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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    91695
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.54 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        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:17:31  -152.894370
iter:   2 11:18:17  -143.709660  -1.26  -1.20
iter:   3 11:19:04  -138.378274  -1.65  -1.26
iter:   4 11:19:50  -187.785597  -0.68  -1.30
iter:   5 11:20:35  -128.445802  -0.94  -1.22
iter:   6 11:21:21  -123.317366  -1.73  -1.72
iter:   7 11:22:06  -120.948973  -2.36  -1.78
iter:   8 11:22:52  -119.056996  -1.86  -1.86
iter:   9 11:23:37  -118.148430  -2.58  -1.94
iter:  10 11:24:23  -117.999488  -2.64  -2.04
iter:  11 11:25:09  -117.997494c -2.96  -2.09
iter:  12 11:25:55  -117.905846c -3.16  -2.15
iter:  13 11:26:41  -117.746324c -3.13  -2.18
iter:  14 11:27:25  -117.826509c -3.00  -2.34
iter:  15 11:28:11  -117.649031c -3.44  -2.47
iter:  16 11:28:57  -117.612764c -3.68  -2.63
iter:  17 11:29:43  -117.594246c -3.99  -2.80
iter:  18 11:30:28  -117.588798c -4.04  -3.01
iter:  19 11:31:14  -117.589763c -4.47  -3.27
iter:  20 11:32:00  -117.588664c -5.35  -3.33
iter:  21 11:32:45  -117.587931c -5.54  -3.42
iter:  22 11:33:31  -117.587736c -5.24  -3.53
iter:  23 11:34:16  -117.587850c -5.65  -3.69
iter:  24 11:35:02  -117.587490c -6.05  -3.72
iter:  25 11:35:49  -117.587536c -5.97  -3.85
iter:  26 11:36:35  -117.587616c -6.49  -4.00
iter:  27 11:37:20  -117.587567c -6.38  -4.08c
iter:  28 11:38:05  -117.587510c -6.78  -3.99
iter:  29 11:38:50  -117.587528c -6.94  -4.27c
iter:  30 11:39:35  -117.587418c -7.00  -4.32c
iter:  31 11:40:21  -117.587412c -7.38  -4.42c
iter:  32 11:41:06  -117.587406c -7.52c -4.53c

Converged after 32 iterations.

Dipole moment: (-3.911433, -0.031227, 0.221513) |e|*Ang

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

Kinetic:       -189.186111
Potential:      +15.258594
External:        +0.000000
XC:             +60.564020
Entropy (-ST):   -2.316878
Local:           -3.065471
--------------------------
Free energy:   -118.745846
Extrapolated:  -117.587406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29357    1.44773
  0   307     -0.24913    1.25397
  0   308     -0.22221    1.12439
  0   309     -0.20384    1.03318

  1   306     -0.21231    1.07539
  1   307     -0.19172    0.97259
  1   308     -0.17288    0.87901
  1   309     -0.14903    0.76369


Fermi level: -0.19720

No gap

Forces in eV/Ang:
  0 Pd    0.07820    0.07152    0.19963
  1 Pd   -0.19516   -0.05991    0.01660
  2 Pd    0.01341   -0.13251   -0.16577
  3 Pd   -0.12153   -0.22725   -0.17316
  4 Pd   -0.15004   -0.15331   -0.04022
  5 Au   -0.16648    0.01125    0.17913
  6 Pd   -0.12841   -0.03769    0.15749
  7 Pd   -0.13006    0.15958    0.15339
  8 Pd   -0.01973    0.18716   -0.14513
  9 Pd    0.01100    0.03932    0.09651
 10 Pd    0.22283   -0.08085    0.07326
 11 Pd   -0.07534    0.07747    0.17213
 12 Pd    0.27749    0.13146    0.06123
 13 Pd   -0.29342    0.22311   -0.10906
 14 Pd    0.01014    0.15578    0.13875
 15 Pd   -0.11697   -0.03732   -0.15168
 16 Pd   -0.00268    0.02972   -0.23269
 17 Pd   -0.12873   -0.19049   -0.01481
 18 Pd   -0.01251   -0.19562    0.11918
 19 Au   -0.16607    0.08431    0.75869
 20 Pd   -0.00564   -0.06065   -1.04348
 21 Pd   -0.07489   -0.05815    0.06808
 22 Pd    0.18927   -0.18822   -0.08593
 23 Au   -0.01272   -0.39384   -0.10686
 24 Pd    0.12707    0.05226    0.05099
 25 Pd    0.13784   -0.14328   -0.00535
 26 Pd    0.11195   -0.11688    0.30169
 27 Pd    0.14523   -0.03944    0.19869
 28 Pd    0.12236    0.29743   -0.07910
 29 Pd    0.02367    0.31611   -0.01594
 30 Pd   -0.00586    0.02365   -0.23036
 31 Au   -0.31365    0.05528   -0.67072
 32 Au    0.11622    0.30238   -0.50035
 33 Pd   -0.27983    0.28503    0.15231
 34 Au    0.39346   -0.05350    0.25456
 35 Pd   -0.00576    0.15096    0.15828
 36 Pd    0.12235    0.11540    0.00716
 37 Au    0.00124    0.03266   -0.28388
 38 Pd    0.12670   -0.31704    0.05127
 39 Pd    0.00921   -0.32546    0.24418
 40 Au    0.17630    0.00712    0.45053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996029    0.007152   10.019963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974141    1.999456   10.001660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989550    1.992197   11.988871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981504   -0.022725   11.988131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973206   -0.015331   14.006873    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977009    2.006572   14.028808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975368    2.001679   16.032092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980651    0.015958   16.031682    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986236    0.018716   18.007277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994757    2.009379   18.031442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010492    4.002810   10.007326    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986123    6.024090   10.017213    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015958    6.029488   12.011571    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964315    4.033206   11.994542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989223    4.026473   14.024770    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981960    6.012611   13.995727    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987942    6.019315   15.993074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980785    3.991846   16.014861    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986958    3.991333   18.033709    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.977050    6.024774   18.097659    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993093    4.004830   19.922890    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991615   -0.005815   10.006808    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001689    1.986625    9.991407    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997833    1.966064   11.994761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995469    0.005226   12.010547    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012889   -0.014328   14.010360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.993957    1.993759   14.041064    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013628    2.001504   16.036212    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994998    0.029743   16.008433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001472    0.031611   18.020197    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982176    2.007813   17.998755    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.967740    4.016423    9.932928    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994383    6.046581    9.949965    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971122    6.044846   12.020678    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.022108    4.005545   12.030903    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998529    4.025992   14.026723    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994997    6.027883   14.011612    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999229    6.019609   15.987955    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995432    3.979192   16.021469    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000026    3.978350   18.046209    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.000392    6.017054   18.066844    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:42:17  -123.792510  -1.45
iter:   2 11:43:06  -162.396865  -1.22  -1.83
iter:   3 11:43:54  -122.544001  -1.78  -1.41
iter:   4 11:44:43  -118.388457  -2.16  -1.95
iter:   5 11:45:30  -118.085386  -2.89  -2.35
iter:   6 11:46:19  -118.000433  -2.93  -2.49
iter:   7 11:47:08  -117.987534c -3.46  -2.55
iter:   8 11:47:55  -117.890915c -3.72  -2.59
iter:   9 11:48:44  -117.886605c -4.03  -2.89
iter:  10 11:49:31  -117.882080c -4.59  -3.00
iter:  11 11:50:19  -117.880518c -4.54  -3.08
iter:  12 11:51:08  -117.878732c -4.73  -3.18
iter:  13 11:51:56  -117.878685c -5.08  -3.29
iter:  14 11:52:44  -117.882279c -5.28  -3.44
iter:  15 11:53:32  -117.878873c -5.12  -3.29
iter:  16 11:54:21  -117.877901c -5.43  -3.60
iter:  17 11:55:09  -117.877947c -5.76  -3.83
iter:  18 11:55:58  -117.877668c -6.09  -3.90
iter:  19 11:56:46  -117.877747c -6.26  -3.99
iter:  20 11:57:34  -117.877540c -6.51  -4.07c
iter:  21 11:58:22  -117.877744c -6.82  -4.19c
iter:  22 11:59:11  -117.877526c -6.86  -4.05c
iter:  23 11:59:59  -117.877570c -6.96  -4.26c
iter:  24 12:00:47  -117.877591c -6.97  -4.38c
iter:  25 12:01:35  -117.877637c -7.29  -4.54c
iter:  26 12:02:23  -117.877607c -7.34  -4.65c
iter:  27 12:03:11  -117.877622c -7.73c -4.72c

Converged after 27 iterations.

Dipole moment: (-2.728646, -2.308698, 0.215724) |e|*Ang

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

Kinetic:       -198.302235
Potential:      +23.129710
External:        +0.000000
XC:             +61.542724
Entropy (-ST):   -2.323573
Local:           -3.086035
--------------------------
Free energy:   -119.039408
Extrapolated:  -117.877622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30389    1.44756
  0   307     -0.26018    1.25720
  0   308     -0.23802    1.15115
  0   309     -0.21157    1.02006

  1   306     -0.21837    1.05397
  1   307     -0.20358    0.98010
  1   308     -0.17919    0.85910
  1   309     -0.15918    0.76273


Fermi level: -0.20756

No gap

Forces in eV/Ang:
  0 Pd    0.03886    0.01848    0.02046
  1 Pd   -0.07275   -0.02881    0.00131
  2 Pd    0.06133   -0.06353    0.06423
  3 Pd   -0.05573    0.06425    0.05906
  4 Pd    0.02683    0.00440   -0.01063
  5 Au    0.00929   -0.05583   -0.07266
  6 Pd    0.03993   -0.00721    0.04075
  7 Pd   -0.01187   -0.04045    0.12268
  8 Pd   -0.02982    0.07104   -0.04495
  9 Pd   -0.00953   -0.11891   -0.00493
 10 Pd    0.04063    0.01174   -0.00399
 11 Pd   -0.04126    0.04920   -0.02523
 12 Pd   -0.08811    0.04422   -0.05880
 13 Pd    0.06801   -0.09347   -0.01269
 14 Pd    0.03337   -0.00011    0.09672
 15 Pd   -0.03429    0.02970    0.06974
 16 Pd    0.03366    0.00481    0.10179
 17 Pd   -0.01484    0.06937    0.16438
 18 Pd   -0.12139   -0.05906   -0.02703
 19 Au   -0.00596    0.26151    0.11210
 20 Pd   -0.01386   -0.15433   -0.41708
 21 Pd   -0.02953   -0.07031   -0.03995
 22 Pd    0.03678   -0.00850   -0.03129
 23 Au   -0.02325    0.16730   -0.01596
 24 Pd    0.06871   -0.06131   -0.01233
 25 Pd   -0.03878    0.04615    0.03941
 26 Pd    0.00077    0.00786    0.00195
 27 Pd   -0.05243   -0.01006   -0.02415
 28 Pd    0.01039   -0.08182    0.07755
 29 Pd    0.03050    0.05013   -0.04581
 30 Pd    0.01439    0.00255    0.01411
 31 Au    0.00257    0.02907   -0.12622
 32 Au    0.01491    0.00476   -0.12215
 33 Pd    0.10898   -0.09725   -0.07699
 34 Au   -0.15123    0.05432   -0.14907
 35 Pd    0.00351   -0.08946   -0.10374
 36 Pd    0.03706    0.00851   -0.02123
 37 Au   -0.03703   -0.00367    0.28014
 38 Pd    0.01663    0.06541    0.11798
 39 Pd    0.12719   -0.02757   -0.03707
 40 Au    0.01649    0.00720    0.09274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001395    0.010248   10.025303    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963323    1.995447   10.002063    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996271    1.983351   11.993055    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973660   -0.019515   11.991649    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973670   -0.017298   14.005107    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975351    2.000827   14.023941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977566    2.000315   16.038916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977327    0.014200   16.047135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982758    0.029226   18.000203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993921    1.997385   18.032451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018341    4.002772   10.008066    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980548    6.030542   10.017269    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011013    6.036269   12.006303    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966874    4.026830   11.991463    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992926    4.028935   14.037237    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976464    6.015170   14.000720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991471    6.020297   16.000181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977166    3.996183   16.032070    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973878    3.981959   18.032732    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.973781    6.053863   18.121601    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991533    3.987491   19.862063    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987293   -0.014200   10.003650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.008597    1.982735    9.986722    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995163    1.977564   11.991371    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.004778   -0.000451   12.010048    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010962   -0.011706   14.014457    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995815    1.992738   14.046061    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010370    1.999810   16.036804    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998044    0.025784   16.015406    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005084    0.041950   18.015083    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983609    2.008459   17.996595    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.963033    4.020385    9.908885    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.997811    6.051887    9.929059    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978244    6.039051   12.014926    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.012306    4.010460   12.019126    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998810    4.018896   14.018228    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000873    6.030619   14.009472    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.995318    6.019738   16.013175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999209    3.981099   16.034804    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013668    3.970257   18.046152    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.004941    6.017931   18.083838    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:04:24  -121.264984  -2.16
iter:   2 12:05:12  -154.608500  -1.36  -1.95
iter:   3 12:06:00  -121.714332  -1.94  -1.46
iter:   4 12:06:48  -118.331516  -2.42  -2.05
iter:   5 12:07:37  -117.994815  -3.10  -2.52
iter:   6 12:08:25  -118.012472  -3.88  -2.84
iter:   7 12:09:13  -117.952079c -4.10  -2.78
iter:   8 12:10:01  -117.950822c -4.51  -3.12
iter:   9 12:10:49  -117.946569c -4.54  -3.12
iter:  10 12:11:36  -117.943284c -4.88  -3.31
iter:  11 12:12:24  -117.942997c -5.35  -3.48
iter:  12 12:13:12  -117.942958c -5.45  -3.56
iter:  13 12:14:01  -117.942580c -5.52  -3.54
iter:  14 12:14:49  -117.942534c -5.87  -3.83
iter:  15 12:15:37  -117.942297c -6.04  -3.77
iter:  16 12:16:26  -117.942135c -6.26  -3.96
iter:  17 12:17:14  -117.942017c -6.22  -4.08c
iter:  18 12:18:02  -117.942051c -6.62  -4.32c
iter:  19 12:18:51  -117.941958c -7.12  -4.37c
iter:  20 12:19:39  -117.942020c -7.27  -4.37c
iter:  21 12:21:07  -117.942009c -7.18  -4.54c
iter:  22 12:22:24  -117.942013c -7.66c -4.70c

Converged after 22 iterations.

Dipole moment: (-2.431903, -2.655954, 0.205876) |e|*Ang

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

Kinetic:       -199.878088
Potential:      +24.353131
External:        +0.000000
XC:             +61.810280
Entropy (-ST):   -2.319185
Local:           -3.067743
--------------------------
Free energy:   -119.101605
Extrapolated:  -117.942013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31054    1.44798
  0   307     -0.26767    1.26156
  0   308     -0.24405    1.14859
  0   309     -0.21559    1.00738

  1   306     -0.22162    1.03755
  1   307     -0.20961    0.97752
  1   308     -0.18332    0.84727
  1   309     -0.16233    0.74673


Fermi level: -0.21411

No gap

Forces in eV/Ang:
  0 Pd    0.01061    0.00472   -0.04252
  1 Pd   -0.00803   -0.01801   -0.02090
  2 Pd   -0.05165    0.06313    0.06560
  3 Pd    0.07144    0.00420    0.04971
  4 Pd    0.01826    0.01331    0.05784
  5 Au    0.01202   -0.00459    0.04519
  6 Pd    0.03914   -0.00159   -0.04495
  7 Pd    0.01034   -0.01688    0.00457
  8 Pd   -0.06233    0.04250    0.03215
  9 Pd    0.00312   -0.13536   -0.05990
 10 Pd    0.00432    0.01303    0.01632
 11 Pd   -0.02127    0.02471   -0.00615
 12 Pd   -0.05120   -0.06747   -0.03061
 13 Pd    0.02815   -0.00528   -0.00412
 14 Pd   -0.01760   -0.01869   -0.00831
 15 Pd    0.05258    0.00039    0.04386
 16 Pd    0.00549    0.00492    0.11283
 17 Pd    0.03579    0.04658    0.11070
 18 Pd   -0.08468    0.00309   -0.03921
 19 Au   -0.01322    0.17993    0.03759
 20 Pd   -0.01437   -0.13151   -0.15121
 21 Pd   -0.02021   -0.01337    0.02033
 22 Pd    0.00949   -0.00353    0.00915
 23 Au    0.03781    0.02902   -0.07434
 24 Pd   -0.05608    0.00797   -0.02758
 25 Pd   -0.01635   -0.02256    0.01892
 26 Pd    0.00671    0.03141   -0.03079
 27 Pd   -0.04061    0.01972   -0.05966
 28 Pd   -0.01498   -0.08225    0.02046
 29 Pd    0.06023    0.03909    0.01679
 30 Pd   -0.00154   -0.02411    0.04343
 31 Au   -0.00348    0.01218   -0.08179
 32 Au    0.01726   -0.01312   -0.08444
 33 Pd    0.03970   -0.03627   -0.04501
 34 Au   -0.01370    0.00803   -0.10186
 35 Pd   -0.00247    0.02376    0.04383
 36 Pd   -0.04731   -0.03643    0.04806
 37 Au   -0.00081   -0.04558    0.09123
 38 Pd   -0.03127    0.07967    0.00814
 39 Pd    0.09782    0.00310   -0.06687
 40 Au    0.01549    0.02828    0.06740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006418    0.013174   10.023086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.954947    1.990092    9.999122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991537    1.987738   12.003871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979948   -0.019426   11.999568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975363   -0.017602   14.012980    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.974871    1.997408   14.030374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983596    1.999045   16.036643    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976112    0.012184   16.056834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971057    0.042806   18.000454    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994108    1.970580   18.024413    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.024944    4.004046   10.011687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973771    6.038308   10.017947    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003145    6.030181   11.999489    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969797    4.024988   11.988287    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992054    4.028656   14.043311    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980968    6.016127   14.008637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994032    6.021830   16.019233    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979830    4.003843   16.057762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954041    3.976035   18.027200    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.968541    6.097188   18.146333    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988456    3.957746   19.798767    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981296   -0.020942   10.005954    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015240    1.978512    9.985071    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999699    1.984039   11.977000    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.001676   -0.001471   12.005939    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008743   -0.015330   14.019385    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998831    1.996089   14.046485    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003748    2.001720   16.029563    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998320    0.013692   16.021286    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016557    0.056122   18.015084    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984011    2.005198   18.000218    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.957238    4.024755    9.877966    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.003294    6.055251    9.900855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985339    6.033193   12.006463    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.009070    4.013618   11.999731    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998503    4.020600   14.022480    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997435    6.027299   14.016068    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.993297    6.012926   16.037175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997316    3.991600   16.043070    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035818    3.963738   18.037887    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.011258    6.022881   18.106981    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:23:37  -121.793493  -2.06
iter:   2 12:24:27  -158.814483  -1.30  -1.92
iter:   3 12:25:17  -122.117750  -1.92  -1.44
iter:   4 12:26:05  -118.315988  -2.36  -2.04
iter:   5 12:26:54  -118.041956  -3.11  -2.55
iter:   6 12:27:44  -118.047251c -3.88  -2.83
iter:   7 12:28:33  -117.999458c -4.07  -2.83
iter:   8 12:29:25  -117.995320c -4.43  -3.06
iter:   9 12:30:14  -117.993867c -4.61  -3.08
iter:  10 12:30:58  -117.987778c -4.54  -3.17
iter:  11 12:31:40  -117.987357c -5.17  -3.44
iter:  12 12:32:28  -117.986779c -5.20  -3.51
iter:  13 12:33:10  -117.986551c -5.47  -3.52
iter:  14 12:33:55  -117.986152c -5.86  -3.80
iter:  15 12:34:45  -117.985854c -5.95  -3.69
iter:  16 12:35:35  -117.985708c -6.12  -3.82
iter:  17 12:36:24  -117.985562c -6.21  -3.93
iter:  18 12:37:13  -117.985649c -6.60  -4.22c
iter:  19 12:38:01  -117.985793c -6.93  -4.41c
iter:  20 12:38:48  -117.985672c -7.29  -4.44c
iter:  21 12:39:35  -117.985803c -7.32  -4.39c
iter:  22 12:40:20  -117.985793c -7.65c -4.60c

Converged after 22 iterations.

Dipole moment: (-2.109389, -2.843909, 0.192581) |e|*Ang

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

Kinetic:       -201.703203
Potential:      +25.768135
External:        +0.000000
XC:             +62.165639
Entropy (-ST):   -2.308272
Local:           -3.062228
--------------------------
Free energy:   -119.139929
Extrapolated:  -117.985793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31894    1.43865
  0   307     -0.27791    1.25932
  0   308     -0.25548    1.15204
  0   309     -0.22507    1.00120

  1   306     -0.22957    1.02370
  1   307     -0.21845    0.96810
  1   308     -0.19032    0.82912
  1   309     -0.16980    0.73157


Fermi level: -0.22483

No gap

Forces in eV/Ang:
  0 Pd   -0.00489    0.00119   -0.00503
  1 Pd    0.01820   -0.00157   -0.00143
  2 Pd   -0.01203    0.01849    0.02531
  3 Pd    0.01379   -0.00229    0.03952
  4 Pd   -0.01273   -0.04352    0.00382
  5 Au    0.05085    0.05949   -0.00248
  6 Pd   -0.04241    0.02257   -0.04246
  7 Pd    0.03465   -0.03542   -0.06412
  8 Pd   -0.06882    0.02898    0.07595
  9 Pd    0.00725   -0.08920   -0.08289
 10 Pd   -0.00562   -0.00432   -0.02834
 11 Pd    0.00089    0.00039   -0.00595
 12 Pd   -0.01091   -0.00100    0.04487
 13 Pd    0.04527    0.00567    0.02157
 14 Pd   -0.00309    0.02693   -0.01307
 15 Pd    0.01508   -0.03122    0.01326
 16 Pd    0.00193   -0.01221    0.04030
 17 Pd    0.00101    0.02568    0.05033
 18 Pd   -0.01606    0.02515   -0.03624
 19 Au    0.00317    0.01841    0.03133
 20 Pd   -0.00077   -0.04073    0.03629
 21 Pd   -0.00109    0.00144   -0.00484
 22 Pd    0.00259    0.00443   -0.01933
 23 Au   -0.00237    0.01969    0.00741
 24 Pd   -0.02558   -0.02012   -0.00134
 25 Pd    0.02127   -0.01861   -0.00207
 26 Pd   -0.04010    0.01717   -0.01680
 27 Pd    0.04487   -0.00151   -0.04658
 28 Pd   -0.03534   -0.00289   -0.02885
 29 Pd    0.06574    0.00258    0.04431
 30 Pd   -0.00224   -0.01871    0.00489
 31 Au   -0.00832    0.00523   -0.02038
 32 Au    0.00204   -0.00977   -0.03415
 33 Pd    0.01651   -0.03507   -0.02320
 34 Au   -0.03108    0.01928   -0.01427
 35 Pd   -0.00269    0.01696    0.01516
 36 Pd   -0.01985   -0.03032    0.01265
 37 Au   -0.00086    0.02323    0.01769
 38 Pd    0.00026    0.00228   -0.05327
 39 Pd    0.01937    0.01948   -0.01934
 40 Au   -0.01073    0.03979    0.05725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007614    0.014395   10.022807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.953915    1.988200    9.998369    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989820    1.989813   12.009697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981983   -0.019536   12.006444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974058   -0.023455   14.014918    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980721    2.003383   14.031067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979776    2.001374   16.031837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979630    0.007297   16.052957    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959536    0.050784   18.008960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994962    1.952296   18.012587    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.026829    4.003703   10.009115    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971675    6.040883   10.017531    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999769    6.029662   12.003016    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976067    4.024757   11.989803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991927    4.032383   14.044618    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983056    6.012725   14.012446    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995243    6.020793   16.028992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979980    4.009024   16.071617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.946174    3.976570   18.021498    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.967246    6.112416   18.159175    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987501    3.944111   19.781296    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979272   -0.023277   10.005548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.018008    1.977498    9.981674    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.000064    1.988863   11.974289    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999050   -0.004810   12.004870    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010809   -0.018261   14.020678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994837    1.998715   14.045377    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007638    2.001710   16.022469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994471    0.010527   16.019729    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027665    0.061058   18.019967    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983983    2.002266   18.001131    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.954081    4.026878    9.865212    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.005259    6.055694    9.887518    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989498    6.027160   12.001212    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.003736    4.017227   11.992599    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998130    4.022387   14.024440    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995037    6.023248   14.018827    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.992289    6.014377   16.047292    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997508    3.994080   16.039879    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044662    3.963464   18.033921    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.012010    6.029010   18.121574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:41:32  -118.455572  -2.72
iter:   2 12:42:19  -126.439197  -2.21  -2.39
iter:   3 12:43:05  -118.271599  -2.69  -1.79
iter:   4 12:43:52  -118.009134  -3.35  -2.55
iter:   5 12:44:40  -118.005391c -4.33  -3.21
iter:   6 12:45:23  -118.003701c -4.78  -3.28
iter:   7 12:46:10  -118.001360c -5.03  -3.34
iter:   8 12:46:51  -118.000082c -5.06  -3.53
iter:   9 12:47:36  -118.001723c -5.70  -3.70
iter:  10 12:48:23  -118.000079c -5.82  -3.57
iter:  11 12:49:12  -118.000000c -5.85  -3.86
iter:  12 12:50:06  -117.999916c -6.13  -4.00
iter:  13 12:51:04  -117.999898c -6.40  -4.06c
iter:  14 12:51:59  -117.999875c -6.74  -4.22c
iter:  15 12:52:59  -117.999673c -6.76  -4.33c
iter:  16 12:53:48  -117.999851c -6.56  -4.00c
iter:  17 12:54:34  -117.999780c -7.13  -4.37c
iter:  18 12:55:21  -117.999755c -7.42c -4.51c

Converged after 18 iterations.

Dipole moment: (-2.011184, -2.425519, 0.187461) |e|*Ang

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

Kinetic:       -203.222212
Potential:      +27.031290
External:        +0.000000
XC:             +62.405928
Entropy (-ST):   -2.301134
Local:           -3.064194
--------------------------
Free energy:   -119.150322
Extrapolated:  -117.999755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32030    1.42874
  0   307     -0.28019    1.25224
  0   308     -0.25961    1.15366
  0   309     -0.22813    0.99753

  1   306     -0.23258    1.01975
  1   307     -0.22166    0.96517
  1   308     -0.19205    0.81911
  1   309     -0.17241    0.72607


Fermi level: -0.22863

No gap

Forces in eV/Ang:
  0 Pd   -0.00490   -0.00434    0.02109
  1 Pd    0.01784    0.00094    0.01611
  2 Pd   -0.00769    0.01227    0.00982
  3 Pd    0.00728   -0.00654    0.01747
  4 Pd   -0.00413   -0.00282    0.00868
  5 Au    0.00003    0.02971    0.02030
  6 Pd   -0.01607   -0.01566   -0.04022
  7 Pd   -0.00700   -0.01073   -0.04248
  8 Pd   -0.02454    0.00782    0.02864
  9 Pd    0.00858   -0.01340   -0.05545
 10 Pd   -0.00211   -0.00206    0.00016
 11 Pd   -0.00502   -0.00319    0.01192
 12 Pd    0.01002   -0.00938    0.01280
 13 Pd   -0.00060    0.02008   -0.00364
 14 Pd    0.00277    0.01086   -0.01921
 15 Pd    0.01487   -0.02550    0.00191
 16 Pd   -0.01427    0.01637    0.02160
 17 Pd    0.00507   -0.00491    0.01181
 18 Pd    0.01334    0.01518   -0.00592
 19 Au    0.00128   -0.01571    0.02368
 20 Pd    0.00119   -0.02667    0.02926
 21 Pd    0.00206    0.01238    0.00820
 22 Pd   -0.00492    0.00540    0.00015
 23 Au    0.00851   -0.01629   -0.00089
 24 Pd   -0.01769   -0.00317   -0.00317
 25 Pd    0.01125   -0.01973   -0.03143
 26 Pd   -0.01281    0.00273   -0.03326
 27 Pd    0.02877   -0.00209   -0.00280
 28 Pd    0.00546    0.00390   -0.02467
 29 Pd    0.02995   -0.00756    0.03720
 30 Pd   -0.00475    0.01179   -0.00913
 31 Au   -0.00680   -0.00416   -0.00194
 32 Au    0.00734   -0.00551   -0.00532
 33 Pd   -0.00996    0.00275   -0.00740
 34 Au    0.00781   -0.00080   -0.00124
 35 Pd    0.00147    0.03317    0.02567
 36 Pd   -0.01357   -0.01454    0.01012
 37 Au    0.01198    0.01345   -0.00266
 38 Pd   -0.00792    0.00744   -0.02423
 39 Pd   -0.01275    0.00450    0.00015
 40 Au   -0.01344    0.01891    0.02393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007572    0.014245   10.025781    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.955406    1.987654   10.000384    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988967    1.991326   12.012822    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982893   -0.019882   12.010761    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973463   -0.025028   14.016412    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982010    2.008113   14.033323    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977181    1.999681   16.025800    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979300    0.004482   16.047578    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.953536    0.054187   18.014167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996210    1.945551   18.002609    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027339    4.003455   10.008582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970168    6.041460   10.018839    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999627    6.028684   12.004931    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977884    4.026586   11.989497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992571    4.034632   14.043203    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.985185    6.008852   14.014130    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993884    6.022829   16.034872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980557    4.010067   16.077633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945187    3.978160   18.019268    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.967066    6.115944   18.166174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987330    3.936214   19.777588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.978840   -0.022753   10.006221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.018288    1.977909    9.980695    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.001088    1.989159   11.973412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996743   -0.006480   12.004104    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012411   -0.021133   14.017087    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.992308    1.999697   14.040719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011842    2.001338   16.020397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994509    0.009653   16.016791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.034314    0.061585   18.025575    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983469    2.003256   18.000208    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.952488    4.027037    9.861019    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.006815    6.055124    9.882810    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989997    6.025411   11.998423    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.002346    4.018361   11.989581    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998280    4.026436   14.027396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993047    6.020527   14.020591    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.993353    6.016439   16.051593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996638    3.996184   16.037040    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045990    3.963718   18.032782    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.010540    6.032908   18.128765    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:56:33  -118.058728  -3.27
iter:   2 12:57:20  -119.388433  -3.12  -2.82
iter:   3 12:58:08  -118.007103  -3.44  -2.14
iter:   4 12:58:52  -118.006516  -4.52  -3.49
iter:   5 12:59:34  -118.006033c -5.31  -3.46
iter:   6 13:00:22  -118.005315c -5.51  -3.64
iter:   7 13:01:11  -118.004734c -5.52  -3.79
iter:   8 13:01:57  -118.004857c -6.02  -3.95
iter:   9 13:02:45  -118.004783c -6.24  -4.04c
iter:  10 13:03:33  -118.004905c -6.29  -4.22c
iter:  11 13:04:18  -118.004764c -6.78  -4.34c
iter:  12 13:05:05  -118.004745c -7.04  -4.50c
iter:  13 13:05:49  -118.004761c -7.32  -4.55c
iter:  14 13:06:36  -118.004642c -7.24  -4.58c
iter:  15 13:07:23  -118.004689c -7.61c -4.80c

Converged after 15 iterations.

Dipole moment: (-1.961486, -2.146556, 0.186108) |e|*Ang

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

Kinetic:       -203.802776
Potential:      +27.535310
External:        +0.000000
XC:             +62.482698
Entropy (-ST):   -2.298297
Local:           -3.070773
--------------------------
Free energy:   -119.153838
Extrapolated:  -118.004689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32018    1.42356
  0   307     -0.28026    1.24717
  0   308     -0.26138    1.15672
  0   309     -0.22915    0.99689

  1   306     -0.23291    1.01568
  1   307     -0.22290    0.96562
  1   308     -0.19267    0.81657
  1   309     -0.17318    0.72434


Fermi level: -0.22978

No gap

Forces in eV/Ang:
  0 Pd   -0.00228    0.00005    0.02582
  1 Pd    0.00593   -0.00102    0.01671
  2 Pd   -0.00013    0.00275   -0.00079
  3 Pd   -0.00225   -0.00298    0.01018
  4 Pd   -0.00241   -0.00646   -0.01246
  5 Au    0.00519    0.00893    0.00612
  6 Pd   -0.01540   -0.00241   -0.01511
  7 Pd    0.00136   -0.00979   -0.01085
  8 Pd   -0.00195    0.00465    0.00731
  9 Pd    0.00321    0.00512   -0.03151
 10 Pd    0.00160   -0.00458    0.00281
 11 Pd   -0.00271    0.00180    0.00770
 12 Pd    0.00375   -0.00078    0.00802
 13 Pd   -0.00254    0.00649   -0.00456
 14 Pd   -0.00255    0.00969   -0.00315
 15 Pd    0.00287   -0.00836    0.00551
 16 Pd   -0.00973    0.00586    0.00677
 17 Pd   -0.00095    0.00218   -0.00235
 18 Pd    0.00688    0.00613   -0.00557
 19 Au    0.00035   -0.01417    0.00877
 20 Pd    0.00087   -0.02753    0.01160
 21 Pd    0.00177    0.00329    0.00354
 22 Pd   -0.00024    0.00224    0.00161
 23 Au   -0.00439   -0.00472    0.00524
 24 Pd    0.00313   -0.00839   -0.00610
 25 Pd   -0.00170   -0.01128   -0.01361
 26 Pd   -0.00226    0.00217   -0.01975
 27 Pd    0.01448   -0.01499   -0.00527
 28 Pd    0.00103    0.00573   -0.01438
 29 Pd    0.00597   -0.00494    0.01717
 30 Pd    0.00444    0.02023   -0.01015
 31 Au   -0.00367   -0.00305    0.00193
 32 Au    0.00366   -0.00107    0.00502
 33 Pd   -0.00752    0.00440   -0.01113
 34 Au    0.01116    0.00035    0.00091
 35 Pd   -0.00065    0.01459    0.00911
 36 Pd    0.00293   -0.00036   -0.00316
 37 Au    0.00141    0.01670    0.00014
 38 Pd    0.00595    0.00613   -0.00133
 39 Pd   -0.01159    0.00500    0.00658
 40 Au   -0.00683   -0.00193    0.01259

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.472    19.472   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.086    97.086   1.4% ||
Hamiltonian:                                12.791     0.088   0.0% |
 Atomic:                                     1.721     0.841   0.0% |
  XC Correction:                             0.880     0.880   0.0% |
 Calculate atomic Hamiltonians:              7.250     7.250   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.676     3.676   0.1% |
LCAO initialization:                        77.098     0.376   0.0% |
 LCAO eigensolver:                           6.636     0.003   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.451     0.451   0.0% |
  Potential matrix:                          6.031     6.031   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                              68.810    68.810   1.0% |
 Set positions (LCAO WFS):                   1.277     0.292   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.686     0.686   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.472     0.472   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                6497.796   131.255   1.9% ||
 Davidson:                                5558.821  1038.515  15.4% |-----|
  Apply H:                                 555.738   542.597   8.1% |--|
   HMM T:                                   13.141    13.141   0.2% |
  Subspace diag:                           975.212     0.039   0.0% |
   calc_h_matrix:                          701.345   139.290   2.1% ||
    Apply H:                               562.055   548.520   8.1% |--|
     HMM T:                                 13.535    13.535   0.2% |
   diagonalize:                             46.531    46.531   0.7% |
   rotate_psi:                             227.297   227.297   3.4% ||
  calc. matrices:                         1948.227   850.988  12.6% |----|
   Apply H:                               1097.239  1071.300  15.9% |-----|
    HMM T:                                  25.939    25.939   0.4% |
  diagonalize:                             617.134   617.134   9.2% |---|
  rotate_psi:                              423.996   423.996   6.3% |--|
 Density:                                  506.155     0.008   0.0% |
  Atomic density matrices:                   2.567     2.567   0.0% |
  Mix:                                     192.658   192.658   2.9% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          310.808   310.800   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              281.818     1.806   0.0% |
  Atomic:                                   42.181    23.260   0.3% |
   XC Correction:                           18.921    18.921   0.3% |
  Calculate atomic Hamiltonians:           159.705   159.705   2.4% ||
  Communicate:                               0.137     0.137   0.0% |
  Poisson:                                   1.091     1.091   0.0% |
  XC 3D grid:                               76.900    76.900   1.1% |
 Orthonormalize:                            19.748     0.003   0.0% |
  calc_s_matrix:                             2.994     2.994   0.0% |
  inverse-cholesky:                          0.357     0.357   0.0% |
  projections:                              11.113    11.113   0.2% |
  rotate_psi_s:                              5.280     5.280   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.163    33.163   0.5% |
-------------------------------------------------------------------
Total:                                              6737.929 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:07:38 2023
