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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 10:53:51 2023
Arch:   x86_64
Pid:    70784
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 ...

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

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

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.88 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:00  -151.622202
iter:   2 10:56:45  -140.899712  -1.31  -1.21
iter:   3 10:57:30  -135.679968  -1.43  -1.28
iter:   4 10:58:14  -177.880061  -0.73  -1.32
iter:   5 10:58:57  -128.748563  -0.95  -1.27
iter:   6 10:59:36  -121.840850  -1.75  -1.73
iter:   7 11:00:21  -122.403542  -2.19  -1.77
iter:   8 11:01:04  -118.551229  -1.82  -1.83
iter:   9 11:01:48  -117.646328  -2.72  -1.94
iter:  10 11:02:33  -117.770918  -2.43  -2.04
iter:  11 11:03:16  -117.498552c -3.06  -2.18
iter:  12 11:04:00  -117.391169  -3.59  -2.22
iter:  13 11:04:45  -117.247546c -3.10  -2.29
iter:  14 11:05:29  -117.237508c -3.09  -2.43
iter:  15 11:06:12  -117.125144c -3.59  -2.53
iter:  16 11:06:56  -117.100625c -3.90  -2.73
iter:  17 11:07:40  -117.094823c -3.93  -2.87
iter:  18 11:08:23  -117.094233c -4.51  -3.05
iter:  19 11:09:07  -117.090638c -4.36  -3.01
iter:  20 11:09:51  -117.089878c -5.19  -3.27
iter:  21 11:10:34  -117.092198c -5.62  -3.38
iter:  22 11:11:18  -117.088901c -5.14  -3.29
iter:  23 11:12:02  -117.088777c -5.70  -3.55
iter:  24 11:12:45  -117.088906c -5.54  -3.73
iter:  25 11:13:28  -117.088751c -6.48  -3.88
iter:  26 11:14:12  -117.088732c -6.42  -3.98
iter:  27 11:14:51  -117.089035c -6.24  -4.06c
iter:  28 11:15:30  -117.088632c -6.65  -3.78
iter:  29 11:16:20  -117.088555c -6.86  -4.24c
iter:  30 11:17:16  -117.088542c -7.04  -4.39c
iter:  31 11:18:10  -117.088595c -7.00  -4.52c
iter:  32 11:19:04  -117.088587c -7.87c -4.71c

Converged after 32 iterations.

Dipole moment: (-2.585427, -0.133988, 0.062761) |e|*Ang

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

Kinetic:       -181.528390
Potential:      +12.436425
External:        +0.000000
XC:             +55.946306
Entropy (-ST):   -2.170952
Local:           -2.857453
--------------------------
Free energy:   -118.174063
Extrapolated:  -117.088587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34825    1.39131
  0   304     -0.31145    1.22538
  0   305     -0.29363    1.13935
  0   306     -0.27507    1.04741

  1   303     -0.33917    1.35220
  1   304     -0.30776    1.20782
  1   305     -0.28490    1.09627
  1   306     -0.27352    1.03966


Fermi level: -0.26558

No gap

Forces in eV/Ang:
  0 Au    0.00820    0.00466   -0.30895
  1 Pd   -0.00244   -0.00506    0.09906
  2 Pd    0.01492    0.16069   -0.18371
  3 Pd    0.16677    0.00802   -0.19048
  4 Pd   -0.12905   -0.13562   -0.01117
  5 Au   -0.35559   -0.34812   -0.34966
  6 Pd   -0.15807   -0.16626    0.31347
  7 Pd   -0.12942   -0.12418    0.45935
  8 Pd   -0.00934    0.00651   -0.26458
  9 Pd   -0.10521   -0.23893    0.26091
 10 Pd   -0.01395   -0.00147    0.24980
 11 Pd    0.00046    0.00719    0.11412
 12 Pd   -0.10602   -0.16097   -0.03355
 13 Pd   -0.26537   -0.00355   -0.40646
 14 Pd   -0.25678    0.13075   -0.11836
 15 Au   -0.17532    0.34301   -0.15980
 16 Pd   -0.26848    0.15765    0.17734
 17 Au   -0.34571    0.17652    0.52903
 18 Pd   -0.25935   -0.00355    0.08980
 19 Pd    0.00773    0.26684    0.10945
 20 Au   -0.00875   -0.00811   -0.55474
 21 Pd   -0.00672   -0.00623    0.23660
 22 Pd    0.00410    0.00815    0.10680
 23 Pd   -0.00481   -0.26704   -0.35434
 24 Pd   -0.16676   -0.10594   -0.05673
 25 Pd    0.12627   -0.27089   -0.09939
 26 Au    0.35125   -0.16532   -0.15571
 27 Au    0.21092   -0.37310    0.64086
 28 Pd    0.11082   -0.22621    0.19098
 29 Pd    0.02036   -0.12611   -0.10414
 30 Pd    0.12851   -0.01643   -0.08924
 31 Au    0.01026   -0.00085   -0.32316
 32 Pd    0.00103   -0.00410    0.13277
 33 Pd    0.10792    0.25211   -0.19478
 34 Pd    0.25658    0.10338   -0.21002
 35 Au    0.35856    0.36321   -0.36090
 36 Pd    0.12809    0.12011    0.02545
 37 Pd    0.27916    0.27936    0.31785
 38 Pd    0.23887    0.24319    0.45780
 39 Pd    0.25335    0.11498    0.25002
 40 Pd   -0.00595    0.01177   -0.24124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989029    0.000466    9.969105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993413    2.004941   10.009906    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989701    2.021516   11.987076    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010334    0.000802   11.986400    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975304   -0.013562   14.009778    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.958098    1.970635   13.975928    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972402    1.988821   16.047689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980714   -0.012418   16.062277    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987275    0.000651   17.995331    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983136    1.981554   18.047880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986814    4.010748   10.024980    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993703    6.017061   10.011412    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977607    6.000246   12.002093    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967119    4.010540   11.964801    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962531    4.023970   13.999058    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976124    6.050643   13.994915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961361    6.032107   16.034076    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.959086    4.028546   16.069245    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962274    4.010539   18.030770    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994430    6.043026   18.032735    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992781    4.010084   19.971763    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998431   -0.000623   10.023660    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983172    2.006262   10.010680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998623    1.978743   11.970013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966086   -0.010594   11.999774    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011731   -0.027089   14.000955    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.017887    1.988916   13.995324    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.020196    1.968137   16.080428    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993843   -0.022621   16.035441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001140   -0.012611   18.011375    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995613    2.003805   18.012866    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000130    4.010810    9.967684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982864    6.015932   10.013277    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009896    6.041554   11.985970    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.008420    4.021233   11.984445    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.034960    4.047216   13.974805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995570    6.028354   14.013440    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027020    6.044278   16.048127    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.006648    4.035214   16.062122    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024439    4.022393   18.046791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982167    6.017519   17.997665    ( 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 11:20:33  -126.504793  -1.19
iter:   2 11:21:22  -137.567433  -1.39  -1.76
iter:   3 11:22:19  -125.546022  -1.58  -1.60
iter:   4 11:23:18  -118.516326  -2.45  -1.80
iter:   5 11:24:15  -117.855260  -2.60  -2.25
iter:   6 11:25:12  -117.504670  -2.98  -2.34
iter:   7 11:26:10  -117.399054  -3.13  -2.55
iter:   8 11:27:09  -117.374580c -3.34  -2.70
iter:   9 11:28:07  -117.382627c -4.17  -2.82
iter:  10 11:29:05  -117.358745c -4.59  -2.79
iter:  11 11:30:03  -117.354763c -4.19  -2.97
iter:  12 11:31:02  -117.355974c -4.53  -3.15
iter:  13 11:32:01  -117.355353c -5.15  -3.28
iter:  14 11:33:00  -117.354799c -4.87  -3.37
iter:  15 11:33:58  -117.355449c -5.00  -3.53
iter:  16 11:34:57  -117.354617c -5.32  -3.45
iter:  17 11:35:55  -117.352904c -5.59  -3.49
iter:  18 11:36:53  -117.352667c -5.90  -3.90
iter:  19 11:37:52  -117.352691c -6.35  -4.03c
iter:  20 11:38:52  -117.352665c -6.41  -4.14c
iter:  21 11:39:52  -117.352744c -6.49  -4.20c
iter:  22 11:40:51  -117.352807c -6.90  -4.30c
iter:  23 11:41:49  -117.352777c -6.67  -4.12c
iter:  24 11:42:48  -117.352818c -6.73  -4.47c
iter:  25 11:43:46  -117.352755c -7.31  -4.49c
iter:  26 11:44:45  -117.352754c -7.47c -4.76c

Converged after 26 iterations.

Dipole moment: (-0.219437, 4.367402, 0.063106) |e|*Ang

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

Kinetic:       -187.291930
Potential:      +17.483120
External:        +0.000000
XC:             +56.418642
Entropy (-ST):   -2.196389
Local:           -2.864392
--------------------------
Free energy:   -118.450949
Extrapolated:  -117.352754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33937    1.34533
  0   304     -0.31010    1.21055
  0   305     -0.28340    1.08009
  0   306     -0.27144    1.02045

  1   303     -0.34662    1.37681
  1   304     -0.31318    1.22523
  1   305     -0.28860    1.10586
  1   306     -0.26885    1.00751


Fermi level: -0.26735

No gap

Forces in eV/Ang:
  0 Au   -0.01444   -0.01636   -0.14432
  1 Pd   -0.01889   -0.02351   -0.04680
  2 Pd   -0.04368   -0.08992   -0.18162
  3 Pd   -0.08340   -0.04583   -0.17703
  4 Pd   -0.06833   -0.07788   -0.06351
  5 Au    0.15235    0.12630    0.20324
  6 Pd    0.01226   -0.01544    0.03627
  7 Pd   -0.02257   -0.00301    0.06107
  8 Pd   -0.05444   -0.01855    0.03925
  9 Pd   -0.06292   -0.16525    0.17296
 10 Pd   -0.03351    0.01836   -0.02213
 11 Pd   -0.01755    0.02599    0.01609
 12 Pd   -0.03076    0.10338   -0.08134
 13 Pd    0.07206    0.03077   -0.03118
 14 Pd    0.03010    0.05699    0.10526
 15 Au    0.00911   -0.09085    0.08951
 16 Pd    0.00933    0.02960    0.02895
 17 Au    0.12037   -0.05420   -0.09785
 18 Pd   -0.19849    0.01762    0.19446
 19 Pd   -0.01064    0.18687    0.14065
 20 Au   -0.02275    0.01278   -0.32729
 21 Pd    0.01466   -0.02708   -0.02677
 22 Pd    0.02190   -0.01564    0.01486
 23 Pd    0.03201    0.06962   -0.00268
 24 Pd    0.09761   -0.02735   -0.09100
 25 Pd    0.04363    0.05035    0.11181
 26 Au   -0.11639    0.02251    0.08072
 27 Au   -0.09001    0.16784   -0.20219
 28 Pd    0.04235    0.00111   -0.01580
 29 Pd    0.05014   -0.14198    0.19755
 30 Pd    0.12810   -0.04361    0.13062
 31 Au    0.02542    0.01747   -0.17305
 32 Pd    0.01924    0.01794   -0.02161
 33 Pd    0.00376   -0.03414   -0.13087
 34 Pd   -0.03545   -0.00097   -0.13092
 35 Au   -0.11135   -0.13248    0.10116
 36 Pd    0.06800    0.05322    0.00761
 37 Pd   -0.05575   -0.05247   -0.00010
 38 Pd   -0.03685   -0.05175    0.03026
 39 Pd    0.16205    0.06370    0.10393
 40 Pd    0.02067    0.05646    0.11120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987757   -0.001055    9.949733    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991523    2.002555   10.007016    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985683    2.015457   11.966189    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005017   -0.003543   11.965846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.966426   -0.023487   14.003377    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.966945    1.977061   13.989853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970911    1.984482   16.056571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976304   -0.014826   16.076067    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981792   -0.001052   17.994667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975192    1.961327   18.069236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983299    4.012519   10.027068    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991994    6.019725   10.014928    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972795    6.007616   11.993567    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969650    4.013489   11.954834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961104    4.031768   14.007338    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.974032    6.047597   14.000949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.957704    6.037685   16.039925    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.964973    4.026250   16.068679    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938450    4.012202   18.051315    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993520    6.065843   18.048352    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990407    4.011196   19.930315    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999750   -0.003378   10.025070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985384    2.004872   10.013952    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001672    1.981007   11.963720    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972794   -0.015072   11.989909    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018147   -0.026776   14.010198    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.012483    1.988304   14.000568    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.014984    1.978201   16.071562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999871   -0.026362   16.037146    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006390   -0.028642   18.028921    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.010327    1.999260   18.024121    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002790    4.012504    9.945261    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984764    6.017616   10.013423    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012101    6.042506   11.969856    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.009320    4.022897   11.968068    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.030174    4.040441   13.978555    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.004400    6.035603   14.014617    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026319    6.043902   16.053527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007111    4.034292   16.072872    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044599    4.030580   18.061211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984087    6.023241   18.004435    ( 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 11:46:13  -119.226211  -2.06
iter:   2 11:47:11  -122.956395  -2.04  -2.07
iter:   3 11:48:09  -119.955502  -2.23  -1.91
iter:   4 11:49:07  -117.579288  -3.05  -2.05
iter:   5 11:50:07  -117.439923  -3.52  -2.63
iter:   6 11:51:06  -117.425121c -4.15  -2.91
iter:   7 11:52:05  -117.415797c -4.21  -3.05
iter:   8 11:53:04  -117.413131c -4.50  -3.20
iter:   9 11:54:03  -117.413240c -5.14  -3.32
iter:  10 11:55:02  -117.412164c -5.32  -3.37
iter:  11 11:56:02  -117.412435c -5.16  -3.52
iter:  12 11:56:56  -117.412455c -5.79  -3.71
iter:  13 11:57:55  -117.412204c -6.02  -3.77
iter:  14 11:58:57  -117.412135c -5.75  -3.87
iter:  15 11:59:59  -117.412183c -6.30  -4.10c
iter:  16 12:01:00  -117.412100c -6.45  -3.95
iter:  17 12:02:00  -117.412051c -6.76  -4.20c
iter:  18 12:03:01  -117.411971c -6.58  -4.31c
iter:  19 12:04:02  -117.411994c -7.24  -4.45c
iter:  20 12:05:01  -117.411934c -7.24  -4.55c
iter:  21 12:06:01  -117.411958c -7.60c -4.70c

Converged after 21 iterations.

Dipole moment: (0.396878, 6.504177, 0.060244) |e|*Ang

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

Kinetic:       -190.545315
Potential:      +20.127544
External:        +0.000000
XC:             +56.972095
Entropy (-ST):   -2.198040
Local:           -2.867261
--------------------------
Free energy:   -118.510978
Extrapolated:  -117.411958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34141    1.33726
  0   304     -0.31314    1.20664
  0   305     -0.28598    1.07372
  0   306     -0.27448    1.01636

  1   303     -0.35101    1.37910
  1   304     -0.31864    1.23280
  1   305     -0.29382    1.11258
  1   306     -0.27027    0.99529


Fermi level: -0.27121

No gap

Forces in eV/Ang:
  0 Au   -0.01888   -0.02049   -0.15529
  1 Pd    0.00884    0.00309   -0.05734
  2 Pd    0.02489   -0.04916    0.03705
  3 Pd   -0.04573    0.02246    0.03231
  4 Pd    0.05509    0.06328   -0.05581
  5 Au   -0.01962   -0.00910    0.00072
  6 Pd    0.04246    0.03397   -0.01390
  7 Pd    0.02716    0.02200   -0.01494
  8 Pd   -0.06328   -0.02477    0.10219
  9 Pd   -0.00086   -0.11029    0.03815
 10 Pd   -0.00272    0.02802   -0.06161
 11 Pd   -0.02102   -0.00626   -0.04262
 12 Pd    0.02374    0.04095   -0.03320
 13 Pd    0.05625   -0.00443    0.02586
 14 Pd    0.00973   -0.03274    0.01769
 15 Au    0.05386   -0.01903    0.00382
 16 Pd    0.06940   -0.05923    0.05643
 17 Au    0.01290   -0.00404    0.14333
 18 Pd   -0.08362    0.03278    0.05880
 19 Pd   -0.02879    0.07217    0.04767
 20 Au   -0.01780    0.02411   -0.14346
 21 Pd    0.02524    0.00321   -0.06187
 22 Pd   -0.01034   -0.02185   -0.04183
 23 Pd   -0.00502    0.05302    0.02500
 24 Pd    0.03848    0.02526   -0.03225
 25 Pd   -0.03049    0.00206    0.01117
 26 Au   -0.00391    0.05086   -0.00897
 27 Au   -0.02760    0.03182    0.07864
 28 Pd   -0.05403    0.06439    0.01597
 29 Pd    0.07286   -0.00346    0.08814
 30 Pd    0.00085   -0.07017    0.07371
 31 Au    0.00242   -0.00328   -0.12407
 32 Pd    0.01571    0.01549   -0.08134
 33 Pd   -0.01144   -0.07063    0.02770
 34 Pd   -0.07050   -0.01198    0.02359
 35 Au   -0.00300    0.01446   -0.00429
 36 Pd   -0.05873   -0.06075   -0.02109
 37 Pd   -0.04566   -0.05603   -0.01241
 38 Pd   -0.03064   -0.03420   -0.01985
 39 Pd    0.10236    0.01123    0.01834
 40 Pd    0.01850    0.05627    0.11852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984845   -0.004294    9.920203    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991862    2.001936    9.998951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987284    2.007434   11.961349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997772   -0.002425   11.960502    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969164   -0.020164   13.993498    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.966319    1.976818   13.993977    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974951    1.986208   16.060047    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977310   -0.013623   16.082179    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971344   -0.004908   18.006184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971255    1.937569   18.084311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981419    4.016844   10.021277    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988588    6.020064   10.011489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973312    6.015128   11.985596    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976593    4.014127   11.951978    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960474    4.031459   14.012455    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979198    6.045607   14.003145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963749    6.033188   16.050487    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.967342    4.025662   16.089496    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.916518    4.017083   18.067848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989485    6.085923   18.061508    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987092    4.014713   19.891902    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003505   -0.004141   10.018898    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984996    2.001530   10.010475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002269    1.987416   11.962540    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979685   -0.014220   11.981386    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.017529   -0.027738   14.014973    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011496    1.993751   14.000814    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.010332    1.984596   16.081187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995992   -0.020783   16.040861    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018027   -0.036377   18.047003    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017192    1.988281   18.037812    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004257    4.012783    9.918400    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987575    6.020284   10.003707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012088    6.035098   11.965744    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.001929    4.022568   11.963241    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.029597    4.041304   13.977754    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001170    6.031416   14.012525    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021565    6.037953   16.055769    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.004565    4.030737   16.077083    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.067382    4.035999   18.070808    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987230    6.032900   18.021253    ( 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 12:07:32  -118.590778  -2.23
iter:   2 12:08:32  -119.351193  -2.20  -2.14
iter:   3 12:09:32  -120.507298  -2.46  -2.11
iter:   4 12:10:31  -117.479353  -3.17  -2.00
iter:   5 12:11:30  -117.460630  -3.94  -2.96
iter:   6 12:12:30  -117.457423c -4.39  -3.02
iter:   7 12:13:31  -117.449703c -4.39  -3.08
iter:   8 12:14:29  -117.448002c -4.96  -3.25
iter:   9 12:15:30  -117.446926c -5.19  -3.38
iter:  10 12:16:31  -117.448323c -5.59  -3.52
iter:  11 12:17:30  -117.447058c -5.35  -3.49
iter:  12 12:18:31  -117.447120c -5.79  -3.75
iter:  13 12:19:31  -117.446860c -6.24  -3.89
iter:  14 12:20:29  -117.446742c -5.89  -3.97
iter:  15 12:21:30  -117.446519c -6.24  -4.02c
iter:  16 12:22:30  -117.446412c -6.75  -4.20c
iter:  17 12:23:28  -117.446377c -6.96  -4.27c
iter:  18 12:24:29  -117.446332c -6.75  -4.45c
iter:  19 12:25:29  -117.446374c -7.48c -4.59c

Converged after 19 iterations.

Dipole moment: (0.698279, 6.687408, 0.056769) |e|*Ang

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

Kinetic:       -195.376295
Potential:      +24.129253
External:        +0.000000
XC:             +57.772470
Entropy (-ST):   -2.194629
Local:           -2.874488
--------------------------
Free energy:   -118.543689
Extrapolated:  -117.446374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34930    1.34102
  0   304     -0.32042    1.20776
  0   305     -0.29342    1.07569
  0   306     -0.27982    1.00784

  1   303     -0.36049    1.38949
  1   304     -0.32725    1.24019
  1   305     -0.30269    1.12160
  1   306     -0.27366    0.97707


Fermi level: -0.27825

No gap

Forces in eV/Ang:
  0 Au    0.00769    0.00959   -0.09586
  1 Pd    0.00739    0.00693   -0.03258
  2 Pd    0.02159    0.02504    0.01333
  3 Pd    0.02444    0.01728    0.01865
  4 Pd    0.01281    0.00606    0.03704
  5 Au   -0.00323    0.01566   -0.01812
  6 Pd    0.01608    0.01855    0.00799
  7 Pd    0.01957    0.00708   -0.02540
  8 Pd   -0.03766   -0.00876    0.06199
  9 Pd    0.01021   -0.06520   -0.01802
 10 Pd    0.00417   -0.00160   -0.01764
 11 Pd    0.00620   -0.00884   -0.04357
 12 Pd    0.02179   -0.02769    0.00917
 13 Pd   -0.00144   -0.02067    0.00246
 14 Pd    0.03971   -0.00619   -0.02546
 15 Au   -0.01458   -0.01243   -0.00278
 16 Pd    0.00433   -0.00830   -0.01118
 17 Au   -0.01517   -0.00731    0.14866
 18 Pd   -0.04830    0.00178   -0.01990
 19 Pd   -0.00247    0.04055   -0.00918
 20 Au    0.00025    0.01401    0.00765
 21 Pd   -0.00005    0.00318   -0.01780
 22 Pd   -0.00673    0.00170   -0.04204
 23 Pd   -0.02264   -0.00120   -0.00205
 24 Pd   -0.02686    0.01799    0.00786
 25 Pd   -0.00831    0.02226   -0.03546
 26 Au    0.00119   -0.00358   -0.00842
 27 Au   -0.00096   -0.02105    0.09913
 28 Pd   -0.01970    0.00830   -0.03363
 29 Pd    0.04334    0.03147    0.02251
 30 Pd   -0.03263   -0.04196    0.03339
 31 Au   -0.00413   -0.00282   -0.05549
 32 Pd   -0.01085   -0.00772   -0.06177
 33 Pd   -0.00838   -0.00031   -0.00461
 34 Pd   -0.00117   -0.00688   -0.00123
 35 Au   -0.02500   -0.01097    0.03160
 36 Pd   -0.00216   -0.00518    0.00610
 37 Pd    0.00351   -0.00856    0.03012
 38 Pd   -0.00056    0.00306   -0.01194
 39 Pd    0.05554   -0.00335   -0.00580
 40 Pd    0.00261    0.03186    0.04625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984814   -0.004203    9.893311    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992598    2.002212    9.991230    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989955    2.007324   11.957101    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997973   -0.000592   11.956951    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969793   -0.020578   13.994500    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967682    1.980471   13.995737    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978114    1.988402   16.064241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979425   -0.012799   16.083442    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961602   -0.007688   18.018351    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969767    1.916599   18.090983    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980671    4.018280   10.017513    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988099    6.019494   10.004992    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975514    6.015005   11.982647    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978990    4.012001   11.949226    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965699    4.032252   14.012160    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978127    6.042537   14.004760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965308    6.031946   16.053294    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.967184    4.023913   16.116923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.897704    4.019145   18.074489    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987742    6.102848   18.067586    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.985618    4.018018   19.872332    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004895   -0.004532   10.014844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984415    2.000482   10.004133    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999870    1.989632   11.960465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979348   -0.012394   11.977782    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.017611   -0.024735   14.013354    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.010151    1.994687   14.000864    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.007647    1.985716   16.096299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993387   -0.018806   16.037481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028884   -0.037745   18.059536    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017839    1.977977   18.049199    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004695    4.012843    9.897425    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987262    6.020332    9.991980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011376    6.033104   11.960204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999804    4.021858   11.957922    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.024730    4.038431   13.982936    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001925    6.031095   14.013062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020523    6.034892   16.062006    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.003846    4.029930   16.079040    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.086657    4.038965   18.076062    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988964    6.041629   18.034390    ( 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 12:26:55  -118.732560  -2.45
iter:   2 12:27:54  -133.096045  -1.85  -2.15
iter:   3 12:28:53  -118.217901  -2.27  -1.67
iter:   4 12:29:52  -117.500208  -2.95  -2.37
iter:   5 12:30:51  -117.485554  -3.76  -2.91
iter:   6 12:31:51  -117.476627c -4.49  -2.93
iter:   7 12:32:50  -117.466161c -4.82  -3.07
iter:   8 12:33:49  -117.463971c -4.69  -3.29
iter:   9 12:34:49  -117.462409c -5.09  -3.44
iter:  10 12:35:47  -117.462501c -5.78  -3.60
iter:  11 12:36:49  -117.462421c -5.49  -3.67
iter:  12 12:37:48  -117.462614c -5.92  -3.88
iter:  13 12:38:46  -117.463013c -5.87  -3.77
iter:  14 12:39:46  -117.462094c -6.15  -3.80
iter:  15 12:40:46  -117.461982c -6.49  -4.07c
iter:  16 12:41:43  -117.461896c -6.76  -4.30c
iter:  17 12:42:43  -117.461887c -7.15  -4.45c
iter:  18 12:43:42  -117.461873c -7.14  -4.55c
iter:  19 12:44:42  -117.461864c -7.32  -4.70c
iter:  20 12:45:42  -117.461878c -7.94c -4.79c

Converged after 20 iterations.

Dipole moment: (0.856612, 6.467497, 0.052607) |e|*Ang

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

Kinetic:       -199.326722
Potential:      +27.417286
External:        +0.000000
XC:             +58.430798
Entropy (-ST):   -2.190688
Local:           -2.887897
--------------------------
Free energy:   -118.557222
Extrapolated:  -117.461878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35536    1.34315
  0   304     -0.32622    1.20880
  0   305     -0.29929    1.07714
  0   306     -0.28385    1.00011

  1   303     -0.36780    1.39679
  1   304     -0.33413    1.24631
  1   305     -0.30894    1.12486
  1   306     -0.27622    0.96195


Fermi level: -0.28383

No gap

Forces in eV/Ang:
  0 Au    0.00797    0.00680   -0.00433
  1 Pd    0.00443    0.00383   -0.02375
  2 Pd    0.00282   -0.00047    0.00550
  3 Pd   -0.00155    0.00212    0.00790
  4 Pd    0.01551    0.01973    0.02203
  5 Au   -0.01352    0.00071    0.00043
  6 Pd   -0.01634   -0.00473    0.01261
  7 Pd    0.00389   -0.00823   -0.02302
  8 Pd   -0.01906   -0.00335    0.01720
  9 Pd   -0.00076   -0.01641    0.01170
 10 Pd    0.00887   -0.00537   -0.01286
 11 Pd    0.00343   -0.00359   -0.02944
 12 Pd    0.00077    0.00222   -0.01675
 13 Pd    0.00844   -0.00359   -0.02069
 14 Pd    0.01240   -0.01973   -0.00635
 15 Au    0.01357   -0.00284    0.00688
 16 Pd   -0.01571    0.00724    0.00243
 17 Au   -0.01926    0.00882    0.08647
 18 Pd   -0.00799   -0.00638   -0.01256
 19 Pd    0.00209    0.01205   -0.00809
 20 Au    0.00641   -0.00057    0.02381
 21 Pd   -0.00519    0.00707   -0.01268
 22 Pd   -0.00260    0.00173   -0.02751
 23 Pd   -0.00577    0.00898   -0.02272
 24 Pd    0.00595   -0.00029   -0.00978
 25 Pd   -0.02089   -0.00378   -0.02083
 26 Au    0.01669    0.01187   -0.00666
 27 Au    0.02236   -0.03318    0.04211
 28 Pd   -0.00113   -0.00833   -0.00851
 29 Pd    0.02290    0.02535    0.00518
 30 Pd   -0.02492   -0.02353    0.01479
 31 Au   -0.00699   -0.00554    0.00290
 32 Pd   -0.00114   -0.00037   -0.02304
 33 Pd   -0.00118   -0.01442    0.01259
 34 Pd   -0.01281    0.00225    0.01415
 35 Au    0.00083    0.01568    0.02253
 36 Pd   -0.01998   -0.01914   -0.00947
 37 Pd    0.01336    0.02071    0.01493
 38 Pd    0.01310    0.00820   -0.02048
 39 Pd    0.01260   -0.00261    0.02451
 40 Pd    0.00428    0.01922    0.00564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985659   -0.003530    9.881719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993268    2.002566    9.984795    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990781    2.006036   11.954431    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996730   -0.000160   11.954842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971537   -0.018607   13.996793    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967391    1.982636   13.998311    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976903    1.988165   16.068040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980317   -0.013801   16.081793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.954972   -0.009349   18.025109    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.968312    1.905127   18.097295    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981276    4.018330   10.014260    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988100    6.019101    9.998979    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975895    6.016588   11.978149    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981767    4.011213   11.944703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969065    4.030324   14.012399    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979971    6.040481   14.007107    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963707    6.032816   16.055411    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.965461    4.024221   16.137684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.887799    4.019251   18.077486    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987231    6.112581   18.070361    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.985703    4.019195   19.864399    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004888   -0.003954   10.011457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984081    2.000107    9.998420    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998699    1.992381   11.956260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981307   -0.012220   11.973948    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015157   -0.024147   14.011205    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011182    1.997028   14.000639    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009078    1.983037   16.105618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992791   -0.019305   16.035454    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.036410   -0.036442   18.066738    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016206    1.970623   18.056556    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004163    4.012259    9.888413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987344    6.020606    9.984683    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011120    6.029942   11.958716    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996825    4.022027   11.956671    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.022551    4.038813   13.988371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999916    6.028690   14.011857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021541    6.036348   16.066302    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005190    4.030350   16.077547    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.097021    4.040457   18.082812    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990440    6.047972   18.040790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:47:13  -117.789428  -2.83
iter:   2 12:48:16  -118.006247  -2.77  -2.42
iter:   3 12:49:18  -118.586043  -2.99  -2.36
iter:   4 12:50:19  -117.474247  -3.63  -2.18
iter:   5 12:51:21  -117.471776  -4.53  -3.23
iter:   6 12:52:23  -117.468694c -4.80  -3.28
iter:   7 12:53:24  -117.467287c -5.02  -3.45
iter:   8 12:54:25  -117.466836c -5.71  -3.64
iter:   9 12:55:26  -117.466761c -5.66  -3.74
iter:  10 12:56:27  -117.466778c -5.90  -3.94
iter:  11 12:57:28  -117.467110c -6.23  -3.91
iter:  12 12:58:29  -117.466653c -6.44  -3.95
iter:  13 12:59:31  -117.466639c -6.36  -4.11c
iter:  14 13:00:27  -117.466568c -7.12  -4.40c
iter:  15 13:01:22  -117.466576c -7.15  -4.53c
iter:  16 13:02:23  -117.466511c -7.18  -4.62c
iter:  17 13:03:26  -117.466489c -7.61c -4.89c

Converged after 17 iterations.

Dipole moment: (0.991836, 6.350458, 0.050618) |e|*Ang

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

Kinetic:       -201.893990
Potential:      +29.579306
External:        +0.000000
XC:             +58.838259
Entropy (-ST):   -2.188556
Local:           -2.895786
--------------------------
Free energy:   -118.560767
Extrapolated:  -117.466489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35934    1.34565
  0   304     -0.33016    1.21134
  0   305     -0.30268    1.07701
  0   306     -0.28620    0.99477

  1   303     -0.37326    1.40538
  1   304     -0.33850    1.25083
  1   305     -0.31334    1.12973
  1   306     -0.27722    0.94994


Fermi level: -0.28724

No gap

Forces in eV/Ang:
  0 Au    0.00795    0.00681    0.02097
  1 Pd   -0.00140   -0.00149   -0.01806
  2 Pd    0.00161    0.00667   -0.00047
  3 Pd    0.00354   -0.00181    0.00436
  4 Pd    0.00375   -0.00189    0.00158
  5 Au    0.00180    0.00979    0.00472
  6 Pd   -0.01159   -0.00982    0.01539
  7 Pd   -0.00463    0.00198   -0.00110
  8 Pd    0.00467    0.00285   -0.00260
  9 Pd   -0.00283   -0.00009    0.00885
 10 Pd    0.00145   -0.00808   -0.00540
 11 Pd    0.00761    0.00180   -0.01988
 12 Pd    0.00351   -0.00670    0.00145
 13 Pd   -0.00617    0.00236   -0.00730
 14 Pd    0.01577    0.00243   -0.00744
 15 Au   -0.01139   -0.01090   -0.00024
 16 Pd   -0.00882    0.00368   -0.00924
 17 Au   -0.00010   -0.00142    0.02435
 18 Pd    0.00484   -0.00945    0.00251
 19 Pd    0.00531   -0.00021    0.00230
 20 Au    0.00220   -0.00217    0.02694
 21 Pd   -0.00695   -0.00023   -0.00266
 22 Pd    0.00219    0.00683   -0.01662
 23 Pd    0.00117   -0.00366   -0.00573
 24 Pd   -0.00467   -0.00068    0.00054
 25 Pd   -0.00013    0.00694   -0.02272
 26 Au   -0.00401   -0.00642   -0.01339
 27 Au    0.00657   -0.00646   -0.00171
 28 Pd    0.00214   -0.00686   -0.01743
 29 Pd   -0.00225    0.01311    0.00185
 30 Pd   -0.01232    0.00151    0.00628
 31 Au    0.00160    0.00199    0.01284
 32 Pd   -0.00429   -0.00376   -0.00480
 33 Pd   -0.00093    0.00355   -0.00109
 34 Pd    0.00492    0.00187    0.00141
 35 Au   -0.00833   -0.00620    0.02228
 36 Pd    0.00201    0.00105   -0.01671
 37 Pd    0.01125    0.01406    0.01290
 38 Pd    0.00127    0.00577    0.00063
 39 Pd    0.00252   -0.00292    0.01398
 40 Pd   -0.00004   -0.00436   -0.00721

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.151    26.150   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    115.369   115.369   1.5% ||
Hamiltonian:                                16.120     0.107   0.0% |
 Atomic:                                     3.136     2.042   0.0% |
  XC Correction:                             1.093     1.093   0.0% |
 Calculate atomic Hamiltonians:              8.821     8.821   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 3.991     3.991   0.1% |
LCAO initialization:                        75.417     0.392   0.0% |
 LCAO eigensolver:                           6.576     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.424     0.424   0.0% |
  Potential matrix:                          5.991     5.991   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              67.029    67.029   0.9% |
 Set positions (LCAO WFS):                   1.420     0.315   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.790     0.790   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.452     0.452   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                                7522.557   672.054   8.6% |--|
 Davidson:                                5930.291  1134.572  14.6% |-----|
  Apply H:                                 591.886   576.330   7.4% |--|
   HMM T:                                   15.557    15.557   0.2% |
  Subspace diag:                          1025.926     0.048   0.0% |
   calc_h_matrix:                          764.064   165.585   2.1% ||
    Apply H:                               598.479   581.891   7.5% |--|
     HMM T:                                 16.588    16.588   0.2% |
   diagonalize:                             18.353    18.353   0.2% |
   rotate_psi:                             243.461   243.461   3.1% ||
  calc. matrices:                         2167.338   962.372  12.3% |----|
   Apply H:                               1204.965  1173.069  15.1% |-----|
    HMM T:                                  31.896    31.896   0.4% |
  diagonalize:                             590.035   590.035   7.6% |--|
  rotate_psi:                              420.533   420.533   5.4% |-|
 Density:                                  571.028     0.010   0.0% |
  Atomic density matrices:                   1.918     1.918   0.0% |
  Mix:                                     219.783   219.783   2.8% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          349.199   349.189   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              326.899     2.156   0.0% |
  Atomic:                                   68.239    45.924   0.6% |
   XC Correction:                           22.314    22.314   0.3% |
  Calculate atomic Hamiltonians:           172.490   172.490   2.2% ||
  Communicate:                               0.184     0.184   0.0% |
  Poisson:                                   1.303     1.303   0.0% |
  XC 3D grid:                               82.528    82.528   1.1% |
 Orthonormalize:                            22.285     0.004   0.0% |
  calc_s_matrix:                             3.558     3.558   0.0% |
  inverse-cholesky:                          0.328     0.328   0.0% |
  projections:                              12.654    12.654   0.2% |
  rotate_psi_s:                              5.742     5.742   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.055    38.055   0.5% |
-------------------------------------------------------------------
Total:                                              7794.186 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:03:45 2023
