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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    73033
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: -8282309.293808

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.65 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      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 Au     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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 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 11:16:30  -153.390151
iter:   2 11:17:03  -144.479369  -1.27  -1.20
iter:   3 11:17:35  -139.060304  -1.65  -1.26
iter:   4 11:18:08  -200.049123  -0.61  -1.30
iter:   5 11:18:40  -133.820080  -0.99  -1.21
iter:   6 11:19:13  -123.566927  -1.60  -1.69
iter:   7 11:19:46  -120.784211  -2.32  -1.82
iter:   8 11:20:19  -119.322469  -1.92  -1.87
iter:   9 11:20:51  -119.296683  -2.56  -1.94
iter:  10 11:21:24  -118.434235  -2.72  -1.96
iter:  11 11:21:56  -118.339148  -2.89  -2.05
iter:  12 11:22:29  -118.223176c -3.15  -2.09
iter:  13 11:23:01  -118.212545c -3.00  -2.15
iter:  14 11:23:33  -118.284307c -3.25  -2.23
iter:  15 11:24:06  -118.870041  -3.21  -2.34
iter:  16 11:24:38  -118.152546  -3.27  -2.19
iter:  17 11:25:10  -118.025413  -2.99  -2.48
iter:  18 11:25:43  -118.007968c -4.00  -2.88
iter:  19 11:26:15  -117.998134c -4.34  -3.02
iter:  20 11:26:48  -117.997855c -4.40  -3.24
iter:  21 11:27:20  -118.002178c -4.89  -3.46
iter:  22 11:27:53  -117.997779c -5.36  -3.25
iter:  23 11:28:25  -117.997378c -5.61  -3.61
iter:  24 11:28:58  -117.997117c -5.66  -3.63
iter:  25 11:29:31  -117.997064c -5.76  -3.67
iter:  26 11:30:03  -117.996775c -6.17  -3.76
iter:  27 11:30:36  -117.996924c -6.25  -3.92
iter:  28 11:31:08  -117.997286c -6.32  -4.01c
iter:  29 11:31:41  -117.996808c -6.22  -3.74
iter:  30 11:32:14  -117.996802c -6.89  -4.24c
iter:  31 11:32:46  -117.996771c -6.77  -4.37c
iter:  32 11:33:19  -117.996794c -7.30  -4.54c
iter:  33 11:33:51  -117.996762c -7.52c -4.57c

Converged after 33 iterations.

Dipole moment: (-3.114284, -0.076279, 0.201440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -191.631224
Potential:      +13.966647
External:        +0.000000
XC:             +64.140849
Entropy (-ST):   -2.368768
Local:           -3.288650
--------------------------
Free energy:   -119.181146
Extrapolated:  -117.996762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30963    1.48573
  0   309     -0.25952    1.27279
  0   310     -0.24670    1.21249
  0   311     -0.20914    1.02798

  1   308     -0.23096    1.13623
  1   309     -0.20621    1.01336
  1   310     -0.19530    0.95882
  1   311     -0.17886    0.87722


Fermi level: -0.20354

No gap

Forces in eV/Ang:
  0 Pd   -0.11713   -0.00431    0.07943
  1 Pd    0.08989   -0.08856   -0.06563
  2 Pd   -0.24254   -0.29415   -0.11003
  3 Au   -0.00564    0.00222   -0.12367
  4 Pd   -0.11306   -0.12125   -0.01015
  5 Pd    0.26626   -0.11135    0.12215
  6 Au   -0.02795   -0.38624    0.08209
  7 Pd   -0.05088   -0.12529    0.06665
  8 Pd    0.01655   -0.12415   -0.09176
  9 Pd    0.16412    0.00453    0.24017
 10 Au   -0.17702    0.00314   -0.50423
 11 Pd    0.08331    0.08967   -0.07183
 12 Pd   -0.23936    0.28153   -0.08309
 13 Au    0.37915   -0.00201   -0.15161
 14 Au   -0.15302    0.17358    0.00198
 15 Pd    0.12826    0.11316    0.26255
 16 Pd   -0.02525    0.29290    0.04091
 17 Pd    0.40890    0.12235    0.02613
 18 Au   -0.09909    0.17513    0.76690
 19 Pd    0.03072   -0.00564    0.10890
 20 Pd    0.07004    0.00446   -1.03746
 21 Pd    0.11855    0.00242    0.10803
 22 Pd   -0.09821   -0.08771    0.19010
 23 Pd    0.24825   -0.01478   -0.08042
 24 Pd   -0.00146    0.00325   -0.06454
 25 Pd    0.13716    0.00274    0.10676
 26 Pd   -0.28231   -0.12975   -0.15873
 27 Pd    0.02883    0.12888   -0.10063
 28 Pd    0.02942   -0.12014   -0.08926
 29 Au    0.00840    0.00355    0.28271
 30 Pd   -0.15561   -0.00652   -0.02013
 31 Pd    0.11126   -0.00123    0.08424
 32 Pd   -0.09319    0.08837    0.18435
 33 Pd    0.25339    0.01375   -0.05175
 34 Pd   -0.26268   -0.00035   -0.07304
 35 Pd    0.12059   -0.00574    0.10501
 36 Pd   -0.13877    0.13168   -0.01779
 37 Pd    0.02856   -0.12051   -0.10113
 38 Pd   -0.37228    0.12562    0.15996
 39 Pd   -0.03414   -0.01039    0.09238
 40 Pd   -0.02153   -0.00281   -0.14840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976497   -0.000431   10.007943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002645    1.996592    9.993437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963955    1.976032   11.994444    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993092    0.000222   11.993081    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976903   -0.012125   14.009880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020283    1.994312   14.023109    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985414    1.966823   16.024551    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988569   -0.012529   16.023007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989864   -0.012415   18.012614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010069    2.005901   18.045807    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970507    4.011209    9.949577    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001987    6.025309    9.992817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964274    6.044495   11.997138    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.031571    4.010693   11.990286    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.972907    4.028253   14.011093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006482    6.027658   14.037149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985685    6.045633   16.020433    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.034547    4.023130   16.018955    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.978300    4.028407   18.098479    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996729    6.015778   18.032680    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000660    4.011341   19.923491    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010959    0.000242   10.010803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972941    1.996676   10.019010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023929    2.003970   11.997405    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982616    0.000325   11.998994    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012820    0.000274   14.021571    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954531    1.992473   13.995022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001987    2.018336   16.006279    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985704   -0.012014   16.007416    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999944    0.000355   18.050061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967201    2.004796   18.019776    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010230    4.010772   10.008424    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973443    6.025179   10.018435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.024443    6.017717   12.000273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.956494    4.010859   11.998143    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011163    4.010321   14.021396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968885    6.029510   14.009116    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001959    6.004291   16.006229    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.945533    4.023457   16.032338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995690    4.009856   18.031028    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980609    6.016061   18.006950    ( 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 11:34:52  -121.799191  -1.50
iter:   2 11:35:25  -128.161807  -1.77  -1.98
iter:   3 11:35:59  -121.710830  -2.02  -1.77
iter:   4 11:36:32  -118.568306  -2.62  -1.97
iter:   5 11:37:05  -118.559935  -2.91  -2.43
iter:   6 11:37:37  -118.302723c -3.39  -2.41
iter:   7 11:38:11  -118.246160  -3.40  -2.70
iter:   8 11:38:44  -118.238429c -3.76  -2.90
iter:   9 11:39:17  -118.245256c -4.39  -3.02
iter:  10 11:39:50  -118.237333c -4.80  -3.00
iter:  11 11:40:24  -118.235108c -4.84  -3.07
iter:  12 11:40:57  -118.233904c -4.52  -3.20
iter:  13 11:41:29  -118.233349c -5.10  -3.35
iter:  14 11:42:03  -118.233062c -5.40  -3.50
iter:  15 11:42:36  -118.232118c -5.07  -3.62
iter:  16 11:43:10  -118.235195c -5.47  -3.75
iter:  17 11:43:43  -118.231875c -5.74  -3.45
iter:  18 11:44:17  -118.231788c -6.40  -3.89
iter:  19 11:44:50  -118.231734c -6.39  -3.95
iter:  20 11:45:24  -118.231638c -6.39  -4.02c
iter:  21 11:45:57  -118.231642c -6.62  -4.16c
iter:  22 11:46:30  -118.231641c -6.62  -4.21c
iter:  23 11:47:03  -118.231715c -6.77  -4.01c
iter:  24 11:47:36  -118.231710c -6.98  -4.29c
iter:  25 11:48:09  -118.231720c -7.03  -4.58c
iter:  26 11:48:42  -118.231712c -7.64c -4.65c

Converged after 26 iterations.

Dipole moment: (-3.602620, 2.129123, 0.192655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.588796
Potential:      +18.208086
External:        +0.000000
XC:             +64.636153
Entropy (-ST):   -2.375070
Local:           -3.299620
--------------------------
Free energy:   -119.419247
Extrapolated:  -118.231712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31318    1.47512
  0   309     -0.26720    1.27915
  0   310     -0.25115    1.20363
  0   311     -0.21656    1.03357

  1   308     -0.23975    1.14839
  1   309     -0.21098    1.00564
  1   310     -0.19719    0.93677
  1   311     -0.18625    0.88256


Fermi level: -0.20985

No gap

Forces in eV/Ang:
  0 Pd   -0.06993   -0.00821   -0.05274
  1 Pd    0.02608   -0.01842   -0.02529
  2 Pd    0.00768    0.09447    0.01123
  3 Au    0.06942   -0.01791    0.05035
  4 Pd    0.00298   -0.01391   -0.06595
  5 Pd    0.00212    0.00738   -0.01170
  6 Au    0.00196    0.21815    0.06100
  7 Pd    0.12673   -0.02631    0.12279
  8 Pd   -0.00100   -0.07886    0.05470
  9 Pd    0.04917   -0.09933   -0.02256
 10 Au   -0.03746    0.00430   -0.14112
 11 Pd    0.02344    0.01976   -0.02338
 12 Pd    0.00849   -0.08108   -0.05341
 13 Au   -0.13568    0.01133   -0.01446
 14 Au    0.01387   -0.05001    0.01574
 15 Pd    0.03692    0.01586   -0.03533
 16 Pd   -0.00656   -0.09831    0.06749
 17 Pd   -0.11169   -0.02559    0.09393
 18 Au   -0.28067    0.00510    0.06725
 19 Pd    0.04236    0.12278   -0.03364
 20 Pd    0.17518    0.01255   -0.41862
 21 Pd    0.06270   -0.00406    0.00963
 22 Pd   -0.04886   -0.04156    0.02146
 23 Pd    0.00740   -0.07771   -0.00952
 24 Pd   -0.05548   -0.01414    0.01617
 25 Pd   -0.01230   -0.01979    0.01388
 26 Pd    0.00225    0.00667    0.01002
 27 Pd    0.01848   -0.08752    0.05827
 28 Pd   -0.13004   -0.02425    0.03047
 29 Au    0.01671   -0.01580    0.10643
 30 Pd   -0.07682    0.00194   -0.03258
 31 Pd    0.08689    0.00449   -0.07315
 32 Pd   -0.04642    0.04255    0.02330
 33 Pd    0.01466    0.07764    0.04750
 34 Pd    0.05799    0.00973   -0.01910
 35 Pd    0.04500    0.02107   -0.04412
 36 Pd   -0.04813    0.01706   -0.01241
 37 Pd    0.01866    0.09987    0.06040
 38 Pd    0.08782   -0.02534    0.12806
 39 Pd    0.11674    0.00466    0.04526
 40 Pd   -0.05410    0.02940   -0.05202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966654   -0.001413   10.003618    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007169    1.992934    9.989447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.960320    1.980975   11.993646    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.000612   -0.001704   11.996326    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975143   -0.015891   14.002449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025432    1.993066   14.024079    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985112    1.983649   16.032766    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001547   -0.017733   16.037722    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990060   -0.023368   18.016927    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018499    1.995076   18.047764    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.963125    4.011740    9.924768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006100    6.029135    9.988923    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960786    6.040790   11.989738    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.023672    4.011900   11.985898    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.971604    4.025965   14.012859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012906    6.031490   14.038117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984498    6.040245   16.028600    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.029832    4.022580   16.029753    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.945646    4.032201   18.120027    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001948    6.029157   18.030996    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.021192    4.012802   19.858360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.020033   -0.000159   10.013855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965762    1.990493   10.024877    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.029325    1.995163   11.994875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.976497   -0.001168   11.999577    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014002   -0.001849   14.025067    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.949565    1.990810   13.993191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004548    2.011105   16.010820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971966   -0.016896   16.009114    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001934   -0.001315   18.066970    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955891    2.004888   18.015827    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021827    4.011242   10.001946    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966624    6.031484   10.024398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.030733    6.026497   12.004534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958012    4.011921   11.994696    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018331    4.012528   14.018490    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961037    6.033815   14.007425    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004536    6.013033   16.010995    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.948303    4.022994   16.049356    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007880    4.010175   18.037704    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974270    6.019238   17.998497    ( 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 11:49:32  -120.797592  -2.16
iter:   2 11:50:14  -149.153713  -1.48  -2.00
iter:   3 11:50:58  -121.291932  -2.04  -1.50
iter:   4 11:51:44  -118.547233  -2.51  -2.09
iter:   5 11:52:29  -118.328717  -3.19  -2.58
iter:   6 11:53:14  -118.341292c -3.82  -2.88
iter:   7 11:53:59  -118.299069c -4.29  -2.80
iter:   8 11:54:44  -118.293149c -4.53  -3.11
iter:   9 11:55:29  -118.290748c -4.51  -3.23
iter:  10 11:56:15  -118.289603c -5.07  -3.40
iter:  11 11:57:00  -118.289307c -5.59  -3.49
iter:  12 11:57:45  -118.293791c -5.08  -3.57
iter:  13 11:58:29  -118.288960c -5.44  -3.26
iter:  14 11:59:14  -118.288870c -6.05  -3.84
iter:  15 11:59:59  -118.288689c -6.05  -3.87
iter:  16 12:00:43  -118.288649c -6.04  -4.02c
iter:  17 12:01:28  -118.288559c -6.45  -4.23c
iter:  18 12:02:13  -118.288529c -6.86  -4.24c
iter:  19 12:03:00  -118.288679c -6.73  -4.33c
iter:  20 12:03:47  -118.288476c -7.18  -4.23c
iter:  21 12:04:33  -118.288503c -7.35  -4.49c
iter:  22 12:05:20  -118.288518c -7.46c -4.63c

Converged after 22 iterations.

Dipole moment: (-3.653931, 3.662317, 0.181060) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -197.418807
Potential:      +18.803383
External:        +0.000000
XC:             +64.799215
Entropy (-ST):   -2.370450
Local:           -3.287084
--------------------------
Free energy:   -119.473742
Extrapolated:  -118.288518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31878    1.47662
  0   309     -0.27278    1.28083
  0   310     -0.25535    1.19874
  0   311     -0.22323    1.04084

  1   308     -0.24529    1.14998
  1   309     -0.21451    0.99724
  1   310     -0.19981    0.92389
  1   311     -0.19137    0.88208


Fermi level: -0.21506

No gap

Forces in eV/Ang:
  0 Pd   -0.01720    0.00617    0.00178
  1 Pd    0.00514   -0.00551    0.01844
  2 Pd    0.04462    0.05019   -0.01755
  3 Au   -0.03050    0.00427   -0.00465
  4 Pd    0.02057    0.02475    0.05143
  5 Pd   -0.02071    0.01326    0.01223
  6 Au    0.01285    0.00351    0.03721
  7 Pd   -0.02161    0.04081    0.02018
  8 Pd   -0.03091   -0.00421   -0.00710
  9 Pd   -0.01184   -0.09104   -0.09215
 10 Au   -0.01576   -0.00466   -0.06642
 11 Pd    0.01880    0.00380    0.01069
 12 Pd    0.04074   -0.06610   -0.02823
 13 Au   -0.04688    0.00535   -0.04316
 14 Au    0.00687    0.00565    0.01196
 15 Pd   -0.01568   -0.03493   -0.01142
 16 Pd    0.00741   -0.04269   -0.00682
 17 Pd   -0.04637   -0.00731    0.08623
 18 Au   -0.15310   -0.00371    0.00873
 19 Pd    0.00435    0.06439   -0.06827
 20 Pd    0.12483    0.02196   -0.12600
 21 Pd    0.00684   -0.00925   -0.02941
 22 Pd   -0.00295   -0.01323   -0.01047
 23 Pd   -0.06435    0.02848    0.01676
 24 Pd    0.02972    0.00339    0.04135
 25 Pd   -0.03424    0.01582    0.00370
 26 Pd    0.04626    0.01414    0.05273
 27 Pd   -0.00824   -0.01366    0.02074
 28 Pd    0.03584    0.04784    0.02015
 29 Au    0.04012   -0.00676    0.12311
 30 Pd   -0.04027   -0.05971    0.00466
 31 Pd    0.02073    0.00952   -0.00538
 32 Pd   -0.01872    0.01216   -0.01569
 33 Pd   -0.06223   -0.03158    0.01396
 34 Pd    0.05844    0.00432   -0.01078
 35 Pd   -0.01177    0.00138    0.00263
 36 Pd    0.04079   -0.03878    0.02402
 37 Pd   -0.01125   -0.01380    0.03384
 38 Pd    0.01896   -0.01045   -0.01945
 39 Pd    0.13948    0.01456   -0.07740
 40 Pd   -0.06028    0.06631    0.01852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960167   -0.000930   10.003002    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010037    1.990313    9.990151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963417    1.987311   11.990178    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998917   -0.001747   11.995867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976533   -0.014660   14.006913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.026277    1.993643   14.026967    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986560    1.986901   16.041182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002551   -0.014819   16.045869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986030   -0.028503   18.016723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020897    1.979082   18.037607    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.957215    4.011304    9.903739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010647    6.031586    9.988557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963425    6.032602   11.982810    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.017425    4.013016   11.977436    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.970984    4.027248   14.015093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.013849    6.028832   14.038807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984928    6.034775   16.030692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.024935    4.022296   16.045307    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.913150    4.034244   18.134026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004506    6.042360   18.021920    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.045577    4.016318   19.811853    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024860   -0.001537   10.011653    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.962246    1.985984   10.026799    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.024166    1.996005   11.995727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978500   -0.001179   12.004939    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010731   -0.000378   14.027520    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952150    1.991232   13.998610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004489    2.007776   16.014425    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972493   -0.012878   16.011774    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.008133   -0.002768   18.091474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.945486    1.996726   18.014999    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029337    4.012688    9.999671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.961114    6.035893   10.025598    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.026198    6.025217   12.007478    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.964563    4.012862   11.991540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.020000    4.013410   14.018651    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.962967    6.030926   14.010007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004071    6.013180   16.016458    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.949082    4.022335   16.053549    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030720    4.012192   18.030048    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963776    6.029322   17.997118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:06:30  -119.539592  -2.42
iter:   2 12:07:16  -137.443615  -1.75  -2.15
iter:   3 12:08:02  -119.833182  -2.31  -1.61
iter:   4 12:08:47  -118.364488  -2.78  -2.22
iter:   5 12:09:33  -118.333465  -3.58  -2.92
iter:   6 12:10:19  -118.324450c -4.41  -3.07
iter:   7 12:11:05  -118.321254c -4.77  -3.25
iter:   8 12:11:51  -118.319527c -4.70  -3.33
iter:   9 12:12:36  -118.317900c -4.97  -3.45
iter:  10 12:13:22  -118.319113c -5.60  -3.69
iter:  11 12:14:08  -118.317572c -5.72  -3.59
iter:  12 12:14:54  -118.317493c -5.54  -3.82
iter:  13 12:15:39  -118.317559c -6.14  -3.89
iter:  14 12:16:24  -118.317391c -6.43  -4.05c
iter:  15 12:17:09  -118.317334c -6.32  -4.02c
iter:  16 12:17:55  -118.317285c -6.55  -4.25c
iter:  17 12:18:46  -118.317329c -6.63  -4.36c
iter:  18 12:19:34  -118.317180c -7.18  -4.44c
iter:  19 12:20:23  -118.317270c -7.38  -4.47c
iter:  20 12:21:16  -118.317187c -7.39  -4.61c
iter:  21 12:22:03  -118.317214c -7.89c -4.74c

Converged after 21 iterations.

Dipole moment: (-3.528487, 3.552644, 0.170195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -198.070414
Potential:      +19.287549
External:        +0.000000
XC:             +64.925288
Entropy (-ST):   -2.364334
Local:           -3.277471
--------------------------
Free energy:   -119.499381
Extrapolated:  -118.317214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32687    1.48100
  0   309     -0.27737    1.26994
  0   310     -0.26109    1.19295
  0   311     -0.23291    1.05443

  1   308     -0.25211    1.14939
  1   309     -0.21919    0.98589
  1   310     -0.20547    0.91751
  1   311     -0.19637    0.87250


Fermi level: -0.22201

No gap

Forces in eV/Ang:
  0 Pd    0.00154    0.00295    0.00730
  1 Pd   -0.00221    0.00109   -0.00291
  2 Pd    0.02467    0.02248   -0.00586
  3 Au   -0.04252   -0.00050    0.00079
  4 Pd    0.02575    0.00821    0.02502
  5 Pd   -0.03093    0.03688    0.01215
  6 Au   -0.00268    0.00580    0.01192
  7 Pd   -0.00304    0.00819   -0.03389
  8 Pd   -0.03931    0.00333    0.01186
  9 Pd   -0.02172   -0.01721   -0.04415
 10 Au   -0.00250   -0.00454   -0.03073
 11 Pd    0.00565    0.00038   -0.01023
 12 Pd    0.02459   -0.01515   -0.00698
 13 Au   -0.01511   -0.00892   -0.01842
 14 Au    0.03315   -0.01735    0.01463
 15 Pd   -0.01999   -0.02596    0.01068
 16 Pd   -0.00315   -0.01604    0.00004
 17 Pd   -0.02970   -0.00968    0.05364
 18 Au   -0.01086   -0.00483    0.01018
 19 Pd   -0.02425    0.00976   -0.04569
 20 Pd    0.04746    0.00885   -0.02487
 21 Pd   -0.01317   -0.00281   -0.00818
 22 Pd    0.00371   -0.00242   -0.01037
 23 Pd   -0.01922    0.03409    0.02786
 24 Pd    0.02040    0.00198    0.04698
 25 Pd   -0.00877   -0.00371    0.00012
 26 Pd    0.02788    0.01694    0.01352
 27 Pd   -0.01070   -0.00954   -0.00349
 28 Pd    0.01411    0.01247   -0.00449
 29 Au    0.00919   -0.00472    0.06847
 30 Pd   -0.00147   -0.05438    0.03542
 31 Pd   -0.00167    0.00248    0.00390
 32 Pd   -0.00247    0.00348   -0.01857
 33 Pd   -0.02453   -0.02419    0.01645
 34 Pd    0.02197   -0.01053   -0.00112
 35 Pd   -0.03524   -0.01200    0.01022
 36 Pd    0.02022   -0.00471    0.01321
 37 Pd   -0.00947    0.01956   -0.01553
 38 Pd    0.01831   -0.00835   -0.06644
 39 Pd    0.09340    0.00028   -0.08173
 40 Pd   -0.01968    0.05848    0.03845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.956832   -0.000529   10.003372    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011375    1.989016    9.989076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966937    1.992706   11.988046    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993214   -0.002163   11.996200    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980345   -0.013952   14.010616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023108    1.999052   14.029972    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986416    1.990808   16.046740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004478   -0.013936   16.045391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979006   -0.031421   18.019069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019919    1.970476   18.028981    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.953717    4.010590    9.888415    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013545    6.033096    9.986085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966847    6.028052   11.978532    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.012838    4.012133   11.971394    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.975425    4.024832   14.018227    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012353    6.025020   14.041281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984302    6.030516   16.032715    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019048    4.020864   16.059463    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.897346    4.035000   18.144306    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002381    6.049539   18.012466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.062802    4.018842   19.782979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.025849   -0.002388   10.010553    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960499    1.983230   10.027054    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021270    1.999930   11.999654    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981101   -0.001128   12.013532    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008997   -0.000932   14.028966    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955732    1.993425   14.001475    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003320    2.004448   16.015407    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972493   -0.010988   16.011892    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.011495   -0.004148   18.111735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.940360    1.986260   18.019526    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.033205    4.013520    9.998730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957976    6.038807   10.024412    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.022806    6.022697   12.011404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969402    4.011662   11.989830    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.016455    4.012157   14.019961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.964971    6.030444   14.012381    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002988    6.017510   16.016100    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.951890    4.021031   16.047612    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052997    4.012788   18.016814    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956924    6.041457   18.000960    ( 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 12:25:54  -118.768796  -2.67
iter:   2 12:26:41  -127.195058  -2.21  -2.38
iter:   3 12:27:28  -118.633502  -2.69  -1.78
iter:   4 12:28:14  -118.337351  -3.32  -2.51
iter:   5 12:29:02  -118.335708c -4.25  -3.23
iter:   6 12:29:48  -118.332397c -4.71  -3.26
iter:   7 12:30:35  -118.331060c -4.89  -3.38
iter:   8 12:31:23  -118.329837c -5.21  -3.52
iter:   9 12:32:04  -118.331603c -5.67  -3.71
iter:  10 12:32:45  -118.329843c -5.73  -3.58
iter:  11 12:33:27  -118.329682c -5.93  -3.87
iter:  12 12:34:08  -118.329551c -5.93  -3.97
iter:  13 12:34:46  -118.329412c -6.36  -4.05c
iter:  14 12:35:21  -118.329473c -6.55  -4.11c
iter:  15 12:35:52  -118.329297c -7.01  -4.31c
iter:  16 12:36:28  -118.329486c -6.66  -4.18c
iter:  17 12:37:06  -118.329476c -7.03  -4.33c
iter:  18 12:37:44  -118.329467c -7.39  -4.41c
iter:  19 12:38:22  -118.329433c -7.41c -4.51c

Converged after 19 iterations.

Dipole moment: (-3.364434, 3.648863, 0.163753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -198.752815
Potential:      +19.827710
External:        +0.000000
XC:             +65.047090
Entropy (-ST):   -2.358399
Local:           -3.272219
--------------------------
Free energy:   -119.508632
Extrapolated:  -118.329433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33111    1.48035
  0   309     -0.27876    1.25587
  0   310     -0.26508    1.19091
  0   311     -0.23902    1.06288

  1   308     -0.25672    1.15034
  1   309     -0.22225    0.97914
  1   310     -0.21004    0.91825
  1   311     -0.19875    0.86250


Fermi level: -0.22642

No gap

Forces in eV/Ang:
  0 Pd    0.00408    0.00232    0.00985
  1 Pd   -0.00170    0.00052   -0.00802
  2 Pd   -0.00257   -0.00642   -0.00656
  3 Au    0.00185    0.00680    0.00764
  4 Pd    0.00995    0.00427    0.01605
  5 Pd   -0.00847    0.00454    0.00454
  6 Au   -0.02163   -0.03150    0.01371
  7 Pd   -0.01550    0.00528   -0.02844
  8 Pd   -0.01655    0.01480   -0.00019
  9 Pd   -0.00857    0.00825   -0.00169
 10 Au    0.00279    0.00083   -0.00213
 11 Pd   -0.00156   -0.00453   -0.00985
 12 Pd   -0.00458   -0.00283    0.00934
 13 Au    0.00701    0.00348   -0.01386
 14 Au    0.01546    0.00938   -0.00844
 15 Pd   -0.01474   -0.01627    0.00685
 16 Pd   -0.01876    0.01277    0.00554
 17 Pd    0.01237    0.00284    0.01829
 18 Au    0.01414    0.00109   -0.00386
 19 Pd   -0.01441   -0.00973   -0.01617
 20 Pd    0.02271    0.00075    0.02355
 21 Pd   -0.01725    0.00508    0.03222
 22 Pd    0.00443   -0.00346    0.00438
 23 Pd   -0.00124   -0.00159    0.01475
 24 Pd    0.00364    0.00320    0.00922
 25 Pd   -0.00801    0.01076   -0.02239
 26 Pd    0.00604    0.00110   -0.00611
 27 Pd    0.00417   -0.00857   -0.00844
 28 Pd    0.00766    0.00422   -0.01320
 29 Au   -0.03431    0.00159    0.01323
 30 Pd    0.02837   -0.02048    0.02093
 31 Pd   -0.01343   -0.00063    0.01254
 32 Pd    0.00707    0.00034    0.00355
 33 Pd   -0.00104   -0.00836    0.00414
 34 Pd    0.00274    0.00467    0.01003
 35 Pd   -0.02530   -0.00127    0.01623
 36 Pd    0.01798   -0.01076   -0.00665
 37 Pd    0.00514    0.00380   -0.01478
 38 Pd    0.01216    0.00858   -0.03386
 39 Pd    0.01970   -0.00016   -0.04897
 40 Pd    0.01737    0.00382    0.01594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.956734   -0.000242   10.004303    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011373    1.988914    9.988001    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967252    1.993132   11.987154    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992984   -0.001503   11.997352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982008   -0.013348   14.012668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021610    2.000300   14.030727    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.983977    1.988681   16.049113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003403   -0.013232   16.042494    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976283   -0.030277   18.019564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018893    1.970033   18.027522    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.953602    4.010611    9.886192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013741    6.032772    9.984648    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966921    6.026725   11.978950    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.012381    4.012464   11.969147    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.977843    4.025334   14.017694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010547    6.022701   14.042060    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982099    6.030932   16.033781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019109    4.020851   16.063525    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.896156    4.035119   18.144825    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000625    6.049719   18.009321    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.067985    4.019270   19.781450    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024151   -0.001930   10.014029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960691    1.982424   10.027530    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.020639    1.999965   12.001810    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981642   -0.000808   12.015694    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007748    0.000158   14.026581    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.957036    1.993915   14.001269    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003697    2.002705   16.014833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972912   -0.010280   16.010576    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.008067   -0.004189   18.115834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.942797    1.982703   18.022333    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.032369    4.013566    9.999738    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.958303    6.039280   10.024632    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.022162    6.021698   12.012531    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970661    4.012085   11.990743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013246    4.011941   14.021739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967179    6.029131   14.011883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003486    6.018860   16.014662    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.954134    4.021682   16.043406    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058304    4.012867   18.009784    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.957899    6.043438   18.003139    ( 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 12:39:13  -118.349823  -3.67
iter:   2 12:39:51  -118.793455  -3.62  -3.06
iter:   3 12:40:35  -118.335063  -3.88  -2.36
iter:   4 12:41:18  -118.333151  -5.01  -3.34
iter:   5 12:42:03  -118.331997c -5.67  -3.61
iter:   6 12:42:51  -118.332072c -5.91  -3.87
iter:   7 12:43:39  -118.332018c -5.90  -3.97
iter:   8 12:44:27  -118.332111c -6.31  -4.16c
iter:   9 12:45:15  -118.331804c -6.53  -4.22c
iter:  10 12:46:04  -118.331943c -6.84  -4.29c
iter:  11 12:46:51  -118.331787c -7.01  -4.42c
iter:  12 12:47:39  -118.331790c -7.24  -4.55c
iter:  13 12:48:26  -118.331799c -7.56c -4.67c

Converged after 13 iterations.

Dipole moment: (-3.292728, 3.375672, 0.163279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -198.854377
Potential:      +19.925120
External:        +0.000000
XC:             +65.052981
Entropy (-ST):   -2.357611
Local:           -3.276719
--------------------------
Free energy:   -119.510605
Extrapolated:  -118.331799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33195    1.48105
  0   309     -0.27848    1.25145
  0   310     -0.26614    1.19283
  0   311     -0.23987    1.06385

  1   308     -0.25711    1.14901
  1   309     -0.22296    0.97936
  1   310     -0.21121    0.92078
  1   311     -0.19923    0.86160


Fermi level: -0.22709

No gap

Forces in eV/Ang:
  0 Pd    0.00099   -0.00191    0.00677
  1 Pd    0.00002   -0.00119   -0.00795
  2 Pd   -0.00275   -0.00072   -0.00325
  3 Au   -0.00853   -0.00549   -0.00147
  4 Pd   -0.00068    0.00320   -0.00288
  5 Pd   -0.01303    0.01213    0.00852
  6 Au   -0.00448    0.00134   -0.00968
  7 Pd   -0.00001    0.00083   -0.00500
  8 Pd   -0.00173    0.00426    0.00827
  9 Pd    0.00082    0.01120    0.00247
 10 Au   -0.00396    0.00139    0.00182
 11 Pd   -0.00223    0.00292   -0.00571
 12 Pd   -0.00019    0.00735   -0.00399
 13 Au    0.00724   -0.00117   -0.00715
 14 Au    0.01047   -0.01057    0.00368
 15 Pd   -0.00193   -0.00535    0.00350
 16 Pd   -0.00710    0.00544   -0.00131
 17 Pd   -0.00335   -0.00690    0.00240
 18 Au    0.02675   -0.00072    0.00304
 19 Pd   -0.00298   -0.00862   -0.00429
 20 Pd    0.02125    0.00220   -0.00565
 21 Pd   -0.00503    0.00149    0.02004
 22 Pd   -0.00122   -0.00002    0.00519
 23 Pd    0.00374    0.01360    0.00095
 24 Pd    0.00645   -0.00278   -0.00026
 25 Pd    0.00474   -0.00500   -0.00117
 26 Pd    0.00649    0.00679   -0.00547
 27 Pd    0.01014   -0.01298    0.00326
 28 Pd   -0.02371   -0.00532   -0.00561
 29 Au   -0.01979   -0.00160   -0.00734
 30 Pd   -0.00095   -0.01214    0.01114
 31 Pd    0.00021   -0.00213    0.00927
 32 Pd    0.00214    0.00108    0.00574
 33 Pd    0.00235   -0.00820    0.00237
 34 Pd   -0.00563   -0.00188   -0.00038
 35 Pd   -0.00843   -0.00042    0.00200
 36 Pd   -0.00104    0.00047   -0.00783
 37 Pd    0.00890    0.01773   -0.00513
 38 Pd    0.00854   -0.00202   -0.01350
 39 Pd    0.00184   -0.00173   -0.02037
 40 Pd   -0.00548    0.00630    0.00644

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.046    18.046   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.473    79.473   1.4% ||
Hamiltonian:                                12.620     0.073   0.0% |
 Atomic:                                     4.040     3.418   0.1% |
  XC Correction:                             0.623     0.623   0.0% |
 Calculate atomic Hamiltonians:              5.114     5.114   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.335     3.335   0.1% |
LCAO initialization:                        56.358     0.297   0.0% |
 LCAO eigensolver:                           4.942     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.223     0.223   0.0% |
  Potential matrix:                          4.648     4.648   0.1% |
  Sum over cells:                            0.020     0.020   0.0% |
 LCAO to grid:                              50.105    50.105   0.9% |
 Set positions (LCAO WFS):                   1.014     0.197   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.563     0.563   0.0% |
  ST tci:                                    0.195     0.195   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.597     0.597   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5275.839    93.811   1.7% ||
 Davidson:                                4535.228   853.129  15.1% |-----|
  Apply H:                                 449.363   437.930   7.8% |--|
   HMM T:                                   11.433    11.433   0.2% |
  Subspace diag:                           788.914     0.035   0.0% |
   calc_h_matrix:                          581.645   132.809   2.4% ||
    Apply H:                               448.837   436.100   7.7% |--|
     HMM T:                                 12.736    12.736   0.2% |
   diagonalize:                             19.608    19.608   0.3% |
   rotate_psi:                             187.626   187.626   3.3% ||
  calc. matrices:                         1704.455   806.273  14.3% |-----|
   Apply H:                                898.182   875.724  15.5% |-----|
    HMM T:                                  22.458    22.458   0.4% |
  diagonalize:                             416.440   416.440   7.4% |--|
  rotate_psi:                              322.928   322.928   5.7% |-|
 Density:                                  410.128     0.006   0.0% |
  Atomic density matrices:                   1.170     1.170   0.0% |
  Mix:                                     157.732   157.732   2.8% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          251.135   251.129   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              219.795     1.583   0.0% |
  Atomic:                                   31.769    17.071   0.3% |
   XC Correction:                           14.698    14.698   0.3% |
  Calculate atomic Hamiltonians:           117.973   117.973   2.1% ||
  Communicate:                               0.130     0.130   0.0% |
  Poisson:                                   1.035     1.035   0.0% |
  XC 3D grid:                               67.305    67.305   1.2% |
 Orthonormalize:                            16.877     0.003   0.0% |
  calc_s_matrix:                             2.724     2.724   0.0% |
  inverse-cholesky:                          0.702     0.702   0.0% |
  projections:                               9.487     9.487   0.2% |
  rotate_psi_s:                              3.962     3.962   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     190.972   190.972   3.4% ||
-------------------------------------------------------------------
Total:                                              5633.941 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:48:42 2023
