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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 09:56:38 2023
Arch:   x86_64
Pid:    75096
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.53 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Au   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    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 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    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 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:58:48  -152.705445
iter:   2 09:59:32  -143.191288  -1.27  -1.20
iter:   3 10:00:17  -151.848780  -1.46  -1.27
iter:   4 10:01:01  -141.435551  -1.32  -1.24
iter:   5 10:01:47  -131.041695  -0.63  -1.31
iter:   6 10:02:32  -124.066086  -1.62  -1.65
iter:   7 10:03:18  -119.571401  -1.92  -1.77
iter:   8 10:04:02  -118.555879  -2.11  -1.84
iter:   9 10:04:47  -122.675425  -2.15  -1.97
iter:  10 10:05:31  -118.042087  -2.50  -1.83
iter:  11 10:06:15  -118.018326  -2.99  -2.13
iter:  12 10:07:00  -117.773996c -3.00  -2.17
iter:  13 10:07:44  -117.653765  -2.90  -2.28
iter:  14 10:08:29  -117.601045c -3.27  -2.44
iter:  15 10:09:13  -117.622941c -3.61  -2.59
iter:  16 10:09:58  -117.561870c -3.72  -2.58
iter:  17 10:10:45  -117.538930c -3.97  -2.72
iter:  18 10:11:29  -117.532627c -4.25  -2.87
iter:  19 10:12:14  -117.534566c -4.29  -2.94
iter:  20 10:12:58  -117.531310c -4.78  -3.01
iter:  21 10:13:41  -117.530858c -5.08  -3.07
iter:  22 10:14:28  -117.530624c -4.85  -3.16
iter:  23 10:15:21  -117.533081c -4.93  -3.35
iter:  24 10:16:13  -117.530482c -5.49  -3.30
iter:  25 10:17:03  -117.529236c -5.75  -3.50
iter:  26 10:17:56  -117.528739c -5.85  -3.73
iter:  27 10:18:48  -117.528635c -5.85  -3.87
iter:  28 10:19:40  -117.528591c -6.39  -4.00c
iter:  29 10:20:31  -117.528694c -6.68  -4.12c
iter:  30 10:21:24  -117.528673c -6.76  -4.24c
iter:  31 10:22:16  -117.528905c -7.14  -4.28c
iter:  32 10:23:06  -117.528825c -7.28  -4.27c
iter:  33 10:23:58  -117.528843c -7.70c -4.53c

Converged after 33 iterations.

Dipole moment: (-5.337313, -0.057611, 0.090454) |e|*Ang

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

Kinetic:       -190.939649
Potential:      +20.674524
External:        +0.000000
XC:             +56.671480
Entropy (-ST):   -2.192272
Local:           -2.839063
--------------------------
Free energy:   -118.624979
Extrapolated:  -117.528843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35839    1.48980
  0   304     -0.31671    1.31617
  0   305     -0.30207    1.24885
  0   306     -0.27538    1.12018

  1   303     -0.28356    1.16026
  1   304     -0.25766    1.03216
  1   305     -0.24515    0.96963
  1   306     -0.23705    0.92924


Fermi level: -0.25123

No gap

Forces in eV/Ang:
  0 Pd   -0.05367    0.00133    0.02979
  1 Au    0.00209   -0.00291   -0.29990
  2 Pd    0.21130    0.00129   -0.06304
  3 Pd    0.00651    0.00356    0.17366
  4 Pd    0.14341   -0.12972    0.01517
  5 Pd   -0.14748   -0.01284   -0.11408
  6 Pd   -0.05095   -0.06042    0.03372
  7 Au    0.00473    0.00211    0.19435
  8 Pd   -0.14829   -0.00027   -0.13097
  9 Pd    0.10591   -0.10861    0.14099
 10 Pd   -0.07767   -0.00016    0.01695
 11 Au    0.00278    0.00316   -0.28162
 12 Pd    0.06834   -0.00108    0.07300
 13 Pd   -0.10402    0.00177    0.03283
 14 Pd    0.30347    0.14122    0.14481
 15 Pd   -0.13559    0.00226   -0.10974
 16 Pd   -0.17911    0.04785   -0.10501
 17 Pd    0.03921   -0.00385   -0.04989
 18 Au   -0.30324    0.00021    0.39905
 19 Pd    0.11113    0.12379    0.11998
 20 Au    0.11330   -0.00785   -0.46877
 21 Pd    0.04839    0.00000    0.01227
 22 Pd    0.00396    0.00457   -0.04807
 23 Pd   -0.20744   -0.12453   -0.20044
 24 Au   -0.00548   -0.15984   -0.30253
 25 Pd   -0.14597   -0.14126    0.03809
 26 Au    0.18325   -0.18227    0.33789
 27 Pd    0.05507   -0.03852    0.29712
 28 Pd   -0.00082   -0.10659    0.23625
 29 Pd    0.14047   -0.00136   -0.10674
 30 Pd   -0.11168   -0.13215   -0.16964
 31 Pd    0.06735   -0.00102   -0.01809
 32 Pd    0.00428    0.00011   -0.01195
 33 Pd   -0.06587    0.12731   -0.05835
 34 Au    0.16244    0.16257   -0.46853
 35 Au   -0.34771    0.17658    0.20464
 36 Pd    0.14002    0.13858    0.26420
 37 Pd    0.17391    0.03716    0.16279
 38 Pd   -0.01186    0.10718    0.35462
 39 Pd    0.12357    0.00355   -0.02020
 40 Pd   -0.10613    0.12908   -0.19603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982843    0.000133   10.002979    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993867    2.005156    9.970010    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009340    2.005577   11.999144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994308    0.000356   12.022814    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002551   -0.012972   14.012413    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978910    2.004164   13.999488    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983114    1.999406   16.019715    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994131    0.000211   16.035779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973381   -0.000027   18.008694    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004249    1.994587   18.035890    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980442    4.010879   10.001695    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993935    6.016660    9.971838    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995044    6.016236   12.012747    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983255    4.011073   12.008731    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018557    4.025018   14.025376    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980099    6.016569   13.999921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970299    6.021129   16.005843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997579    4.010510   16.011355    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.957886    4.010917   18.061696    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004770    6.028722   18.033789    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004987    4.010111   19.980362    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003944    0.000000   10.001227    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983158    2.005905    9.995193    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978362    1.992995   11.985404    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982214   -0.015984   11.975195    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984508   -0.014126   14.014705    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.001087    1.987221   14.044685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004613    2.001596   16.046055    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982680   -0.010659   16.039969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013153   -0.000136   18.011118    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971594    1.992233   18.004828    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005841    4.010794    9.998191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983190    6.016354    9.998805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992519    6.029075   11.999612    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999006    4.027152   11.958595    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.964334    4.028554   14.031360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996764    6.030202   14.037315    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016496    6.020060   16.032623    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981576    4.021614   16.051806    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011462    4.011251   18.019771    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972149    6.029251   18.002188    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:25:24  -124.998971  -1.67
iter:   2 10:26:22  -171.658886  -1.09  -1.79
iter:   3 10:27:20  -122.950037  -1.68  -1.36
iter:   4 10:28:18  -118.242299  -2.18  -1.95
iter:   5 10:29:16  -117.863784  -2.93  -2.43
iter:   6 10:30:14  -117.843707  -3.03  -2.60
iter:   7 10:31:10  -117.726746c -3.61  -2.55
iter:   8 10:32:07  -117.685713c -4.21  -2.73
iter:   9 10:33:04  -117.671723c -3.85  -2.93
iter:  10 10:34:01  -117.670612c -4.51  -3.12
iter:  11 10:34:58  -117.667226c -4.88  -3.19
iter:  12 10:35:56  -117.667510c -4.81  -3.33
iter:  13 10:36:53  -117.667592c -5.34  -3.48
iter:  14 10:37:51  -117.668394c -5.40  -3.56
iter:  15 10:38:47  -117.666931c -5.44  -3.43
iter:  16 10:39:46  -117.666530c -5.58  -3.81
iter:  17 10:40:43  -117.666686c -5.82  -3.94
iter:  18 10:41:41  -117.666553c -6.42  -3.97
iter:  19 10:42:39  -117.666502c -6.20  -4.07c
iter:  20 10:43:37  -117.666621c -6.72  -4.29c
iter:  21 10:44:36  -117.666409c -6.56  -4.19c
iter:  22 10:45:36  -117.666445c -7.25  -4.40c
iter:  23 10:46:35  -117.666407c -7.30  -4.59c
iter:  24 10:47:34  -117.666429c -7.33  -4.69c
iter:  25 10:48:32  -117.666432c -7.61c -4.79c

Converged after 25 iterations.

Dipole moment: (-5.200923, 2.383140, 0.095416) |e|*Ang

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

Kinetic:       -192.996766
Potential:      +22.250649
External:        +0.000000
XC:             +57.030129
Entropy (-ST):   -2.199246
Local:           -2.850821
--------------------------
Free energy:   -118.766055
Extrapolated:  -117.666432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36211    1.49428
  0   304     -0.31742    1.30794
  0   305     -0.30237    1.23838
  0   306     -0.27546    1.10808

  1   303     -0.27390    1.10034
  1   304     -0.25974    1.02985
  1   305     -0.24631    0.96273
  1   306     -0.23506    0.90677


Fermi level: -0.25376

No gap

Forces in eV/Ang:
  0 Pd    0.03629   -0.00724   -0.00745
  1 Au   -0.01553   -0.00841   -0.23531
  2 Pd   -0.01652   -0.01693   -0.00042
  3 Pd   -0.01486   -0.01879   -0.05876
  4 Pd    0.02244   -0.02241   -0.01346
  5 Pd   -0.00641   -0.05450    0.05097
  6 Pd    0.06959    0.04365    0.11706
  7 Au    0.00597   -0.01903    0.05818
  8 Pd   -0.06892   -0.01306   -0.02719
  9 Pd    0.00963   -0.07673    0.05303
 10 Pd    0.05612    0.00856   -0.09027
 11 Au   -0.01294    0.00994   -0.15895
 12 Pd    0.06255    0.02334   -0.01839
 13 Pd    0.00535    0.01523   -0.12721
 14 Pd   -0.04384    0.00055    0.05532
 15 Pd   -0.02490    0.07579    0.05040
 16 Pd    0.04302   -0.04147    0.08843
 17 Pd   -0.09792    0.00744    0.20998
 18 Au   -0.13748    0.01367    0.17920
 19 Pd    0.01301    0.07698    0.00576
 20 Au    0.10893   -0.00161   -0.24921
 21 Pd   -0.03556   -0.00925   -0.06833
 22 Pd    0.01098   -0.02363   -0.05508
 23 Pd    0.04821    0.04206    0.05279
 24 Au    0.01785    0.06360    0.06484
 25 Pd   -0.00651   -0.00766    0.04510
 26 Au   -0.06341    0.09289   -0.09338
 27 Pd   -0.01944   -0.00172    0.02248
 28 Pd   -0.00939   -0.01489    0.02259
 29 Pd    0.06186   -0.01354    0.04338
 30 Pd   -0.04539   -0.09602   -0.02222
 31 Pd   -0.02871    0.00897   -0.02512
 32 Pd    0.01049    0.03006   -0.14777
 33 Pd   -0.03676   -0.02874   -0.00143
 34 Au   -0.07650   -0.07865    0.23723
 35 Au    0.18357   -0.05257   -0.07319
 36 Pd   -0.01191   -0.03803    0.00275
 37 Pd   -0.02674    0.03250    0.05350
 38 Pd    0.00348   -0.01230    0.05471
 39 Pd    0.08283    0.01716   -0.00482
 40 Pd   -0.04272    0.09368    0.01525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985351   -0.000584   10.002898    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992311    2.004221    9.938783    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012513    2.003859   11.997645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992924   -0.001503   12.020756    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008180   -0.018283   14.011373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974842    1.998239   14.002117    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989125    2.002518   16.032583    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994856   -0.001706   16.046275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962840   -0.001383   18.002862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007690    1.984154   18.044622    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984444    4.011760    9.992763    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992663    6.017759    9.948919    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003082    6.018621   12.012534    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981406    4.012687   11.996351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.021037    4.028335   14.034434    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974396    6.024449   14.002592    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970606    6.017951   16.012550    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988372    4.011190   16.031889    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.936685    4.012334   18.089417    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008680    6.039531   18.037155    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.018853    4.009763   19.943801    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001389   -0.000955    9.994453    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984383    2.003570    9.988394    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978550    1.994463   11.986228    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983932   -0.013107   11.974905    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980466   -0.018179   14.020242    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.998770    1.992605   14.042844    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003877    2.000530   16.055238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981691   -0.014658   16.047757    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022785   -0.001566   18.013133    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964327    1.979265   17.998615    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004432    4.011697    9.995179    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984372    6.019462    9.983269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987201    6.029046   11.998117    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.994857    4.022784   11.972276    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.975263    4.027203   14.028527    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998767    6.029475   14.043700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.017751    6.024274   16.041907    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981661    4.022819   16.065645    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022870    4.013105   18.018806    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965286    6.041907   17.999236    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:49:56  -122.147734  -2.25
iter:   2 10:50:53  -159.418076  -1.27  -1.90
iter:   3 10:51:49  -121.679029  -1.87  -1.43
iter:   4 10:52:45  -118.020230  -2.37  -2.03
iter:   5 10:53:39  -117.775163  -3.16  -2.60
iter:   6 10:54:36  -117.753477c -3.74  -2.83
iter:   7 10:55:32  -117.725569c -4.13  -2.90
iter:   8 10:56:30  -117.719492c -4.46  -3.04
iter:   9 10:57:29  -117.715119c -4.64  -3.11
iter:  10 10:58:29  -117.711713c -4.82  -3.26
iter:  11 10:59:27  -117.711052c -5.41  -3.43
iter:  12 11:00:24  -117.712982c -4.99  -3.51
iter:  13 11:01:22  -117.709798c -5.64  -3.30
iter:  14 11:02:21  -117.709538c -6.06  -3.79
iter:  15 11:03:22  -117.709325c -6.04  -3.76
iter:  16 11:04:42  -117.709212c -6.23  -3.96
iter:  17 11:05:40  -117.709183c -6.41  -4.17c
iter:  18 11:06:38  -117.709222c -6.87  -4.28c
iter:  19 11:07:36  -117.709104c -7.17  -4.38c
iter:  20 11:08:35  -117.709218c -7.16  -4.28c
iter:  21 11:09:34  -117.709175c -7.13  -4.44c
iter:  22 11:10:33  -117.709174c -7.57c -4.61c

Converged after 22 iterations.

Dipole moment: (-5.169578, 3.249136, 0.094432) |e|*Ang

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

Kinetic:       -195.399591
Potential:      +24.153577
External:        +0.000000
XC:             +57.497298
Entropy (-ST):   -2.199240
Local:           -2.860837
--------------------------
Free energy:   -118.808794
Extrapolated:  -117.709174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36788    1.50059
  0   304     -0.32309    1.31504
  0   305     -0.30594    1.23587
  0   306     -0.28021    1.11126

  1   303     -0.27392    1.08011
  1   304     -0.26311    1.02624
  1   305     -0.25013    0.96135
  1   306     -0.23556    0.88895


Fermi level: -0.25786

No gap

Forces in eV/Ang:
  0 Pd    0.03058   -0.00481   -0.00933
  1 Au    0.00446   -0.01416   -0.11268
  2 Pd   -0.00218    0.01813   -0.02141
  3 Pd    0.02526    0.02111   -0.11257
  4 Pd   -0.05580    0.04618    0.03318
  5 Pd    0.03650    0.02862    0.05931
  6 Pd    0.00995    0.03607    0.04753
  7 Au   -0.00511    0.00457    0.00791
  8 Pd   -0.02175   -0.01273    0.03075
  9 Pd   -0.00983   -0.07447    0.01500
 10 Pd   -0.01124    0.00840   -0.01699
 11 Au   -0.00153    0.01447   -0.10012
 12 Pd   -0.01747   -0.02923   -0.06188
 13 Pd    0.02136   -0.01377   -0.05598
 14 Pd   -0.02464   -0.03138    0.01367
 15 Pd    0.06001   -0.04818    0.07152
 16 Pd    0.04603   -0.04226    0.09785
 17 Pd   -0.00932    0.00968    0.11014
 18 Au   -0.10867    0.01203    0.10118
 19 Pd   -0.01793    0.05668   -0.00430
 20 Au    0.09495    0.00669   -0.08047
 21 Pd   -0.02759    0.00047   -0.01951
 22 Pd    0.00806    0.00929   -0.00822
 23 Pd   -0.01865    0.00542   -0.00265
 24 Au   -0.01581    0.00804    0.05999
 25 Pd    0.03392    0.02359    0.01573
 26 Au    0.00390   -0.00317    0.00644
 27 Pd   -0.03922    0.02429   -0.06317
 28 Pd    0.01734    0.04830   -0.13138
 29 Pd    0.00068   -0.00196    0.08846
 30 Pd   -0.00922   -0.04388    0.03428
 31 Pd    0.00044    0.00465    0.00089
 32 Pd    0.01158   -0.01415   -0.02277
 33 Pd   -0.00345   -0.01519   -0.02470
 34 Au    0.01862    0.00905    0.04570
 35 Au   -0.02194   -0.01229    0.03589
 36 Pd   -0.01754   -0.01091   -0.03110
 37 Pd   -0.06759   -0.03812   -0.03634
 38 Pd    0.01840   -0.03256   -0.01911
 39 Pd    0.07903    0.01182   -0.02324
 40 Pd   -0.00544    0.03563    0.08076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990395   -0.001611   10.001838    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992212    2.001700    9.904120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016013    2.005632   11.993166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995941    0.000655   12.005451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004460   -0.015642   14.015788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976512    1.999308   14.010695    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992950    2.008573   16.046063    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994529   -0.001965   16.054627    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.952973   -0.003876   18.003019    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009096    1.967199   18.052557    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983959    4.013394    9.986134    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991850    6.020408    9.920320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005241    6.015584   12.004331    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982454    4.011519   11.982608    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.021959    4.026966   14.042377    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978766    6.021417   14.012990    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975447    6.010843   16.028754    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982947    4.012870   16.057213    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.907470    4.014757   18.121774    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009210    6.054280   18.039468    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.040478    4.010469   19.909343    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996697   -0.001354    9.988468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986183    2.003810    9.983372    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.973749    1.994628   11.984108    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982445   -0.012254   11.980138    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981793   -0.018289   14.025617    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000154    1.992837   14.046480    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998477    2.003081   16.053845    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983686   -0.010824   16.035243    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029100   -0.002562   18.025672    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.958252    1.965207   17.998679    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004525    4.012796    9.993638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986658    6.018954    9.972268    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983398    6.028213   11.993217    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997233    4.023682   11.980524    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.973748    4.026665   14.034478    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998728    6.029034   14.045188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010525    6.021264   16.042978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984217    4.019883   16.073468    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041116    4.015747   18.014783    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960010    6.054595   18.007283    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:12:01  -120.483885  -2.26
iter:   2 11:13:02  -145.473375  -1.49  -2.00
iter:   3 11:14:03  -120.200912  -2.06  -1.52
iter:   4 11:15:05  -117.905175  -2.57  -2.13
iter:   5 11:16:05  -117.775186  -3.37  -2.68
iter:   6 11:17:04  -117.781990c -3.96  -2.88
iter:   7 11:18:03  -117.746499c -4.38  -2.89
iter:   8 11:19:03  -117.744280c -4.48  -3.15
iter:   9 11:20:02  -117.740419c -4.76  -3.20
iter:  10 11:21:02  -117.738866c -5.26  -3.39
iter:  11 11:22:03  -117.738198c -5.42  -3.50
iter:  12 11:23:04  -117.738136c -5.46  -3.69
iter:  13 11:24:05  -117.739115c -5.77  -3.66
iter:  14 11:25:08  -117.738007c -6.10  -3.75
iter:  15 11:26:08  -117.737878c -6.03  -3.80
iter:  16 11:27:09  -117.737924c -6.53  -4.00c
iter:  17 11:28:11  -117.737858c -6.38  -4.13c
iter:  18 11:29:14  -117.737647c -6.49  -4.13c
iter:  19 11:30:16  -117.737572c -6.99  -4.43c
iter:  20 11:31:18  -117.737568c -7.33  -4.65c
iter:  21 11:32:20  -117.737610c -7.56c -4.74c

Converged after 21 iterations.

Dipole moment: (-5.170243, 3.047934, 0.091641) |e|*Ang

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

Kinetic:       -199.189724
Potential:      +27.290003
External:        +0.000000
XC:             +58.122514
Entropy (-ST):   -2.197206
Local:           -2.861800
--------------------------
Free energy:   -118.836213
Extrapolated:  -117.737610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37759    1.51154
  0   304     -0.33148    1.32234
  0   305     -0.31381    1.24108
  0   306     -0.28756    1.11419

  1   303     -0.27993    1.07635
  1   304     -0.26932    1.02345
  1   305     -0.25668    0.96029
  1   306     -0.24154    0.88507


Fermi level: -0.26463

No gap

Forces in eV/Ang:
  0 Pd   -0.01198    0.00268   -0.01401
  1 Au    0.00462    0.01365   -0.03194
  2 Pd    0.02059    0.01110   -0.01927
  3 Pd   -0.00143    0.00008   -0.01907
  4 Pd    0.03159    0.00239    0.00464
  5 Pd    0.00622    0.01893    0.01811
  6 Pd   -0.00131    0.02707    0.03573
  7 Au   -0.00900    0.01620   -0.04776
  8 Pd   -0.01150   -0.00292    0.05230
  9 Pd   -0.01706   -0.03991    0.00606
 10 Pd   -0.01771   -0.00363   -0.01367
 11 Au    0.00589   -0.01023   -0.04112
 12 Pd    0.01913   -0.00238   -0.01403
 13 Pd    0.01259   -0.00766   -0.01778
 14 Pd    0.01234   -0.01070   -0.01034
 15 Pd   -0.00474   -0.01492    0.00145
 16 Pd   -0.00502   -0.01631    0.04331
 17 Pd   -0.01020   -0.01376    0.08382
 18 Au   -0.03053   -0.00769    0.05400
 19 Pd   -0.02163    0.02670    0.02153
 20 Au    0.05945    0.00953    0.03870
 21 Pd    0.01945    0.00251   -0.01206
 22 Pd   -0.00010    0.00813    0.02423
 23 Pd   -0.01405    0.01218   -0.01859
 24 Au   -0.01275   -0.00771   -0.01574
 25 Pd   -0.01237    0.01733   -0.02285
 26 Au    0.00612    0.03208   -0.01831
 27 Pd   -0.02283   -0.00330   -0.02215
 28 Pd   -0.01108   -0.00879   -0.05424
 29 Pd   -0.01218    0.00064    0.04046
 30 Pd   -0.00767   -0.02515    0.04827
 31 Pd    0.01741   -0.00133   -0.00210
 32 Pd   -0.00155   -0.00552    0.02518
 33 Pd   -0.00615   -0.01212   -0.02375
 34 Au    0.00055    0.00404   -0.02023
 35 Au   -0.04292   -0.01350    0.00710
 36 Pd    0.00418   -0.02738   -0.01161
 37 Pd    0.00233   -0.00044   -0.00874
 38 Pd    0.02052    0.00138   -0.04285
 39 Pd    0.06445   -0.00094   -0.02256
 40 Pd   -0.01479    0.02871    0.04787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990659   -0.001695    9.999501    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992560    2.002673    9.881202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.021334    2.007515   11.988416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996483    0.001034   11.997643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009293   -0.015771   14.017768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976814    2.001259   14.016396    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995048    2.014977   16.058307    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993257   -0.000046   16.052931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.945619   -0.005390   18.009257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.008002    1.953467   18.058110    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981779    4.013575    9.980269    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992204    6.020009    9.899712    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010471    6.014684   11.999709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984018    4.010328   11.973165    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.025325    4.025948   14.045609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978079    6.019749   14.016878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975917    6.005617   16.041470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977993    4.011537   16.081664    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.888479    4.014709   18.146734    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007260    6.065463   18.044335    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.059283    4.012008   19.895356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997618   -0.001302    9.983454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987009    2.004642    9.983820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.969606    1.996424   11.980332    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980405   -0.012957   11.978738    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979274   -0.016934   14.025220    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.001535    1.998166   14.045526    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.993351    2.003140   16.052673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982536   -0.011879   16.025272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.031622   -0.003076   18.035852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953436    1.954044   18.004125    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007003    4.013136    9.992196    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987426    6.018575    9.969289    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980049    6.026489   11.987686    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997723    4.024150   11.981720    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.968176    4.024710   14.037470    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000070    6.025104   14.045889    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009158    6.021106   16.044256    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988048    4.019618   16.073368    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.059088    4.016851   18.009915    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954511    6.065755   18.015874    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:33:55  -118.274926  -2.54
iter:   2 11:34:59  -119.671205  -2.48  -2.32
iter:   3 11:36:02  -118.766784  -2.70  -2.10
iter:   4 11:37:03  -117.764126  -3.49  -2.24
iter:   5 11:38:04  -117.753826  -4.24  -3.13
iter:   6 11:39:07  -117.750156c -4.62  -3.19
iter:   7 11:40:09  -117.747768c -4.83  -3.33
iter:   8 11:41:11  -117.747455c -5.27  -3.47
iter:   9 11:42:12  -117.746811c -5.56  -3.59
iter:  10 11:43:10  -117.747978c -5.88  -3.63
iter:  11 11:44:08  -117.746938c -5.57  -3.62
iter:  12 11:45:07  -117.746979c -6.05  -3.90
iter:  13 11:46:06  -117.746942c -6.47  -3.99
iter:  14 11:47:04  -117.746757c -6.18  -4.09c
iter:  15 11:48:04  -117.746894c -6.45  -4.23c
iter:  16 11:49:04  -117.746606c -7.04  -4.18c
iter:  17 11:50:06  -117.746633c -7.24  -4.26c
iter:  18 11:51:06  -117.746619c -6.94  -4.43c
iter:  19 11:52:06  -117.746599c -7.44c -4.63c

Converged after 19 iterations.

Dipole moment: (-5.185363, 3.061284, 0.088915) |e|*Ang

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

Kinetic:       -202.116031
Potential:      +29.693881
External:        +0.000000
XC:             +58.649356
Entropy (-ST):   -2.194921
Local:           -2.876344
--------------------------
Free energy:   -118.844059
Extrapolated:  -117.746599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38488    1.51880
  0   304     -0.33843    1.32967
  0   305     -0.31954    1.24305
  0   306     -0.29309    1.11525

  1   303     -0.28613    1.08080
  1   304     -0.27438    1.02220
  1   305     -0.26147    0.95770
  1   306     -0.24767    0.88912


Fermi level: -0.26994

No gap

Forces in eV/Ang:
  0 Pd   -0.01270    0.00478   -0.00376
  1 Au    0.00580    0.01060    0.02683
  2 Pd    0.01280   -0.00529   -0.00494
  3 Pd   -0.00061   -0.00010   -0.00145
  4 Pd   -0.00625    0.00636   -0.01670
  5 Pd   -0.01516    0.02235   -0.01969
  6 Pd   -0.03662   -0.00977    0.00000
  7 Au   -0.01379   -0.01108   -0.01406
  8 Pd    0.00734    0.00508    0.02135
  9 Pd   -0.01107    0.01107    0.01691
 10 Pd   -0.00935   -0.00279    0.00173
 11 Au    0.00534   -0.01088    0.01112
 12 Pd    0.00903    0.00306   -0.00070
 13 Pd    0.00078    0.00182    0.00588
 14 Pd    0.02943    0.00199   -0.02208
 15 Pd   -0.00667   -0.02278   -0.01344
 16 Pd   -0.01510    0.00948    0.00262
 17 Pd    0.00817    0.00296    0.01937
 18 Au    0.01998   -0.00828    0.02627
 19 Pd   -0.01357   -0.00588    0.01565
 20 Au    0.03152    0.00167    0.04699
 21 Pd    0.01373    0.00569    0.00420
 22 Pd   -0.00196    0.00400    0.03123
 23 Pd   -0.01078   -0.00238   -0.01641
 24 Au    0.00932   -0.00482    0.01124
 25 Pd    0.00007    0.00497   -0.04775
 26 Au    0.02020   -0.00717   -0.02004
 27 Pd    0.01964   -0.01334    0.00476
 28 Pd   -0.00116    0.00298   -0.00738
 29 Pd   -0.03648    0.00461   -0.01725
 30 Pd    0.00018    0.00228    0.01429
 31 Pd    0.01245   -0.00428   -0.00956
 32 Pd   -0.00075   -0.00386    0.04329
 33 Pd   -0.00761   -0.00304   -0.00043
 34 Au    0.00576    0.01139   -0.02419
 35 Au   -0.04481    0.01081    0.00451
 36 Pd    0.00805   -0.00877   -0.02829
 37 Pd    0.00496    0.00911   -0.00865
 38 Pd    0.01724    0.00387   -0.02751
 39 Pd    0.00527   -0.01040   -0.00152
 40 Pd    0.00103   -0.00328    0.01066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989453   -0.001217    9.998887    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993130    2.003868    9.882800    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.022579    2.007057   11.987742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996338    0.000945   11.996822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009005   -0.015060   14.016093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975511    2.003515   14.014997    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991724    2.014591   16.059213    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991788   -0.001028   16.050968    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.946073   -0.004976   18.012071    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006612    1.953857   18.059946    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980937    4.013288    9.979874    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992753    6.018835    9.899927    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011798    6.015054   11.999304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984387    4.010473   11.972959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.027913    4.025864   14.043358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977399    6.017598   14.015888    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974719    6.006131   16.042762    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978230    4.011695   16.085586    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.889822    4.013844   18.150371    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005571    6.065408   18.046064    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.063518    4.012296   19.899975    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999031   -0.000741    9.983422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986855    2.005041    9.987060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.968770    1.996645   11.978890    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981253   -0.013101   11.980253    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979255   -0.016102   14.020320    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.003171    1.998430   14.042557    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994880    2.001804   16.052645    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982244   -0.011638   16.023688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027941   -0.002664   18.034941    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953285    1.953689   18.006245    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008275    4.012731    9.991130    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987373    6.018244    9.973319    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979128    6.025780   11.987397    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997818    4.024841   11.980534    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.964292    4.025213   14.037495    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000727    6.023580   14.042655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009383    6.022102   16.043333    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990054    4.019854   16.069941    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060647    4.015871   18.009479    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954361    6.066046   18.017815    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:53:33  -117.889539  -3.65
iter:   2 11:54:36  -121.151688  -2.66  -2.59
iter:   3 11:55:38  -117.808737  -3.10  -1.98
iter:   4 11:56:39  -117.751975  -3.99  -2.91
iter:   5 11:57:41  -117.749566c -4.75  -3.55
iter:   6 11:58:42  -117.749146c -5.48  -3.56
iter:   7 11:59:42  -117.748849c -5.83  -3.93
iter:   8 12:00:38  -117.748832c -6.20  -3.98
iter:   9 12:01:30  -117.749024c -6.40  -4.17c
iter:  10 12:02:27  -117.748772c -6.76  -4.23c
iter:  11 12:03:26  -117.748925c -6.90  -4.30c
iter:  12 12:04:25  -117.748890c -7.24  -4.36c
iter:  13 12:05:25  -117.748785c -7.21  -4.47c
iter:  14 12:06:24  -117.748809c -7.77c -4.92c

Converged after 14 iterations.

Dipole moment: (-5.170443, 2.949287, 0.088674) |e|*Ang

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

Kinetic:       -202.524123
Potential:      +30.047615
External:        +0.000000
XC:             +58.697365
Entropy (-ST):   -2.194771
Local:           -2.872282
--------------------------
Free energy:   -118.846194
Extrapolated:  -117.748809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38517    1.51924
  0   304     -0.33880    1.33057
  0   305     -0.31985    1.24370
  0   306     -0.29358    1.11686

  1   303     -0.28611    1.07983
  1   304     -0.27508    1.02485
  1   305     -0.26178    0.95837
  1   306     -0.24755    0.88771


Fermi level: -0.27011

No gap

Forces in eV/Ang:
  0 Pd   -0.00302    0.00233   -0.01204
  1 Au    0.00213    0.00468    0.01030
  2 Pd    0.01035    0.00225   -0.01234
  3 Pd   -0.00090   -0.00181   -0.00679
  4 Pd    0.00587   -0.00334   -0.00204
  5 Pd   -0.00882    0.00179    0.00309
  6 Pd   -0.01124   -0.00764    0.00286
  7 Au   -0.00974    0.00332   -0.00856
  8 Pd    0.00085    0.00356    0.01669
  9 Pd   -0.00737    0.00121    0.00958
 10 Pd   -0.00284   -0.00169   -0.00787
 11 Au    0.00326   -0.00383    0.00182
 12 Pd    0.00880   -0.00044   -0.00757
 13 Pd   -0.00108    0.00145   -0.01031
 14 Pd    0.01524    0.00294   -0.00304
 15 Pd   -0.00894    0.00177    0.00058
 16 Pd   -0.01257    0.00540    0.00031
 17 Pd   -0.00029   -0.00320    0.01272
 18 Au    0.00865   -0.00474    0.01761
 19 Pd   -0.00655   -0.00091    0.01629
 20 Au    0.02926    0.00149    0.02578
 21 Pd    0.00692    0.00139   -0.00347
 22 Pd    0.00056    0.00122    0.01132
 23 Pd   -0.00598    0.00358   -0.01028
 24 Au    0.00421   -0.00626   -0.00292
 25 Pd   -0.01030    0.00195   -0.01527
 26 Au    0.00193    0.00641   -0.00652
 27 Pd    0.00638   -0.00961   -0.00258
 28 Pd   -0.00273   -0.00537    0.00301
 29 Pd   -0.02111    0.00041   -0.01151
 30 Pd   -0.00281   -0.00007    0.01433
 31 Pd    0.00751   -0.00170   -0.01740
 32 Pd    0.00011    0.00074    0.01847
 33 Pd   -0.00541   -0.00126   -0.00695
 34 Au    0.00255    0.00342   -0.00660
 35 Au   -0.01142   -0.00167    0.01049
 36 Pd    0.00445   -0.00629   -0.00669
 37 Pd    0.00763    0.00776   -0.00245
 38 Pd    0.00713    0.00558   -0.00181
 39 Pd    0.01007   -0.00426   -0.00061
 40 Pd   -0.00305   -0.00149    0.00520

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.883    23.883   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.585   112.585   1.4% ||
Hamiltonian:                                14.278     0.090   0.0% |
 Atomic:                                     2.846     1.753   0.0% |
  XC Correction:                             1.093     1.093   0.0% |
 Calculate atomic Hamiltonians:              7.757     7.757   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.530     3.530   0.0% |
LCAO initialization:                        74.375     0.385   0.0% |
 LCAO eigensolver:                           5.897     0.003   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.377     0.377   0.0% |
  Potential matrix:                          5.382     5.382   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              66.787    66.787   0.9% |
 Set positions (LCAO WFS):                   1.306     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.725     0.725   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.388     0.388   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                7544.255   592.491   7.6% |--|
 Davidson:                                6041.058  1199.079  15.4% |-----|
  Apply H:                                 634.232   620.674   8.0% |--|
   HMM T:                                   13.558    13.558   0.2% |
  Subspace diag:                          1035.624     0.047   0.0% |
   calc_h_matrix:                          776.525   143.121   1.8% ||
    Apply H:                               633.404   619.066   7.9% |--|
     HMM T:                                 14.338    14.338   0.2% |
   diagonalize:                             34.642    34.642   0.4% |
   rotate_psi:                             224.410   224.410   2.9% ||
  calc. matrices:                         2172.711   947.565  12.1% |----|
   Apply H:                               1225.146  1197.412  15.3% |-----|
    HMM T:                                  27.735    27.735   0.4% |
  diagonalize:                             586.036   586.036   7.5% |--|
  rotate_psi:                              413.376   413.376   5.3% |-|
 Density:                                  580.234     0.009   0.0% |
  Atomic density matrices:                   1.958     1.958   0.0% |
  Mix:                                     214.305   214.305   2.7% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          363.846   363.837   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              307.062     2.015   0.0% |
  Atomic:                                   61.545    39.444   0.5% |
   XC Correction:                           22.101    22.101   0.3% |
  Calculate atomic Hamiltonians:           165.998   165.998   2.1% ||
  Communicate:                               0.039     0.039   0.0% |
  Poisson:                                   1.304     1.304   0.0% |
  XC 3D grid:                               76.160    76.160   1.0% |
 Orthonormalize:                            23.410     0.004   0.0% |
  calc_s_matrix:                             3.098     3.098   0.0% |
  inverse-cholesky:                          0.891     0.891   0.0% |
  projections:                              13.926    13.926   0.2% |
  rotate_psi_s:                              5.491     5.491   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.414    35.414   0.5% |
-------------------------------------------------------------------
Total:                                              7805.232 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:06:43 2023
