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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 11:22:24 2023
Arch:   x86_64
Pid:    33057
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: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.93 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     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 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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 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 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:24:57  -152.184759
iter:   2 11:25:56  -144.249171  -1.28  -1.21
iter:   3 11:26:55  -151.300401  -1.54  -1.26
iter:   4 11:27:52  -144.084551  -1.35  -1.23
iter:   5 11:28:50  -135.614357  -0.66  -1.29
iter:   6 11:29:49  -127.697572  -1.29  -1.57
iter:   7 11:30:45  -120.671166  -1.74  -1.78
iter:   8 11:31:42  -119.577138  -2.34  -1.82
iter:   9 11:32:43  -120.736565  -2.25  -1.89
iter:  10 11:33:41  -118.002352  -2.34  -1.86
iter:  11 11:34:40  -117.839461  -2.56  -2.08
iter:  12 11:35:39  -117.694872c -3.01  -2.14
iter:  13 11:36:38  -117.688607c -3.22  -2.19
iter:  14 11:37:37  -117.852744c -3.17  -2.23
iter:  15 11:38:36  -117.484474  -3.19  -2.25
iter:  16 11:39:36  -117.421521  -3.09  -2.51
iter:  17 11:40:35  -117.420595c -3.82  -2.80
iter:  18 11:41:36  -117.414019c -3.91  -2.86
iter:  19 11:42:37  -117.403207c -4.17  -3.00
iter:  20 11:43:37  -117.402884c -4.59  -3.14
iter:  21 11:44:36  -117.408114c -4.90  -3.18
iter:  22 11:45:37  -117.400552c -5.14  -3.04
iter:  23 11:46:37  -117.399971c -4.99  -3.31
iter:  24 11:47:36  -117.399782c -5.60  -3.41
iter:  25 11:48:35  -117.400084c -5.46  -3.58
iter:  26 11:49:35  -117.399835c -5.84  -3.80
iter:  27 11:50:35  -117.399979c -6.52  -3.97
iter:  28 11:51:35  -117.399781c -6.26  -4.03c
iter:  29 11:52:34  -117.399711c -6.37  -3.79
iter:  30 11:53:35  -117.399658c -6.41  -4.32c
iter:  31 11:54:33  -117.399635c -7.06  -4.51c
iter:  32 11:55:32  -117.399635c -7.50c -4.55c

Converged after 32 iterations.

Dipole moment: (-4.538618, 0.132448, 0.229908) |e|*Ang

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

Kinetic:       -188.516382
Potential:      +15.820605
External:        +0.000000
XC:             +59.500915
Entropy (-ST):   -2.271926
Local:           -3.068810
--------------------------
Free energy:   -118.535597
Extrapolated:  -117.399635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26179    1.37617
  0   307     -0.23554    1.25833
  0   308     -0.21962    1.18269
  0   309     -0.18666    1.01995

  1   306     -0.22002    1.18457
  1   307     -0.19076    1.04044
  1   308     -0.17410    0.95715
  1   309     -0.14375    0.80778


Fermi level: -0.18267

No gap

Forces in eV/Ang:
  0 Pd    0.03743   -0.08128    0.05711
  1 Au    0.12781   -0.13914   -0.33245
  2 Pd   -0.04052   -0.04735    0.19437
  3 Pd    0.00702   -0.04526   -0.04611
  4 Pd    0.00946    0.13460    0.15025
  5 Pd   -0.00657   -0.10504   -0.12793
  6 Pd   -0.03557   -0.41035   -0.05911
  7 Pd   -0.12179    0.21852    0.29709
  8 Pd    0.03957   -0.00167   -0.24438
  9 Pd    0.12495   -0.21134    0.20855
 10 Au   -0.14083    0.12870   -0.32822
 11 Pd    0.09524    0.09465    0.17434
 12 Pd   -0.01026    0.06003   -0.07340
 13 Pd    0.15036    0.03493   -0.02042
 14 Pd   -0.13505   -0.14506   -0.27436
 15 Au   -0.17553    0.15572   -0.36303
 16 Pd   -0.15769    0.43120    0.06463
 17 Au    0.05157   -0.33813   -0.00386
 18 Au   -0.08611    0.00913    0.92303
 19 Pd   -0.00922    0.21144    0.37075
 20 Pd    0.04526   -0.00231   -1.01656
 21 Pd   -0.04486   -0.06815    0.06764
 22 Pd   -0.08147    0.04084    0.07685
 23 Pd    0.04807    0.10526    0.05513
 24 Au   -0.00802   -0.01226   -0.12312
 25 Pd   -0.00686    0.28456    0.01019
 26 Pd    0.00186    0.00188    0.02336
 27 Pd    0.03401   -0.27524    0.05512
 28 Pd    0.10748    0.10231    0.08103
 29 Pd   -0.01950    0.13303   -0.10609
 30 Pd   -0.11506   -0.20639   -0.08258
 31 Pd    0.09801    0.08576    0.20105
 32 Pd   -0.06663   -0.04958    0.06138
 33 Pd    0.00558   -0.11206   -0.22061
 34 Pd   -0.15733    0.01705    0.03174
 35 Pd    0.15218   -0.25807   -0.39011
 36 Pd    0.13847   -0.01393   -0.15978
 37 Au    0.19330    0.37190    0.28657
 38 Au   -0.00741   -0.16535    0.02924
 39 Pd   -0.04408   -0.12966    0.47247
 40 Pd    0.01196    0.19672    0.06479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991952   -0.008128   10.005711    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006437    1.991533    9.966755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984157    2.000712   12.024884    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994358   -0.004526   12.000836    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989155    0.013460   14.025920    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992999    1.994943   13.998102    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984653    1.964412   16.010431    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981477    0.021852   16.046051    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992166   -0.000167   17.997352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006151    1.984313   18.042644    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.974126    4.023764    9.967178    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003181    6.025807   10.017434    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987183    6.022345   11.998107    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008692    4.014388   12.003405    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974705    3.996389   13.983458    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976103    6.031914   13.974592    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972440    6.059462   16.022805    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998813    3.977082   16.015956    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.979598    4.011808   18.114093    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992735    6.037486   18.058864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998182    4.010664   19.925581    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994618   -0.006815   10.006764    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974615    2.009531   10.007685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003911    2.015974   12.010961    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981960   -0.001226   11.993135    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998418    0.028456   14.011913    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982948    2.005636   14.013231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002505    1.977924   16.021854    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993510    0.010231   16.024445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997154    0.013303   18.011180    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971256    1.984808   18.013532    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008905    4.019470   10.020105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976098    6.011384   10.006138    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999662    6.005136   11.983386    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967029    4.012600   12.008621    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.014322    3.985087   13.971883    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996608    6.014949   13.994917    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018434    6.053532   16.045000    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982021    3.994359   16.019266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994696    3.997929   18.069037    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983958    6.036014   18.028269    ( 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 11:57:04  -120.991011  -1.45
iter:   2 11:58:05  -120.684091  -1.96  -1.99
iter:   3 11:59:06  -121.505988  -2.23  -1.99
iter:   4 12:00:07  -118.546030  -2.54  -1.95
iter:   5 12:01:07  -117.862899  -3.08  -2.19
iter:   6 12:02:08  -117.750492  -3.23  -2.57
iter:   7 12:03:07  -117.705904c -3.78  -2.65
iter:   8 12:04:07  -117.684412c -3.52  -2.79
iter:   9 12:05:07  -117.688186c -4.31  -2.99
iter:  10 12:06:06  -117.680049c -4.60  -2.96
iter:  11 12:07:07  -117.677149c -4.41  -3.13
iter:  12 12:08:07  -117.677545c -4.80  -3.28
iter:  13 12:09:08  -117.678032c -5.17  -3.41
iter:  14 12:10:08  -117.677278c -5.30  -3.50
iter:  15 12:11:08  -117.677122c -5.18  -3.51
iter:  16 12:12:07  -117.676315c -5.74  -3.71
iter:  17 12:13:07  -117.676398c -6.11  -3.80
iter:  18 12:14:07  -117.676152c -6.17  -3.88
iter:  19 12:15:07  -117.675999c -6.35  -3.98
iter:  20 12:16:07  -117.676186c -6.36  -4.07c
iter:  21 12:17:06  -117.675927c -6.76  -4.04c
iter:  22 12:18:05  -117.676096c -6.94  -4.17c
iter:  23 12:19:03  -117.676031c -7.03  -4.23c
iter:  24 12:20:02  -117.676157c -6.76  -4.36c
iter:  25 12:21:01  -117.676158c -7.28  -4.52c
iter:  26 12:22:01  -117.676099c -7.38  -4.58c
iter:  27 12:23:00  -117.676159c -7.47c -4.63c

Converged after 27 iterations.

Dipole moment: (-4.298436, -2.939627, 0.215334) |e|*Ang

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

Kinetic:       -192.768529
Potential:      +19.162838
External:        +0.000000
XC:             +60.176767
Entropy (-ST):   -2.278324
Local:           -3.108073
--------------------------
Free energy:   -118.815321
Extrapolated:  -117.676159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27049    1.37069
  0   307     -0.23415    1.20463
  0   308     -0.22469    1.15890
  0   309     -0.19824    1.02798

  1   306     -0.23292    1.19872
  1   307     -0.19969    1.03520
  1   308     -0.18597    0.96663
  1   309     -0.15698    0.82356


Fermi level: -0.19264

No gap

Forces in eV/Ang:
  0 Pd    0.02835   -0.00876    0.01214
  1 Au    0.00759   -0.01146   -0.14122
  2 Pd    0.04978    0.02964   -0.09522
  3 Pd    0.02113    0.09772   -0.06678
  4 Pd   -0.02878    0.03909   -0.03837
  5 Pd   -0.00284   -0.03970   -0.07785
  6 Pd    0.00324    0.09535    0.09363
  7 Pd    0.02778   -0.02293    0.05342
  8 Pd    0.00781    0.02209    0.02872
  9 Pd    0.02180   -0.17423    0.10095
 10 Au   -0.01554   -0.00536   -0.11573
 11 Pd    0.02775    0.02990    0.06165
 12 Pd   -0.05387   -0.01882   -0.10011
 13 Pd   -0.07231   -0.09483   -0.15698
 14 Pd    0.00427   -0.01663   -0.00561
 15 Au    0.08626   -0.03593    0.17969
 16 Pd    0.05075   -0.12107    0.05988
 17 Au   -0.04519    0.09680    0.03468
 18 Au   -0.29597   -0.01082    0.16184
 19 Pd   -0.00537    0.15649    0.04164
 20 Pd    0.14258   -0.01787   -0.35408
 21 Pd   -0.01416   -0.01745    0.00978
 22 Pd   -0.02290    0.03339    0.04177
 23 Pd   -0.03071   -0.05599   -0.08048
 24 Au   -0.02492    0.00314   -0.00245
 25 Pd   -0.00698    0.00401   -0.02051
 26 Pd    0.00543   -0.05231   -0.00972
 27 Pd    0.00750   -0.02243    0.00925
 28 Pd   -0.00795    0.03670   -0.05013
 29 Pd   -0.00209    0.11089    0.10496
 30 Pd   -0.03379   -0.08265    0.00769
 31 Pd    0.03815    0.00568    0.04399
 32 Pd   -0.03107   -0.02018   -0.02278
 33 Pd    0.03286    0.04865    0.01363
 34 Pd    0.06882    0.00065   -0.06252
 35 Pd   -0.00963    0.06093    0.06700
 36 Pd   -0.02469    0.00712   -0.01968
 37 Au   -0.12012   -0.09000   -0.07493
 38 Au    0.06666    0.02354    0.16618
 39 Pd    0.12177   -0.04015    0.07818
 40 Pd    0.03765    0.05818    0.08451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995706   -0.010447   10.008002    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.009400    1.987954    9.945624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988985    2.003201   12.017592    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996810    0.005522   11.992690    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986132    0.020017   14.024177    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992576    1.988811   13.987372    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984420    1.968131   16.019796    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982524    0.022949   16.056892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993687    0.002246   17.996464    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010637    1.961547   18.057266    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970068    4.025311    9.948934    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007830    6.030685   10.027145    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981059    6.021263   11.985824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003199    4.004489   11.985718    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972933    3.992141   13.978279    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.982719    6.030531   13.988417    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975428    6.053248   16.030497    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994675    3.982161   16.019724    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.945459    4.010764   18.147317    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991988    6.058293   18.069627    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.014691    4.008651   19.869558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992307   -0.009875   10.008969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970730    2.013899   10.013579    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001315    2.011535   12.002982    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.979073   -0.001082   11.990818    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997533    0.033628   14.009816    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983579    1.999886   14.012545    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003900    1.970871   16.023793    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994417    0.015987   16.020251    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996599    0.027769   18.021017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965610    1.972244   18.013009    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.014750    4.021523   10.028308    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971557    6.008330   10.004640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003386    6.008651   11.981227    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972020    4.012955   12.002239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015786    3.987532   13.972805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996181    6.015504   13.990087    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.008371    6.049765   16.041481    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.989265    3.994214   16.038117    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007420    3.991337   18.085528    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988318    6.045712   18.038684    ( 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 12:24:26  -118.762758  -2.18
iter:   2 12:25:25  -118.841485  -2.27  -2.19
iter:   3 12:26:25  -118.617997c -2.85  -2.24
iter:   4 12:27:24  -117.777858  -3.42  -2.21
iter:   5 12:28:24  -117.748937  -4.10  -2.85
iter:   6 12:29:22  -117.740795c -4.35  -3.03
iter:   7 12:30:21  -117.736359c -4.26  -3.16
iter:   8 12:31:20  -117.736259c -4.85  -3.35
iter:   9 12:32:20  -117.735541c -5.16  -3.42
iter:  10 12:33:21  -117.735466c -5.17  -3.54
iter:  11 12:34:19  -117.742813c -5.30  -3.68
iter:  12 12:35:19  -117.735586c -5.33  -3.26
iter:  13 12:36:19  -117.735470c -6.02  -3.80
iter:  14 12:37:20  -117.735302c -5.94  -3.93
iter:  15 12:38:21  -117.735253c -6.07  -4.10c
iter:  16 12:39:21  -117.735187c -6.56  -4.16c
iter:  17 12:40:22  -117.735138c -7.01  -4.28c
iter:  18 12:41:21  -117.735493c -6.94  -4.31c
iter:  19 12:42:21  -117.735143c -6.83  -4.06c
iter:  20 12:43:21  -117.735158c -7.12  -4.49c
iter:  21 12:44:54  -117.735176c -7.44c -4.60c

Converged after 21 iterations.

Dipole moment: (-4.225274, -4.794478, 0.202646) |e|*Ang

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

Kinetic:       -194.769656
Potential:      +20.720680
External:        +0.000000
XC:             +60.543979
Entropy (-ST):   -2.274613
Local:           -3.092873
--------------------------
Free energy:   -118.872482
Extrapolated:  -117.735176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27685    1.36700
  0   307     -0.23932    1.19477
  0   308     -0.22715    1.13560
  0   309     -0.20459    1.02366

  1   306     -0.24169    1.20613
  1   307     -0.20626    1.03197
  1   308     -0.19300    0.96573
  1   309     -0.16565    0.83061


Fermi level: -0.19986

No gap

Forces in eV/Ang:
  0 Pd   -0.00050    0.01021   -0.00712
  1 Au   -0.00710    0.01607   -0.12586
  2 Pd    0.01236    0.01719   -0.10475
  3 Pd   -0.01626   -0.00798    0.01931
  4 Pd    0.02692   -0.03729   -0.02566
  5 Pd    0.00076    0.02877    0.02327
  6 Pd    0.05580    0.09562    0.06113
  7 Pd   -0.00065    0.00117   -0.03284
  8 Pd   -0.03086    0.01376    0.04511
  9 Pd   -0.02554   -0.04764   -0.00995
 10 Au    0.01201   -0.01585   -0.09455
 11 Pd    0.00910   -0.00198    0.02878
 12 Pd    0.04212   -0.01777    0.01511
 13 Pd   -0.04354   -0.00435   -0.04651
 14 Pd    0.01267    0.01123    0.01847
 15 Au   -0.03305   -0.00451   -0.03951
 16 Pd    0.01372   -0.07126    0.02998
 17 Au   -0.05148   -0.03376    0.16291
 18 Au   -0.14805   -0.02314    0.03994
 19 Pd   -0.00690    0.07802   -0.02473
 20 Pd    0.09028   -0.01295   -0.08467
 21 Pd    0.00788   -0.00647   -0.03036
 22 Pd    0.00190    0.00565    0.00827
 23 Pd   -0.01575    0.00535   -0.02887
 24 Au    0.01707    0.01475   -0.00525
 25 Pd   -0.01222   -0.02733   -0.01280
 26 Pd   -0.00414    0.04406   -0.00575
 27 Pd   -0.03796    0.07473   -0.01929
 28 Pd   -0.02095   -0.07025   -0.02391
 29 Pd    0.03888   -0.00775    0.06209
 30 Pd   -0.01932   -0.07503    0.04458
 31 Pd    0.00462   -0.00323    0.00548
 32 Pd   -0.01648    0.00523   -0.04370
 33 Pd   -0.02661    0.00816    0.07461
 34 Pd    0.04386   -0.01906    0.00527
 35 Pd    0.00774   -0.00608    0.03708
 36 Pd    0.00080   -0.01659    0.04211
 37 Au    0.02881   -0.04334    0.05642
 38 Au   -0.00991    0.04164    0.02926
 39 Pd    0.14221   -0.01070   -0.09258
 40 Pd   -0.04097    0.09532    0.01885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997339   -0.010483   10.008294    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010390    1.987857    9.918415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992288    2.006193   12.001865    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995630    0.008109   11.991809    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988620    0.018404   14.020970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992472    1.989627   13.985510    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991601    1.979908   16.031308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982100    0.024876   16.058550    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990384    0.005028   18.000675    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009731    1.944940   18.062936    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969229    4.024578    9.927085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011456    6.032909   10.035881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984251    6.018821   11.982591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996125    4.000242   11.972422    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973112    3.991095   13.977049    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979797    6.030339   13.986305    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977475    6.043891   16.037929    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986460    3.977547   16.043045    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.911687    4.007304   18.171347    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990713    6.078212   18.072794    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.033554    4.006110   19.830020    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992185   -0.012360   10.006172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968964    2.016619   10.017468    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998479    2.011160   11.996320    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980185    0.000879   11.988450    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995503    0.033729   14.007338    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983282    2.003560   14.011649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999559    1.976454   16.022301    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992618    0.009438   16.015895    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001481    0.033209   18.032555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960100    1.955987   18.018283    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.018259    4.022419   10.033488    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967159    6.007532    9.998564    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001308    6.010436   11.989044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978899    4.010641   12.000642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018332    3.986092   13.975753    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996969    6.013409   13.992870    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009482    6.044751   16.049432    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.990726    3.998732   16.049608    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031224    3.986523   18.082456    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984599    6.063512   18.045691    ( 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 12:47:11  -118.443486  -2.35
iter:   2 12:48:09  -121.993356  -2.29  -2.28
iter:   3 12:49:07  -118.573318  -2.55  -1.97
iter:   4 12:50:04  -117.818275  -3.34  -2.29
iter:   5 12:51:02  -117.786131  -3.87  -2.88
iter:   6 12:52:00  -117.774221c -4.58  -2.96
iter:   7 12:52:58  -117.769158c -4.64  -3.21
iter:   8 12:53:56  -117.767716c -4.73  -3.38
iter:   9 12:54:54  -117.767473c -5.38  -3.52
iter:  10 12:55:52  -117.768635c -5.43  -3.55
iter:  11 12:56:50  -117.767356c -5.77  -3.57
iter:  12 12:57:47  -117.767758c -5.51  -3.71
iter:  13 12:58:46  -117.767574c -6.05  -3.82
iter:  14 12:59:44  -117.767343c -6.22  -3.94
iter:  15 13:00:43  -117.767240c -6.20  -4.12c
iter:  16 13:01:42  -117.767084c -6.65  -4.21c
iter:  17 13:02:40  -117.767196c -7.09  -4.15c
iter:  18 13:03:39  -117.767116c -7.26  -4.30c
iter:  19 13:04:39  -117.767110c -7.15  -4.35c
iter:  20 13:05:38  -117.767119c -7.07  -4.44c
iter:  21 13:06:38  -117.767107c -7.39  -4.53c
iter:  22 13:07:37  -117.767147c -7.55c -4.67c

Converged after 22 iterations.

Dipole moment: (-4.062933, -4.968048, 0.192623) |e|*Ang

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

Kinetic:       -197.227979
Potential:      +22.716772
External:        +0.000000
XC:             +60.967647
Entropy (-ST):   -2.269183
Local:           -3.088996
--------------------------
Free energy:   -118.901738
Extrapolated:  -117.767147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28541    1.36652
  0   307     -0.24893    1.19929
  0   308     -0.23441    1.12869
  0   309     -0.21173    1.01599

  1   306     -0.25212    1.21456
  1   307     -0.21545    1.03460
  1   308     -0.19986    0.95668
  1   309     -0.17512    0.83449


Fermi level: -0.20853

No gap

Forces in eV/Ang:
  0 Pd   -0.00311    0.00114   -0.02730
  1 Au    0.00705    0.00304   -0.06626
  2 Pd    0.01976    0.00672   -0.04476
  3 Pd   -0.00669    0.02795   -0.00844
  4 Pd   -0.00317    0.01166    0.01239
  5 Pd   -0.01653    0.05438    0.02354
  6 Pd   -0.03328   -0.00329    0.00512
  7 Pd    0.00588   -0.02240   -0.05525
  8 Pd   -0.03732    0.00563    0.03097
  9 Pd   -0.01945   -0.00641   -0.00986
 10 Au    0.00545    0.01006   -0.06048
 11 Pd    0.00204   -0.00861   -0.01736
 12 Pd   -0.01095   -0.02372   -0.00714
 13 Pd   -0.00767   -0.01187    0.00379
 14 Pd    0.02686   -0.00531    0.03532
 15 Au   -0.00362   -0.06163    0.02509
 16 Pd    0.02098   -0.01439    0.02314
 17 Au   -0.00879    0.03620    0.10487
 18 Au   -0.03128   -0.00105    0.03764
 19 Pd   -0.01260    0.01139   -0.03348
 20 Pd    0.02813    0.00002    0.01863
 21 Pd    0.00353    0.00195   -0.02076
 22 Pd    0.00219   -0.00316   -0.03384
 23 Pd   -0.03346    0.01086   -0.01071
 24 Au    0.01712   -0.01645    0.01494
 25 Pd    0.00159   -0.02360    0.01310
 26 Pd    0.02883    0.01321    0.01784
 27 Pd    0.00392    0.01702   -0.01408
 28 Pd    0.01111    0.00466   -0.03686
 29 Pd    0.01185   -0.02873    0.01846
 30 Pd   -0.00385   -0.05313    0.01984
 31 Pd   -0.00523    0.00393   -0.01168
 32 Pd    0.00067    0.00531   -0.00696
 33 Pd    0.01341   -0.01378    0.04479
 34 Pd    0.02131    0.01849   -0.00022
 35 Pd   -0.04250    0.00819    0.02406
 36 Pd    0.00662   -0.00818    0.01434
 37 Au   -0.03776   -0.00226    0.00883
 38 Au    0.00562   -0.01269   -0.04542
 39 Pd    0.10182   -0.00464   -0.08506
 40 Pd   -0.02511    0.07361    0.03647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998117   -0.010837   10.004817    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012544    1.987448    9.894073    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997058    2.008591   11.988470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994499    0.014462   11.989039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988789    0.020669   14.021672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.989914    1.996938   13.986529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989453    1.983590   16.037758    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982620    0.023043   16.053208    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983830    0.007287   18.006208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007388    1.933825   18.066181    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.968812    4.026300    9.906141    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014064    6.033403   10.038533    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983104    6.014345   11.978463    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991819    3.995591   11.965295    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976581    3.988967   13.980403    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978484    6.021370   13.990007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981379    6.038303   16.045503    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981449    3.980823   16.068428    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.888834    4.005644   18.193252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988215    6.091146   18.071459    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.047557    4.004824   19.807012    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992245   -0.013642   10.002433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967868    2.017915   10.014987    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992177    2.012315   11.991166    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982772   -0.000776   11.989091    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994788    0.031679   14.008032    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987512    2.006260   14.013898    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998656    1.979604   16.020010    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993930    0.008493   16.008358    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005080    0.033357   18.040928    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956287    1.939428   18.023062    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.019904    4.023846   10.035421    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964730    6.007475    9.995052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002947    6.009282   11.997972    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985058    4.012532   11.999226    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013653    3.986372   13.979613    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998567    6.011390   13.995078    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.003549    6.042870   16.054228    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.993058    3.998232   16.050024    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057399    3.982714   18.071977    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979978    6.083327   18.055416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:09:05  -118.578771  -2.53
iter:   2 13:10:05  -130.326931  -1.95  -2.24
iter:   3 13:11:06  -118.657713  -2.42  -1.72
iter:   4 13:12:06  -117.831107  -3.03  -2.32
iter:   5 13:13:05  -117.798036  -3.71  -2.89
iter:   6 13:14:05  -117.792921c -4.60  -2.98
iter:   7 13:15:05  -117.786293c -4.99  -3.18
iter:   8 13:16:05  -117.782291c -4.71  -3.34
iter:   9 13:17:06  -117.782003c -5.27  -3.56
iter:  10 13:18:05  -117.782428c -5.64  -3.68
iter:  11 13:19:04  -117.781802c -5.83  -3.70
iter:  12 13:20:04  -117.782047c -5.65  -3.70
iter:  13 13:21:02  -117.781827c -6.25  -3.86
iter:  14 13:22:00  -117.781753c -6.49  -4.03c
iter:  15 13:22:58  -117.781548c -6.41  -4.10c
iter:  16 13:23:57  -117.781445c -6.72  -4.28c
iter:  17 13:24:56  -117.781527c -7.35  -4.32c
iter:  18 13:25:55  -117.781466c -7.48c -4.37c

Converged after 18 iterations.

Dipole moment: (-3.851169, -5.102466, 0.185286) |e|*Ang

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

Kinetic:       -199.434124
Potential:      +24.487371
External:        +0.000000
XC:             +61.386943
Entropy (-ST):   -2.264573
Local:           -3.089369
--------------------------
Free energy:   -118.913752
Extrapolated:  -117.781466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29227    1.36463
  0   307     -0.25863    1.21085
  0   308     -0.24197    1.13001
  0   309     -0.21793    1.01052

  1   306     -0.26133    1.22369
  1   307     -0.22391    1.04041
  1   308     -0.20528    0.94736
  1   309     -0.18259    0.83535


Fermi level: -0.21582

No gap

Forces in eV/Ang:
  0 Pd   -0.01113   -0.00757   -0.01982
  1 Au    0.00669    0.00445   -0.01955
  2 Pd   -0.01239   -0.00017    0.00236
  3 Pd   -0.00420   -0.01942    0.01958
  4 Pd    0.02274   -0.00725   -0.00528
  5 Pd   -0.01087    0.02964    0.04709
  6 Pd   -0.00855   -0.02981    0.00599
  7 Pd   -0.01029    0.01311   -0.02226
  8 Pd   -0.00749   -0.00026    0.00570
  9 Pd   -0.00395    0.01611   -0.02431
 10 Au    0.00541    0.01189   -0.01851
 11 Pd    0.00590   -0.00710   -0.01388
 12 Pd    0.01357    0.00102    0.01256
 13 Pd    0.00586    0.01346    0.01089
 14 Pd    0.02106   -0.00241    0.02625
 15 Au   -0.02416   -0.01693   -0.01509
 16 Pd   -0.02448    0.02493    0.01618
 17 Au   -0.00144   -0.00316    0.05756
 18 Au    0.00600    0.00701    0.01242
 19 Pd   -0.00809   -0.02911    0.00803
 20 Pd    0.01814    0.01330    0.04935
 21 Pd    0.01559   -0.00491    0.00993
 22 Pd   -0.00155   -0.01589   -0.01661
 23 Pd    0.02034    0.00124    0.02110
 24 Au   -0.00055    0.01654    0.00632
 25 Pd   -0.00672    0.00257   -0.00250
 26 Pd   -0.00159    0.00022   -0.03744
 27 Pd   -0.00294   -0.02345    0.00475
 28 Pd   -0.00580   -0.00844   -0.00148
 29 Pd   -0.02541   -0.02553   -0.02203
 30 Pd    0.01162   -0.00481    0.00197
 31 Pd   -0.00732    0.01225   -0.01317
 32 Pd   -0.00077    0.01463    0.00825
 33 Pd   -0.00337   -0.00413   -0.00452
 34 Pd   -0.00976   -0.01108    0.00995
 35 Pd   -0.02123   -0.00807    0.00943
 36 Pd    0.01287   -0.00863    0.02027
 37 Au    0.02182    0.02144   -0.00200
 38 Au    0.02307    0.01260   -0.03265
 39 Pd    0.01172    0.00265   -0.00611
 40 Pd   -0.01124    0.01155   -0.00663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997083   -0.011638   10.002344    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.013388    1.987934    9.889728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996451    2.008920   11.987094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994047    0.013523   11.990555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990986    0.020270   14.021015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.988483    2.000768   13.991402    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988146    1.981277   16.039219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981829    0.023876   16.050204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982395    0.007530   18.007629    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006724    1.934174   18.064095    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969404    4.027635    9.902238    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014909    6.032700   10.037245    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984083    6.013884   11.979044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991727    3.996170   11.965374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979299    3.988551   13.983763    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976392    6.018308   13.989949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979545    6.039695   16.048037    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980737    3.981673   16.076808    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.886683    4.006235   18.196276    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987107    6.089477   18.071926    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.051054    4.006069   19.810050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993862   -0.014246   10.003110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967603    2.016429   10.012964    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993499    2.012273   11.992600    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982882    0.000729   11.989982    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994041    0.031498   14.007831    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987859    2.006267   14.010211    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998376    1.977481   16.020282    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993407    0.007762   16.007197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002701    0.030899   18.039764    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957180    1.937332   18.023759    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.019303    4.025217   10.034134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964426    6.008977    9.995546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002974    6.008958   11.998526    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984953    4.011646   11.999867    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010664    3.986062   13.981544    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999858    6.010360   13.997415    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.004467    6.044370   16.053795    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.995973    3.999590   16.046986    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061458    3.982635   18.070172    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978529    6.086361   18.055927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:27:24  -117.825448  -3.69
iter:   2 13:28:24  -119.067011  -3.18  -2.86
iter:   3 13:29:23  -117.788696  -3.55  -2.17
iter:   4 13:30:22  -117.784270  -4.58  -3.40
iter:   5 13:31:22  -117.784017c -5.48  -3.73
iter:   6 13:32:21  -117.783897c -5.86  -3.78
iter:   7 13:33:20  -117.783853c -6.01  -3.92
iter:   8 13:34:18  -117.783936c -6.17  -4.09c
iter:   9 13:35:18  -117.783847c -6.68  -4.24c
iter:  10 13:36:18  -117.783867c -6.82  -4.03c
iter:  11 13:37:17  -117.783851c -6.81  -4.33c
iter:  12 13:38:17  -117.783784c -7.09  -4.44c
iter:  13 13:39:16  -117.783770c -7.39  -4.62c
iter:  14 13:40:15  -117.783767c -7.48c -4.73c

Converged after 14 iterations.

Dipole moment: (-3.804532, -4.943419, 0.186566) |e|*Ang

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

Kinetic:       -200.265817
Potential:      +25.225920
External:        +0.000000
XC:             +61.486311
Entropy (-ST):   -2.264826
Local:           -3.097766
--------------------------
Free energy:   -118.916180
Extrapolated:  -117.783767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29320    1.36732
  0   307     -0.25937    1.21289
  0   308     -0.24260    1.13156
  0   309     -0.21861    1.01236

  1   306     -0.26175    1.22420
  1   307     -0.22451    1.04184
  1   308     -0.20542    0.94651
  1   309     -0.18272    0.83448


Fermi level: -0.21613

No gap

Forces in eV/Ang:
  0 Pd    0.00242   -0.00233   -0.01364
  1 Au    0.00500   -0.00020    0.00040
  2 Pd    0.01269    0.00982   -0.01447
  3 Pd   -0.00175    0.00739   -0.00151
  4 Pd    0.00735   -0.00035   -0.00191
  5 Pd   -0.00416    0.01378    0.01451
  6 Pd   -0.00934   -0.01138    0.00172
  7 Pd   -0.01020   -0.00561   -0.00606
  8 Pd   -0.00021   -0.00247    0.01148
  9 Pd   -0.00487    0.01338   -0.00074
 10 Au    0.00048    0.00595   -0.00793
 11 Pd    0.00101   -0.00253   -0.01095
 12 Pd   -0.00027   -0.00732   -0.00533
 13 Pd   -0.00074   -0.00885   -0.00986
 14 Pd    0.00667   -0.00781    0.01090
 15 Au   -0.00639   -0.00500    0.00371
 16 Pd   -0.00366    0.01826    0.01198
 17 Au   -0.00229    0.00003    0.03346
 18 Au    0.01808    0.00519    0.01940
 19 Pd   -0.00885   -0.00828    0.00525
 20 Pd    0.01209    0.00272    0.00320
 21 Pd   -0.00151    0.00267    0.00385
 22 Pd    0.00202    0.00182   -0.01658
 23 Pd   -0.01454    0.00913   -0.00053
 24 Au    0.00746   -0.00593    0.00646
 25 Pd   -0.01195   -0.00090   -0.00360
 26 Pd    0.00207    0.00615   -0.00022
 27 Pd    0.01006   -0.00074   -0.00307
 28 Pd   -0.00044    0.00312   -0.01251
 29 Pd   -0.01768   -0.01084   -0.00859
 30 Pd    0.00025   -0.00609    0.00011
 31 Pd   -0.00262    0.00168   -0.00934
 32 Pd    0.00549    0.00124    0.00389
 33 Pd   -0.00032   -0.00538    0.00808
 34 Pd    0.00400    0.00038   -0.00265
 35 Pd   -0.00724   -0.00644    0.01274
 36 Pd    0.00797   -0.00163   -0.00394
 37 Au    0.00459    0.00532   -0.00896
 38 Au    0.00233   -0.00909   -0.01214
 39 Pd    0.01399   -0.00099   -0.00302
 40 Pd   -0.00748    0.00891    0.00205

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.158    20.158   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.769   102.769   1.2% |
Hamiltonian:                                23.966     0.076   0.0% |
 Atomic:                                     2.934     1.695   0.0% |
  XC Correction:                             1.239     1.239   0.0% |
 Calculate atomic Hamiltonians:              7.544     7.544   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                13.341    13.341   0.2% |
LCAO initialization:                        80.972     0.456   0.0% |
 LCAO eigensolver:                           7.208     0.003   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.415     0.415   0.0% |
  Potential matrix:                          6.618     6.618   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              71.255    71.255   0.9% |
 Set positions (LCAO WFS):                   2.054     0.500   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.028     1.028   0.0% |
  ST tci:                                    0.396     0.396   0.0% |
  mktci:                                     0.127     0.127   0.0% |
PWDescriptor:                                0.566     0.566   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                7974.125   188.414   2.3% ||
 Davidson:                                6939.063  1493.064  18.0% |------|
  Apply H:                                 558.726   547.408   6.6% |--|
   HMM T:                                   11.318    11.318   0.1% |
  Subspace diag:                          1131.550     0.037   0.0% |
   calc_h_matrix:                          772.666   216.341   2.6% ||
    Apply H:                               556.324   544.394   6.6% |--|
     HMM T:                                 11.930    11.930   0.1% |
   diagonalize:                             22.342    22.342   0.3% |
   rotate_psi:                             336.505   336.505   4.1% |-|
  calc. matrices:                         2524.617  1407.109  17.0% |------|
   Apply H:                               1117.508  1094.592  13.2% |----|
    HMM T:                                  22.917    22.917   0.3% |
  diagonalize:                             564.177   564.177   6.8% |--|
  rotate_psi:                              666.930   666.930   8.0% |--|
 Density:                                  496.623     0.007   0.0% |
  Atomic density matrices:                   1.803     1.803   0.0% |
  Mix:                                     188.830   188.830   2.3% ||
  Multipole moments:                         0.145     0.145   0.0% |
  Pseudo density:                          305.838   305.831   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              321.381     1.413   0.0% |
  Atomic:                                   75.351    50.117   0.6% |
   XC Correction:                           25.234    25.234   0.3% |
  Calculate atomic Hamiltonians:           160.280   160.280   1.9% ||
  Communicate:                               0.052     0.052   0.0% |
  Poisson:                                   1.216     1.216   0.0% |
  XC 3D grid:                               83.070    83.070   1.0% |
 Orthonormalize:                            28.644     0.003   0.0% |
  calc_s_matrix:                             4.844     4.844   0.1% |
  inverse-cholesky:                          0.423     0.423   0.0% |
  projections:                              15.337    15.337   0.2% |
  rotate_psi_s:                              8.037     8.037   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      85.456    85.456   1.0% |
-------------------------------------------------------------------
Total:                                              8288.050 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 13:40:33 2023
