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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    94865
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: 184.57 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 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 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 Au     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 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     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 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:03  -153.174016
iter:   2 11:17:49  -144.489460  -1.26  -1.20
iter:   3 11:18:35  -147.452318  -1.54  -1.26
iter:   4 11:19:21  -153.319104  -1.20  -1.25
iter:   5 11:20:06  -139.761791  -0.59  -1.26
iter:   6 11:20:53  -129.483883  -1.43  -1.60
iter:   7 11:21:39  -120.493985  -1.61  -1.76
iter:   8 11:22:24  -119.249512  -2.29  -1.82
iter:   9 11:23:10  -118.805742  -2.08  -1.90
iter:  10 11:23:55  -119.074352  -2.55  -2.05
iter:  11 11:24:41  -118.205144  -2.93  -2.08
iter:  12 11:25:22  -118.110300  -3.37  -2.18
iter:  13 11:26:09  -117.967221c -2.92  -2.23
iter:  14 11:26:44  -117.907467c -2.86  -2.32
iter:  15 11:27:18  -117.813667c -3.39  -2.42
iter:  16 11:27:51  -117.813866c -3.85  -2.59
iter:  17 11:28:24  -117.771260c -3.64  -2.60
iter:  18 11:28:57  -117.770546c -4.18  -2.92
iter:  19 11:29:31  -117.766897c -4.30  -3.09
iter:  20 11:30:04  -117.766853c -4.98  -3.33
iter:  21 11:30:38  -117.765446c -5.39  -3.40
iter:  22 11:31:11  -117.765617c -5.43  -3.56
iter:  23 11:31:44  -117.765622c -5.59  -3.60
iter:  24 11:32:18  -117.765445c -6.19  -3.68
iter:  25 11:32:49  -117.765588c -6.34  -3.77
iter:  26 11:33:18  -117.765619c -5.85  -3.84
iter:  27 11:33:50  -117.765629c -6.45  -3.92
iter:  28 11:34:23  -117.765475c -6.91  -3.99
iter:  29 11:34:56  -117.765389c -6.68  -4.10c
iter:  30 11:35:29  -117.765389c -6.73  -4.11c
iter:  31 11:36:02  -117.765335c -7.16  -4.21c
iter:  32 11:36:35  -117.765413c -7.14  -4.32c
iter:  33 11:37:08  -117.765449c -6.92  -4.43c
iter:  34 11:37:41  -117.765466c -7.56c -4.22c

Converged after 34 iterations.

Dipole moment: (-3.432493, 0.140092, 0.252728) |e|*Ang

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

Kinetic:       -193.217897
Potential:      +18.851972
External:        +0.000000
XC:             +60.806552
Entropy (-ST):   -2.320607
Local:           -3.045790
--------------------------
Free energy:   -118.925770
Extrapolated:  -117.765466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30206    1.39583
  0   307     -0.29290    1.35654
  0   308     -0.26329    1.22118
  0   309     -0.21885    1.00269

  1   306     -0.25361    1.17465
  1   307     -0.22770    1.04686
  1   308     -0.19290    0.87358
  1   309     -0.15545    0.69561


Fermi level: -0.21832

No gap

Forces in eV/Ang:
  0 Pd   -0.00100    0.12760    0.11096
  1 Pd   -0.09498   -0.08188    0.11800
  2 Pd   -0.01192   -0.27552   -0.03627
  3 Pd   -0.04428    0.12014    0.11226
  4 Pd    0.13479    0.26253    0.12826
  5 Pd    0.12777   -0.10346    0.02015
  6 Pd    0.08807   -0.25569    0.17832
  7 Pd   -0.18083   -0.00961    0.00491
  8 Pd    0.02651    0.00130   -0.22724
  9 Pd   -0.08105    0.12391    0.07424
 10 Au   -0.00207   -0.18208   -0.49701
 11 Pd    0.03324    0.06759   -0.02031
 12 Au    0.15650    0.37997   -0.28057
 13 Pd    0.23015   -0.11712    0.04762
 14 Au    0.37200   -0.35797    0.02006
 15 Pd    0.27559    0.10583    0.15883
 16 Pd    0.21874    0.27497    0.34085
 17 Pd    0.10432    0.00978    0.12010
 18 Pd    0.15019   -0.00643    0.23144
 19 Pd   -0.07712   -0.12257    0.10078
 20 Pd    0.00291    0.00328   -1.11736
 21 Au    0.00785   -0.00457   -0.29387
 22 Pd    0.09057   -0.08304    0.09477
 23 Pd    0.01598   -0.00935    0.23149
 24 Pd    0.04728    0.24087   -0.06279
 25 Pd   -0.13249    0.13173   -0.00861
 26 Pd   -0.13557   -0.27496   -0.11065
 27 Pd   -0.08571   -0.00224   -0.09451
 28 Pd    0.16779    0.11435    0.04626
 29 Au    0.00780   -0.00586    0.29383
 30 Pd    0.06928   -0.01538   -0.06970
 31 Au    0.00332    0.01083   -0.31759
 32 Pd   -0.04051    0.08036   -0.05289
 33 Pd   -0.10783    0.00332    0.09567
 34 Pd   -0.24348   -0.24089   -0.07754
 35 Pd   -0.27252   -0.12453   -0.10536
 36 Au   -0.36241    0.35753    0.01790
 37 Pd   -0.21045    0.00683    0.05891
 38 Au   -0.15755   -0.16691    0.53944
 39 Pd   -0.14684   -0.00352    0.21600
 40 Pd    0.07059    0.02103   -0.04872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988109    0.012760   10.011096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984159    1.997259   10.011800    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987017    1.977895   12.001820    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989229    0.012014   12.016673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001688    0.026253   14.023721    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006434    1.995102   14.012910    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997017    1.979878   16.034174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975574   -0.000961   16.016833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990860    0.000130   17.999065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985552    2.017839   18.029213    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988002    3.992686    9.950299    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996981    6.023101    9.997969    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003859    6.054340   11.977390    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016672    3.999183   12.010209    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.025409    3.975098   14.012901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021216    6.026926   14.026777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010083    6.043840   16.050428    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004089    4.011873   16.028352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003228    4.010251   18.044934    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985944    6.004085   18.031867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993947    4.011222   19.915501    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999889   -0.000457    9.970613    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991819    1.997144   10.009477    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000702    2.004512   12.028597    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987490    0.024087   11.999168    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985855    0.013173   14.010034    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969204    1.977951   13.999830    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990533    2.005224   16.006891    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999541    0.011435   16.020968    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999884   -0.000586   18.051172    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.989690    2.003909   18.014819    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999436    4.011977    9.968241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.978711    6.024378    9.994711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988321    6.016674   12.015014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958414    3.986806   11.997694    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971852    3.998442   14.000359    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.946521    6.052095   14.012684    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978059    6.017026   16.022233    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.967006    3.994204   16.070286    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.984420    4.010543   18.043389    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989820    6.018445   18.016917    ( 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 11:38:48  -130.527070  -1.41
iter:   2 11:39:21  -202.595319  -0.80  -1.68
iter:   3 11:39:55  -127.208346  -1.41  -1.25
iter:   4 11:40:28  -119.693996  -1.97  -1.82
iter:   5 11:41:02  -118.584962  -2.53  -2.25
iter:   6 11:41:35  -118.458835  -3.23  -2.39
iter:   7 11:42:09  -118.345116c -2.79  -2.42
iter:   8 11:42:42  -118.098853  -3.71  -2.39
iter:   9 11:43:16  -118.039621c -3.36  -2.67
iter:  10 11:43:50  -118.026152c -3.91  -2.81
iter:  11 11:44:23  -118.017009c -4.49  -2.93
iter:  12 11:44:56  -118.013799c -4.66  -3.02
iter:  13 11:45:30  -118.017759c -5.03  -3.09
iter:  14 11:46:03  -118.011531c -4.50  -3.08
iter:  15 11:46:42  -118.011689c -4.82  -3.30
iter:  16 11:47:22  -118.011111c -5.09  -3.45
iter:  17 11:48:05  -118.010200c -5.27  -3.61
iter:  18 11:48:50  -118.009842c -5.41  -3.84
iter:  19 11:49:36  -118.010471c -5.94  -3.87
iter:  20 11:50:22  -118.009795c -6.07  -3.66
iter:  21 11:51:08  -118.009624c -6.59  -4.03c
iter:  22 11:51:54  -118.009655c -6.40  -4.15c
iter:  23 11:52:40  -118.009644c -6.52  -4.30c
iter:  24 11:53:24  -118.009653c -6.97  -4.37c
iter:  25 11:54:04  -118.009710c -7.22  -4.43c
iter:  26 11:54:46  -118.009701c -7.45c -4.56c

Converged after 26 iterations.

Dipole moment: (-4.827929, -4.363844, 0.252834) |e|*Ang

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

Kinetic:       -196.422550
Potential:      +21.343048
External:        +0.000000
XC:             +61.315510
Entropy (-ST):   -2.335113
Local:           -3.078152
--------------------------
Free energy:   -119.177257
Extrapolated:  -118.009701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30505    1.38698
  0   307     -0.28802    1.31229
  0   308     -0.26133    1.18741
  0   309     -0.22293    0.99767

  1   306     -0.25635    1.16329
  1   307     -0.23089    1.03742
  1   308     -0.20310    0.89886
  1   309     -0.16025    0.69437


Fermi level: -0.22340

No gap

Forces in eV/Ang:
  0 Pd    0.01460    0.11407   -0.07838
  1 Pd    0.00399   -0.05141    0.07719
  2 Pd    0.01989    0.03602   -0.02075
  3 Pd    0.11172    0.05606    0.01601
  4 Pd    0.03508   -0.00946    0.04036
  5 Pd    0.05450   -0.07538    0.06224
  6 Pd    0.02784    0.04586    0.06462
  7 Pd    0.08119    0.03283    0.13528
  8 Pd    0.03553    0.02440    0.01982
  9 Pd   -0.00237   -0.12479   -0.04208
 10 Au    0.00528   -0.04552   -0.14885
 11 Pd    0.04789    0.01831   -0.02603
 12 Au   -0.04125   -0.15628    0.09376
 13 Pd   -0.03268   -0.00571   -0.12541
 14 Au   -0.14400    0.11886    0.03825
 15 Pd   -0.02936    0.02644    0.03190
 16 Pd   -0.02900   -0.08835   -0.05431
 17 Pd    0.00202   -0.01997    0.08186
 18 Pd   -0.08363   -0.01582    0.02405
 19 Pd    0.00203    0.12538    0.02194
 20 Pd    0.01064   -0.00016   -0.50891
 21 Au   -0.01942    0.02558   -0.12441
 22 Pd   -0.00030   -0.04626    0.00759
 23 Pd   -0.02928   -0.05725   -0.07586
 24 Pd   -0.07391    0.02080   -0.05927
 25 Pd   -0.08462    0.06490    0.05618
 26 Pd   -0.01029    0.03084    0.08316
 27 Pd   -0.05733   -0.08232    0.04482
 28 Pd   -0.06127    0.02956    0.05599
 29 Au   -0.02459    0.01606    0.12407
 30 Pd    0.00924   -0.08413    0.06261
 31 Au   -0.01446   -0.02391   -0.20469
 32 Pd   -0.02619    0.02251    0.02763
 33 Pd   -0.04027    0.04764   -0.08292
 34 Pd    0.07985    0.03942    0.03633
 35 Pd    0.04206   -0.01648    0.08543
 36 Au    0.13514   -0.13583    0.06104
 37 Pd   -0.02912    0.04760    0.11267
 38 Au    0.07250    0.05435   -0.06735
 39 Pd    0.04437   -0.01195    0.08597
 40 Pd    0.00834    0.05480   -0.00990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989665    0.027493   10.004751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982783    1.990156   10.022372    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988936    1.976541   11.998891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.000439    0.020346   12.020535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008036    0.030226   14.030514    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.014743    1.985002   14.020008    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001694    1.979963   16.044536    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980894    0.002397   16.031520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995197    0.002786   17.996882    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983755    2.006733   18.026085    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988532    3.984313    9.924789    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002779    6.026362    9.994774    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.002385    6.044707   11.982169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017523    3.996339   11.997586    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.016949    3.981113   14.017408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023290    6.031790   14.033239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.011115    6.039538   16.051051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006290    4.009905   16.039467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997063    4.008422   18.051930    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984697    6.015280   18.036150    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995151    4.011268   19.839351    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.997943    0.002216    9.951604    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993509    1.990574   10.012098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997848    1.998159   12.024815    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980416    0.030912   11.991580    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.974207    0.022679   14.015931    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965516    1.976050   14.006696    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982718    1.996300   16.009929    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996122    0.016799   16.027888    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.997379    0.001035   18.070144    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992004    1.994541   18.020248    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.997938    4.009604    9.940120    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975115    6.028335    9.996686    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981926    6.021877   12.007889    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.962398    3.986478   12.000138    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971206    3.994296   14.007571    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954208    6.044242   14.019610    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.970915    6.022290   16.035509    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.971831    3.996892   16.073279    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.986414    4.009186   18.056771    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992062    6.024757   18.014923    ( 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 11:55:54  -125.093715  -2.02
iter:   2 11:56:38  -175.302498  -1.09  -1.82
iter:   3 11:57:23  -124.060940  -1.71  -1.36
iter:   4 11:58:09  -118.898557  -2.25  -1.96
iter:   5 11:58:54  -118.211483  -2.87  -2.40
iter:   6 11:59:39  -118.194996  -3.68  -2.70
iter:   7 12:00:25  -118.101720c -3.48  -2.71
iter:   8 12:01:10  -118.081529c -4.49  -2.87
iter:   9 12:01:54  -118.075770c -4.35  -2.99
iter:  10 12:02:40  -118.067336c -4.39  -3.14
iter:  11 12:03:26  -118.067195c -4.99  -3.34
iter:  12 12:04:10  -118.068947c -5.15  -3.40
iter:  13 12:04:56  -118.065756c -5.25  -3.31
iter:  14 12:05:41  -118.066075c -5.34  -3.63
iter:  15 12:06:25  -118.065611c -5.76  -3.65
iter:  16 12:07:09  -118.065527c -6.17  -3.76
iter:  17 12:07:54  -118.065229c -6.01  -3.91
iter:  18 12:08:39  -118.065390c -6.03  -4.02c
iter:  19 12:09:23  -118.065162c -6.68  -3.98
iter:  20 12:10:09  -118.065163c -6.80  -4.12c
iter:  21 12:10:55  -118.065132c -6.87  -4.29c
iter:  22 12:11:39  -118.065112c -7.05  -4.40c
iter:  23 12:12:25  -118.065147c -7.25  -4.44c
iter:  24 12:13:10  -118.065113c -7.44c -4.53c

Converged after 24 iterations.

Dipole moment: (-5.093974, -7.076229, 0.247274) |e|*Ang

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

Kinetic:       -198.094287
Potential:      +22.647921
External:        +0.000000
XC:             +61.609523
Entropy (-ST):   -2.334606
Local:           -3.060968
--------------------------
Free energy:   -119.232416
Extrapolated:  -118.065113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31144    1.38270
  0   307     -0.29160    1.29501
  0   308     -0.26359    1.16253
  0   309     -0.23066    0.99932

  1   306     -0.26099    1.14985
  1   307     -0.23659    1.02897
  1   308     -0.21052    0.89899
  1   309     -0.16836    0.69757


Fermi level: -0.23080

No gap

Forces in eV/Ang:
  0 Pd    0.02597   -0.00809   -0.01346
  1 Pd    0.02573   -0.01858    0.00065
  2 Pd    0.00533    0.07232    0.05472
  3 Pd   -0.00510   -0.05575   -0.02670
  4 Pd   -0.02327   -0.03398   -0.00182
  5 Pd   -0.06876    0.08233    0.02711
  6 Pd   -0.01278    0.07042   -0.01784
  7 Pd    0.03458   -0.01851    0.08448
  8 Pd    0.00474   -0.00815    0.05667
  9 Pd    0.01425   -0.16057   -0.05662
 10 Au   -0.00821    0.01094   -0.06139
 11 Pd   -0.01839    0.01940   -0.00137
 12 Au    0.00547   -0.03536   -0.01635
 13 Pd   -0.02923    0.01368   -0.03642
 14 Au    0.01292   -0.00508    0.01452
 15 Pd   -0.02867   -0.02779   -0.00182
 16 Pd   -0.01499   -0.03806   -0.03355
 17 Pd   -0.01365   -0.00404    0.03240
 18 Pd   -0.17634   -0.00237   -0.07539
 19 Pd   -0.01290    0.17703   -0.05011
 20 Pd   -0.00956   -0.01135   -0.06004
 21 Au   -0.01516    0.01534   -0.10447
 22 Pd   -0.02947    0.01481   -0.01548
 23 Pd    0.01921    0.04700   -0.08310
 24 Pd   -0.02451   -0.07009    0.03736
 25 Pd    0.07231   -0.08354    0.03972
 26 Pd    0.02081    0.02848    0.05021
 27 Pd    0.03868    0.00463    0.10111
 28 Pd   -0.05630   -0.02027    0.00745
 29 Au    0.01156    0.01239    0.12013
 30 Pd   -0.01791   -0.03157    0.04686
 31 Au    0.02360   -0.03030   -0.08872
 32 Pd    0.00642   -0.00459    0.03828
 33 Pd    0.02397   -0.00859   -0.01815
 34 Pd    0.00153    0.02557   -0.03491
 35 Pd    0.02436    0.03205    0.03715
 36 Au   -0.01614    0.01528    0.01161
 37 Pd    0.04542    0.01990    0.04439
 38 Au   -0.02350   -0.00989   -0.00692
 39 Pd    0.19604   -0.02161   -0.08025
 40 Pd   -0.00015    0.04321    0.00679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993317    0.032512   10.001452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984849    1.984946   10.026885    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990199    1.983209   12.004169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003631    0.017339   12.019341    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008265    0.029003   14.033427    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010216    1.990632   14.025904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002324    1.987028   16.047090    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985970    0.001349   16.046909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997465    0.002778   18.001643    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984375    1.984247   18.018603    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987733    3.981632    9.905634    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002851    6.030210    9.993353    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003341    6.039047   11.980445    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.015571    3.996322   11.988950    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017426    3.980765   14.020870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022087    6.030792   14.036195    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010865    6.034916   16.049091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006011    4.008767   16.047974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974614    4.007446   18.046692    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982298    6.039768   18.032253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994459    4.009948   19.798815    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.995476    0.004983    9.930734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991086    1.989532   10.011701    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999196    2.001426   12.014778    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.975198    0.026295   11.992968    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977930    0.016842   14.022745    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965946    1.977295   14.014566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984060    1.993627   16.022577    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989071    0.016923   16.031515    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.997897    0.003065   18.092869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991071    1.987322   18.027420    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000231    4.005194    9.917722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974370    6.029642   10.001680    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981907    6.022743   12.003669    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.962716    3.988125   11.996442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972426    3.995961   14.014036    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.953119    6.045142   14.023584    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.972637    6.026596   16.045897    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.969926    3.995791   16.076407    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009727    4.006103   18.053171    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993228    6.032295   18.014754    ( 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 12:14:18  -121.566824  -2.26
iter:   2 12:15:04  -154.876162  -1.37  -1.95
iter:   3 12:15:49  -121.662177  -1.99  -1.47
iter:   4 12:16:33  -118.332124  -2.46  -2.06
iter:   5 12:17:19  -118.132660  -3.22  -2.61
iter:   6 12:18:05  -118.137945c -4.06  -2.92
iter:   7 12:18:49  -118.106850c -4.23  -2.93
iter:   8 12:19:35  -118.105347c -4.37  -3.14
iter:   9 12:20:20  -118.100422c -4.65  -3.11
iter:  10 12:21:06  -118.096980c -4.79  -3.27
iter:  11 12:21:50  -118.096825c -5.47  -3.52
iter:  12 12:22:35  -118.096156c -5.50  -3.57
iter:  13 12:23:20  -118.095983c -5.43  -3.68
iter:  14 12:24:05  -118.095688c -6.02  -3.78
iter:  15 12:24:50  -118.095534c -6.17  -3.86
iter:  16 12:25:35  -118.095656c -6.29  -4.03c
iter:  17 12:26:21  -118.095536c -6.68  -4.35c
iter:  18 12:27:07  -118.095560c -7.19  -4.48c
iter:  19 12:27:52  -118.095555c -7.14  -4.57c
iter:  20 12:28:37  -118.095609c -7.40c -4.59c

Converged after 20 iterations.

Dipole moment: (-4.991381, -6.788466, 0.239659) |e|*Ang

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

Kinetic:       -200.314875
Potential:      +24.473760
External:        +0.000000
XC:             +61.962682
Entropy (-ST):   -2.328744
Local:           -3.052804
--------------------------
Free energy:   -119.259981
Extrapolated:  -118.095609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31794    1.37490
  0   307     -0.29790    1.28573
  0   308     -0.26949    1.15070
  0   309     -0.23838    0.99630

  1   306     -0.26748    1.14087
  1   307     -0.24304    1.01962
  1   308     -0.21609    0.88533
  1   309     -0.17525    0.69109


Fermi level: -0.23912

No gap

Forces in eV/Ang:
  0 Pd    0.00139   -0.01719    0.02359
  1 Pd    0.00471    0.00492   -0.02777
  2 Pd   -0.01981    0.02274    0.01794
  3 Pd   -0.00320   -0.02736    0.01319
  4 Pd   -0.00718   -0.02398    0.00588
  5 Pd    0.01644    0.00936    0.01128
  6 Pd   -0.03581   -0.00850   -0.01029
  7 Pd    0.00188   -0.00894   -0.04220
  8 Pd   -0.04909   -0.00437    0.04207
  9 Pd   -0.00054   -0.03822   -0.00657
 10 Au   -0.00433    0.01089   -0.01229
 11 Pd   -0.01098   -0.00230   -0.01440
 12 Au   -0.00018   -0.00428   -0.01628
 13 Pd    0.00845    0.02180   -0.02032
 14 Au   -0.00021    0.02558   -0.00588
 15 Pd   -0.00589   -0.01555    0.00566
 16 Pd   -0.02419    0.00762   -0.02091
 17 Pd    0.00946    0.01832    0.06925
 18 Pd   -0.07258    0.00391   -0.04253
 19 Pd   -0.01238    0.04351   -0.01826
 20 Pd   -0.00975   -0.00790   -0.01642
 21 Au    0.00581   -0.00518   -0.04950
 22 Pd   -0.00014    0.00201   -0.01148
 23 Pd    0.01142    0.02039    0.00221
 24 Pd    0.00234   -0.01979    0.01756
 25 Pd    0.00305   -0.00054    0.00748
 26 Pd   -0.00805    0.01350    0.00370
 27 Pd    0.02799   -0.00381    0.03588
 28 Pd    0.00181   -0.00910    0.02688
 29 Au    0.05404   -0.00330    0.10960
 30 Pd    0.00465   -0.03644    0.04789
 31 Au    0.00668    0.00270   -0.03238
 32 Pd    0.00518   -0.00115    0.00954
 33 Pd    0.01125   -0.02990   -0.02180
 34 Pd   -0.00946    0.01543   -0.02031
 35 Pd    0.00407    0.01225    0.00636
 36 Au   -0.00133   -0.01146   -0.00947
 37 Pd    0.03012    0.00333    0.02736
 38 Au   -0.01923   -0.00222   -0.05780
 39 Pd    0.08412   -0.00405   -0.04207
 40 Pd    0.00703    0.04674    0.02510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994910    0.034017   10.003208    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985798    1.982793   10.026010    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987911    1.987919   12.007995    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005749    0.013814   12.021744    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008504    0.026196   14.036514    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.012747    1.992076   14.030555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998077    1.987467   16.048295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988269    0.000167   16.047702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991576    0.002526   18.008605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984049    1.970040   18.014947    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986910    3.980766    9.892869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002176    6.031716    9.990238    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003728    6.035982   11.977594    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016828    3.998888   11.981403    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017068    3.984606   14.021806    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021724    6.029114   14.039277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007801    6.034527   16.046173    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007882    4.010861   16.062899    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956098    4.007432   18.040239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979345    6.055413   18.029156    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992975    4.008367   19.769773    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.995286    0.005477    9.913289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990744    1.988341   10.010458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000931    2.004527   12.011856    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972937    0.023420   11.994753    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977536    0.016616   14.026879    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964043    1.978832   14.018401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987302    1.990873   16.032177    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986954    0.016652   16.037800    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.005750    0.003446   18.119846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991961    1.978175   18.037486    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001734    4.003869    9.900930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974282    6.030647   10.004863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982391    6.019351   11.998223    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961488    3.990384   11.992449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972743    3.997427   14.017886    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.952959    6.043304   14.024505    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976152    6.029257   16.055371    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.966847    3.995161   16.070381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029619    4.004313   18.048228    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995129    6.042630   18.018037    ( 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 12:29:46  -118.879218  -2.57
iter:   2 12:30:31  -129.781004  -1.99  -2.26
iter:   3 12:31:15  -118.698279  -2.48  -1.74
iter:   4 12:32:00  -118.124477  -3.10  -2.41
iter:   5 12:32:44  -118.116758  -4.00  -3.10
iter:   6 12:33:29  -118.110621c -4.43  -3.15
iter:   7 12:34:14  -118.112974c -4.83  -3.32
iter:   8 12:34:59  -118.107878c -4.99  -3.25
iter:   9 12:35:43  -118.108183c -5.44  -3.58
iter:  10 12:36:28  -118.107478c -5.81  -3.61
iter:  11 12:37:13  -118.107429c -5.88  -3.72
iter:  12 12:37:57  -118.107251c -5.62  -3.84
iter:  13 12:38:43  -118.107401c -6.18  -3.89
iter:  14 12:39:29  -118.107208c -6.48  -4.11c
iter:  15 12:40:14  -118.107055c -6.37  -3.92
iter:  16 12:40:59  -118.107012c -6.61  -4.40c
iter:  17 12:41:45  -118.107089c -6.99  -4.48c
iter:  18 12:42:30  -118.107015c -7.51c -4.46c

Converged after 18 iterations.

Dipole moment: (-4.734179, -6.381108, 0.234440) |e|*Ang

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

Kinetic:       -202.011823
Potential:      +25.836186
External:        +0.000000
XC:             +62.278876
Entropy (-ST):   -2.323380
Local:           -3.048564
--------------------------
Free energy:   -119.268705
Extrapolated:  -118.107015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32248    1.36495
  0   307     -0.30272    1.27641
  0   308     -0.27479    1.14313
  0   309     -0.24491    0.99476

  1   306     -0.27361    1.13736
  1   307     -0.24875    1.01392
  1   308     -0.22142    0.87793
  1   309     -0.18037    0.68334


Fermi level: -0.24596

No gap

Forces in eV/Ang:
  0 Pd   -0.00570   -0.01825    0.02927
  1 Pd   -0.00482    0.00828   -0.02008
  2 Pd   -0.00168   -0.00481   -0.00103
  3 Pd   -0.00105    0.00239   -0.00161
  4 Pd   -0.01382   -0.00126   -0.01687
  5 Pd    0.00469    0.02079   -0.00305
  6 Pd   -0.01700   -0.02428   -0.01425
  7 Pd   -0.00572   -0.00085   -0.03179
  8 Pd   -0.03043   -0.00380    0.01680
  9 Pd   -0.00697    0.01252    0.00565
 10 Au   -0.00163    0.00733    0.01872
 11 Pd   -0.00816   -0.00255   -0.02171
 12 Au    0.00511    0.00940   -0.00732
 13 Pd    0.00981    0.00135    0.00801
 14 Au    0.03716   -0.00626   -0.00683
 15 Pd    0.01854   -0.01965    0.00001
 16 Pd   -0.01531    0.02637    0.01064
 17 Pd   -0.00146    0.00602    0.02718
 18 Pd   -0.00628    0.00779   -0.01243
 19 Pd   -0.00934   -0.01728   -0.00069
 20 Pd   -0.00508   -0.00051    0.02907
 21 Au    0.00764   -0.00694    0.01185
 22 Pd    0.00726   -0.00324   -0.00666
 23 Pd   -0.00223   -0.00289    0.00869
 24 Pd    0.00187    0.00700    0.00608
 25 Pd    0.01296   -0.00391   -0.01812
 26 Pd   -0.00622   -0.00822   -0.02706
 27 Pd    0.01347   -0.01700    0.01110
 28 Pd    0.00581   -0.00687   -0.00645
 29 Au    0.01832   -0.00797    0.04995
 30 Pd    0.01515    0.01006    0.01923
 31 Au    0.00085    0.00634    0.00212
 32 Pd    0.00770    0.00172   -0.02130
 33 Pd    0.00208   -0.00856   -0.00538
 34 Pd   -0.00946   -0.00136   -0.01488
 35 Pd   -0.02441    0.00497   -0.01074
 36 Au   -0.02324    0.01839   -0.02463
 37 Pd    0.01512    0.01935    0.00127
 38 Au    0.00119   -0.00598   -0.02214
 39 Pd    0.00633    0.00384    0.00998
 40 Pd    0.01470   -0.00378    0.02195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994472    0.032269   10.006168    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985489    1.983488   10.023824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987607    1.988198   12.008214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006068    0.013736   12.021651    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006958    0.025506   14.034896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.013370    1.994409   14.030707    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995885    1.985340   16.046788    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988223    0.000050   16.044687    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987923    0.002145   18.011261    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983379    1.969792   18.015066    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986681    3.981602    9.894104    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001302    6.031530    9.987661    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004045    6.035985   11.977087    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017628    3.999363   11.981346    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.020288    3.984881   14.021212    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023278    6.026812   14.039400    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005621    6.036793   16.046562    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007752    4.011613   16.066993    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953558    4.008234   18.038158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978208    6.055276   18.028742    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992331    4.008180   19.770842    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.996028    0.004841    9.913221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991369    1.987916   10.009552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000765    2.004387   12.012097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972748    0.023668   11.995514    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978904    0.016118   14.025417    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.963378    1.978468   14.016142    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988993    1.988698   16.034353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987067    0.015819   16.037668    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.008262    0.002674   18.127231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993569    1.978364   18.040542    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001922    4.004365    9.899759    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975092    6.030857   10.002985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982706    6.018260   11.996945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960821    3.990781   11.990698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.970581    3.998196   14.017352    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.951147    6.044447   14.022067    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978239    6.031614   16.056422    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.967040    3.994768   16.066806    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032203    4.004551   18.048779    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.996774    6.043144   18.020665    ( 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 12:43:39  -118.175492  -3.73
iter:   2 12:44:24  -120.035521  -2.99  -2.76
iter:   3 12:45:08  -118.129443  -3.38  -2.08
iter:   4 12:45:51  -118.109885  -4.29  -3.13
iter:   5 12:46:36  -118.109614c -5.23  -3.70
iter:   6 12:47:22  -118.109331c -5.73  -3.76
iter:   7 12:48:07  -118.109232c -5.97  -3.91
iter:   8 12:48:53  -118.109112c -6.31  -4.13c
iter:   9 12:49:39  -118.109243c -6.67  -4.26c
iter:  10 12:50:24  -118.109118c -6.90  -4.23c
iter:  11 12:51:06  -118.109166c -6.88  -4.30c
iter:  12 12:51:49  -118.109200c -7.39  -4.51c
iter:  13 12:52:32  -118.109148c -7.40  -4.54c
iter:  14 12:53:17  -118.109111c -7.45c -4.70c

Converged after 14 iterations.

Dipole moment: (-4.638685, -6.131869, 0.233511) |e|*Ang

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

Kinetic:       -202.703840
Potential:      +26.440387
External:        +0.000000
XC:             +62.380688
Entropy (-ST):   -2.322815
Local:           -3.064939
--------------------------
Free energy:   -119.270519
Extrapolated:  -118.109111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32256    1.36411
  0   307     -0.30313    1.27703
  0   308     -0.27548    1.14519
  0   309     -0.24543    0.99596

  1   306     -0.27422    1.13901
  1   307     -0.24905    1.01406
  1   308     -0.22178    0.87830
  1   309     -0.18005    0.68065


Fermi level: -0.24624

No gap

Forces in eV/Ang:
  0 Pd   -0.00237   -0.00459    0.02095
  1 Pd   -0.00222    0.00451   -0.00414
  2 Pd    0.00619   -0.00244   -0.00427
  3 Pd    0.00188    0.00465   -0.00041
  4 Pd    0.00268    0.00320   -0.01371
  5 Pd    0.00614   -0.00258    0.00069
  6 Pd   -0.00101   -0.01265   -0.00967
  7 Pd    0.00122    0.00120   -0.00266
  8 Pd   -0.00296    0.00191    0.01067
  9 Pd   -0.00485    0.00004   -0.00031
 10 Au    0.00084    0.00017    0.01578
 11 Pd   -0.00069   -0.00199   -0.01013
 12 Au    0.00599    0.00238    0.00063
 13 Pd    0.00851   -0.00401   -0.00561
 14 Au    0.01260   -0.00253   -0.00005
 15 Pd    0.01086    0.00158    0.00298
 16 Pd   -0.00256    0.01277   -0.00477
 17 Pd    0.00407   -0.00020    0.00935
 18 Pd    0.00767    0.00132    0.00063
 19 Pd   -0.00088   -0.00345   -0.00038
 20 Pd   -0.00665    0.00122   -0.00562
 21 Au    0.00268   -0.00250    0.01917
 22 Pd    0.00297   -0.00112   -0.00006
 23 Pd   -0.00649    0.00095   -0.00385
 24 Pd   -0.00142    0.00470   -0.00798
 25 Pd   -0.00530    0.00492   -0.01106
 26 Pd   -0.00403    0.00126   -0.01738
 27 Pd    0.00262   -0.01075    0.00320
 28 Pd   -0.00644    0.00124   -0.00569
 29 Au   -0.00119   -0.00518    0.02809
 30 Pd    0.00660    0.01253    0.00945
 31 Au   -0.00106    0.00098    0.00617
 32 Pd    0.00252    0.00192   -0.01221
 33 Pd   -0.00427   -0.00174   -0.01205
 34 Pd   -0.00547   -0.00286   -0.00613
 35 Pd   -0.00724   -0.00328   -0.00020
 36 Au   -0.00862   -0.00035   -0.01713
 37 Pd    0.00312    0.01118    0.00618
 38 Au   -0.00443   -0.00248   -0.01014
 39 Pd   -0.00037    0.00444    0.00904
 40 Pd    0.00285   -0.01300    0.01729

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.338    19.338   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.181    87.181   1.5% ||
Hamiltonian:                                13.517     0.069   0.0% |
 Atomic:                                     3.511     2.780   0.0% |
  XC Correction:                             0.732     0.732   0.0% |
 Calculate atomic Hamiltonians:              6.195     6.195   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.688     3.688   0.1% |
LCAO initialization:                        73.564     0.304   0.0% |
 LCAO eigensolver:                           5.261     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.084     0.084   0.0% |
  Orbital Layouts:                           0.284     0.284   0.0% |
  Potential matrix:                          4.807     4.807   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              66.532    66.532   1.1% |
 Set positions (LCAO WFS):                   1.466     0.613   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.600     0.600   0.0% |
  ST tci:                                    0.193     0.193   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.603     0.603   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5698.744   246.959   4.2% |-|
 Davidson:                                4736.731   909.056  15.3% |-----|
  Apply H:                                 479.835   468.768   7.9% |--|
   HMM T:                                   11.067    11.067   0.2% |
  Subspace diag:                           848.167     0.030   0.0% |
   calc_h_matrix:                          630.642   144.857   2.4% ||
    Apply H:                               485.786   473.290   8.0% |--|
     HMM T:                                 12.496    12.496   0.2% |
   diagonalize:                             16.050    16.050   0.3% |
   rotate_psi:                             201.444   201.444   3.4% ||
  calc. matrices:                         1825.682   862.960  14.6% |-----|
   Apply H:                                962.723   940.688  15.9% |-----|
    HMM T:                                  22.035    22.035   0.4% |
  diagonalize:                             300.686   300.686   5.1% |-|
  rotate_psi:                              373.304   373.304   6.3% |--|
 Density:                                  431.050     0.006   0.0% |
  Atomic density matrices:                   1.556     1.556   0.0% |
  Mix:                                     166.325   166.325   2.8% ||
  Multipole moments:                         0.096     0.096   0.0% |
  Pseudo density:                          263.067   263.062   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              266.778     1.238   0.0% |
  Atomic:                                   65.715    49.513   0.8% |
   XC Correction:                           16.202    16.202   0.3% |
  Calculate atomic Hamiltonians:           125.906   125.906   2.1% ||
  Communicate:                               0.247     0.247   0.0% |
  Poisson:                                   1.039     1.039   0.0% |
  XC 3D grid:                               72.632    72.632   1.2% |
 Orthonormalize:                            17.226     0.002   0.0% |
  calc_s_matrix:                             3.094     3.094   0.1% |
  inverse-cholesky:                          0.255     0.255   0.0% |
  projections:                               9.150     9.150   0.2% |
  rotate_psi_s:                              4.725     4.725   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.430    35.430   0.6% |
-------------------------------------------------------------------
Total:                                              5928.403 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:53:34 2023
