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

User:   lacmarco@node421.cluster
Date:   Mon Mar 27 11:15:26 2023
Arch:   x86_64
Pid:    34145
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: 184.27 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:00  -152.800797
iter:   2 11:18:58  -143.331590  -1.28  -1.20
iter:   3 11:19:55  -137.490413  -1.67  -1.26
iter:   4 11:20:53  -151.162529  -0.57  -1.30
iter:   5 11:21:53  -124.951401  -1.24  -1.43
iter:   6 11:22:50  -120.443424  -2.07  -1.79
iter:   7 11:23:46  -119.162232  -2.19  -1.85
iter:   8 11:24:42  -120.126182  -2.13  -1.94
iter:   9 11:25:38  -118.602924  -2.38  -1.95
iter:  10 11:26:35  -118.236840  -3.22  -2.12
iter:  11 11:27:31  -118.336056  -3.11  -2.18
iter:  12 11:28:27  -118.141765c -3.08  -2.22
iter:  13 11:29:24  -117.986824  -3.17  -2.28
iter:  14 11:30:21  -118.001256c -3.48  -2.36
iter:  15 11:31:18  -117.790352c -3.15  -2.41
iter:  16 11:32:16  -117.725963c -3.53  -2.57
iter:  17 11:33:13  -117.733510c -3.71  -2.80
iter:  18 11:34:11  -117.715551c -4.29  -2.85
iter:  19 11:35:09  -117.703089c -4.49  -2.96
iter:  20 11:36:07  -117.701746c -4.40  -3.16
iter:  21 11:37:04  -117.699184c -5.00  -3.26
iter:  22 11:38:01  -117.698898c -5.62  -3.49
iter:  23 11:38:59  -117.698431c -5.66  -3.55
iter:  24 11:39:56  -117.698856c -5.42  -3.65
iter:  25 11:40:53  -117.698351c -6.06  -3.72
iter:  26 11:41:51  -117.698211c -6.42  -3.80
iter:  27 11:42:48  -117.698059c -6.18  -3.91
iter:  28 11:43:47  -117.697799c -6.14  -3.96
iter:  29 11:44:45  -117.697759c -6.72  -4.31c
iter:  30 11:45:43  -117.697845c -7.07  -4.34c
iter:  31 11:46:42  -117.697770c -7.19  -4.43c
iter:  32 11:47:40  -117.697847c -7.21  -4.46c
iter:  33 11:48:39  -117.697843c -7.80c -4.62c

Converged after 33 iterations.

Dipole moment: (-4.659522, -0.036976, 0.209868) |e|*Ang

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

Kinetic:       -190.260664
Potential:      +16.603404
External:        +0.000000
XC:             +60.176076
Entropy (-ST):   -2.308655
Local:           -3.062332
--------------------------
Free energy:   -118.852171
Extrapolated:  -117.697843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26002    1.33964
  0   307     -0.24106    1.25325
  0   308     -0.23249    1.21273
  0   309     -0.21334    1.11967

  1   306     -0.21573    1.13146
  1   307     -0.19185    1.01283
  1   308     -0.18271    0.96713
  1   309     -0.16304    0.86950


Fermi level: -0.18929

No gap

Forces in eV/Ang:
  0 Pd    0.08765    0.07360   -0.07033
  1 Pd    0.00289    0.12340    0.09179
  2 Pd   -0.11890    0.23818   -0.19167
  3 Au   -0.00497   -0.16093   -0.29629
  4 Pd   -0.00372   -0.00314    0.28637
  5 Au    0.00674    0.19223    0.11757
  6 Pd   -0.28157   -0.02888    0.03065
  7 Pd   -0.15573   -0.23264    0.08490
  8 Pd   -0.09441   -0.12045   -0.21990
  9 Au   -0.28166   -0.13841    0.62183
 10 Pd    0.09863   -0.08738    0.18867
 11 Pd    0.00660   -0.11081    0.08152
 12 Pd    0.27424   -0.23044   -0.08133
 13 Pd   -0.00897    0.10667   -0.22831
 14 Pd    0.00452    0.00518    0.00085
 15 Pd    0.00621   -0.13140    0.11775
 16 Pd    0.09978    0.04247    0.15063
 17 Pd   -0.16833    0.26232   -0.18183
 18 Pd   -0.08836    0.13004    0.05905
 19 Pd   -0.21289   -0.00304    0.13330
 20 Pd   -0.05448    0.05491   -0.94370
 21 Pd   -0.08590    0.07434   -0.07080
 22 Pd   -0.00606    0.11142    0.08418
 23 Pd    0.12217    0.23585   -0.19229
 24 Au    0.00647    0.37264   -0.12830
 25 Pd   -0.00150   -0.00080    0.24313
 26 Pd    0.00128    0.12290    0.10114
 27 Pd    0.27920   -0.02185   -0.23245
 28 Pd    0.15522    0.12015    0.08588
 29 Au    0.14398   -0.14744    0.30327
 30 Pd    0.19737   -0.00346   -0.13315
 31 Pd   -0.09256   -0.08719    0.19278
 32 Au   -0.00462   -0.17408   -0.49843
 33 Pd   -0.27931   -0.22816   -0.07474
 34 Pd    0.00935   -0.26607   -0.06117
 35 Pd   -0.03040    0.00392   -0.04743
 36 Au   -0.00069   -0.16434    0.18839
 37 Pd   -0.09942    0.01960   -0.10677
 38 Pd    0.13053   -0.12863    0.16583
 39 Au    0.25804    0.16613    0.58329
 40 Pd    0.19771    0.01057   -0.13051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996974    0.007360    9.992967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993945    2.017787   10.009179    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976319    2.029265   11.986281    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993159   -0.016093   11.975819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987837   -0.000314   14.039532    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994330    2.024670   14.022652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960052    2.002560   16.019407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978084   -0.023264   16.024832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978768   -0.012045   17.999800    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.965490    1.991606   18.083973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998072    4.002156   10.018867    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994317    6.005261   10.008152    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015633    5.993298   11.997314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992760    4.021562   11.982616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988661    4.011413   14.010979    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994278    6.003202   14.022669    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998187    6.020589   16.031405    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976824    4.037127   15.998159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979373    4.023899   18.027694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972367    6.016039   18.035120    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988209    4.016386   19.932867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990514    0.007434    9.992920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982156    2.016589   10.008418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011321    2.029032   11.986218    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983409    0.037264   11.992617    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998954   -0.000080   14.035208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982890    2.017738   14.021009    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.027024    2.003263   15.993097    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998284    0.012015   16.024930    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.013502   -0.014744   18.052117    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002499    2.005101   18.008474    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989848    4.002176   10.019278    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982300    5.998934    9.950157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971173    5.993526   11.997974    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983697    3.984288   11.999330    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996064    4.011287   14.006152    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982693    5.999908   14.029733    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989162    6.018302   16.005665    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995814    3.998032   16.032925    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.024908    4.027508   18.080118    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.002532    6.017399   18.008738    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:51:07  -120.965607  -1.54
iter:   2 11:52:04  -119.477619  -1.95  -1.97
iter:   3 11:53:01  -118.262749  -2.56  -2.13
iter:   4 11:53:58  -119.788032  -2.78  -2.39
iter:   5 11:54:55  -118.009011  -3.14  -2.05
iter:   6 11:55:53  -117.965321  -3.53  -2.69
iter:   7 11:56:50  -117.944916c -3.59  -2.79
iter:   8 11:57:47  -117.941504c -4.01  -2.96
iter:   9 11:58:46  -117.937384c -4.55  -3.06
iter:  10 11:59:43  -117.935425c -4.53  -3.16
iter:  11 12:00:40  -117.939828c -4.84  -3.32
iter:  12 12:01:37  -117.939518c -5.10  -3.27
iter:  13 12:02:36  -117.937036c -5.47  -3.30
iter:  14 12:03:34  -117.935966c -5.25  -3.51
iter:  15 12:04:31  -117.935700c -5.29  -3.72
iter:  16 12:05:29  -117.935446c -5.92  -3.87
iter:  17 12:06:27  -117.935255c -6.24  -3.94
iter:  18 12:07:26  -117.935495c -6.40  -4.08c
iter:  19 12:08:25  -117.935160c -6.54  -3.88
iter:  20 12:09:23  -117.935201c -6.67  -4.17c
iter:  21 12:10:22  -117.935216c -7.11  -4.30c
iter:  22 12:11:20  -117.935280c -7.14  -4.42c
iter:  23 12:12:19  -117.935324c -7.07  -4.52c
iter:  24 12:13:17  -117.935314c -7.44c -4.77c

Converged after 24 iterations.

Dipole moment: (-3.707186, 0.077810, 0.198804) |e|*Ang

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

Kinetic:       -196.937610
Potential:      +22.384673
External:        +0.000000
XC:             +60.846142
Entropy (-ST):   -2.315021
Local:           -3.071009
--------------------------
Free energy:   -119.092825
Extrapolated:  -117.935314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26735    1.32846
  0   307     -0.24994    1.24875
  0   308     -0.24004    1.20175
  0   309     -0.21765    1.09233

  1   306     -0.22543    1.13079
  1   307     -0.19831    0.99592
  1   308     -0.18578    0.93336
  1   309     -0.17288    0.86949


Fermi level: -0.19913

No gap

Forces in eV/Ang:
  0 Pd   -0.00400    0.00729   -0.06274
  1 Pd    0.00150    0.06177    0.01175
  2 Pd    0.09615    0.01421    0.04549
  3 Au   -0.00895    0.11070    0.11895
  4 Pd    0.02637   -0.00495   -0.05498
  5 Au   -0.02881   -0.05905   -0.05703
  6 Pd    0.07634    0.04707    0.05430
  7 Pd    0.04131    0.05732    0.16261
  8 Pd   -0.05578   -0.07017   -0.04384
  9 Au   -0.03845   -0.20384    0.04211
 10 Pd    0.03373   -0.02684   -0.00115
 11 Pd    0.00340   -0.08568   -0.12006
 12 Pd   -0.12725    0.00280   -0.00661
 13 Pd   -0.01129   -0.05930    0.00782
 14 Pd   -0.02936    0.00833   -0.01689
 15 Pd   -0.01927    0.02344   -0.03034
 16 Pd   -0.01375   -0.03518    0.00902
 17 Pd    0.03100   -0.04543    0.19432
 18 Pd   -0.11594    0.05176   -0.01888
 19 Pd   -0.06030    0.08059    0.03182
 20 Pd   -0.10199    0.11951   -0.38480
 21 Pd    0.00526    0.00809   -0.05865
 22 Pd   -0.00240    0.08753   -0.11898
 23 Pd   -0.09272    0.01260    0.03986
 24 Au    0.00854   -0.18671    0.00750
 25 Pd   -0.02274   -0.00619   -0.04014
 26 Pd    0.02343    0.04708   -0.01220
 27 Pd   -0.07026    0.04773    0.18671
 28 Pd   -0.03333   -0.03128    0.02702
 29 Au    0.03157   -0.03072    0.10550
 30 Pd    0.06720   -0.00695    0.01748
 31 Pd   -0.03001   -0.02673    0.00545
 32 Au   -0.00248   -0.04057   -0.13694
 33 Pd    0.12532    0.00291   -0.00640
 34 Pd    0.00807    0.09682   -0.00783
 35 Pd    0.01144    0.01157   -0.01648
 36 Au    0.02242    0.01684   -0.11465
 37 Pd   -0.01647   -0.04506    0.10843
 38 Pd   -0.01052    0.01679    0.12953
 39 Au    0.18866    0.01793    0.11425
 40 Pd    0.10376    0.01646   -0.08193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998167    0.009510    9.984899    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994160    2.026734   10.012147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984485    2.035209   11.987636    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992102   -0.007136   11.983159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990612   -0.000906   14.038907    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991348    2.021863   14.018680    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.963069    2.007102   16.025830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979654   -0.021392   16.043941    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971004   -0.021844   17.990999    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.956126    1.967059   18.100033    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003537    3.997644   10.022237    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994806    5.993969    9.996715    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.006990    5.989331   11.995095    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991377    4.017143   11.979230    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985579    4.012407   14.009173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992314    6.003295   14.021579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998552    6.017582   16.035169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977048    4.037086   16.015747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965233    4.031890   18.026753    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.961922    6.024673   18.041020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.976200    4.030292   19.873889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989490    0.009684    9.985283    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981785    2.028093    9.997147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003585    2.034760   11.986955    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984450    0.024031   11.991049    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996474   -0.000762   14.035383    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985440    2.025092   14.021567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.024619    2.008006   16.008926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997565    0.010867   16.029435    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.019573   -0.020787   18.069112    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.013401    2.004287   18.007893    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984897    3.997678   10.023437    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981947    5.991335    9.926157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979514    5.989614   11.995899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984740    3.989801   11.997353    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996735    4.012607   14.003496    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.985098    5.998681   14.020859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985544    6.013805   16.015380    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997098    3.997460   16.049966    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.050033    4.032518   18.103244    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.017384    6.019369   17.997486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:14:44  -120.567692  -2.18
iter:   2 12:15:43  -147.703509  -1.47  -2.00
iter:   3 12:16:43  -120.667990  -1.99  -1.51
iter:   4 12:17:43  -118.311076  -2.53  -2.12
iter:   5 12:18:43  -118.035496  -3.17  -2.57
iter:   6 12:19:41  -118.035490c -4.08  -2.87
iter:   7 12:20:39  -118.002045c -4.20  -2.87
iter:   8 12:21:38  -117.998071c -4.47  -3.13
iter:   9 12:22:36  -117.994674c -4.55  -3.21
iter:  10 12:23:34  -117.993773c -5.05  -3.42
iter:  11 12:24:32  -117.993772c -5.53  -3.53
iter:  12 12:25:29  -117.994283c -5.44  -3.55
iter:  13 12:26:27  -117.993369c -5.70  -3.54
iter:  14 12:27:25  -117.993725c -5.85  -3.79
iter:  15 12:28:24  -117.993101c -5.92  -3.77
iter:  16 12:29:23  -117.992873c -6.15  -4.07c
iter:  17 12:30:21  -117.992769c -6.55  -4.26c
iter:  18 12:31:20  -117.992770c -6.75  -4.36c
iter:  19 12:32:20  -117.992763c -7.20  -4.39c
iter:  20 12:33:18  -117.992772c -7.38  -4.49c
iter:  21 12:34:17  -117.992831c -7.26  -4.62c
iter:  22 12:35:17  -117.992853c -7.64c -4.71c

Converged after 22 iterations.

Dipole moment: (-3.161779, 0.798611, 0.186859) |e|*Ang

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

Kinetic:       -198.440545
Potential:      +23.521534
External:        +0.000000
XC:             +61.143900
Entropy (-ST):   -2.311712
Local:           -3.061886
--------------------------
Free energy:   -119.148709
Extrapolated:  -117.992853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27420    1.32919
  0   307     -0.25630    1.24720
  0   308     -0.24386    1.18795
  0   309     -0.22518    1.09649

  1   306     -0.22904    1.11559
  1   307     -0.20336    0.98770
  1   308     -0.19069    0.92449
  1   309     -0.17999    0.87156


Fermi level: -0.20582

No gap

Forces in eV/Ang:
  0 Pd   -0.00197    0.00068   -0.00201
  1 Pd    0.00051   -0.00206   -0.02975
  2 Pd   -0.03804   -0.05628    0.01821
  3 Au    0.00170   -0.04569   -0.01848
  4 Pd   -0.00273    0.00213   -0.01073
  5 Au    0.01154    0.00254    0.08343
  6 Pd    0.08306    0.02375   -0.00092
  7 Pd    0.05810    0.04470    0.03641
  8 Pd   -0.05384   -0.03460    0.01943
  9 Au    0.00355   -0.12080   -0.01921
 10 Pd    0.00171   -0.00223   -0.03529
 11 Pd    0.00199   -0.00505   -0.01920
 12 Pd   -0.02692    0.04802   -0.05876
 13 Pd   -0.00231    0.03397    0.06070
 14 Pd    0.01323    0.00615    0.03740
 15 Pd   -0.00498    0.00719   -0.00633
 16 Pd    0.00208   -0.02138   -0.10417
 17 Pd    0.05758   -0.08007    0.14308
 18 Pd   -0.07942   -0.00899   -0.03609
 19 Pd   -0.00032    0.10810   -0.04083
 20 Pd   -0.10024    0.08358   -0.10949
 21 Pd    0.00251    0.00032    0.00638
 22 Pd    0.00022    0.02031   -0.01377
 23 Pd    0.03538   -0.05774    0.03341
 24 Au   -0.00023   -0.01524   -0.06502
 25 Pd    0.00884    0.00965    0.00551
 26 Pd   -0.01050   -0.01515   -0.01142
 27 Pd   -0.07865    0.02784    0.12715
 28 Pd   -0.06590   -0.01009   -0.05792
 29 Au    0.04924   -0.02308    0.07058
 30 Pd    0.03446   -0.04221    0.05252
 31 Pd   -0.00081   -0.00185   -0.02643
 32 Au   -0.00102   -0.01640   -0.08680
 33 Pd    0.02784    0.04954   -0.04661
 34 Pd   -0.00102    0.03188   -0.04014
 35 Pd   -0.01259   -0.00104    0.04977
 36 Au   -0.01491    0.01827    0.03389
 37 Pd    0.00518   -0.02482    0.05658
 38 Pd   -0.03848    0.02925   -0.02426
 39 Au    0.11425   -0.01119    0.02424
 40 Pd    0.03181    0.04198   -0.00319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999102    0.011098    9.980726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994345    2.031127   10.009883    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981418    2.031598   11.989194    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991870   -0.011319   11.981068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991326   -0.000871   14.039501    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991828    2.022672   14.029922    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973804    2.012105   16.028583    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987285   -0.016187   16.057655    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959368   -0.031786   17.988340    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.950460    1.938648   18.109031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006836    3.994754   10.020155    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995345    5.987707    9.989974    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001895    5.992638   11.985137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990407    4.021061   11.984599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986240    4.013733   14.013772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990853    6.003267   14.021208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999828    6.013657   16.023113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983948    4.027837   16.041826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947393    4.034959   18.021714    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.955833    6.043589   18.038722    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.956548    4.048351   19.826310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988715    0.011267    9.982480    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981615    2.036620    9.991272    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006476    2.030834   11.990421    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984897    0.019538   11.980075    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996707    0.000328   14.038259    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984997    2.026963   14.021008    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014744    2.013734   16.031595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989168    0.009957   16.023736    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.030270   -0.027775   18.088645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.024414    1.997910   18.014034    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.981988    3.994850   10.022974    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981619    5.984442    9.899825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984576    5.993179   11.987785    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985099    3.994391   11.990314    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994963    4.013032   14.009108    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983952    5.999417   14.023622    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983976    6.008590   16.026534    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993222    4.000326   16.054860    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.078742    4.034354   18.121007    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.029638    6.026247   17.991342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:36:55  -120.197472  -2.23
iter:   2 12:37:55  -145.625191  -1.53  -2.04
iter:   3 12:38:54  -120.471374  -2.09  -1.52
iter:   4 12:39:54  -118.246326  -2.59  -2.16
iter:   5 12:40:54  -118.061424  -3.35  -2.64
iter:   6 12:41:53  -118.065538c -4.03  -2.94
iter:   7 12:42:53  -118.033680c -4.37  -2.90
iter:   8 12:43:53  -118.031026c -4.50  -3.19
iter:   9 12:44:53  -118.027939c -4.72  -3.25
iter:  10 12:45:53  -118.027111c -5.22  -3.45
iter:  11 12:46:52  -118.026721c -5.56  -3.57
iter:  12 12:47:53  -118.026963c -5.37  -3.68
iter:  13 12:48:53  -118.026854c -5.90  -3.67
iter:  14 12:49:53  -118.026788c -6.13  -3.86
iter:  15 12:50:52  -118.026520c -6.00  -3.83
iter:  16 12:51:52  -118.026401c -6.35  -4.04c
iter:  17 12:52:51  -118.026270c -6.48  -4.16c
iter:  18 12:53:50  -118.026167c -6.52  -4.21c
iter:  19 12:54:49  -118.026180c -6.82  -4.43c
iter:  20 12:55:58  -118.026132c -7.29  -4.19c
iter:  21 12:57:00  -118.026149c -7.38  -4.65c
iter:  22 12:57:59  -118.026167c -7.59c -4.71c

Converged after 22 iterations.

Dipole moment: (-2.692512, 1.546944, 0.174780) |e|*Ang

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

Kinetic:       -200.150203
Potential:      +24.868035
External:        +0.000000
XC:             +61.469332
Entropy (-ST):   -2.305262
Local:           -3.060701
--------------------------
Free energy:   -119.178798
Extrapolated:  -118.026167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28326    1.33197
  0   307     -0.26601    1.25316
  0   308     -0.24893    1.17164
  0   309     -0.23287    1.09282

  1   306     -0.23474    1.10205
  1   307     -0.21058    0.98164
  1   308     -0.19695    0.91368
  1   309     -0.18791    0.86903


Fermi level: -0.21425

No gap

Forces in eV/Ang:
  0 Pd   -0.00053    0.00115   -0.01293
  1 Pd    0.00217   -0.01900    0.00246
  2 Pd   -0.00498   -0.02967    0.02209
  3 Au    0.00446   -0.00580   -0.01009
  4 Pd   -0.00248    0.01312   -0.01071
  5 Au    0.02656   -0.00301    0.00529
  6 Pd   -0.01730   -0.02032   -0.00407
  7 Pd    0.03172   -0.01554   -0.05158
  8 Pd   -0.04114   -0.00833    0.01269
  9 Au    0.02033    0.00048    0.02708
 10 Pd    0.00368   -0.00054   -0.03155
 11 Pd    0.00232    0.01076   -0.00973
 12 Pd   -0.02381    0.02345   -0.02922
 13 Pd    0.00322   -0.00054    0.05029
 14 Pd    0.01562   -0.00095    0.00798
 15 Pd    0.02427   -0.00281    0.03010
 16 Pd    0.03398    0.00915   -0.07074
 17 Pd    0.04440   -0.01373    0.09752
 18 Pd   -0.03488   -0.02423   -0.05271
 19 Pd    0.01808    0.07543   -0.07265
 20 Pd   -0.05621    0.02257    0.03270
 21 Pd    0.00157    0.00165   -0.00602
 22 Pd   -0.00159   -0.00804   -0.00442
 23 Pd    0.00383   -0.02926    0.02835
 24 Au   -0.00245   -0.00564   -0.03346
 25 Pd   -0.00088    0.00950    0.00248
 26 Pd   -0.02539   -0.01824    0.02037
 27 Pd    0.00564   -0.00881    0.07090
 28 Pd   -0.03404    0.04578   -0.03903
 29 Au    0.06090   -0.00951    0.04556
 30 Pd    0.01826   -0.05475    0.02960
 31 Pd   -0.00443   -0.00177   -0.02237
 32 Au   -0.00094    0.00390   -0.03869
 33 Pd    0.01824    0.02323   -0.01671
 34 Pd   -0.00420    0.02731   -0.00068
 35 Pd   -0.00647    0.00231    0.02786
 36 Au   -0.03513    0.00891   -0.01635
 37 Pd   -0.01042    0.00605    0.02156
 38 Pd   -0.02521   -0.02688   -0.07502
 39 Au    0.00633   -0.01680    0.02229
 40 Pd   -0.00345    0.03456    0.03324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999637    0.012201    9.976210    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994747    2.031397   10.010204    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980976    2.027678   11.992718    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992252   -0.012139   11.979773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991639    0.000902   14.038499    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995262    2.022318   14.033506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974561    2.011397   16.029929    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994056   -0.016920   16.057662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.948658   -0.037711   17.987555    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.949687    1.926065   18.119174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009392    3.992940   10.015912    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995925    5.985345    9.984837    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996005    5.995925   11.977555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990337    4.021570   11.992408    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988150    4.014161   14.015961    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993559    6.002668   14.025383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005251    6.013372   16.010369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992064    4.023569   16.066001    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934697    4.033948   18.012673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.954544    6.061310   18.028904    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.940694    4.059268   19.805687    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988406    0.012458    9.979419    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981268    2.040070    9.987175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006777    2.026839   11.995292    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984863    0.015801   11.971627    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996237    0.001885   14.039869    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981682    2.026333   14.023991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012681    2.014919   16.050609    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981981    0.016197   16.017393    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.043312   -0.032419   18.104169    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.032371    1.988107   18.019744    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979534    3.992881   10.020650    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981323    5.981433    9.881808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989606    5.996523   11.982561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984796    4.000122   11.987722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993586    4.013711   14.014205    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.979018    6.000439   14.020932    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981276    6.007201   16.034327    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988915    3.997050   16.048722    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.092666    4.033599   18.134160    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.035529    6.033527   17.992188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:25  -118.743769  -2.56
iter:   2 13:00:24  -130.209280  -1.99  -2.27
iter:   3 13:01:23  -118.767080  -2.51  -1.71
iter:   4 13:02:23  -118.065696  -3.09  -2.37
iter:   5 13:03:22  -118.047418  -3.88  -3.03
iter:   6 13:04:22  -118.044484c -4.67  -3.20
iter:   7 13:05:22  -118.041753c -4.94  -3.32
iter:   8 13:06:22  -118.040625c -4.89  -3.43
iter:   9 13:07:21  -118.040104c -5.36  -3.58
iter:  10 13:08:20  -118.040624c -5.76  -3.69
iter:  11 13:09:17  -118.039878c -5.69  -3.66
iter:  12 13:10:17  -118.039846c -5.93  -3.96
iter:  13 13:11:17  -118.039863c -6.26  -4.01c
iter:  14 13:12:17  -118.039796c -6.64  -4.17c
iter:  15 13:13:17  -118.039743c -6.64  -4.10c
iter:  16 13:14:17  -118.039693c -6.67  -4.33c
iter:  17 13:15:17  -118.039610c -7.06  -4.45c
iter:  18 13:16:19  -118.039620c -7.23  -4.45c
iter:  19 13:17:29  -118.039604c -7.64c -4.65c

Converged after 19 iterations.

Dipole moment: (-2.488155, 1.709702, 0.168109) |e|*Ang

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

Kinetic:       -201.675382
Potential:      +26.101852
External:        +0.000000
XC:             +61.746947
Entropy (-ST):   -2.298907
Local:           -3.063569
--------------------------
Free energy:   -119.189058
Extrapolated:  -118.039604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28828    1.33238
  0   307     -0.27198    1.25800
  0   308     -0.25240    1.16455
  0   309     -0.23656    1.08668

  1   306     -0.23937    1.10060
  1   307     -0.21611    0.98464
  1   308     -0.20044    0.90655
  1   309     -0.19238    0.86677


Fermi level: -0.21918

No gap

Forces in eV/Ang:
  0 Pd    0.00406    0.00454   -0.01086
  1 Pd    0.00173   -0.01434    0.01722
  2 Pd   -0.01577    0.00411    0.00339
  3 Au   -0.00028   -0.02540   -0.00844
  4 Pd   -0.00903    0.00296   -0.01337
  5 Au    0.01555    0.01669    0.03173
  6 Pd   -0.00007   -0.02883   -0.00908
  7 Pd    0.00142    0.02485   -0.04007
  8 Pd    0.01292    0.01598   -0.01412
  9 Au    0.00664    0.00817    0.01333
 10 Pd    0.00604   -0.00554   -0.00105
 11 Pd    0.00220    0.01183    0.01929
 12 Pd    0.01791    0.00022   -0.00058
 13 Pd    0.00263    0.01210    0.00382
 14 Pd    0.01759   -0.00486    0.00392
 15 Pd    0.02402   -0.01129   -0.00184
 16 Pd   -0.02456    0.01580   -0.01358
 17 Pd    0.01072   -0.01827    0.01631
 18 Pd   -0.00148   -0.00707   -0.04826
 19 Pd    0.01115    0.00755   -0.01971
 20 Pd   -0.03082    0.02161    0.06123
 21 Pd   -0.00236    0.00381   -0.00942
 22 Pd   -0.00136   -0.01278    0.02157
 23 Pd    0.01714    0.00482   -0.00258
 24 Au   -0.00202    0.02475   -0.00757
 25 Pd    0.00181    0.00305   -0.00668
 26 Pd   -0.02111   -0.01218   -0.01395
 27 Pd    0.00449   -0.02116    0.01509
 28 Pd    0.00281   -0.00448   -0.01736
 29 Au    0.02411    0.00946    0.02018
 30 Pd    0.00029   -0.01508    0.02351
 31 Pd   -0.00666   -0.00521    0.00206
 32 Au   -0.00261    0.00601   -0.01056
 33 Pd   -0.02435   -0.00060   -0.00947
 34 Pd   -0.00173   -0.01912    0.00101
 35 Pd   -0.01012   -0.00535    0.01682
 36 Au   -0.01206    0.01447    0.00658
 37 Pd    0.03552    0.01351    0.00358
 38 Pd   -0.01368    0.00106   -0.02888
 39 Au   -0.01779   -0.00390    0.01762
 40 Pd   -0.01199   -0.02034   -0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000090    0.012848    9.974081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995006    2.030009   10.012258    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979795    2.027582   11.993947    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992238   -0.014332   11.979472    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990804    0.001481   14.036391    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.997363    2.023700   14.036989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974977    2.008210   16.029337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995385   -0.013938   16.053703    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.948465   -0.036929   17.985776    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.950367    1.924644   18.121957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010526    3.992001   10.015092    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996264    5.986036    9.985666    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996393    5.996506   11.976555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990586    4.022538   11.994068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990238    4.013694   14.016538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996595    6.001502   14.025605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003178    6.014978   16.007138    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994609    4.020700   16.072110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932392    4.033150   18.005849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.955508    6.064894   18.025344    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.934712    4.063588   19.808816    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988181    0.013041    9.977667    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981056    2.039399    9.988404    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008111    2.026811   11.995985    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984664    0.016900   11.969833    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996237    0.002408   14.038962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.978941    2.025026   14.022782    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012574    2.012868   16.055846    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981125    0.016447   16.014706    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.047884   -0.032009   18.108808    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.033650    1.985016   18.023281    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978355    3.991954   10.020471    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.980980    5.981663    9.877942    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988355    5.997014   11.980881    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984587    3.999414   11.987585    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992357    4.013267   14.016680    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.977054    6.002375   14.020470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984839    6.008366   16.036319    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986685    3.996752   16.045056    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.093065    4.033021   18.138101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.035284    6.032294   17.991486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:19:27  -118.052850  -3.55
iter:   2 13:20:35  -118.142809  -4.03  -3.19
iter:   3 13:21:34  -118.054273c -4.26  -2.70
iter:   4 13:22:32  -118.043569c -5.14  -3.13
iter:   5 13:23:32  -118.042980c -5.65  -3.65
iter:   6 13:24:31  -118.042833c -5.71  -3.76
iter:   7 13:25:30  -118.042755c -5.76  -3.93
iter:   8 13:27:12  -118.042699c -6.26  -4.13c
iter:   9 13:28:12  -118.042589c -6.46  -4.20c
iter:  10 13:29:12  -118.042806c -6.72  -4.34c
iter:  11 13:30:11  -118.042584c -6.76  -4.11c
iter:  12 13:31:11  -118.042609c -7.20  -4.46c
iter:  13 13:32:13  -118.042625c -7.36  -4.59c
iter:  14 13:33:13  -118.042612c -7.43c -4.75c

Converged after 14 iterations.

Dipole moment: (-2.504080, 1.450665, 0.168096) |e|*Ang

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

Kinetic:       -202.336486
Potential:      +26.686002
External:        +0.000000
XC:             +61.825476
Entropy (-ST):   -2.297826
Local:           -3.068692
--------------------------
Free energy:   -119.191525
Extrapolated:  -118.042612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28926    1.33303
  0   307     -0.27359    1.26164
  0   308     -0.25314    1.16413
  0   309     -0.23715    1.08545

  1   306     -0.24060    1.10255
  1   307     -0.21734    0.98664
  1   308     -0.20085    0.90446
  1   309     -0.19282    0.86489


Fermi level: -0.22001

No gap

Forces in eV/Ang:
  0 Pd    0.00074    0.00191   -0.00847
  1 Pd    0.00034   -0.00723    0.01200
  2 Pd    0.00310    0.00572    0.00378
  3 Au   -0.00173    0.00178    0.00205
  4 Pd    0.00084    0.00076   -0.01442
  5 Au    0.00450    0.00875   -0.00161
  6 Pd   -0.01418   -0.00772   -0.01174
  7 Pd    0.00820   -0.00332   -0.00677
  8 Pd    0.01351    0.00436   -0.00989
  9 Au    0.00699    0.01600    0.02534
 10 Pd    0.00127   -0.00096    0.00123
 11 Pd   -0.00037    0.00334    0.00496
 12 Pd    0.00158   -0.00828    0.00315
 13 Pd    0.00061   -0.00064   -0.00286
 14 Pd    0.00111    0.00209    0.00645
 15 Pd    0.00749   -0.00878    0.01368
 16 Pd   -0.00039    0.00737   -0.00762
 17 Pd    0.00216    0.00653   -0.00390
 18 Pd    0.01857   -0.00509   -0.02177
 19 Pd    0.01072   -0.00203   -0.00789
 20 Pd   -0.02654    0.01731    0.01248
 21 Pd   -0.00057    0.00197   -0.01079
 22 Pd    0.00010   -0.00505    0.00846
 23 Pd   -0.00366    0.00556   -0.00447
 24 Au   -0.00138    0.00274   -0.00881
 25 Pd   -0.00110    0.00259   -0.00750
 26 Pd   -0.00674    0.00061   -0.00274
 27 Pd    0.01452   -0.01569    0.00603
 28 Pd    0.00137    0.00155    0.00324
 29 Au    0.00450    0.00490    0.01626
 30 Pd   -0.00305   -0.00186    0.01168
 31 Pd   -0.00160   -0.00127   -0.00131
 32 Au   -0.00073    0.00039    0.00217
 33 Pd   -0.00158   -0.00822   -0.00631
 34 Pd   -0.00025    0.00061    0.00181
 35 Pd    0.00151    0.00070    0.00532
 36 Au   -0.00000   -0.00548   -0.01519
 37 Pd    0.00532    0.01552    0.00322
 38 Pd   -0.00484   -0.01517   -0.01053
 39 Au   -0.02588   -0.00458    0.02025
 40 Pd   -0.00613   -0.00970   -0.00136

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.537    22.537   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.010   105.010   1.3% ||
Hamiltonian:                                15.129     0.064   0.0% |
 Atomic:                                     3.903     2.880   0.0% |
  XC Correction:                             1.023     1.023   0.0% |
 Calculate atomic Hamiltonians:              7.113     7.113   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 3.957     3.957   0.0% |
LCAO initialization:                        81.484     0.410   0.0% |
 LCAO eigensolver:                           6.715     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.302     0.302   0.0% |
  Potential matrix:                          6.276     6.276   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              72.671    72.671   0.9% |
 Set positions (LCAO WFS):                   1.688     0.346   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.885     0.885   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.521     0.521   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                7945.385   299.542   3.6% ||
 Davidson:                                6783.078  1446.365  17.5% |------|
  Apply H:                                 530.215   519.023   6.3% |--|
   HMM T:                                   11.192    11.192   0.1% |
  Subspace diag:                          1128.825     0.040   0.0% |
   calc_h_matrix:                          757.928   212.914   2.6% ||
    Apply H:                               545.014   532.724   6.4% |--|
     HMM T:                                 12.290    12.290   0.1% |
   diagonalize:                             36.545    36.545   0.4% |
   rotate_psi:                             334.312   334.312   4.0% |-|
  calc. matrices:                         2424.467  1357.895  16.4% |------|
   Apply H:                               1066.571  1043.723  12.6% |----|
    HMM T:                                  22.848    22.848   0.3% |
  diagonalize:                             585.105   585.105   7.1% |--|
  rotate_psi:                              668.101   668.101   8.1% |--|
 Density:                                  517.870     0.008   0.0% |
  Atomic density matrices:                   1.840     1.840   0.0% |
  Mix:                                     192.260   192.260   2.3% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          323.619   323.612   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              316.316     1.419   0.0% |
  Atomic:                                   67.286    45.066   0.5% |
   XC Correction:                           22.220    22.220   0.3% |
  Calculate atomic Hamiltonians:           160.614   160.614   1.9% ||
  Communicate:                               0.479     0.479   0.0% |
  Poisson:                                   1.226     1.226   0.0% |
  XC 3D grid:                               85.292    85.292   1.0% |
 Orthonormalize:                            28.579     0.003   0.0% |
  calc_s_matrix:                             4.799     4.799   0.1% |
  inverse-cholesky:                          1.695     1.695   0.0% |
  projections:                              14.366    14.366   0.2% |
  rotate_psi_s:                              7.716     7.716   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     114.542   114.542   1.4% ||
-------------------------------------------------------------------
Total:                                              8284.651 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 13:33:30 2023
