13230    0.00507    0.12679
 15 Pd   -0.01669    0.28602    0.00279
 16 Pd   -0.15766    0.30439   -0.06469
 17 Au    0.05369    0.38628   -0.08188
 18 Au   -0.62532    0.14471    0.57082
 19 Pd    0.10090    0.35144    0.12278
 20 Au    0.12038    0.13533   -0.31932
 21 Pd   -0.00319   -0.00566    0.22418
 22 Pd   -0.05920   -0.19391    0.03140
 23 Pd   -0.00896   -0.24934   -0.32009
 24 Pd   -0.13612    0.13116   -0.06002
 25 Pd    0.14007   -0.15309   -0.04272
 26 Pd    0.14547   -0.26055    0.11922
 27 Pd    0.41691   -0.29628    0.15885
 28 Pd   -0.00769    0.01009    0.05686
 29 Pd    0.11645   -0.10053   -0.18974
 30 Pd   -0.09664   -0.12746   -0.19740
 31 Pd   -0.13332    0.00784    0.08700
 32 Pd   -0.19365    0.19164   -0.07557
 33 Pd   -0.12633    0.25319   -0.19260
 34 Au   -0.22263   -0.17215   -0.11415
 35 Au    0.20605    0.17560    0.00087
 36 Pd    0.00341    0.25982    0.28139
 37 Pd    0.15299    0.28666    0.16619
 38 Pd   -0.01811   -0.00623    0.21668
 39 Pd    0.36692    0.10733    0.15267
 40 Pd   -0.10298    0.12199   -0.22506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988138    0.013390   10.011368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001684    1.996790   10.015151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988182    1.976088   11.996533    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006238    0.001051   11.986127    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977041   -0.000420   14.022126    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.974222    1.969676   13.990136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.946221    1.974825   16.008376    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994253   -0.024416   16.033634    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976286   -0.010196   18.000041    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.008968    1.941544   18.083124    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.004049    3.992695    9.936668    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013673    6.024287   10.004424    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005556    6.055996   12.011754    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011351    4.010994   11.977786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974979    4.011402   14.023573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991987    6.044944   14.011173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972443    6.046781   16.009873    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.999026    4.049523   16.008154    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.925677    4.025365   18.078872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003746    6.051487   18.034068    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.005694    4.024428   19.995305    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998785   -0.000566   10.022418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976842    1.986056   10.003140    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998208    1.980513   11.973439    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969150    0.013116   11.999445    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013111   -0.015309   14.006623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997309    1.979393   14.022817    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.040795    1.975819   16.032227    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981992    0.001009   16.022029    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010749   -0.010053   18.002815    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.973097    1.992701   18.002049    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985772    4.011679   10.008700    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963397    6.035506    9.992443    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986471    6.041661   11.986187    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960499    3.993679   11.994032    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.019709    4.028455   14.010982    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983103    6.042324   14.039034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014403    6.045008   16.032961    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980951    4.010272   16.038010    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035795    4.021628   18.037057    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972463    6.028542   17.999283    ( 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 11:03:29  -123.306811  -1.30
iter:   2 11:04:30  -119.496180  -1.83  -1.85
iter:   3 11:05:17  -126.080927  -2.03  -2.04
iter:   4 11:06:12  -117.781549  -2.44  -1.75
iter:   5 11:07:07  -117.527554  -2.94  -2.38
iter:   6 11:07:59  -117.436506  -2.97  -2.55
iter:   7 11:08:47  -117.419663c -3.49  -2.74
iter:   8 11:09:41  -117.416096c -4.02  -2.86
iter:   9 11:10:35  -117.414418c -4.60  -2.93
iter:  10 11:11:22  -117.402636c -4.40  -2.95
iter:  11 11:12:15  -117.402937c -4.43  -3.13
iter:  12 11:13:08  -117.405083c -5.01  -3.27
iter:  13 11:13:55  -117.402218c -5.12  -3.26
iter:  14 11:14:45  -117.401784c -5.08  -3.46
iter:  15 11:15:38  -117.402224c -5.37  -3.63
iter:  16 11:16:30  -117.401460c -5.54  -3.52
iter:  17 11:17:26  -117.401229c -5.96  -3.77
iter:  18 11:18:24  -117.401090c -6.29  -3.87
iter:  19 11:19:20  -117.401102c -6.29  -3.96
iter:  20 11:20:12  -117.400905c -6.45  -3.96
iter:  21 11:21:10  -117.401022c -6.76  -4.16c
iter:  22 11:22:06  -117.400902c -6.80  -4.16c
iter:  23 11:22:57  -117.400982c -6.88  -4.29c
iter:  24 11:23:53  -117.400987c -7.19  -4.46c
iter:  25 11:24:51  -117.400986c -7.19  -4.51c
iter:  26 11:25:47  -117.401013c -7.27  -4.51c
iter:  27 11:26:39  -117.400973c -7.82c -4.56c

Converged after 27 iterations.

Dipole moment: (-3.505365, 1.461684, 0.061539) |e|*Ang

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

Kinetic:       -193.996637
Potential:      +23.000411
External:        +0.000000
XC:             +57.590756
Entropy (-ST):   -2.209163
Local:           -2.890922
--------------------------
Free energy:   -118.505554
Extrapolated:  -117.400973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34595    1.47796
  0   304     -0.31271    1.34007
  0   305     -0.27040    1.14162
  0   306     -0.24907    1.03594

  1   303     -0.28979    1.23509
  1   304     -0.26198    1.10016
  1   305     -0.23701    0.97564
  1   306     -0.23433    0.96227


Fermi level: -0.24188

No gap

Forces in eV/Ang:
  0 Pd   -0.01250    0.05456   -0.02776
  1 Pd    0.03128   -0.06825    0.00004
  2 Pd   -0.04849    0.04064   -0.07221
  3 Pd    0.05516    0.00766   -0.05824
  4 Pd   -0.04001   -0.01692    0.01525
  5 Au    0.09785    0.04932    0.11260
  6 Pd    0.12447    0.07394    0.15750
  7 Pd    0.02237    0.03967    0.04510
  8 Pd   -0.11371   -0.06431   -0.03924
  9 Au   -0.00842   -0.08918    0.14864
 10 Au   -0.00419   -0.00222   -0.19945
 11 Pd    0.04580    0.03878   -0.05891
 12 Au   -0.09942   -0.14508   -0.09193
 13 Pd   -0.04039    0.00200   -0.01011
 14 Pd   -0.04604    0.02335   -0.05315
 15 Pd    0.03769    0.08838   -0.03976
 16 Pd   -0.01967   -0.02228    0.05975
 17 Au   -0.06078   -0.15520    0.24294
 18 Au   -0.07990   -0.00605    0.20859
 19 Pd   -0.00497    0.09948    0.08464
 20 Au    0.09006    0.10546   -0.30270
 21 Pd    0.00826   -0.00836   -0.05483
 22 Pd    0.00055   -0.08536   -0.06924
 23 Pd   -0.02040   -0.02516    0.05018
 24 Pd   -0.02320   -0.02091    0.00244
 25 Pd    0.01107    0.00272   -0.01952
 26 Pd   -0.03698   -0.02180   -0.06097
 27 Pd   -0.12291    0.02217   -0.02806
 28 Pd   -0.02482   -0.03567    0.01301
 29 Pd    0.13392   -0.08824    0.03089
 30 Pd   -0.03965   -0.12749    0.01935
 31 Pd   -0.05056    0.01370   -0.03158
 32 Pd   -0.00951    0.04357    0.02277
 33 Pd    0.03229    0.02609    0.01669
 34 Au    0.17435    0.07399   -0.10825
 35 Au   -0.02730   -0.06127    0.02443
 36 Pd    0.02280    0.02046   -0.03716
 37 Pd    0.03115    0.03891    0.03587
 38 Pd    0.00250    0.02212    0.04718
 39 Pd    0.08685    0.01055    0.03044
 40 Pd   -0.06979    0.14480   -0.04102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986786    0.021107   10.009968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006157    1.988261   10.017260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982973    1.976370   11.987542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.013907    0.002020   11.977190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971194   -0.002294   14.025324    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982024    1.969999   13.999338    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.953746    1.978505   16.024176    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996737   -0.023551   16.040878    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962423   -0.018517   17.992806    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.010193    1.923091   18.107604    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005801    3.989927    9.906457    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.021371    6.029555    9.998715    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997295    6.045934   12.002762    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009475    4.011222   11.972856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968199    4.013979   14.019630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995801    6.058406   14.006944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968140    6.048620   16.015388    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993247    4.038232   16.033094    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.908410    4.026727   18.109196    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004616    6.067049   18.044860    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.017034    4.037628   19.958374    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999627   -0.001542   10.019647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976079    1.974198    9.996144    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.995894    1.974347   11.974377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964768    0.012694   11.998873    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016246   -0.017144   14.003934    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995361    1.973432   14.017929    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.033395    1.974081   16.031422    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979221   -0.002680   16.024216    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.026743   -0.020923   18.003494    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967498    1.977244   18.001383    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978492    4.013258   10.006519    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959685    6.042847    9.993837    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988181    6.047980   11.985302    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976121    3.999230   11.980826    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.019642    4.024319   14.013616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985597    6.048131   14.038956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.019873    6.053169   16.039122    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980968    4.012559   16.046086    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050217    4.024252   18.042446    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963541    6.045780   17.991753    ( 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 11:28:01  -119.023965  -2.23
iter:   2 11:28:57  -128.450767  -1.88  -2.12
iter:   3 11:29:54  -118.400771  -2.24  -1.74
iter:   4 11:30:51  -117.552183  -2.95  -2.27
iter:   5 11:31:43  -117.503725  -3.57  -2.71
iter:   6 11:32:39  -117.473454c -4.28  -2.80
iter:   7 11:33:37  -117.462535c -4.41  -3.05
iter:   8 11:34:34  -117.460835c -4.51  -3.24
iter:   9 11:35:28  -117.459534c -5.12  -3.37
iter:  10 11:36:26  -117.460223c -5.39  -3.50
iter:  11 11:37:23  -117.459061c -5.61  -3.51
iter:  12 11:38:21  -117.458932c -5.56  -3.70
iter:  13 11:39:14  -117.458993c -6.10  -3.79
iter:  14 11:40:10  -117.458888c -6.21  -3.91
iter:  15 11:41:08  -117.458923c -6.03  -3.96
iter:  16 11:42:05  -117.458751c -6.45  -4.05c
iter:  17 11:42:58  -117.458799c -6.63  -4.16c
iter:  18 11:43:56  -117.458703c -6.81  -4.13c
iter:  19 11:44:52  -117.458597c -6.84  -4.34c
iter:  20 11:45:47  -117.458625c -7.58c -4.51c

Converged after 20 iterations.

Dipole moment: (-3.336021, 2.305517, 0.056286) |e|*Ang

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

Kinetic:       -196.230050
Potential:      +24.772495
External:        +0.000000
XC:             +57.983904
Entropy (-ST):   -2.207391
Local:           -2.881278
--------------------------
Free energy:   -118.562320
Extrapolated:  -117.458625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34949    1.47664
  0   304     -0.31642    1.33927
  0   305     -0.27367    1.13863
  0   306     -0.25577    1.04995

  1   303     -0.29675    1.24954
  1   304     -0.26524    1.09704
  1   305     -0.23782    0.96030
  1   306     -0.23563    0.94935


Fermi level: -0.24577

No gap

Forces in eV/Ang:
  0 Pd   -0.00275   -0.00056   -0.01589
  1 Pd    0.01470   -0.02151   -0.01548
  2 Pd    0.02503    0.03828   -0.00100
  3 Pd   -0.06450   -0.00701    0.02111
  4 Pd    0.03289    0.02835   -0.02383
  5 Au   -0.03315    0.03943    0.03134
  6 Pd    0.05767    0.07111    0.07919
  7 Pd    0.00219    0.02793    0.02916
  8 Pd   -0.05597   -0.02568    0.01982
  9 Au    0.00876   -0.09818    0.08091
 10 Au    0.02019   -0.00486   -0.13227
 11 Pd   -0.00515    0.01561   -0.03297
 12 Au    0.02454   -0.03140   -0.08238
 13 Pd   -0.04814    0.00277    0.00847
 14 Pd    0.04076   -0.01032    0.02753
 15 Pd   -0.00438   -0.04222    0.03104
 16 Pd    0.06125   -0.09921    0.03154
 17 Au   -0.04743   -0.00988    0.14948
 18 Au   -0.10379    0.00859    0.09223
 19 Pd   -0.01530    0.08286   -0.00809
 20 Au    0.08857    0.08453   -0.11504
 21 Pd    0.01844    0.00001   -0.08198
 22 Pd   -0.02199   -0.02622   -0.04471
 23 Pd    0.03524    0.07504    0.03211
 24 Pd    0.02780   -0.01781   -0.00258
 25 Pd   -0.00517    0.01340    0.01157
 26 Pd    0.00094    0.03749   -0.00570
 27 Pd   -0.06792    0.02897    0.02733
 28 Pd    0.00039    0.06020   -0.08189
 29 Pd    0.04375   -0.00744    0.07119
 30 Pd   -0.02785   -0.06582    0.02060
 31 Pd   -0.00677   -0.00399    0.00783
 32 Pd   -0.00278    0.02646   -0.01838
 33 Pd    0.03334   -0.06905    0.03661
 34 Au   -0.00201   -0.00758   -0.06744
 35 Au   -0.00934    0.01864    0.00298
 36 Pd   -0.01468   -0.04935   -0.03912
 37 Pd   -0.07991   -0.08039   -0.05092
 38 Pd    0.02182   -0.02292    0.01050
 39 Pd    0.07788   -0.00799   -0.02857
 40 Pd   -0.00863    0.03950    0.04059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985650    0.026057   10.007628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011329    1.979868   10.017107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984028    1.980233   11.982006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009050    0.001540   11.974296    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972308    0.000996   14.024194    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979707    1.973597   14.007470    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.963474    1.989063   16.043986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998424   -0.020600   16.050376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.945739   -0.027545   17.990441    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013270    1.893834   18.137229    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.010932    3.986420    9.865852    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026088    6.035279    9.991007    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997912    6.038694   11.985941    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002434    4.011771   11.969557    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969868    4.013806   14.022645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997027    6.061144   14.009453    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974052    6.036688   16.022630    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.983371    4.033542   16.068401    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.879025    4.029790   18.143322    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003472    6.090385   18.050207    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.037352    4.058421   19.919097    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002853   -0.002097   10.007327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971906    1.962561    9.985878    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999968    1.980713   11.977457    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.965706    0.010704   11.997748    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018119   -0.017174   14.003969    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995520    1.974118   14.015337    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.022154    1.975443   16.036294    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977762    0.004601   16.013326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042673   -0.028512   18.013317    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959614    1.958162   18.002748    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.972663    4.013541   10.007183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.955913    6.052120    9.991235    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993248    6.042632   11.989019    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982462    3.999771   11.962782    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.019666    4.026231   14.015466    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984707    6.045556   14.034984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011707    6.047308   16.035822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984165    4.010237   16.053501    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.072305    4.025191   18.042041    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956780    6.061760   17.992335    ( 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 11:47:13  -118.811383  -2.26
iter:   2 11:48:07  -127.831407  -1.93  -2.16
iter:   3 11:49:04  -118.379901  -2.28  -1.76
iter:   4 11:50:04  -117.599955  -2.99  -2.29
iter:   5 11:51:01  -117.519430  -3.64  -2.72
iter:   6 11:51:54  -117.508112c -4.52  -2.96
iter:   7 11:52:51  -117.503418c -4.62  -3.12
iter:   8 11:53:49  -117.501527c -4.55  -3.26
iter:   9 11:54:47  -117.500496c -5.17  -3.44
iter:  10 11:55:39  -117.501028c -5.33  -3.58
iter:  11 11:56:36  -117.500517c -5.67  -3.58
iter:  12 11:57:33  -117.500343c -5.66  -3.79
iter:  13 11:58:32  -117.500152c -6.18  -3.73
iter:  14 11:59:27  -117.500050c -6.17  -3.94
iter:  15 12:00:24  -117.500038c -6.23  -4.03c
iter:  16 12:01:22  -117.499932c -6.67  -4.16c
iter:  17 12:02:19  -117.499857c -6.44  -4.26c
iter:  18 12:03:12  -117.499898c -7.05  -4.46c
iter:  19 12:04:09  -117.499828c -7.24  -4.53c
iter:  20 12:05:05  -117.499854c -7.58c -4.65c

Converged after 20 iterations.

Dipole moment: (-3.196208, 2.339100, 0.047750) |e|*Ang

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

Kinetic:       -200.118055
Potential:      +27.969694
External:        +0.000000
XC:             +58.618828
Entropy (-ST):   -2.201129
Local:           -2.869757
--------------------------
Free energy:   -118.600419
Extrapolated:  -117.499854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35726    1.47485
  0   304     -0.32431    1.33774
  0   305     -0.28117    1.13505
  0   306     -0.26796    1.06969

  1   303     -0.30620    1.25521
  1   304     -0.27494    1.10431
  1   305     -0.24397    0.94992
  1   306     -0.23966    0.92841


Fermi level: -0.25400

No gap

Forces in eV/Ang:
  0 Pd    0.00189   -0.01167   -0.03372
  1 Pd    0.00969    0.00601   -0.02019
  2 Pd    0.01339    0.05151   -0.01132
  3 Pd    0.00342   -0.00437    0.04523
  4 Pd    0.03040   -0.01142   -0.00269
  5 Au   -0.02011    0.03659   -0.00470
  6 Pd    0.00568    0.01739    0.03906
  7 Pd   -0.01591    0.02034   -0.01018
  8 Pd   -0.02694    0.00453    0.03691
  9 Au   -0.00070   -0.03440    0.04530
 10 Au    0.01228   -0.01515   -0.03860
 11 Pd   -0.00198    0.00134   -0.02065
 12 Au    0.03307   -0.01145   -0.00837
 13 Pd   -0.03529   -0.00020   -0.00397
 14 Pd    0.02752    0.00215    0.01271
 15 Pd   -0.04278   -0.06642    0.02654
 16 Pd   -0.00030   -0.02377   -0.00435
 17 Au    0.00507   -0.00559    0.07345
 18 Au   -0.05706   -0.00567    0.04228
 19 Pd   -0.00573    0.06087   -0.02758
 20 Au    0.06036    0.04004    0.02285
 21 Pd   -0.00593    0.00161   -0.01248
 22 Pd   -0.00739    0.01409   -0.02857
 23 Pd    0.00098    0.01630    0.01490
 24 Pd    0.02097    0.00065    0.00207
 25 Pd   -0.03698    0.02746   -0.00587
 26 Pd    0.02209    0.06672    0.01416
 27 Pd   -0.03318    0.02858    0.02822
 28 Pd    0.01382    0.00025   -0.08440
 29 Pd   -0.00554    0.00513    0.03912
 30 Pd   -0.00535   -0.02070    0.03375
 31 Pd   -0.00107   -0.00470   -0.01038
 32 Pd    0.00491   -0.00090   -0.04935
 33 Pd   -0.01811   -0.01464   -0.00547
 34 Au    0.01248   -0.03312   -0.02146
 35 Au   -0.03322   -0.01373    0.02290
 36 Pd    0.04063   -0.04425   -0.01412
 37 Pd   -0.03133   -0.03882   -0.02164
 38 Pd    0.01448   -0.02045   -0.02413
 39 Pd    0.05038   -0.01047   -0.03942
 40 Pd    0.00589   -0.01030    0.02151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985282    0.027791   10.001730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015496    1.976160   10.014776    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985137    1.988687   11.976416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010145    0.000985   11.977834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975655   -0.000201   14.024398    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977485    1.979624   14.010948    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.968228    1.995121   16.059255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997116   -0.016887   16.053631    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.933325   -0.031641   17.993236    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.014621    1.874625   18.159553    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.014975    3.982145    9.839932    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.029324    6.038533    9.984369    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001443    6.033172   11.977736    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994913    4.011957   11.966358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972691    4.014690   14.024744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991807    6.055588   14.013204    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974468    6.030551   16.025285    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979969    4.029348   16.095544    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.856666    4.030405   18.167809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002649    6.110667   18.050362    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.055282    4.073890   19.901793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003099   -0.002255   10.001561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969285    1.958150    9.976973    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000757    1.983170   11.980275    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967881    0.010345   11.997490    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014075   -0.013740   14.002393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998689    1.982525   14.015770    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012838    1.979230   16.042065    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978754    0.005936   15.998018    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.050468   -0.032688   18.021931    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955011    1.945594   18.007736    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968854    4.013299   10.005456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.954341    6.056761    9.983231    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992194    6.040768   11.988750    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.989475    3.995943   11.950955    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015009    4.024062   14.020077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.991153    6.039940   14.032157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006127    6.042139   16.033318    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987259    4.006997   16.054311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.090399    4.024690   18.037508    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953414    6.069154   17.993598    ( 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 12:06:27  -117.916143  -2.54
iter:   2 12:07:23  -120.227801  -2.53  -2.41
iter:   3 12:08:14  -117.996689  -2.77  -2.03
iter:   4 12:09:10  -117.526480  -3.58  -2.39
iter:   5 12:10:06  -117.522137  -4.15  -3.14
iter:   6 12:10:53  -117.516613c -4.71  -3.14
iter:   7 12:11:46  -117.515269c -4.90  -3.37
iter:   8 12:12:40  -117.514793c -5.19  -3.51
iter:   9 12:13:33  -117.515930c -5.43  -3.63
iter:  10 12:14:25  -117.514908c -5.67  -3.47
iter:  11 12:15:20  -117.514286c -5.80  -3.76
iter:  12 12:16:15  -117.514410c -6.15  -3.94
iter:  13 12:17:05  -117.514166c -6.44  -4.06c
iter:  14 12:17:59  -117.514144c -6.41  -4.10c
iter:  15 12:18:53  -117.514350c -6.43  -4.24c
iter:  16 12:19:42  -117.514097c -7.04  -4.16c
iter:  17 12:20:37  -117.514121c -7.05  -4.29c
iter:  18 12:21:31  -117.514039c -7.09  -4.57c
iter:  19 12:22:23  -117.514072c -7.84c -4.75c

Converged after 19 iterations.

Dipole moment: (-3.065827, 2.344622, 0.041301) |e|*Ang

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

Kinetic:       -203.206248
Potential:      +30.510206
External:        +0.000000
XC:             +59.158217
Entropy (-ST):   -2.195241
Local:           -2.878626
--------------------------
Free energy:   -118.611692
Extrapolated:  -117.514072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36325    1.47405
  0   304     -0.33075    1.33885
  0   305     -0.28785    1.13744
  0   306     -0.27658    1.08178

  1   303     -0.31266    1.25650
  1   304     -0.28283    1.11272
  1   305     -0.24715    0.93492
  1   306     -0.24425    0.92048


Fermi level: -0.26019

No gap

Forces in eV/Ang:
  0 Pd    0.01342   -0.01476   -0.00048
  1 Pd    0.00369    0.00844   -0.01203
  2 Pd    0.01753   -0.00993   -0.00887
  3 Pd   -0.01341    0.00204    0.02447
  4 Pd    0.02319    0.01491   -0.01667
  5 Au   -0.03848    0.01965   -0.00776
  6 Pd   -0.01489   -0.01357    0.00307
  7 Pd   -0.01599    0.01545   -0.02930
  8 Pd   -0.00684    0.01743    0.02540
  9 Au   -0.01166    0.01963    0.02705
 10 Au    0.00639   -0.00213    0.01079
 11 Pd   -0.01295   -0.00309   -0.00590
 12 Au    0.00899    0.02369   -0.01294
 13 Pd    0.00997   -0.00141   -0.01381
 14 Pd    0.02898   -0.00663    0.02133
 15 Pd   -0.01855   -0.05873    0.02881
 16 Pd   -0.00489   -0.00046    0.01490
 17 Au   -0.00929    0.00649    0.03778
 18 Au    0.01472   -0.00568    0.01568
 19 Pd   -0.01167    0.00054   -0.01785
 20 Au    0.02803    0.01484    0.03327
 21 Pd   -0.00977    0.00672    0.02441
 22 Pd   -0.00588    0.02324   -0.00773
 23 Pd    0.00378    0.00957   -0.00619
 24 Pd    0.02237    0.00785    0.00790
 25 Pd   -0.01295   -0.00037    0.00659
 26 Pd    0.02178    0.03109    0.01406
 27 Pd    0.01694   -0.01433    0.02596
 28 Pd   -0.01567   -0.00184   -0.02291
 29 Pd   -0.01881    0.01332   -0.01403
 30 Pd    0.00340   -0.00111    0.01317
 31 Pd    0.00956   -0.00538    0.00078
 32 Pd    0.01280   -0.02184   -0.02086
 33 Pd   -0.00077   -0.02376    0.00344
 34 Au   -0.03627    0.00577    0.00782
 35 Au   -0.00773    0.01190   -0.01647
 36 Pd   -0.00912   -0.03558   -0.02512
 37 Pd    0.00613    0.01159   -0.01631
 38 Pd    0.01355   -0.01210   -0.02695
 39 Pd    0.00610   -0.00729   -0.00868
 40 Pd    0.01133   -0.02876   -0.00510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986669    0.026613   10.000619    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.016604    1.976324   10.013050    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986919    1.989111   11.974257    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009291    0.001187   11.980846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978489    0.001072   14.022684    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.973587    1.983036   14.011170    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967926    1.994800   16.062471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995230   -0.014370   16.050880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.930368   -0.030492   17.996349    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013369    1.874148   18.166090    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.016122    3.981354    9.837019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028519    6.038777    9.982498    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.002304    6.034135   11.974870    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994749    4.011827   11.964395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976037    4.014246   14.026997    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989141    6.048631   14.016670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973728    6.029671   16.027557    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978272    4.028471   16.104605    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.855210    4.029720   18.173692    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001204    6.113836   18.048778    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.061205    4.078045   19.901969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002016   -0.001569   10.003320    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968349    1.959848    9.974550    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001059    1.984325   11.980322    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970558    0.011059   11.998387    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011998   -0.013200   14.002760    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001338    1.987184   14.017058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012708    1.978386   16.045513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977046    0.005507   15.993451    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.050001   -0.032203   18.021679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954648    1.943229   18.010103    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.969179    4.012743   10.005035    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.955596    6.055049    9.979892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992036    6.038103   11.989131    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.987528    3.996482   11.949793    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.013208    4.024568   14.019071    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.991316    6.035260   14.028739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006337    6.042983   16.031406    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989182    4.005352   16.051502    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.093794    4.023824   18.036015    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953901    6.067584   17.992986    ( 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 12:23:44  -117.544578  -3.49
iter:   2 12:24:34  -117.974110  -3.52  -2.97
iter:   3 12:25:27  -117.528283  -3.80  -2.38
iter:   4 12:26:22  -117.518687  -4.82  -3.17
iter:   5 12:27:15  -117.518145c -5.65  -3.63
iter:   6 12:28:10  -117.517733c -5.55  -3.72
iter:   7 12:29:06  -117.517578c -5.91  -3.92
iter:   8 12:30:02  -117.517493c -6.32  -4.03c
iter:   9 12:30:56  -117.517911c -6.49  -4.10c
iter:  10 12:31:52  -117.517537c -6.56  -3.96
iter:  11 12:32:47  -117.517609c -6.76  -4.33c
iter:  12 12:33:38  -117.517569c -7.24  -4.45c
iter:  13 12:34:35  -117.517538c -7.15  -4.53c
iter:  14 12:35:30  -117.517532c -7.33  -4.69c
iter:  15 12:36:27  -117.517487c -7.96c -4.75c

Converged after 15 iterations.

Dipole moment: (-3.037258, 2.069999, 0.042144) |e|*Ang

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

Kinetic:       -204.100556
Potential:      +31.264803
External:        +0.000000
XC:             +59.286152
Entropy (-ST):   -2.194001
Local:           -2.870885
--------------------------
Free energy:   -118.614488
Extrapolated:  -117.517487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36459    1.47415
  0   304     -0.33283    1.34223
  0   305     -0.28939    1.13853
  0   306     -0.27835    1.08400

  1   303     -0.31445    1.25871
  1   304     -0.28443    1.11411
  1   305     -0.24745    0.92982
  1   306     -0.24525    0.91890


Fermi level: -0.26151

No gap

Forces in eV/Ang:
  0 Pd    0.00851   -0.00221   -0.01122
  1 Pd    0.00015    0.00457   -0.01666
  2 Pd   -0.00018   -0.00130   -0.01283
  3 Pd    0.00275   -0.00369    0.01040
  4 Pd   -0.00397   -0.00451   -0.00444
  5 Au   -0.00137    0.01604   -0.00059
  6 Pd   -0.01581   -0.01721   -0.00038
  7 Pd   -0.01247    0.00685   -0.00726
  8 Pd   -0.00058    0.01218    0.01035
  9 Au   -0.00996    0.00781    0.01370
 10 Au    0.00209   -0.00181    0.00633
 11 Pd   -0.00366   -0.00230   -0.01052
 12 Au    0.00389    0.00386    0.00254
 13 Pd    0.00643   -0.00036   -0.01596
 14 Pd    0.01002    0.00213   -0.00015
 15 Pd   -0.00908   -0.02194    0.01124
 16 Pd   -0.01103    0.01521    0.00249
 17 Au    0.00593   -0.00172    0.01164
 18 Au    0.01137   -0.00889    0.00925
 19 Pd   -0.00471    0.00058   -0.00811
 20 Au    0.02136    0.01537    0.02587
 21 Pd   -0.00165   -0.00226    0.02238
 22 Pd    0.00185    0.01335   -0.00725
 23 Pd   -0.00117   -0.00493    0.00029
 24 Pd    0.00045    0.00806    0.00159
 25 Pd   -0.00631   -0.00059   -0.00895
 26 Pd    0.00848    0.00317   -0.00075
 27 Pd    0.00766   -0.00243   -0.00218
 28 Pd    0.00474   -0.00525   -0.00491
 29 Pd   -0.01805    0.00463   -0.01698
 30 Pd    0.00708    0.00611    0.00649
 31 Pd    0.00309   -0.00126   -0.01646
 32 Pd    0.00507   -0.01108   -0.01828
 33 Pd   -0.00862    0.00800   -0.00784
 34 Au   -0.00046   -0.00190    0.00608
 35 Au   -0.01593   -0.00839    0.00881
 36 Pd    0.00288   -0.00018   -0.00938
 37 Pd    0.00287    0.00342   -0.00677
 38 Pd    0.00561   -0.00517   -0.00384
 39 Pd    0.00265   -0.00113   -0.00204
 40 Pd    0.00352   -0.01628   -0.00967

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.710    26.710   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.228   102.228   1.4% ||
Hamiltonian:                                16.350     0.093   0.0% |
 Atomic:                                     4.272     3.419   0.0% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              7.836     7.836   0.1% |
 Communicate:                                0.114     0.114   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 3.965     3.965   0.1% |
LCAO initialization:                        89.044     0.673   0.0% |
 LCAO eigensolver:                           8.419     0.003   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           0.595     0.595   0.0% |
  Potential matrix:                          7.644     7.644   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              77.884    77.884   1.0% |
 Set positions (LCAO WFS):                   2.068     0.348   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.185     1.185   0.0% |
  ST tci:                                    0.409     0.409   0.0% |
  mktci:                                     0.125     0.125   0.0% |
PWDescriptor:                                0.793     0.793   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                7141.595   269.904   3.6% ||
 Davidson:                                5985.786  1071.632  14.4% |-----|
  Apply H:                                 636.458   622.352   8.4% |--|
   HMM T:                                   14.107    14.107   0.2% |
  Subspace diag:                          1072.098     0.043   0.0% |
   calc_h_matrix:                          811.103   174.823   2.4% ||
    Apply H:                               636.280   619.817   8.4% |--|
     HMM T:                                 16.463    16.463   0.2% |
   diagonalize:                             24.708    24.708   0.3% |
   rotate_psi:                             236.243   236.243   3.2% ||
  calc. matrices:                         2203.396  1002.345  13.5% |----|
   Apply H:                               1201.051  1174.043  15.8% |-----|
    HMM T:                                  27.008    27.008   0.4% |
  diagonalize:                             602.745   602.745   8.1% |--|
  rotate_psi:                              399.457   399.457   5.4% |-|
 Density:                                  572.233     0.007   0.0% |
  Atomic density matrices:                   1.635     1.635   0.0% |
  Mix:                                     214.993   214.993   2.9% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          355.484   355.476   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              295.018     1.898   0.0% |
  Atomic:                                   40.912    21.747   0.3% |
   XC Correction:                           19.165    19.165   0.3% |
  Calculate atomic Hamiltonians:           164.860   164.860   2.2% ||
  Communicate:                               0.067     0.067   0.0% |
  Poisson:                                   1.245     1.245   0.0% |
  XC 3D grid:                               86.035    86.035   1.2% |
 Orthonormalize:                            18.653     0.003   0.0% |
  calc_s_matrix:                             3.161     3.161   0.0% |
  inverse-cholesky:                          0.381     0.381   0.0% |
  projections:                              10.451    10.451   0.1% |
  rotate_psi_s:                              4.658     4.658   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.036    41.036   0.6% |
-------------------------------------------------------------------
Total:                                              7417.802 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:36:43 2023
