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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    80834
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.84 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd 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 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 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 11:17:26  -152.169803
iter:   2 11:18:19  -143.923139  -1.28  -1.21
iter:   3 11:19:06  -146.759498  -1.59  -1.26
iter:   4 11:19:58  -156.747100  -1.18  -1.25
iter:   5 11:20:51  -139.801709  -0.76  -1.24
iter:   6 11:21:41  -130.168670  -1.15  -1.50
iter:   7 11:22:34  -120.988773  -1.69  -1.76
iter:   8 11:23:28  -119.404983  -2.18  -1.82
iter:   9 11:24:21  -119.734401  -2.25  -1.88
iter:  10 11:25:12  -118.435154  -2.38  -1.93
iter:  11 11:26:06  -117.852228  -2.75  -2.07
iter:  12 11:27:01  -117.796947  -2.88  -2.17
iter:  13 11:27:49  -117.678816c -2.99  -2.23
iter:  14 11:28:45  -117.611777c -3.03  -2.26
iter:  15 11:29:40  -117.503435c -3.11  -2.28
iter:  16 11:30:29  -118.090166  -3.35  -2.41
iter:  17 11:31:22  -117.446257  -3.50  -2.22
iter:  18 11:32:17  -117.367299  -3.42  -2.47
iter:  19 11:33:07  -117.373864c -4.49  -2.69
iter:  20 11:33:58  -117.355014c -3.83  -2.71
iter:  21 11:34:51  -117.353632c -4.36  -3.13
iter:  22 11:35:42  -117.351787c -5.09  -3.42
iter:  23 11:36:31  -117.352179c -5.37  -3.52
iter:  24 11:37:25  -117.351945c -5.57  -3.52
iter:  25 11:38:19  -117.351802c -5.87  -3.51
iter:  26 11:39:08  -117.351420c -6.19  -3.64
iter:  27 11:40:01  -117.351405c -5.91  -3.69
iter:  28 11:40:55  -117.351356c -5.99  -3.83
iter:  29 11:41:43  -117.351395c -6.76  -4.00
iter:  30 11:42:37  -117.351675c -6.48  -4.05c
iter:  31 11:43:31  -117.351393c -6.70  -4.00c
iter:  32 11:44:18  -117.351469c -6.89  -4.00c
iter:  33 11:45:10  -117.351471c -6.94  -4.25c
iter:  34 11:46:04  -117.351488c -7.40c -4.34c

Converged after 34 iterations.

Dipole moment: (-3.936984, -0.163789, 0.200339) |e|*Ang

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

Kinetic:       -189.012587
Potential:      +16.191462
External:        +0.000000
XC:             +59.676811
Entropy (-ST):   -2.296566
Local:           -3.058890
--------------------------
Free energy:   -118.499771
Extrapolated:  -117.351488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27596    1.41014
  0   307     -0.23759    1.23921
  0   308     -0.22351    1.17179
  0   309     -0.20913    1.10128

  1   306     -0.20453    1.07845
  1   307     -0.19138    1.01288
  1   308     -0.17296    0.92096
  1   309     -0.16008    0.85735


Fermi level: -0.18880

No gap

Forces in eV/Ang:
  0 Pd   -0.09667    0.10930    0.19044
  1 Pd   -0.12842    0.00397    0.10265
  2 Pd    0.23141   -0.12612   -0.20703
  3 Pd   -0.11466    0.04427    0.01717
  4 Pd    0.01654   -0.13496   -0.13954
  5 Pd   -0.12659    0.00285   -0.16532
  6 Pd   -0.32017   -0.02451    0.04906
  7 Au   -0.22066   -0.15697   -0.18486
  8 Pd   -0.21123   -0.12425   -0.06284
  9 Au   -0.11969    0.03816    0.96165
 10 Pd    0.04240   -0.09515    0.06186
 11 Au    0.00906   -0.00494   -0.29084
 12 Pd   -0.06095    0.11886    0.05732
 13 Pd   -0.12339   -0.04303   -0.02553
 14 Pd    0.17363    0.13754    0.01973
 15 Pd    0.01068    0.00777   -0.26775
 16 Pd   -0.29050    0.01903    0.02606
 17 Au   -0.00414    0.19770   -0.19144
 18 Pd   -0.20937    0.13032    0.20662
 19 Pd   -0.08698   -0.13352    0.36791
 20 Pd    0.00440    0.03597   -1.00203
 21 Pd    0.09299   -0.03150    0.05919
 22 Pd    0.12793   -0.13215   -0.07037
 23 Au   -0.32599   -0.17250   -0.30215
 24 Pd    0.12613   -0.23262   -0.20656
 25 Pd   -0.02102   -0.27979   -0.01316
 26 Au    0.17433   -0.17099    0.34271
 27 Pd    0.31005    0.13245   -0.04189
 28 Pd    0.15602   -0.11808    0.04438
 29 Au    0.32784   -0.14609    0.49695
 30 Pd    0.09255    0.12127   -0.15062
 31 Pd   -0.04252    0.03817   -0.07060
 32 Pd   -0.01132    0.12900    0.08886
 33 Pd    0.05965    0.12178    0.05671
 34 Au    0.17509    0.32445   -0.28968
 35 Pd   -0.17558    0.27156    0.12549
 36 Pd   -0.00742    0.12962    0.16692
 37 Pd    0.28750   -0.14154   -0.07433
 38 Pd    0.00179    0.11478    0.31551
 39 Pd    0.21228    0.13953    0.21486
 40 Pd    0.07508   -0.09754   -0.16942

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd      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     2.978543    0.010930   10.019044    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980815    2.005844   10.010265    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011350    1.992835   11.984744    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982190    0.004427   12.007165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989863   -0.013496   13.996941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980997    2.005732   13.994362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.956192    2.002997   16.021248    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971591   -0.015697   15.997856    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967086   -0.012425   18.015505    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.981688    2.009264   18.117955    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992449    4.001380   10.006186    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994562    6.015848    9.970916    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982114    6.028228   12.011179    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981318    4.006592   12.002895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005572    4.024649   14.012867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994725    6.017120   13.984120    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959159    6.018245   16.018949    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993242    4.030665   15.997198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967272    4.023926   18.042452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984958    6.002990   18.058581    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994097    4.014491   19.927034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008403   -0.003150   10.005919    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995554    1.992232    9.992963    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.966505    1.988197   11.975233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995375   -0.023262   11.984791    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997002   -0.027979   14.009579    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000195    1.988348   14.045166    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.030109    2.018692   16.012153    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998364   -0.011808   16.020780    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.031888   -0.014609   18.071484    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992017    2.017574   18.006728    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.994851    4.014712    9.992940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981630    6.029242   10.008886    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005069    6.028520   12.011119    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.000271    4.043340   11.976479    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981546    4.038051   14.023443    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982019    6.029304   14.027586    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027854    6.002189   16.008909    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982941    4.022373   16.047893    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020332    4.024848   18.043276    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990270    6.006589   18.004847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:47:31  -121.741960  -1.45
iter:   2 11:48:27  -132.836888  -1.63  -1.94
iter:   3 11:49:16  -119.773430  -2.03  -1.67
iter:   4 11:50:10  -118.052182  -2.51  -2.06
iter:   5 11:51:05  -117.931252  -2.93  -2.35
iter:   6 11:51:53  -117.831516c -3.12  -2.38
iter:   7 11:52:48  -117.634301c -3.61  -2.47
iter:   8 11:53:42  -117.616223c -3.73  -2.79
iter:   9 11:54:31  -117.612297c -4.05  -2.94
iter:  10 11:55:25  -117.607995c -4.59  -3.05
iter:  11 11:56:19  -117.615222c -4.60  -3.14
iter:  12 11:57:10  -117.607199c -4.63  -3.11
iter:  13 11:58:01  -117.606565c -5.27  -3.35
iter:  14 11:58:54  -117.606640c -5.08  -3.52
iter:  15 11:59:49  -117.606650c -5.46  -3.64
iter:  16 12:00:39  -117.606124c -5.70  -3.63
iter:  17 12:01:35  -117.605707c -5.96  -3.87
iter:  18 12:02:30  -117.605934c -6.26  -4.10c
iter:  19 12:03:20  -117.605722c -6.46  -4.05c
iter:  20 12:04:14  -117.605766c -6.92  -4.24c
iter:  21 12:05:07  -117.605796c -7.02  -4.29c
iter:  22 12:06:00  -117.605769c -7.06  -4.38c
iter:  23 12:06:51  -117.605793c -7.25  -4.38c
iter:  24 12:07:46  -117.605768c -7.66c -4.51c

Converged after 24 iterations.

Dipole moment: (-2.324918, 4.735261, 0.186044) |e|*Ang

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

Kinetic:       -192.940339
Potential:      +19.306506
External:        +0.000000
XC:             +60.299611
Entropy (-ST):   -2.303568
Local:           -3.119762
--------------------------
Free energy:   -118.757552
Extrapolated:  -117.605768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27834    1.39463
  0   307     -0.24193    1.23096
  0   308     -0.23019    1.17471
  0   309     -0.22141    1.13181

  1   306     -0.20974    1.07413
  1   307     -0.19995    1.02528
  1   308     -0.17890    0.92024
  1   309     -0.16246    0.83927


Fermi level: -0.19489

No gap

Forces in eV/Ang:
  0 Pd   -0.00548    0.00161    0.02288
  1 Pd   -0.09503   -0.00552   -0.08187
  2 Pd   -0.11158    0.01745    0.02885
  3 Pd   -0.03133   -0.12123   -0.06484
  4 Pd   -0.00844   -0.04485   -0.08708
  5 Pd   -0.00772   -0.01305    0.07231
  6 Pd    0.16779    0.05749    0.17095
  7 Au    0.10765    0.08289    0.25153
  8 Pd   -0.04568   -0.05656   -0.01061
  9 Au   -0.01159   -0.32577    0.07638
 10 Pd    0.06694   -0.01017   -0.02787
 11 Au   -0.01192    0.02015   -0.12821
 12 Pd    0.08024    0.02726   -0.05412
 13 Pd   -0.00866    0.09086   -0.07794
 14 Pd   -0.07598    0.02242   -0.03930
 15 Pd   -0.02499    0.03314   -0.13507
 16 Pd   -0.00892   -0.04789    0.00475
 17 Au   -0.04827   -0.09394    0.22484
 18 Pd   -0.13412    0.05153    0.00964
 19 Pd   -0.01318    0.12675   -0.00275
 20 Pd    0.01191    0.16097   -0.32894
 21 Pd    0.01747   -0.07335   -0.02724
 22 Pd    0.04237   -0.04200    0.01541
 23 Au    0.21214    0.06948    0.09465
 24 Pd   -0.01633    0.07999    0.03094
 25 Pd    0.01499    0.01473    0.00246
 26 Au   -0.06995    0.10051   -0.29967
 27 Pd   -0.15763   -0.06131    0.15441
 28 Pd   -0.05990   -0.05369    0.07397
 29 Au    0.02010   -0.03491    0.12101
 30 Pd    0.02801    0.04194   -0.01119
 31 Pd   -0.03085    0.03944   -0.01167
 32 Pd   -0.00161    0.09220   -0.08177
 33 Pd   -0.04913   -0.00070   -0.05556
 34 Au   -0.06354   -0.17225    0.10917
 35 Pd    0.11429   -0.05012   -0.16782
 36 Pd    0.02281   -0.03921    0.00523
 37 Pd   -0.00270    0.08418    0.11357
 38 Pd    0.03541    0.01815    0.03752
 39 Pd    0.12619    0.04405    0.01950
 40 Pd    0.03479   -0.03082    0.03911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd      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     2.976114    0.013224   10.025016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968956    2.005379   10.004217    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004895    1.992087   11.983537    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976868   -0.006635   12.001122    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989356   -0.020545   13.985648    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977764    2.004504   13.998245    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966442    2.008174   16.039024    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.977869   -0.010610   16.018989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958465   -0.020417   18.013233    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.978208    1.977961   18.144260    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999863    3.998521   10.004653    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993566    6.017733    9.952621    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988817    6.033233   12.006975    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978054    4.014690   11.994728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001490    4.029543   14.009386    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992475    6.020531   13.965600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.952606    6.013906   16.019925    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.988413    4.025287   16.015578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949986    4.031542   18.047437    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981962    6.012850   18.065500    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995355    4.031030   19.875093    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011938   -0.010981   10.004395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.002223    1.985518    9.993104    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981005    1.991662   11.978641    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996233   -0.019938   11.983799    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998066   -0.031997   14.009564    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996720    1.994896   14.022381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.020660    2.015249   16.026525    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995520   -0.019398   16.028924    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.040272   -0.020898   18.093100    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996580    2.024070   18.002684    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990985    4.019338    9.990412    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981250    6.040833   10.002578    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001402    6.030831   12.006761    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997441    4.032734   11.981559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989358    4.038426   14.009385    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984118    6.027980   14.031363    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.033206    6.007704   16.018630    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986459    4.026401   16.057750    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036895    4.031908   18.049393    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995160    6.001651   18.005385    ( 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 12:09:03  -118.940460  -2.17
iter:   2 12:09:57  -123.892580  -2.04  -2.16
iter:   3 12:10:44  -119.241096  -2.32  -1.90
iter:   4 12:11:37  -117.817725  -3.06  -2.16
iter:   5 12:12:30  -117.704121  -3.57  -2.65
iter:   6 12:13:19  -117.682846c -4.30  -2.84
iter:   7 12:14:13  -117.671936c -4.23  -3.06
iter:   8 12:15:06  -117.670057c -4.61  -3.27
iter:   9 12:15:56  -117.670549c -5.06  -3.39
iter:  10 12:16:50  -117.670385c -5.50  -3.40
iter:  11 12:17:44  -117.669910c -5.64  -3.47
iter:  12 12:18:35  -117.670346c -5.22  -3.56
iter:  13 12:19:26  -117.670040c -5.96  -3.70
iter:  14 12:20:21  -117.669769c -6.08  -3.81
iter:  15 12:21:14  -117.669497c -5.92  -3.97
iter:  16 12:22:03  -117.669507c -6.31  -4.12c
iter:  17 12:22:56  -117.669432c -6.74  -3.97
iter:  18 12:23:50  -117.669385c -7.05  -4.24c
iter:  19 12:24:37  -117.669398c -7.08  -4.31c
iter:  20 12:25:26  -117.669377c -6.95  -4.36c
iter:  21 12:26:20  -117.669385c -7.37  -4.52c
iter:  22 12:27:09  -117.669412c -7.47c -4.56c

Converged after 22 iterations.

Dipole moment: (-1.817721, 6.614670, 0.174330) |e|*Ang

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

Kinetic:       -195.633936
Potential:      +21.517318
External:        +0.000000
XC:             +60.679909
Entropy (-ST):   -2.299903
Local:           -3.082752
--------------------------
Free energy:   -118.819364
Extrapolated:  -117.669412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28308    1.38837
  0   307     -0.24818    1.23110
  0   308     -0.23597    1.17257
  0   309     -0.22840    1.13564

  1   306     -0.21621    1.07540
  1   307     -0.20660    1.02748
  1   308     -0.18384    0.91388
  1   309     -0.16779    0.83493


Fermi level: -0.20111

No gap

Forces in eV/Ang:
  0 Pd    0.00878   -0.01608   -0.03433
  1 Pd   -0.00332   -0.02382   -0.00111
  2 Pd    0.00807    0.03003    0.04145
  3 Pd    0.06054    0.04098   -0.06909
  4 Pd    0.00061    0.03522    0.07006
  5 Pd    0.00457   -0.00515    0.02214
  6 Pd    0.02759   -0.00344    0.00164
  7 Au    0.04540   -0.01351    0.06505
  8 Pd   -0.06065   -0.05537    0.02602
  9 Au    0.00102   -0.21704    0.03211
 10 Pd   -0.00151    0.02149   -0.01611
 11 Au   -0.01510    0.02154   -0.12269
 12 Pd   -0.03876   -0.05758   -0.09576
 13 Pd    0.01641   -0.01140   -0.04760
 14 Pd   -0.00323   -0.00951    0.00840
 15 Pd    0.01624   -0.01401    0.09032
 16 Pd    0.10074    0.00707   -0.04324
 17 Au    0.04107   -0.01442    0.11303
 18 Pd   -0.05746    0.00852    0.01414
 19 Pd   -0.01062    0.15855   -0.09330
 20 Pd    0.00716    0.11201   -0.09940
 21 Pd   -0.01427   -0.00692   -0.01187
 22 Pd    0.00955   -0.00551   -0.03314
 23 Au   -0.04865   -0.00919   -0.02457
 24 Pd   -0.03778   -0.00760    0.03933
 25 Pd   -0.01092    0.03407    0.02278
 26 Au    0.00765   -0.00602    0.07766
 27 Pd   -0.04205   -0.01654    0.06504
 28 Pd   -0.02804    0.09381   -0.03462
 29 Au    0.04889   -0.02167    0.11341
 30 Pd    0.00060   -0.00708    0.01629
 31 Pd   -0.00538    0.01401   -0.00282
 32 Pd    0.01832    0.00193   -0.01593
 33 Pd    0.01631   -0.01289   -0.06482
 34 Au    0.00638    0.04160   -0.05759
 35 Pd   -0.02082   -0.00931    0.02241
 36 Pd   -0.00444   -0.02528   -0.04664
 37 Pd   -0.09395    0.00951    0.02363
 38 Pd   -0.02417   -0.07624   -0.09140
 39 Pd    0.06862   -0.00211   -0.02626
 40 Pd    0.01515    0.01015    0.11071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd      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     2.975763    0.012683   10.024112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963108    2.002290   10.002050    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004254    1.994896   11.987198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981582   -0.005970   11.990258    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989296   -0.019729   13.988963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976434    2.003382   14.001819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972614    2.009772   16.046748    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985029   -0.010866   16.034817    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.946564   -0.031028   18.015206    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.976374    1.938702   18.163257    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002913    3.999554   10.002325    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991349    6.021122    9.928798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986559    6.028770   11.993781    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978175    4.016433   11.985433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000186    4.030998   14.009070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993585    6.020253   13.967856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960955    6.013073   16.015150    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991435    4.022187   16.036117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934923    4.036291   18.052132    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979046    6.035715   18.058554    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996768    4.051694   19.837145    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012056   -0.015187   10.002579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006699    1.981499    9.988795    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979567    1.991198   11.975696    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.992520   -0.020531   11.987290    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997075   -0.030717   14.012288    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997000    1.996092   14.024038    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013002    2.012396   16.040206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991610   -0.011559   16.028230    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.051152   -0.026782   18.118064    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998939    2.026409   18.002349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988550    4.023123    9.988715    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983286    6.046404    9.998430    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002154    6.030743   11.997288    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997835    4.034902   11.975317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989244    4.038643   14.006906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984405    6.024916   14.027946    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025180    6.010508   16.025187    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984955    4.019235   16.052013    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053040    4.035169   18.049644    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999355    6.000432   18.018404    ( 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 12:28:26  -118.769297  -2.36
iter:   2 12:29:19  -128.559891  -1.95  -2.20
iter:   3 12:30:14  -118.586498  -2.35  -1.76
iter:   4 12:31:03  -117.815383  -2.98  -2.29
iter:   5 12:31:56  -117.725089  -3.62  -2.70
iter:   6 12:32:49  -117.726638c -4.36  -2.96
iter:   7 12:33:38  -117.710456c -4.62  -3.00
iter:   8 12:34:31  -117.703974c -4.53  -3.21
iter:   9 12:35:24  -117.703985c -5.14  -3.46
iter:  10 12:36:11  -117.704074c -5.61  -3.52
iter:  11 12:36:59  -117.703587c -5.72  -3.57
iter:  12 12:37:43  -117.703682c -5.37  -3.66
iter:  13 12:38:26  -117.703520c -6.02  -3.85
iter:  14 12:39:17  -117.703386c -6.26  -3.96
iter:  15 12:40:12  -117.703130c -6.04  -4.06c
iter:  16 12:41:00  -117.703171c -6.73  -4.29c
iter:  17 12:41:53  -117.703171c -7.06  -4.25c
iter:  18 12:42:46  -117.703150c -7.18  -4.30c
iter:  19 12:43:33  -117.703158c -7.28  -4.47c
iter:  20 12:44:26  -117.703152c -7.27  -4.55c
iter:  21 12:45:18  -117.703157c -7.68c -4.67c

Converged after 21 iterations.

Dipole moment: (-1.665732, 7.104068, 0.163021) |e|*Ang

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

Kinetic:       -197.972771
Potential:      +23.404879
External:        +0.000000
XC:             +61.090400
Entropy (-ST):   -2.295567
Local:           -3.077883
--------------------------
Free energy:   -118.850941
Extrapolated:  -117.703157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28837    1.38263
  0   307     -0.25431    1.22874
  0   308     -0.24282    1.17364
  0   309     -0.23350    1.12809

  1   306     -0.22240    1.07316
  1   307     -0.21184    1.02051
  1   308     -0.18943    0.90873
  1   309     -0.17526    0.83899


Fermi level: -0.20774

No gap

Forces in eV/Ang:
  0 Pd   -0.00126   -0.00226   -0.02079
  1 Pd    0.01233   -0.01169   -0.00412
  2 Pd    0.00585    0.00099    0.02450
  3 Pd    0.00645   -0.00505    0.00331
  4 Pd    0.03452    0.00771    0.03561
  5 Pd    0.01670    0.00809    0.02526
  6 Pd    0.02243   -0.01002   -0.00925
  7 Au    0.00221    0.01442   -0.05947
  8 Pd   -0.07030   -0.03188    0.02456
  9 Au   -0.01212   -0.02057    0.05480
 10 Pd   -0.01209    0.00526   -0.02984
 11 Au   -0.00910    0.01154   -0.06561
 12 Pd    0.02215    0.00180   -0.01433
 13 Pd    0.01926    0.00808   -0.00190
 14 Pd    0.04763   -0.00964    0.02217
 15 Pd    0.00595   -0.01018    0.05026
 16 Pd   -0.00230    0.00560   -0.02511
 17 Au    0.02068   -0.03924    0.06682
 18 Pd    0.01727   -0.01840   -0.02346
 19 Pd   -0.00952    0.08851   -0.06014
 20 Pd    0.00890    0.02205   -0.02906
 21 Pd   -0.00269    0.01844   -0.02283
 22 Pd   -0.00632    0.00341   -0.00087
 23 Au   -0.02830    0.00884   -0.01987
 24 Pd   -0.00367    0.00831    0.02668
 25 Pd   -0.02312    0.01725    0.00856
 26 Au   -0.01400   -0.00272    0.06695
 27 Pd   -0.01199   -0.00489    0.02386
 28 Pd   -0.02092   -0.00135   -0.01070
 29 Au    0.08468   -0.01995    0.07736
 30 Pd   -0.00185   -0.02727    0.03893
 31 Pd   -0.00043   -0.00351   -0.00875
 32 Pd    0.00984   -0.00763   -0.02538
 33 Pd   -0.02382   -0.01250   -0.01741
 34 Au   -0.01297    0.00010   -0.04336
 35 Pd   -0.05143   -0.01187    0.04559
 36 Pd   -0.01745    0.00144    0.00155
 37 Pd    0.01749   -0.00136   -0.00057
 38 Pd   -0.01802    0.01647   -0.06685
 39 Pd    0.00653   -0.01972   -0.02663
 40 Pd    0.00185    0.01007    0.01277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd      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     2.974975    0.012676   10.022085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960770    1.999594    9.999680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003742    1.995700   11.991500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982870   -0.008596   11.986280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994116   -0.019782   13.992836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977749    2.003962   14.007196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979540    2.009811   16.051201    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988642   -0.007966   16.035115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.931178   -0.040382   18.018854    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.973374    1.917851   18.182252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003551    4.000036    9.997085    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989189    6.024158    9.908577    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990301    6.028676   11.986943    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980292    4.019654   11.980764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005874    4.031052   14.011479    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994343    6.019372   13.972066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961797    6.012794   16.010311    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994377    4.014682   16.055353    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929421    4.036614   18.051239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976193    6.057142   18.049319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998711    4.064304   19.811137    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012420   -0.015345    9.998496    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.008482    1.979428    9.987364    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.977752    1.992922   11.972507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991079   -0.018972   11.991894    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993668   -0.028739   14.014330    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.994483    1.997261   14.029856    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007265    2.010219   16.050510    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986947   -0.010872   16.028071    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.068279   -0.032678   18.141022    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000301    2.024516   18.006976    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986991    4.024673    9.986440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985233    6.049277    9.992367    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998298    6.029420   11.991110    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995623    4.033657   11.968098    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983299    4.037185   14.010013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982400    6.023985   14.027916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026373    6.012172   16.028936    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982600    4.020226   16.042730    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062131    4.034748   18.047170    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001860    6.000517   18.024223    ( 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 12:46:36  -118.238994  -2.64
iter:   2 12:47:23  -125.423210  -2.18  -2.34
iter:   3 12:48:16  -118.164706  -2.62  -1.83
iter:   4 12:49:10  -117.750695  -3.29  -2.46
iter:   5 12:49:57  -117.729793  -3.93  -2.96
iter:   6 12:50:49  -117.726848c -4.65  -3.08
iter:   7 12:51:43  -117.719477c -4.98  -3.22
iter:   8 12:52:30  -117.717717c -4.95  -3.47
iter:   9 12:53:21  -117.717586c -5.54  -3.63
iter:  10 12:54:14  -117.718010c -5.70  -3.74
iter:  11 12:55:01  -117.717591c -5.97  -3.75
iter:  12 12:55:53  -117.717576c -6.12  -3.93
iter:  13 12:56:48  -117.717512c -6.35  -4.05c
iter:  14 12:57:37  -117.717512c -6.73  -4.21c
iter:  15 12:58:30  -117.717413c -6.63  -4.20c
iter:  16 12:59:24  -117.717382c -6.91  -4.40c
iter:  17 13:00:14  -117.717379c -7.57c -4.45c

Converged after 17 iterations.

Dipole moment: (-1.626874, 7.585451, 0.157086) |e|*Ang

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

Kinetic:       -199.936577
Potential:      +25.005275
External:        +0.000000
XC:             +61.444158
Entropy (-ST):   -2.292210
Local:           -3.084131
--------------------------
Free energy:   -118.863483
Extrapolated:  -117.717379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29504    1.38199
  0   307     -0.26239    1.23466
  0   308     -0.25075    1.17896
  0   309     -0.23900    1.12156

  1   306     -0.22990    1.07649
  1   307     -0.21615    1.00790
  1   308     -0.19550    0.90497
  1   309     -0.18185    0.83786


Fermi level: -0.21457

No gap

Forces in eV/Ang:
  0 Pd   -0.00677    0.00942   -0.02050
  1 Pd    0.01097   -0.00359   -0.00499
  2 Pd    0.01420    0.00185    0.00638
  3 Pd    0.00132    0.00727    0.01246
  4 Pd   -0.00316    0.01212    0.00679
  5 Pd    0.01952    0.01646   -0.02053
  6 Pd   -0.03798   -0.02646   -0.00134
  7 Au   -0.00828    0.01337   -0.01979
  8 Pd   -0.02452   -0.00006    0.00466
  9 Au   -0.00665   -0.01105    0.02880
 10 Pd   -0.01141   -0.00473   -0.02272
 11 Au   -0.00173    0.00363   -0.03501
 12 Pd   -0.00670   -0.00567    0.01487
 13 Pd   -0.00330   -0.00254   -0.00369
 14 Pd    0.02492   -0.01179   -0.00042
 15 Pd    0.01137   -0.02227    0.04508
 16 Pd   -0.00986    0.00399    0.00276
 17 Au    0.00665    0.01106    0.01967
 18 Pd    0.01165   -0.00747   -0.03272
 19 Pd    0.00138    0.03261   -0.02091
 20 Pd    0.01137    0.01806    0.04159
 21 Pd    0.00347    0.02335   -0.02009
 22 Pd   -0.01066    0.00459   -0.00774
 23 Au   -0.02370   -0.00521   -0.00152
 24 Pd    0.00227   -0.00886    0.00675
 25 Pd   -0.00551    0.00860   -0.02056
 26 Au   -0.00504   -0.00032    0.03723
 27 Pd    0.03468   -0.01835    0.02176
 28 Pd    0.00143    0.00359   -0.00807
 29 Au    0.03101   -0.00067    0.03156
 30 Pd    0.00766   -0.00607    0.00987
 31 Pd   -0.00131   -0.00756   -0.03171
 32 Pd    0.00238   -0.00875   -0.00922
 33 Pd   -0.00149    0.00011   -0.00031
 34 Au    0.00984    0.01926    0.01014
 35 Pd   -0.03210   -0.00694    0.02757
 36 Pd   -0.01174   -0.00052   -0.03825
 37 Pd    0.00627    0.00096    0.00079
 38 Pd    0.00318    0.00118   -0.00266
 39 Pd    0.00175   -0.00646   -0.01063
 40 Pd    0.00312   -0.03289   -0.00586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd      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     2.973818    0.013920   10.019031    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960744    1.998290    9.997781    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004695    1.996332   11.993745    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983269   -0.009173   11.986117    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994928   -0.018526   13.994206    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980544    2.006148   14.006518    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977710    2.006804   16.053618    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.989429   -0.004893   16.034756    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.923221   -0.043568   18.020402    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.971561    1.907566   18.192240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002785    3.999487    9.992473    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.988249    6.025669    9.897063    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990918    6.028005   11.986356    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980347    4.020856   11.978248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.010103    4.029741   14.011785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995886    6.016454   13.978148    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960840    6.012885   16.009299    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995767    4.013420   16.065124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928119    4.036227   18.046944    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975434    6.068565   18.043985    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000835    4.071688   19.806217    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013110   -0.012962    9.994554    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.007995    1.979059    9.985959    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.975577    1.993150   11.972006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990801   -0.019203   11.994278    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992117   -0.026994   14.012272    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.992695    1.998242   14.034257    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.009014    2.006756   16.057528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985394   -0.010413   16.027483    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.077360   -0.034753   18.152823    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001935    2.023591   18.009389    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986120    4.024478    9.981553    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986101    6.049708    9.988880    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996760    6.029093   11.988800    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995910    4.034737   11.968067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.978295    4.035584   14.013218    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980498    6.023333   14.022882    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027329    6.013383   16.030993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982599    4.020605   16.040076    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066111    4.034206   18.045297    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.003298    5.995978   18.025589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:31  -117.968141  -3.18
iter:   2 13:02:22  -123.202738  -2.43  -2.49
iter:   3 13:03:14  -117.913323  -2.89  -1.89
iter:   4 13:03:59  -117.728908  -3.63  -2.65
iter:   5 13:04:50  -117.724126c -4.39  -3.29
iter:   6 13:05:43  -117.722592c -5.13  -3.43
iter:   7 13:06:33  -117.721795c -5.47  -3.66
iter:   8 13:07:23  -117.721413c -5.74  -3.74
iter:   9 13:08:16  -117.721372c -6.09  -3.92
iter:  10 13:09:07  -117.721498c -6.37  -4.03c
iter:  11 13:09:56  -117.721472c -6.31  -3.99
iter:  12 13:10:51  -117.721470c -6.60  -4.22c
iter:  13 13:11:39  -117.721456c -7.08  -4.37c
iter:  14 13:12:28  -117.721358c -6.91  -4.27c
iter:  15 13:13:22  -117.721300c -7.07  -4.53c
iter:  16 13:14:13  -117.721288c -7.56c -4.60c

Converged after 16 iterations.

Dipole moment: (-1.558904, 7.391248, 0.154956) |e|*Ang

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

Kinetic:       -201.339780
Potential:      +26.181899
External:        +0.000000
XC:             +61.679058
Entropy (-ST):   -2.291021
Local:           -3.096954
--------------------------
Free energy:   -118.866798
Extrapolated:  -117.721288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29785    1.38358
  0   307     -0.26567    1.23867
  0   308     -0.25460    1.18581
  0   309     -0.24047    1.11683

  1   306     -0.23274    1.07855
  1   307     -0.21716    1.00083
  1   308     -0.19745    0.90257
  1   309     -0.18353    0.83422


Fermi level: -0.21700

No gap

Forces in eV/Ang:
  0 Pd   -0.00373    0.00551   -0.00166
  1 Pd    0.00251   -0.00028   -0.00222
  2 Pd    0.00380   -0.00114   -0.01009
  3 Pd   -0.00945   -0.01344   -0.00286
  4 Pd   -0.00148    0.00043   -0.00263
  5 Pd    0.00160    0.00978    0.00888
  6 Pd   -0.00700   -0.00787   -0.00658
  7 Au   -0.00323    0.01660   -0.01173
  8 Pd   -0.00442    0.00749    0.00557
  9 Au   -0.00209    0.01918    0.02391
 10 Pd   -0.00458   -0.00315   -0.00612
 11 Au   -0.00110    0.00325    0.00155
 12 Pd    0.01231    0.00358    0.00209
 13 Pd   -0.00470    0.01210   -0.01770
 14 Pd    0.01313   -0.00723    0.01095
 15 Pd    0.00115   -0.00179    0.01368
 16 Pd   -0.01130    0.00763   -0.01433
 17 Au   -0.00208   -0.01056    0.00020
 18 Pd    0.03250   -0.01450   -0.00655
 19 Pd    0.00674    0.00136    0.00940
 20 Pd    0.00671    0.00305    0.00335
 21 Pd    0.00183    0.00918   -0.00604
 22 Pd   -0.00689    0.00584    0.00598
 23 Au    0.00181    0.00514   -0.01204
 24 Pd    0.00479   -0.00093   -0.01397
 25 Pd   -0.00175   -0.00778   -0.00409
 26 Au   -0.00106    0.00337    0.00022
 27 Pd    0.01053   -0.00996    0.01627
 28 Pd   -0.00568   -0.01934   -0.00845
 29 Au    0.00654    0.00483    0.00919
 30 Pd    0.00520    0.00179    0.01832
 31 Pd   -0.00086   -0.00291   -0.01525
 32 Pd   -0.00155   -0.00385    0.00483
 33 Pd   -0.01215   -0.00118   -0.01301
 34 Au   -0.00039    0.00209    0.00216
 35 Pd   -0.00866    0.00010    0.01714
 36 Pd   -0.00651    0.00137   -0.00388
 37 Pd    0.00985    0.01281   -0.00838
 38 Pd    0.00246    0.00144   -0.00739
 39 Pd   -0.01428   -0.01207    0.00878
 40 Pd   -0.00235   -0.02138   -0.00407

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.330    22.330   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.577    99.577   1.4% ||
Hamiltonian:                                13.820     0.092   0.0% |
 Atomic:                                     1.919     1.116   0.0% |
  XC Correction:                             0.804     0.804   0.0% |
 Calculate atomic Hamiltonians:              7.778     7.778   0.1% |
 Communicate:                                0.045     0.045   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 3.923     3.923   0.1% |
LCAO initialization:                       100.423     0.392   0.0% |
 LCAO eigensolver:                           6.167     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.339     0.339   0.0% |
  Potential matrix:                          5.719     5.719   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              92.513    92.513   1.3% ||
 Set positions (LCAO WFS):                   1.352     0.242   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.778     0.778   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.518     0.518   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                6905.313   236.864   3.3% ||
 Davidson:                                5793.248  1078.439  15.0% |-----|
  Apply H:                                 596.146   581.870   8.1% |--|
   HMM T:                                   14.275    14.275   0.2% |
  Subspace diag:                          1025.145     0.040   0.0% |
   calc_h_matrix:                          766.617   161.845   2.3% ||
    Apply H:                               604.771   590.040   8.2% |--|
     HMM T:                                 14.732    14.732   0.2% |
   diagonalize:                             20.589    20.589   0.3% |
   rotate_psi:                             237.899   237.899   3.3% ||
  calc. matrices:                         2204.771   997.241  13.9% |-----|
   Apply H:                               1207.530  1178.967  16.4% |------|
    HMM T:                                  28.563    28.563   0.4% |
  diagonalize:                             488.402   488.402   6.8% |--|
  rotate_psi:                              400.347   400.347   5.6% |-|
 Density:                                  549.949     0.007   0.0% |
  Atomic density matrices:                   1.576     1.576   0.0% |
  Mix:                                     220.299   220.299   3.1% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          327.950   327.942   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              298.444     1.944   0.0% |
  Atomic:                                   40.552    20.902   0.3% |
   XC Correction:                           19.650    19.650   0.3% |
  Calculate atomic Hamiltonians:           166.426   166.426   2.3% ||
  Communicate:                               0.056     0.056   0.0% |
  Poisson:                                   1.273     1.273   0.0% |
  XC 3D grid:                               88.193    88.193   1.2% |
 Orthonormalize:                            26.808     0.003   0.0% |
  calc_s_matrix:                             3.877     3.877   0.1% |
  inverse-cholesky:                          0.739     0.739   0.0% |
  projections:                              16.249    16.249   0.2% |
  rotate_psi_s:                              5.940     5.940   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.113    40.113   0.6% |
-------------------------------------------------------------------
Total:                                              7182.137 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 13:14:30 2023
