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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 10:55:01 2023
Arch:   x86_64
Pid:    68682
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.44 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:57:31  -152.478754
iter:   2 10:58:33  -142.960958  -1.27  -1.20
iter:   3 10:59:24  -148.769131  -1.46  -1.27
iter:   4 11:00:12  -145.703970  -1.24  -1.25
iter:   5 11:00:56  -136.309207  -0.61  -1.29
iter:   6 11:01:45  -125.762383  -1.62  -1.63
iter:   7 11:02:24  -119.745620  -1.76  -1.76
iter:   8 11:03:06  -118.799052  -2.25  -1.82
iter:   9 11:04:02  -119.420813  -2.25  -1.94
iter:  10 11:04:50  -117.924528  -2.57  -1.99
iter:  11 11:05:36  -117.684651  -2.86  -2.15
iter:  12 11:06:23  -117.563502  -2.84  -2.21
iter:  13 11:07:15  -117.510273c -3.29  -2.26
iter:  14 11:08:00  -117.448410c -3.24  -2.32
iter:  15 11:08:37  -117.552339c -3.37  -2.38
iter:  16 11:09:28  -117.425217c -3.63  -2.36
iter:  17 11:10:12  -117.394170c -3.92  -2.51
iter:  18 11:11:06  -117.393795c -3.68  -2.61
iter:  19 11:11:45  -117.385373c -4.18  -2.73
iter:  20 11:12:28  -117.377688c -4.37  -2.79
iter:  21 11:13:06  -117.380688c -4.42  -2.86
iter:  22 11:13:49  -117.377754c -4.34  -2.89
iter:  23 11:14:43  -117.369051c -4.56  -2.94
iter:  24 11:15:11  -117.367563c -4.79  -3.04
iter:  25 11:17:59  -117.366467c -4.31  -3.12
iter:  26 11:19:57  -117.365008c -5.36  -3.36
iter:  27 11:21:58  -117.364484c -5.71  -3.48
iter:  28 11:22:58  -117.365911c -5.44  -3.60
iter:  29 11:24:45  -117.363814c -5.44  -3.45
iter:  30 11:25:47  -117.363808c -5.99  -3.86
iter:  31 11:26:48  -117.363898c -5.91  -3.98
iter:  32 11:27:41  -117.363849c -6.84  -4.19c
iter:  33 11:28:27  -117.363881c -6.62  -4.24c
iter:  34 11:29:23  -117.363855c -7.14  -4.43c
iter:  35 11:30:19  -117.363881c -7.55c -4.48c

Converged after 35 iterations.

Dipole moment: (-3.983511, -0.175755, 0.031815) |e|*Ang

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

Kinetic:       -190.158124
Potential:      +19.843814
External:        +0.000000
XC:             +56.885816
Entropy (-ST):   -2.208795
Local:           -2.830990
--------------------------
Free energy:   -118.468278
Extrapolated:  -117.363881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35932    1.47992
  0   304     -0.32758    1.34887
  0   305     -0.30110    1.22770
  0   306     -0.28324    1.14153

  1   303     -0.27685    1.11009
  1   304     -0.27078    1.08002
  1   305     -0.25598    1.00616
  1   306     -0.22803    0.86722


Fermi level: -0.25474

No gap

Forces in eV/Ang:
  0 Pd   -0.08970    0.10366    0.19207
  1 Pd   -0.12744   -0.00101    0.10690
  2 Pd    0.23538   -0.12101   -0.20370
  3 Pd   -0.11337    0.04500    0.00932
  4 Pd    0.01529   -0.13671   -0.15324
  5 Pd   -0.12617   -0.01307   -0.15310
  6 Pd   -0.31994   -0.03034    0.02599
  7 Au   -0.21266   -0.16052   -0.16078
  8 Pd   -0.23658   -0.10875   -0.07575
  9 Au   -0.11995   -0.15618    0.78009
 10 Pd    0.03787   -0.08877    0.07089
 11 Au    0.00851    0.00426   -0.27788
 12 Pd   -0.05519    0.11143    0.05446
 13 Pd   -0.12209   -0.04050   -0.03243
 14 Pd    0.15134    0.13053    0.02184
 15 Pd    0.01023    0.02284   -0.25642
 16 Pd   -0.29707    0.02268    0.00000
 17 Au   -0.00412    0.19706   -0.22383
 18 Pd   -0.33706    0.10544    0.10341
 19 Pd   -0.08105    0.04375    0.24718
 20 Au    0.00682    0.08537   -0.43080
 21 Pd    0.08634   -0.03400    0.06269
 22 Pd    0.12541   -0.12943   -0.06472
 23 Au   -0.32760   -0.17063   -0.30350
 24 Pd    0.12504   -0.22965   -0.20455
 25 Pd   -0.02258   -0.28149   -0.03030
 26 Au    0.17386   -0.16791    0.33488
 27 Pd    0.31330    0.12998   -0.06984
 28 Pd    0.15403   -0.11253    0.05968
 29 Au    0.34137   -0.13193    0.48441
 30 Pd    0.09000    0.06526   -0.16832
 31 Pd   -0.03920    0.04321   -0.06027
 32 Pd   -0.01073    0.12687    0.08749
 33 Pd    0.05391    0.11423    0.05503
 34 Au    0.17372    0.32168   -0.29298
 35 Pd   -0.15384    0.26223    0.12429
 36 Pd   -0.00933    0.13406    0.15628
 37 Pd    0.29724   -0.14059   -0.09869
 38 Pd   -0.00325    0.11900    0.33516
 39 Pd    0.34734    0.11786    0.11491
 40 Pd    0.07194   -0.05218   -0.18541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979240    0.010366   10.019207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980912    2.005346   10.010690    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011747    1.993347   11.985077    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982320    0.004500   12.006380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989738   -0.013671   13.995571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981040    2.004141   13.995584    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.956216    2.002413   16.018941    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.972391   -0.016052   16.000264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964551   -0.010875   18.014215    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.981662    1.989829   18.099799    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991996    4.002018   10.007089    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994508    6.016768    9.972212    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982690    6.027485   12.010893    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981448    4.006845   12.002204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003343    4.023948   14.013079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994679    6.018626   13.985253    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.958502    6.018610   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993244    4.030601   15.993959    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954503    4.021439   18.032131    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985551    6.020717   18.046507    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994339    4.019432   19.984157    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007738   -0.003400   10.006269    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995303    1.992504    9.993528    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.966344    1.988384   11.975097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995266   -0.022965   11.984992    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996846   -0.028149   14.007864    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000148    1.988656   14.044383    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.030433    2.018445   16.009358    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998165   -0.011253   16.022310    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.033241   -0.013193   18.070231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991762    2.011973   18.004958    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995184    4.015216    9.993973    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981689    6.029029   10.008749    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.004495    6.027766   12.010950    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.000133    4.043063   11.976149    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983720    4.037118   14.023324    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981828    6.029748   14.026522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028828    6.002283   16.006473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982437    4.022795   16.049859    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033838    4.022680   18.033281    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989956    6.011124   18.003248    ( 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 11:31:38  -121.154194  -1.52
iter:   2 11:32:22  -130.095098  -1.74  -1.96
iter:   3 11:33:17  -118.915892  -2.15  -1.71
iter:   4 11:34:13  -117.844147  -2.63  -2.15
iter:   5 11:34:57  -117.692512  -3.14  -2.43
iter:   6 11:35:50  -117.751463c -3.00  -2.55
iter:   7 11:36:45  -117.572675c -3.73  -2.51
iter:   8 11:37:34  -117.560557c -3.83  -2.85
iter:   9 11:38:22  -117.556547c -4.43  -2.99
iter:  10 11:39:18  -117.557888c -4.67  -3.08
iter:  11 11:40:13  -117.553079c -4.65  -3.11
iter:  12 11:40:58  -117.553640c -5.04  -3.30
iter:  13 11:41:54  -117.553822c -5.16  -3.35
iter:  14 11:42:50  -117.552869c -5.41  -3.44
iter:  15 11:43:33  -117.552385c -5.15  -3.61
iter:  16 11:44:28  -117.552018c -5.59  -3.74
iter:  17 11:45:24  -117.552042c -6.02  -3.77
iter:  18 11:46:07  -117.551856c -6.36  -3.81
iter:  19 11:47:03  -117.551725c -6.29  -3.90
iter:  20 11:48:04  -117.551746c -6.43  -3.98
iter:  21 11:49:01  -117.551733c -6.58  -4.07c
iter:  22 11:49:47  -117.551780c -6.81  -4.19c
iter:  23 11:50:46  -117.551747c -6.85  -4.24c
iter:  24 11:51:43  -117.551749c -7.27  -4.26c
iter:  25 11:52:28  -117.551760c -7.30  -4.39c
iter:  26 11:53:25  -117.551734c -7.33  -4.43c
iter:  27 11:54:25  -117.551736c -7.23  -4.41c
iter:  28 11:55:22  -117.551738c -7.76c -4.56c

Converged after 28 iterations.

Dipole moment: (-2.225239, 4.610269, 0.029685) |e|*Ang

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

Kinetic:       -194.939893
Potential:      +23.811679
External:        +0.000000
XC:             +57.574780
Entropy (-ST):   -2.215831
Local:           -2.890388
--------------------------
Free energy:   -118.659653
Extrapolated:  -117.551738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35373    1.44724
  0   304     -0.33220    1.35716
  0   305     -0.30252    1.22149
  0   306     -0.28792    1.15105

  1   303     -0.28254    1.12468
  1   304     -0.27322    1.07857
  1   305     -0.25850    1.00511
  1   306     -0.22650    0.84634


Fermi level: -0.25748

No gap

Forces in eV/Ang:
  0 Pd   -0.01105    0.00731    0.02149
  1 Pd   -0.09876   -0.01056   -0.08111
  2 Pd   -0.09524    0.01766    0.03017
  3 Pd   -0.03447   -0.11013   -0.06168
  4 Pd   -0.00736   -0.05125   -0.08360
  5 Pd   -0.01571   -0.02488    0.05719
  6 Pd    0.14597    0.04897    0.14327
  7 Au    0.10027    0.06012    0.18171
  8 Pd   -0.10145   -0.06259   -0.00828
  9 Au   -0.02121   -0.23258    0.10677
 10 Pd    0.05975   -0.01337   -0.03025
 11 Au   -0.01396    0.02521   -0.13086
 12 Pd    0.07284    0.02554   -0.04218
 13 Pd   -0.01466    0.08097   -0.06386
 14 Pd   -0.08182    0.02722   -0.03950
 15 Pd   -0.02853    0.03886   -0.12327
 16 Pd   -0.01415   -0.04188   -0.01083
 17 Au   -0.04896   -0.07491    0.23963
 18 Pd   -0.10166    0.03773    0.02028
 19 Pd   -0.02097    0.11691   -0.00951
 20 Au    0.01093    0.12943   -0.16476
 21 Pd    0.02169   -0.06844   -0.02998
 22 Pd    0.04469   -0.04581    0.00255
 23 Au    0.20077    0.06639    0.09236
 24 Pd   -0.01367    0.06760    0.02644
 25 Pd    0.01382    0.00316   -0.00569
 26 Au   -0.06337    0.09370   -0.29640
 27 Pd   -0.13908   -0.05761    0.12904
 28 Pd   -0.04652   -0.05324    0.05561
 29 Au    0.06688   -0.04040    0.13647
 30 Pd    0.03838   -0.00049   -0.00958
 31 Pd   -0.02422    0.03711   -0.01732
 32 Pd    0.00183    0.09666   -0.08056
 33 Pd   -0.04309    0.00163   -0.04344
 34 Au   -0.06007   -0.16378    0.10745
 35 Pd    0.12045   -0.04224   -0.16524
 36 Pd    0.02672   -0.02702   -0.00309
 37 Pd   -0.00093    0.07718    0.09498
 38 Pd    0.03512    0.02144    0.01250
 39 Pd    0.10263    0.03295    0.03037
 40 Pd    0.04407    0.00453    0.04259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976522    0.012981   10.024816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969062    2.004312   10.004859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.006925    1.992815   11.984224    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976914   -0.005264   12.000618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989312   -0.021121   13.984702    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977202    2.001506   13.998263    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964358    2.006565   16.033202    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.978116   -0.013228   16.014779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.950430   -0.018901   18.012022    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.977410    1.964575   18.124453    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998442    3.999095   10.005485    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993322    6.019272    9.954499    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988679    6.031997   12.007840    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977786    4.013888   11.995462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998262    4.028973   14.009682    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992123    6.022785   13.968666    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.951663    6.014999   16.015301    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.988458    4.027028   16.012884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938509    4.027013   18.035988    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982039    6.032771   18.050151    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995516    4.033457   19.960364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011416   -0.010611   10.004542    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001914    1.985711    9.992580    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979617    1.991624   11.978386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996256   -0.020696   11.983764    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997759   -0.033035   14.006758    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997258    1.994574   14.022044    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.022831    2.015300   16.020485    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996530   -0.018450   16.028760    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.045969   -0.019512   18.092291    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997113    2.013129   18.000933    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992131    4.019582    9.991195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981667    6.040667   10.002613    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001344    6.030029   12.007786    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997558    4.033239   11.981084    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992470    4.037889   14.009720    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984226    6.029621   14.029106    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.034218    6.007115   16.013791    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985755    4.027052   16.057241    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050116    4.028024   18.038321    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995521    6.010599   18.003926    ( 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 11:56:44  -118.427605  -2.32
iter:   2 11:57:30  -119.785536  -2.36  -2.25
iter:   3 11:58:28  -118.969472  -2.61  -2.10
iter:   4 11:59:27  -117.638075  -3.27  -2.16
iter:   5 12:00:26  -117.613823  -3.92  -2.88
iter:   6 12:01:12  -117.604861c -4.40  -3.00
iter:   7 12:02:08  -117.600881c -4.51  -3.19
iter:   8 12:03:05  -117.599643c -4.70  -3.31
iter:   9 12:04:03  -117.600597c -5.38  -3.47
iter:  10 12:04:49  -117.599511c -5.64  -3.41
iter:  11 12:05:47  -117.599434c -5.32  -3.58
iter:  12 12:06:46  -117.599519c -5.85  -3.77
iter:  13 12:07:32  -117.599447c -6.31  -3.84
iter:  14 12:08:29  -117.599132c -5.97  -3.91
iter:  15 12:09:27  -117.599301c -6.25  -4.10c
iter:  16 12:10:24  -117.598984c -6.62  -3.95
iter:  17 12:11:09  -117.598954c -6.66  -4.14c
iter:  18 12:12:06  -117.598944c -6.92  -4.33c
iter:  19 12:13:04  -117.598944c -7.42c -4.44c

Converged after 19 iterations.

Dipole moment: (-1.597808, 6.582868, 0.024742) |e|*Ang

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

Kinetic:       -197.280288
Potential:      +25.705067
External:        +0.000000
XC:             +57.950297
Entropy (-ST):   -2.213638
Local:           -2.867201
--------------------------
Free energy:   -118.705763
Extrapolated:  -117.598944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35606    1.44514
  0   304     -0.33544    1.35882
  0   305     -0.30341    1.21208
  0   306     -0.29283    1.16103

  1   303     -0.28380    1.11678
  1   304     -0.27649    1.08058
  1   305     -0.26252    1.01089
  1   306     -0.22831    0.84120


Fermi level: -0.26034

No gap

Forces in eV/Ang:
  0 Pd    0.00036   -0.01041   -0.02918
  1 Pd   -0.00754   -0.02101   -0.01181
  2 Pd   -0.01364    0.02667    0.03448
  3 Pd    0.05490    0.02726   -0.07081
  4 Pd   -0.00762    0.03661    0.05161
  5 Pd    0.01191    0.00632    0.03480
  6 Pd    0.04460    0.00066   -0.00171
  7 Au    0.04942    0.00869    0.07096
  8 Pd   -0.05670   -0.05001    0.02166
  9 Au   -0.00523   -0.13402    0.08137
 10 Pd   -0.00196    0.01593   -0.01703
 11 Au   -0.01449    0.01981   -0.11177
 12 Pd   -0.02752   -0.05373   -0.09374
 13 Pd    0.02047   -0.00107   -0.04180
 14 Pd   -0.00133   -0.01024    0.01378
 15 Pd    0.01461   -0.03050    0.07400
 16 Pd    0.08974   -0.00612   -0.02941
 17 Au    0.03405   -0.02285    0.11562
 18 Pd   -0.00623    0.01320    0.04329
 19 Pd   -0.01724    0.09945   -0.03972
 20 Au    0.00918    0.09566   -0.09816
 21 Pd   -0.00560   -0.00646   -0.01228
 22 Pd    0.01298   -0.01126   -0.01930
 23 Au   -0.02592   -0.00461   -0.02155
 24 Pd   -0.03253    0.01146    0.02858
 25 Pd   -0.00256    0.04206    0.01623
 26 Au    0.00089   -0.00719    0.03858
 27 Pd   -0.05687   -0.02156    0.05375
 28 Pd   -0.03889    0.08170   -0.05976
 29 Au    0.04398   -0.01631    0.10772
 30 Pd    0.00744   -0.01638    0.01553
 31 Pd   -0.00422    0.01437    0.00037
 32 Pd    0.01719    0.00888   -0.02387
 33 Pd    0.00604   -0.01845   -0.06632
 34 Au    0.00242    0.02189   -0.05605
 35 Pd   -0.02398   -0.01653    0.01753
 36 Pd   -0.00485   -0.02563   -0.04798
 37 Pd   -0.08210    0.00872    0.03405
 38 Pd   -0.01812   -0.06364   -0.09575
 39 Pd    0.02075   -0.00028    0.01243
 40 Pd    0.02434    0.00458    0.09710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975019    0.013252   10.024398    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962620    2.001254   10.001483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004348    1.995354   11.987214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981006   -0.005674   11.989431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988256   -0.020271   13.985939    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976507    2.001146   14.002991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971775    2.008218   16.039001    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985647   -0.011738   16.028880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.936385   -0.028985   18.013464    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.974429    1.936648   18.148516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001038    3.999458   10.003031    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991062    6.022802    9.931890    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987450    6.027672   11.995119    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978253    4.016470   11.987298    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996717    4.030390   14.010107    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992943    6.020799   13.969849    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.958645    6.012851   16.011194    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990719    4.023633   16.034090    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929522    4.031466   18.043484    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978048    6.050389   18.047865    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997183    4.051613   19.936218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012646   -0.014557   10.002591    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006863    1.980883    9.989467    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.980300    1.991574   11.975606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993192   -0.019419   11.985856    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997709   -0.031133   14.008187    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997002    1.995319   14.019236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014073    2.011924   16.031466    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991726   -0.011743   16.024236    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.058347   -0.024788   18.117171    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000681    2.011869   18.000412    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990156    4.023387    9.989808    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983755    6.047186    9.997510    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001055    6.029200   11.998451    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997623    4.033449   11.974720    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992354    4.037389   14.006886    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984565    6.027001   14.024917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027595    6.009532   16.020601    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984845    4.021419   16.049913    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061084    4.030755   18.042503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001204    6.010706   18.015465    ( 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 12:14:27  -118.138400  -2.54
iter:   2 12:15:26  -118.323085  -2.56  -2.32
iter:   3 12:16:11  -118.419241c -2.98  -2.36
iter:   4 12:17:08  -117.638704  -3.57  -2.26
iter:   5 12:18:05  -117.631909  -4.52  -3.10
iter:   6 12:19:02  -117.627706c -4.55  -3.19
iter:   7 12:19:48  -117.625957c -4.82  -3.31
iter:   8 12:21:09  -117.625743c -5.37  -3.52
iter:   9 12:22:16  -117.625660c -5.52  -3.59
iter:  10 12:23:17  -117.631184c -5.43  -3.70
iter:  11 12:24:13  -117.625718c -5.56  -3.32
iter:  12 12:25:02  -117.625733c -6.18  -3.93
iter:  13 12:26:02  -117.625593c -6.15  -4.02c
iter:  14 12:27:02  -117.625514c -6.65  -4.16c
iter:  15 12:28:00  -117.625416c -6.50  -4.26c
iter:  16 12:28:47  -117.625388c -6.61  -4.31c
iter:  17 12:29:49  -117.625402c -7.15  -4.20c
iter:  18 12:30:50  -117.625367c -7.43c -4.38c

Converged after 18 iterations.

Dipole moment: (-1.414499, 6.883380, 0.020518) |e|*Ang

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

Kinetic:       -200.056817
Potential:      +27.980862
External:        +0.000000
XC:             +58.410694
Entropy (-ST):   -2.211275
Local:           -2.854468
--------------------------
Free energy:   -118.731005
Extrapolated:  -117.625367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36009    1.44517
  0   304     -0.33958    1.35934
  0   305     -0.30623    1.20635
  0   306     -0.29821    1.16764

  1   303     -0.28722    1.11379
  1   304     -0.27853    1.07072
  1   305     -0.26672    1.01180
  1   306     -0.23215    0.84033


Fermi level: -0.26436

No gap

Forces in eV/Ang:
  0 Pd    0.00054   -0.00378   -0.03208
  1 Pd    0.01510   -0.00754   -0.00350
  2 Pd    0.02301    0.00834    0.02329
  3 Pd    0.01179    0.00421    0.00285
  4 Pd    0.03891    0.00812    0.03210
  5 Pd    0.01645    0.01563    0.00859
  6 Pd    0.01571   -0.01363   -0.00621
  7 Au    0.00171    0.01673   -0.01968
  8 Pd   -0.03904   -0.02090    0.01203
  9 Au   -0.00856   -0.03665    0.07089
 10 Pd   -0.01091    0.00548   -0.03318
 11 Au   -0.00877    0.00797   -0.06971
 12 Pd    0.01138   -0.00496   -0.02302
 13 Pd    0.01597   -0.00505   -0.00909
 14 Pd    0.05060   -0.01515    0.01350
 15 Pd    0.00983   -0.01220    0.05205
 16 Pd    0.01110    0.01135   -0.01589
 17 Au    0.02917   -0.03196    0.04509
 18 Pd    0.00959   -0.01189    0.00161
 19 Pd   -0.00614    0.06553   -0.01293
 20 Au    0.01341    0.04936   -0.03179
 21 Pd   -0.00260    0.01833   -0.02658
 22 Pd   -0.00908    0.00763   -0.01762
 23 Au   -0.05216    0.00675   -0.02999
 24 Pd   -0.00924   -0.00915    0.02028
 25 Pd   -0.02775    0.01177    0.00105
 26 Au   -0.01136    0.00108    0.08100
 27 Pd   -0.00577   -0.00386    0.03503
 28 Pd   -0.02462    0.00797   -0.02542
 29 Au    0.04947   -0.00888    0.06481
 30 Pd   -0.00139   -0.00784    0.01384
 31 Pd   -0.00008   -0.00413   -0.01435
 32 Pd    0.00895   -0.01137   -0.02558
 33 Pd   -0.01330   -0.01014   -0.02275
 34 Au   -0.00837    0.02146   -0.05157
 35 Pd   -0.05521   -0.01218    0.04414
 36 Pd   -0.02164   -0.00382   -0.01690
 37 Pd    0.00480   -0.00235    0.01530
 38 Pd   -0.02213   -0.00451   -0.04092
 39 Pd    0.01037   -0.01387   -0.00547
 40 Pd    0.00186   -0.01501    0.01377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973777    0.013548   10.020841    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959360    1.998741    9.998095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005823    1.997325   11.991619    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982561   -0.008068   11.984543    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994055   -0.020976   13.988182    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977740    2.002747   14.006670    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979076    2.007803   16.044188    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.990028   -0.007750   16.034605    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.921244   -0.038055   18.015183    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.970775    1.914071   18.175336    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002077    3.999551    9.996431    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.988566    6.025981    9.907953    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990682    6.026870   11.986401    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979837    4.018608   11.981156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002867    4.029958   14.011395    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994020    6.019456   13.973532    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960542    6.012901   16.006996    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994697    4.016361   16.053851    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923250    4.032699   18.047352    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974692    6.070274   18.046210    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.000237    4.069675   19.916016    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013757   -0.015066    9.997177    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009026    1.978468    9.985325    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.976053    1.993582   11.970800    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991048   -0.019852   11.989374    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993496   -0.030172   14.008474    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.994261    1.997480   14.024702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008100    2.009295   16.043993    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985758   -0.010500   16.020650    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.074235   -0.029862   18.142416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.003248    2.010566   18.001213    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988573    4.025279    9.986195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985860    6.051007    9.989914    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997882    6.028013   11.990835    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995560    4.034084   11.965784    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986034    4.035566   14.008998    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981913    6.025536   14.021665    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027935    6.011359   16.027446    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981992    4.020193   16.043277    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.071297    4.031048   18.044523    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.005037    6.008151   18.021560    ( 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 12:32:13  -118.140498  -2.62
iter:   2 12:33:12  -120.847327  -2.42  -2.35
iter:   3 12:34:12  -118.182392  -2.69  -2.02
iter:   4 12:34:58  -117.671642  -3.50  -2.38
iter:   5 12:35:58  -117.645622  -4.12  -2.97
iter:   6 12:37:01  -117.641043c -4.62  -3.19
iter:   7 12:38:02  -117.638705c -4.81  -3.38
iter:   8 12:38:57  -117.638246c -5.29  -3.50
iter:   9 12:39:46  -117.638940c -5.69  -3.61
iter:  10 12:40:46  -117.638255c -5.84  -3.61
iter:  11 12:41:47  -117.638372c -5.70  -3.73
iter:  12 12:42:46  -117.638265c -6.17  -3.92
iter:  13 12:43:33  -117.638268c -6.58  -4.06c
iter:  14 12:44:33  -117.638066c -6.31  -4.05c
iter:  15 12:45:33  -117.637992c -6.36  -4.24c
iter:  16 12:46:34  -117.637930c -7.06  -4.10c
iter:  17 12:47:20  -117.637868c -7.03  -4.39c
iter:  18 12:48:18  -117.637870c -7.05  -4.55c
iter:  19 12:49:17  -117.637857c -7.84c -4.72c

Converged after 19 iterations.

Dipole moment: (-1.409586, 7.400506, 0.016329) |e|*Ang

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

Kinetic:       -202.904611
Potential:      +30.331510
External:        +0.000000
XC:             +58.911049
Entropy (-ST):   -2.209210
Local:           -2.871200
--------------------------
Free energy:   -118.742462
Extrapolated:  -117.637857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36402    1.44411
  0   304     -0.34379    1.35939
  0   305     -0.31080    1.20816
  0   306     -0.30338    1.17240

  1   303     -0.29242    1.11877
  1   304     -0.28138    1.06405
  1   305     -0.26929    1.00369
  1   306     -0.23567    0.83706


Fermi level: -0.26855

No gap

Forces in eV/Ang:
  0 Pd   -0.00019    0.00699   -0.01300
  1 Pd    0.01247   -0.00286   -0.00207
  2 Pd    0.00451   -0.00226    0.00388
  3 Pd    0.00042   -0.00251    0.00597
  4 Pd    0.00405    0.01231    0.01410
  5 Pd    0.02086    0.01145   -0.00322
  6 Pd   -0.02237   -0.01958   -0.00361
  7 Au   -0.00637    0.01347   -0.01905
  8 Pd   -0.00520    0.01159    0.00136
  9 Au   -0.00549    0.00199    0.03751
 10 Pd   -0.00822   -0.00093   -0.01851
 11 Au    0.00028    0.00049   -0.01466
 12 Pd    0.00427   -0.00592    0.00836
 13 Pd   -0.00092    0.01182   -0.01149
 14 Pd    0.02598   -0.00729    0.00537
 15 Pd    0.01338   -0.02002    0.04800
 16 Pd   -0.00340   -0.00124   -0.00309
 17 Au    0.00682    0.00784    0.01251
 18 Pd    0.02048   -0.01822   -0.02572
 19 Pd    0.00442    0.02846   -0.01208
 20 Au    0.01530    0.01336    0.01866
 21 Pd   -0.00390    0.02157   -0.01486
 22 Pd   -0.01223    0.00827    0.00466
 23 Au   -0.01710   -0.00786   -0.00802
 24 Pd    0.00422    0.00281    0.00871
 25 Pd   -0.01661    0.00734   -0.00931
 26 Au   -0.00334   -0.00069    0.04066
 27 Pd    0.02106   -0.01452    0.02664
 28 Pd   -0.00350   -0.00587   -0.01141
 29 Au    0.01437    0.00737    0.01396
 30 Pd    0.00158    0.00284    0.01018
 31 Pd   -0.00698   -0.00302   -0.02728
 32 Pd    0.00248   -0.01370   -0.00685
 33 Pd   -0.01559   -0.00418   -0.00871
 34 Au    0.01024    0.01382    0.00513
 35 Pd   -0.03560   -0.00032    0.03416
 36 Pd   -0.01185   -0.01005   -0.02064
 37 Pd    0.00083   -0.00148    0.00079
 38 Pd    0.00420    0.00599   -0.00918
 39 Pd   -0.00203   -0.01610   -0.00031
 40 Pd   -0.00575   -0.03316   -0.01378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973379    0.014562   10.018644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959403    1.997688    9.996523    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005916    1.997639   11.993262    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982904   -0.009537   11.983425    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995499   -0.019790   13.989940    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980510    2.004330   14.007538    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978833    2.005609   16.045876    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991045   -0.004840   16.035111    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.916456   -0.039133   18.015693    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.969118    1.907280   18.186953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001726    3.999385    9.992545    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.987943    6.026967    9.899719    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.992197    6.025881   11.984948    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979935    4.021170   11.977721    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006701    4.029193   14.012089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995802    6.016771   13.979663    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960747    6.012363   16.005552    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.996099    4.015414   16.061683    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923631    4.031057   18.045273    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974310    6.079202   18.044167    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.002914    4.076442   19.912439    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013657   -0.013031    9.994000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.008394    1.978545    9.985032    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974407    1.993344   11.969344    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990950   -0.019064   11.991408    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990692   -0.028925   14.007370    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.992927    1.998410   14.028876    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008378    2.006401   16.051085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983681   -0.010994   16.018639    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.080023   -0.030363   18.150955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004350    2.010626   18.002579    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987129    4.025674    9.981851    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986682    6.050895    9.986885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995020    6.027226   11.987560    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.996136    4.034949   11.965185    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981081    4.034904   14.012569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980104    6.023661   14.018170    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027719    6.012118   16.029749    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982198    4.020564   16.040579    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.074111    4.029385   18.045268    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.005574    6.003459   18.021787    ( 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 12:50:41  -117.694096  -3.36
iter:   2 12:51:43  -118.142061  -3.35  -2.82
iter:   3 12:52:42  -117.693104  -3.61  -2.37
iter:   4 12:53:29  -117.643007  -4.48  -2.85
iter:   5 12:54:27  -117.641990c -5.10  -3.54
iter:   6 12:55:24  -117.641023c -5.34  -3.59
iter:   7 12:56:16  -117.640770c -5.66  -3.82
iter:   8 12:57:03  -117.640734c -6.24  -3.90
iter:   9 12:58:03  -117.640868c -6.13  -4.04c
iter:  10 12:59:03  -117.640792c -6.68  -4.25c
iter:  11 13:00:03  -117.640915c -6.85  -4.32c
iter:  12 13:00:51  -117.640754c -6.98  -4.17c
iter:  13 13:01:53  -117.640714c -6.95  -4.52c
iter:  14 13:02:52  -117.640733c -7.58c -4.81c

Converged after 14 iterations.

Dipole moment: (-1.454283, 7.140633, 0.016635) |e|*Ang

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

Kinetic:       -204.231983
Potential:      +31.449817
External:        +0.000000
XC:             +59.118946
Entropy (-ST):   -2.208541
Local:           -2.873243
--------------------------
Free energy:   -118.745004
Extrapolated:  -117.640733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36581    1.44546
  0   304     -0.34518    1.35914
  0   305     -0.31329    1.21314
  0   306     -0.30548    1.17555

  1   303     -0.29453    1.12205
  1   304     -0.28249    1.06236
  1   305     -0.26942    0.99708
  1   306     -0.23651    0.83411


Fermi level: -0.27000

No gap

Forces in eV/Ang:
  0 Pd   -0.00182    0.00404   -0.00296
  1 Pd    0.00429    0.00071   -0.00374
  2 Pd    0.00733   -0.00281   -0.00399
  3 Pd   -0.01071   -0.00902    0.00758
  4 Pd    0.00068   -0.00163   -0.00432
  5 Pd    0.00614    0.01024   -0.00255
  6 Pd   -0.00847   -0.00808   -0.00842
  7 Au   -0.00599    0.01342   -0.00831
  8 Pd    0.00034    0.00769   -0.00379
  9 Au   -0.00184    0.01080    0.01543
 10 Pd   -0.00494   -0.00253   -0.01064
 11 Au   -0.00150    0.00334    0.00002
 12 Pd    0.00764    0.00834    0.01243
 13 Pd   -0.00219    0.00429   -0.00919
 14 Pd    0.01588   -0.00863    0.00347
 15 Pd   -0.00021    0.00069    0.01315
 16 Pd   -0.01107    0.00792   -0.00376
 17 Au   -0.00109   -0.00875    0.00139
 18 Pd    0.02565   -0.01335   -0.01391
 19 Pd    0.00776    0.00675    0.00424
 20 Au    0.00992    0.00840    0.01364
 21 Pd   -0.00026    0.00909   -0.00910
 22 Pd   -0.00854    0.00826    0.00576
 23 Au   -0.00065    0.00825   -0.00054
 24 Pd    0.00449   -0.00586   -0.00453
 25 Pd   -0.00258   -0.00583   -0.00899
 26 Au   -0.00695    0.00374    0.00506
 27 Pd    0.01247   -0.00698    0.01332
 28 Pd   -0.00212   -0.02241    0.00006
 29 Au    0.00491    0.00291   -0.00319
 30 Pd    0.00131    0.00369    0.01032
 31 Pd   -0.00145   -0.00347   -0.01764
 32 Pd   -0.00167   -0.00578    0.00349
 33 Pd   -0.00609   -0.00017   -0.00516
 34 Au   -0.00541    0.00148    0.00850
 35 Pd   -0.00876   -0.00467    0.01112
 36 Pd   -0.00834    0.00141   -0.00661
 37 Pd    0.00950    0.00800   -0.00244
 38 Pd    0.00206    0.00516   -0.00351
 39 Pd   -0.00519   -0.01208    0.00425
 40 Pd   -0.00641   -0.01640   -0.01739

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.564    19.564   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.668    89.668   1.2% |
Hamiltonian:                                12.225     0.066   0.0% |
 Atomic:                                     1.986     1.145   0.0% |
  XC Correction:                             0.841     0.841   0.0% |
 Calculate atomic Hamiltonians:              6.260     6.260   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.811     3.811   0.0% |
LCAO initialization:                        85.180     0.474   0.0% |
 LCAO eigensolver:                           7.934     0.002   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.383     0.383   0.0% |
  Potential matrix:                          7.425     7.425   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              75.088    75.088   1.0% |
 Set positions (LCAO WFS):                   1.684     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.960     0.960   0.0% |
  ST tci:                                    0.321     0.321   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.535     0.535   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                7442.788   567.518   7.4% |--|
 Davidson:                                6006.163  1169.522  15.2% |-----|
  Apply H:                                 510.691   499.217   6.5% |--|
   HMM T:                                   11.474    11.474   0.1% |
  Subspace diag:                           991.862     0.037   0.0% |
   calc_h_matrix:                          711.610   180.637   2.4% ||
    Apply H:                               530.973   518.982   6.8% |--|
     HMM T:                                 11.992    11.992   0.2% |
   diagonalize:                             24.605    24.605   0.3% |
   rotate_psi:                             255.611   255.611   3.3% ||
  calc. matrices:                         2217.413  1163.570  15.1% |-----|
   Apply H:                               1053.843  1030.377  13.4% |----|
    HMM T:                                  23.465    23.465   0.3% |
  diagonalize:                             601.185   601.185   7.8% |--|
  rotate_psi:                              515.491   515.491   6.7% |--|
 Density:                                  527.221     0.007   0.0% |
  Atomic density matrices:                   1.687     1.687   0.0% |
  Mix:                                     197.040   197.040   2.6% ||
  Multipole moments:                         0.149     0.149   0.0% |
  Pseudo density:                          328.338   328.330   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              322.277     1.498   0.0% |
  Atomic:                                   48.178    27.714   0.4% |
   XC Correction:                           20.464    20.464   0.3% |
  Calculate atomic Hamiltonians:           174.735   174.735   2.3% ||
  Communicate:                               0.206     0.206   0.0% |
  Poisson:                                   0.939     0.939   0.0% |
  XC 3D grid:                               96.721    96.721   1.3% ||
 Orthonormalize:                            19.609     0.003   0.0% |
  calc_s_matrix:                             3.367     3.367   0.0% |
  inverse-cholesky:                          0.418     0.418   0.0% |
  projections:                              10.861    10.861   0.1% |
  rotate_psi_s:                              4.960     4.960   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.457    36.457   0.5% |
-------------------------------------------------------------------
Total:                                              7686.453 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:03:08 2023
