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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 10:50:13 2023
Arch:   x86_64
Pid:    32626
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: 183.41 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:52:45  -151.888468
iter:   2 10:53:41  -143.046477  -1.28  -1.20
iter:   3 10:54:38  -155.333957  -1.42  -1.27
iter:   4 10:55:33  -137.443499  -1.44  -1.22
iter:   5 10:56:30  -126.297750  -0.67  -1.32
iter:   6 10:57:25  -122.060838  -1.67  -1.68
iter:   7 10:58:21  -119.260255  -2.17  -1.79
iter:   8 10:59:16  -117.838142  -1.97  -1.86
iter:   9 11:00:13  -120.050796  -2.38  -2.02
iter:  10 11:01:10  -118.027321  -2.74  -1.97
iter:  11 11:02:04  -117.824525  -3.35  -2.15
iter:  12 11:03:00  -117.553238  -3.23  -2.19
iter:  13 11:03:56  -117.499117  -2.87  -2.31
iter:  14 11:04:54  -117.317665c -3.42  -2.39
iter:  15 11:05:51  -117.211189c -3.15  -2.55
iter:  16 11:06:52  -117.197489c -3.87  -2.79
iter:  17 11:07:50  -117.190187c -4.07  -2.89
iter:  18 11:08:48  -117.181502c -4.39  -3.09
iter:  19 11:09:45  -117.178368c -4.78  -3.22
iter:  20 11:10:40  -117.177517c -5.08  -3.37
iter:  21 11:11:39  -117.176950c -5.89  -3.49
iter:  22 11:12:37  -117.177005c -5.33  -3.53
iter:  23 11:13:37  -117.176706c -5.69  -3.67
iter:  24 11:14:33  -117.177195c -6.06  -3.83
iter:  25 11:15:29  -117.176387c -6.06  -3.74
iter:  26 11:16:30  -117.176334c -6.40  -4.01c
iter:  27 11:17:29  -117.176879c -6.28  -4.02c
iter:  28 11:18:28  -117.176508c -6.39  -3.98
iter:  29 11:19:27  -117.176540c -7.30  -4.32c
iter:  30 11:20:26  -117.176486c -7.21  -4.40c
iter:  31 11:21:25  -117.176559c -7.66c -4.45c

Converged after 31 iterations.

Dipole moment: (-3.315248, -0.026901, 0.055661) |e|*Ang

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

Kinetic:       -184.570103
Potential:      +15.103094
External:        +0.000000
XC:             +56.231821
Entropy (-ST):   -2.176430
Local:           -2.853156
--------------------------
Free energy:   -118.264774
Extrapolated:  -117.176559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35108    1.42237
  0   304     -0.32293    1.30028
  0   305     -0.30759    1.22899
  0   306     -0.27912    1.09050

  1   303     -0.33346    1.34739
  1   304     -0.29080    1.14806
  1   305     -0.26169    1.00365
  1   306     -0.24693    0.92992


Fermi level: -0.26097

No gap

Forces in eV/Ang:
  0 Pd    0.19130    0.06251   -0.07657
  1 Pd   -0.21342    0.07695    0.06505
  2 Pd    0.26946    0.11251    0.01681
  3 Pd   -0.27896   -0.01464   -0.06982
  4 Pd    0.12154    0.13360    0.02974
  5 Pd   -0.14049    0.14959    0.02824
  6 Au   -0.03151   -0.03273    0.09396
  7 Pd    0.14092   -0.00654    0.32181
  8 Pd   -0.02578    0.01187    0.02631
  9 Pd    0.10266   -0.11667    0.09077
 10 Pd    0.07495   -0.06006    0.08877
 11 Pd    0.05785   -0.07229    0.07629
 12 Au    0.17693   -0.17768   -0.14350
 13 Pd   -0.01288    0.01632   -0.09091
 14 Pd    0.01348   -0.13994   -0.14851
 15 Pd    0.13693   -0.15729   -0.00957
 16 Au   -0.02850    0.03433    0.12348
 17 Pd    0.24917    0.00562   -0.00232
 18 Pd   -0.10379   -0.00879    0.20898
 19 Pd    0.11218    0.11990    0.08571
 20 Au    0.00164    0.00028   -0.57310
 21 Au   -0.30310   -0.30795   -0.72221
 22 Au    0.30229    0.29851   -0.69230
 23 Au   -0.39180    0.55341    0.07661
 24 Au    0.40107   -0.23492    0.05373
 25 Au   -0.16436   -0.16966    0.38849
 26 Pd    0.13859    0.25978    0.18546
 27 Pd    0.04454    0.07962    0.19641
 28 Pd   -0.11576   -0.00172    0.23549
 29 Pd    0.01961   -0.00186   -0.22193
 30 Pd   -0.11742   -0.01737   -0.12023
 31 Pd   -0.07306    0.20278    0.05700
 32 Pd   -0.06274   -0.20335   -0.07268
 33 Pd   -0.12238   -0.38459   -0.07465
 34 Pd    0.00860    0.16359    0.05765
 35 Pd   -0.01836    0.13470    0.16962
 36 Pd   -0.12765   -0.26678    0.17305
 37 Pd    0.04022   -0.06114    0.17954
 38 Pd   -0.24739   -0.00389    0.19339
 39 Pd    0.12034    0.00021   -0.03170
 40 Pd   -0.13416    0.02362   -0.11749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007339    0.006251    9.992343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972315    2.013142   10.006505    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015155    2.016698   12.007128    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965760   -0.001464   11.998465    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000363    0.013360   14.013869    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979608    2.020406   14.013719    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985058    2.002174   16.025738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007748   -0.000654   16.048523    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985631    0.001187   18.024420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003922    1.993780   18.030866    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995704    4.004889   10.008877    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999442    6.009114   10.007629    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005902    5.998574   11.991097    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992369    4.012527   11.996356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989557    3.996901   13.996044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007349    6.000614   14.009938    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985359    6.019775   16.028690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018573    4.011457   16.016110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977830    4.010016   18.042687    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004875    6.028333   18.030361    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993821    4.010923   19.969927    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.968794   -0.030795    9.927779    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.012991    2.035298    9.930770    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.959924    2.060789   12.013108    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.022868   -0.023492   12.010820    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982668   -0.016966   14.049743    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996621    2.031425   14.029441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003558    2.013410   16.035983    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971186   -0.000172   16.039891    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001065   -0.000186   17.999597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971019    2.003710   18.009766    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991798    4.031173   10.005700    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976488    5.996007    9.992732    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986866    5.977883   11.997983    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983622    4.027254   12.011213    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997268    4.024365   14.027856    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969997    5.989664   14.028200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003126    6.010228   16.034296    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958022    4.010506   16.035681    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011138    4.010916   18.018620    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969346    6.018704   18.010041    ( 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 11:22:51  -131.788838  -1.38
iter:   2 11:23:49  -211.592787  -0.77  -1.64
iter:   3 11:24:47  -127.431551  -1.49  -1.22
iter:   4 11:25:44  -118.642571  -1.91  -1.82
iter:   5 11:26:42  -117.849848  -2.57  -2.22
iter:   6 11:27:40  -118.137998  -2.91  -2.37
iter:   7 11:28:39  -117.463502  -3.08  -2.25
iter:   8 11:29:37  -117.426776  -3.70  -2.68
iter:   9 11:30:35  -117.407563c -3.58  -2.78
iter:  10 11:31:33  -117.400722c -4.19  -2.95
iter:  11 11:32:31  -117.397825c -4.71  -3.03
iter:  12 11:33:30  -117.394275c -4.61  -3.11
iter:  13 11:34:29  -117.402759c -4.85  -3.28
iter:  14 11:35:31  -117.395399c -4.99  -3.16
iter:  15 11:36:33  -117.394287c -5.13  -3.35
iter:  16 11:37:33  -117.394079c -5.35  -3.56
iter:  17 11:38:35  -117.393673c -5.49  -3.68
iter:  18 11:39:36  -117.393624c -5.57  -3.78
iter:  19 11:40:36  -117.393367c -6.34  -3.93
iter:  20 11:41:38  -117.393730c -6.50  -4.01c
iter:  21 11:42:40  -117.393316c -6.15  -3.93
iter:  22 11:43:41  -117.393331c -6.68  -4.25c
iter:  23 11:44:41  -117.393361c -7.03  -4.38c
iter:  24 11:45:42  -117.393364c -6.95  -4.48c
iter:  25 11:46:43  -117.393435c -7.33  -4.64c
iter:  26 11:47:45  -117.393354c -7.73c -4.55c

Converged after 26 iterations.

Dipole moment: (-4.039527, 2.338812, 0.066843) |e|*Ang

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

Kinetic:       -191.847494
Potential:      +21.442532
External:        +0.000000
XC:             +56.979036
Entropy (-ST):   -2.182079
Local:           -2.876389
--------------------------
Free energy:   -118.484394
Extrapolated:  -117.393354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35447    1.41589
  0   304     -0.32531    1.28847
  0   305     -0.31003    1.21704
  0   306     -0.28345    1.08741

  1   303     -0.33656    1.33918
  1   304     -0.29585    1.14854
  1   305     -0.26683    1.00452
  1   306     -0.25684    0.95461


Fermi level: -0.26593

No gap

Forces in eV/Ang:
  0 Pd    0.06671    0.03427   -0.10010
  1 Pd   -0.06741    0.02659   -0.04981
  2 Pd   -0.06697    0.03675   -0.04279
  3 Pd    0.11898    0.00239   -0.00201
  4 Pd    0.06456   -0.04459    0.11773
  5 Pd    0.00196    0.01640    0.13267
  6 Au    0.05106    0.06358    0.13011
  7 Pd   -0.02899    0.00219    0.13654
  8 Pd   -0.02681    0.01199    0.07032
  9 Pd    0.03560   -0.09771    0.03396
 10 Pd    0.05851   -0.01249   -0.03167
 11 Pd    0.00316   -0.07148   -0.05517
 12 Au    0.04234   -0.06796    0.02199
 13 Pd   -0.08294    0.08135   -0.01409
 14 Pd    0.01716    0.02956    0.06836
 15 Pd   -0.04046   -0.05715    0.05198
 16 Au    0.04787   -0.06479   -0.00684
 17 Pd   -0.01095    0.00511    0.09274
 18 Pd   -0.11685   -0.00667    0.02654
 19 Pd    0.04617    0.09832    0.03703
 20 Au    0.02558    0.00137   -0.30193
 21 Au    0.00743    0.02878   -0.14630
 22 Au   -0.02427    0.00458   -0.17727
 23 Au    0.19997   -0.24797   -0.10251
 24 Au   -0.24593    0.16610   -0.10910
 25 Au    0.03300    0.08623   -0.14379
 26 Pd   -0.08059    0.00085   -0.04034
 27 Pd   -0.02406    0.02614    0.01102
 28 Pd    0.01383    0.00175    0.01116
 29 Pd    0.02610   -0.00183   -0.01699
 30 Pd   -0.04813   -0.00851    0.01126
 31 Pd   -0.01424    0.06145   -0.09194
 32 Pd   -0.03028   -0.07864   -0.05544
 33 Pd    0.00156    0.09423   -0.00667
 34 Pd    0.01841   -0.06147   -0.02713
 35 Pd   -0.00687    0.02243    0.13980
 36 Pd    0.02307   -0.05662    0.08589
 37 Pd   -0.02246   -0.04287    0.12605
 38 Pd    0.01024    0.00289    0.11931
 39 Pd    0.09793    0.00398    0.05022
 40 Pd   -0.06569    0.01063    0.01352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017675    0.010918    9.980616    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.961509    2.017274   10.002523    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013070    2.022519   12.003005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973053   -0.001480   11.997004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009222    0.011148   14.026579    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977287    2.024790   14.027947    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989773    2.008161   16.040881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007282   -0.000545   16.068424    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982396    0.002641   18.032165    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009448    1.981580   18.036009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003101    4.002518   10.007196    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000807    6.000423   10.003294    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.013459    5.988354   11.990793    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983560    4.021233   11.993267    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991575    3.997444   14.000446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005625    5.991878   14.015142    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989798    6.013692   16.030201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021917    4.012086   16.025659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963881    4.009168   18.049185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011665    6.040654   18.035729    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996495    4.011069   19.928408    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.964117   -0.033350    9.899676    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.015911    2.041134    9.900001    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.973566    2.045086   12.003883    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.004640   -0.010534   12.000503    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.983128   -0.011097   14.041852    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.990776    2.036180   14.028601    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001870    2.017543   16.040651    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970537   -0.000022   16.045275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004117   -0.000409   17.993853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963932    2.002517   18.008771    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989013    4.041171    9.997215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972230    5.984221    9.985693    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984828    5.980719   11.995952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985680    4.023836   12.009443    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996228    4.029104   14.045361    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970089    5.979016   14.040190    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001526    6.004697   16.050556    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.954637    4.010735   16.051493    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023428    4.011331   18.023244    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960143    6.020228   18.009328    ( 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 11:49:14  -123.837338  -2.07
iter:   2 11:50:15  -171.039824  -1.13  -1.82
iter:   3 11:51:14  -123.037171  -1.79  -1.37
iter:   4 11:52:13  -117.903571  -2.25  -1.97
iter:   5 11:53:13  -117.529421  -2.99  -2.48
iter:   6 11:54:13  -117.558367  -3.64  -2.73
iter:   7 11:55:13  -117.458988c -3.92  -2.69
iter:   8 11:56:14  -117.457163c -4.29  -3.03
iter:   9 11:57:15  -117.448353c -4.43  -3.01
iter:  10 11:58:16  -117.444622c -4.66  -3.22
iter:  11 11:59:17  -117.444088c -5.29  -3.36
iter:  12 12:00:18  -117.443645c -5.06  -3.44
iter:  13 12:01:21  -117.443048c -5.67  -3.49
iter:  14 12:02:24  -117.442630c -5.91  -3.75
iter:  15 12:03:28  -117.442061c -5.90  -3.68
iter:  16 12:04:30  -117.441984c -6.27  -3.98
iter:  17 12:05:33  -117.441866c -6.27  -3.91
iter:  18 12:06:36  -117.441970c -6.68  -4.27c
iter:  19 12:07:39  -117.441993c -7.12  -4.39c
iter:  20 12:08:42  -117.442202c -6.99  -4.43c
iter:  21 12:09:44  -117.442068c -7.16  -4.33c
iter:  22 12:10:46  -117.442097c -7.70c -4.60c

Converged after 22 iterations.

Dipole moment: (-4.333848, 1.418541, 0.068123) |e|*Ang

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

Kinetic:       -194.486154
Potential:      +23.584356
External:        +0.000000
XC:             +57.427750
Entropy (-ST):   -2.180211
Local:           -2.877943
--------------------------
Free energy:   -118.532203
Extrapolated:  -117.442097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35519    1.40904
  0   304     -0.32840    1.29177
  0   305     -0.31144    1.21242
  0   306     -0.28439    1.08024

  1   303     -0.33749    1.33276
  1   304     -0.29877    1.15116
  1   305     -0.27090    1.01297
  1   306     -0.26141    0.96556


Fermi level: -0.26830

No gap

Forces in eV/Ang:
  0 Pd    0.00003   -0.01105    0.00558
  1 Pd    0.02012    0.01869   -0.00948
  2 Pd   -0.07147   -0.05902    0.00530
  3 Pd    0.04694    0.01372   -0.01018
  4 Pd   -0.02873   -0.01953   -0.00143
  5 Pd    0.04413    0.00316    0.01026
  6 Au   -0.01519    0.02888    0.04770
  7 Pd   -0.00183   -0.01316   -0.00751
  8 Pd   -0.04650   -0.01598    0.06287
  9 Pd    0.02675   -0.07284    0.02478
 10 Pd    0.00670   -0.00094   -0.07036
 11 Pd   -0.00134   -0.01229   -0.06606
 12 Au   -0.12886    0.16006    0.01674
 13 Pd    0.11077   -0.09333    0.03717
 14 Pd   -0.01756   -0.01826    0.08549
 15 Pd    0.01906    0.02927    0.06048
 16 Au    0.02179   -0.02642    0.06228
 17 Pd   -0.04425    0.00463    0.14130
 18 Pd   -0.09630    0.01843    0.00191
 19 Pd   -0.00505    0.07628    0.01800
 20 Au    0.02321    0.00078   -0.11645
 21 Au    0.00702    0.02894   -0.09638
 22 Au   -0.03015   -0.00457   -0.10837
 23 Au    0.02655   -0.01888   -0.10797
 24 Au    0.00362    0.00239   -0.09967
 25 Au   -0.00443   -0.01117    0.00790
 26 Pd    0.00598   -0.01660    0.01855
 27 Pd   -0.01624   -0.02160   -0.01522
 28 Pd    0.03540    0.00469   -0.05606
 29 Pd    0.04188    0.01321    0.04818
 30 Pd   -0.02675   -0.02798    0.05218
 31 Pd   -0.01287   -0.02403   -0.02243
 32 Pd    0.01092   -0.00919    0.00843
 33 Pd    0.03864    0.06596    0.01205
 34 Pd   -0.03739   -0.04877   -0.03234
 35 Pd   -0.01343   -0.04338   -0.02531
 36 Pd    0.01836    0.04917   -0.01116
 37 Pd   -0.03188    0.05117   -0.00582
 38 Pd    0.05901   -0.02079    0.03273
 39 Pd    0.06949   -0.01581    0.05539
 40 Pd    0.00326    0.03154    0.05337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.023099    0.011894    9.975798    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.958261    2.021747    9.999903    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004579    2.018318   12.001923    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980765    0.000138   11.994785    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.010133    0.008381   14.032124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981062    2.027792   14.035595    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989827    2.014202   16.053848    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007498   -0.002149   16.077722    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975123    0.001364   18.043441    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015645    1.966702   18.041740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007523    4.001085    9.998190    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001508    5.994756    9.993595    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001706    6.002779   11.992064    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993286    4.013628   11.996074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990358    3.994790   14.012238    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007845    5.990926   14.024841    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.994304    6.007918   16.039110    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019075    4.012959   16.047266    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945403    4.011027   18.053236    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014542    6.056024   18.040701    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.000540    4.011230   19.893174    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.961536   -0.032319    9.872127    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.014864    2.044505    9.869941    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981037    2.038397   11.986870    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.998915   -0.005622   11.983928    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982031   -0.010673   14.041140    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989581    2.037415   14.031369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999330    2.017061   16.041727    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974085    0.000614   16.041811    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010711    0.001114   17.996250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956981    1.998465   18.014214    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985866    4.043533    9.990982    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971416    5.976976    9.983305    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988135    5.988332   11.996203    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982015    4.017071   12.004942    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994031    4.026458   14.050712    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.971807    5.979174   14.044879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997077    6.008293   16.057809    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.959288    4.008254   16.063366    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.037949    4.009565   18.031960    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955883    6.024895   18.015055    ( 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 12:12:15  -121.064902  -2.26
iter:   2 12:13:16  -153.348258  -1.36  -1.94
iter:   3 12:14:17  -121.097579  -1.98  -1.47
iter:   4 12:15:20  -117.710679  -2.44  -2.05
iter:   5 12:16:22  -117.515100  -3.23  -2.60
iter:   6 12:17:25  -117.536445c -3.80  -2.86
iter:   7 12:18:28  -117.480377c -4.34  -2.81
iter:   8 12:19:31  -117.480414c -4.39  -3.14
iter:   9 12:20:48  -117.472470c -4.67  -3.09
iter:  10 12:21:51  -117.470753c -5.13  -3.36
iter:  11 12:22:53  -117.469987c -5.44  -3.49
iter:  12 12:23:54  -117.469812c -5.35  -3.65
iter:  13 12:24:55  -117.470852c -5.67  -3.68
iter:  14 12:25:56  -117.469621c -6.00  -3.74
iter:  15 12:26:59  -117.469272c -5.99  -3.76
iter:  16 12:28:01  -117.469318c -6.43  -4.04c
iter:  17 12:29:04  -117.469296c -6.50  -4.20c
iter:  18 12:30:05  -117.469128c -6.61  -4.18c
iter:  19 12:31:06  -117.469088c -7.02  -4.52c
iter:  20 12:32:01  -117.469076c -7.35  -4.67c
iter:  21 12:32:55  -117.469160c -7.45c -4.73c

Converged after 21 iterations.

Dipole moment: (-4.320571, 1.180983, 0.067629) |e|*Ang

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

Kinetic:       -197.980929
Potential:      +26.510265
External:        +0.000000
XC:             +57.963001
Entropy (-ST):   -2.177579
Local:           -2.872707
--------------------------
Free energy:   -118.557950
Extrapolated:  -117.469160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35707    1.40196
  0   304     -0.33363    1.29936
  0   305     -0.31564    1.21544
  0   306     -0.28647    1.07286

  1   303     -0.34126    1.33367
  1   304     -0.30231    1.15103
  1   305     -0.27543    1.01779
  1   306     -0.26682    0.97478


Fermi level: -0.27187

No gap

Forces in eV/Ang:
  0 Pd   -0.00399   -0.00557   -0.00129
  1 Pd    0.02145    0.00302   -0.01245
  2 Pd   -0.02538   -0.02320    0.01000
  3 Pd    0.00876   -0.00020   -0.01518
  4 Pd   -0.02585    0.02121   -0.01054
  5 Pd    0.01673   -0.01517   -0.02165
  6 Au    0.00085   -0.05329    0.00705
  7 Pd   -0.02646    0.01563   -0.04898
  8 Pd   -0.04545   -0.00923    0.03987
  9 Pd    0.00584   -0.06264    0.01045
 10 Pd    0.00005    0.02538    0.00850
 11 Pd   -0.01979   -0.00000    0.00758
 12 Au    0.01067   -0.00822    0.01451
 13 Pd   -0.00823    0.00591    0.04298
 14 Pd    0.00338    0.01234   -0.01528
 15 Pd   -0.01149    0.00683   -0.00577
 16 Au   -0.01750    0.03343    0.04860
 17 Pd   -0.00180   -0.00701    0.10640
 18 Pd   -0.06144    0.01390    0.03697
 19 Pd   -0.01192    0.06088    0.02278
 20 Au    0.00182    0.00215    0.01940
 21 Au   -0.00022    0.00607   -0.05390
 22 Au   -0.00954   -0.00485   -0.06253
 23 Au    0.00254   -0.00213   -0.03748
 24 Au    0.00576    0.00982   -0.04552
 25 Au    0.01663    0.00159    0.01108
 26 Pd    0.00375   -0.03389    0.00653
 27 Pd    0.00392   -0.01363   -0.00712
 28 Pd    0.03317   -0.00253   -0.03720
 29 Pd    0.04853    0.01291    0.06150
 30 Pd   -0.01041   -0.04612    0.06153
 31 Pd   -0.00589   -0.02043   -0.01930
 32 Pd    0.00532    0.00240   -0.00764
 33 Pd    0.01265    0.02410   -0.00592
 34 Pd    0.00231   -0.01309   -0.01509
 35 Pd    0.00918   -0.02901   -0.02731
 36 Pd   -0.00386    0.03278   -0.01914
 37 Pd    0.01905    0.01064   -0.02846
 38 Pd   -0.01292    0.01159   -0.02930
 39 Pd    0.06061   -0.00603    0.00918
 40 Pd    0.01354    0.04331    0.04911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.026390    0.012277    9.971906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.958129    2.024568    9.996635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997853    2.014542   12.002301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985672    0.000690   11.991520    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008366    0.010145   14.034723    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984286    2.027637   14.037649    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990667    2.009855   16.062128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003954   -0.000540   16.077779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965504   -0.000166   18.054467    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019749    1.950337   18.046246    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010415    4.003678    9.995884    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999269    5.991210    9.990473    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000232    6.005172   11.994359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994346    4.013017   12.002565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990712    3.995459   14.014982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006946    5.989982   14.028433    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.994178    6.009561   16.049624    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018581    4.012404   16.071720    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927612    4.013527   18.061194    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015128    6.072346   18.046686    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.002717    4.011615   19.875662    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.959462   -0.031842    9.849094    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013945    2.046336    9.844382    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.985841    2.033808   11.973939    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.995220   -0.000669   11.969832    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.983838   -0.009574   14.041653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.988912    2.034161   14.033400    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998727    2.015708   16.042085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979824    0.000516   16.036417    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020475    0.003456   18.004622    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951693    1.990276   18.024582    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983351    4.043340    9.984697    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971123    5.972544    9.980160    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990677    5.994537   11.995059    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981312    4.012379   12.000943    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994322    4.022299   14.051797    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.971768    5.981860   14.046008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997898    6.010186   16.059255    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958381    4.008993   16.066353    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053914    4.008128   18.037170    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954609    6.032977   18.023831    ( 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 12:34:25  -118.188108  -2.53
iter:   2 12:35:31  -123.137263  -2.20  -2.28
iter:   3 12:36:38  -118.068302  -2.54  -1.90
iter:   4 12:37:44  -117.506916  -3.34  -2.39
iter:   5 12:38:46  -117.494261  -3.96  -3.05
iter:   6 12:39:46  -117.486212c -4.71  -3.05
iter:   7 12:40:47  -117.483354c -4.93  -3.28
iter:   8 12:41:48  -117.481803c -4.87  -3.40
iter:   9 12:42:49  -117.481055c -5.35  -3.55
iter:  10 12:43:49  -117.482209c -5.75  -3.65
iter:  11 12:44:51  -117.481152c -5.97  -3.64
iter:  12 12:45:51  -117.481245c -5.76  -3.86
iter:  13 12:46:51  -117.481136c -6.40  -3.84
iter:  14 12:47:51  -117.480940c -6.31  -4.01c
iter:  15 12:48:51  -117.480907c -6.45  -4.18c
iter:  16 12:49:52  -117.480773c -7.04  -4.31c
iter:  17 12:50:53  -117.480852c -7.02  -4.30c
iter:  18 12:51:54  -117.480807c -7.27  -4.45c
iter:  19 12:52:55  -117.480749c -7.32  -4.52c
iter:  20 12:53:55  -117.480747c -7.76c -4.71c

Converged after 20 iterations.

Dipole moment: (-4.109415, 0.655511, 0.065645) |e|*Ang

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

Kinetic:       -201.045610
Potential:      +29.038671
External:        +0.000000
XC:             +58.497467
Entropy (-ST):   -2.174351
Local:           -2.884098
--------------------------
Free energy:   -118.567922
Extrapolated:  -117.480747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35928    1.39161
  0   304     -0.34048    1.30924
  0   305     -0.32206    1.22375
  0   306     -0.28943    1.06437

  1   303     -0.34596    1.33381
  1   304     -0.30684    1.15033
  1   305     -0.27921    1.01336
  1   306     -0.27300    0.98229


Fermi level: -0.27654

No gap

Forces in eV/Ang:
  0 Pd   -0.00915   -0.00519    0.00917
  1 Pd    0.00869    0.00300    0.00637
  2 Pd    0.01537    0.00378   -0.01184
  3 Pd   -0.01439   -0.00117   -0.01279
  4 Pd   -0.01435    0.00619   -0.04980
  5 Pd   -0.00547    0.00263   -0.02935
  6 Au   -0.00979    0.00493   -0.00297
  7 Pd    0.01134   -0.00332   -0.03915
  8 Pd   -0.02389    0.00280    0.02721
  9 Pd   -0.00553   -0.01316    0.01613
 10 Pd   -0.01047    0.00608    0.03642
 11 Pd   -0.00652    0.01187    0.03522
 12 Au    0.01171   -0.01085    0.00566
 13 Pd   -0.00556    0.00053    0.01032
 14 Pd    0.00324   -0.00397    0.00670
 15 Pd   -0.00377    0.00081    0.00210
 16 Au   -0.01434    0.01029    0.00262
 17 Pd   -0.00180   -0.00384    0.03086
 18 Pd   -0.01510   -0.00858    0.02553
 19 Pd    0.00391    0.02145    0.01464
 20 Au   -0.00240   -0.00159    0.04025
 21 Au   -0.00542   -0.01219   -0.01167
 22 Au    0.01120    0.00231   -0.01347
 23 Au   -0.02039    0.02268    0.00315
 24 Au    0.02173   -0.01712   -0.01554
 25 Au    0.00576   -0.00135   -0.00610
 26 Pd    0.00987   -0.00915   -0.00995
 27 Pd    0.01591   -0.01098    0.01457
 28 Pd   -0.00951   -0.00238    0.00426
 29 Pd    0.02085   -0.00355    0.01545
 30 Pd    0.01552   -0.02770    0.02178
 31 Pd   -0.00763   -0.01014    0.00891
 32 Pd    0.00574    0.01410    0.00057
 33 Pd   -0.00180   -0.01518   -0.01977
 34 Pd    0.00408    0.00517   -0.00661
 35 Pd   -0.00194   -0.00799   -0.02700
 36 Pd    0.00363    0.01208   -0.04096
 37 Pd    0.01140    0.00402   -0.01133
 38 Pd    0.00087   -0.00144   -0.04381
 39 Pd    0.00741    0.00541   -0.00194
 40 Pd    0.00539    0.03038    0.02604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.025921    0.011802    9.972102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959012    2.025400    9.996674    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998088    2.014410   12.000787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985485    0.000690   11.989638    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006609    0.010720   14.029788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984297    2.027918   14.035127    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989834    2.010313   16.063501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004611   -0.000762   16.073654    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961294   -0.000037   18.059491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019803    1.946184   18.048851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009801    4.004674    9.999371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.998216    5.991826    9.993637    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001035    6.004574   11.995542    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993854    4.013034   12.004673    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991139    3.995236   14.016802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006198    5.989899   14.029574    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992816    6.010540   16.051322    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017952    4.011928   16.079201    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922883    4.012877   18.065120    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015778    6.077467   18.049292    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.002902    4.011486   19.876741    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.958826   -0.032774    9.844364    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.014728    2.046648    9.838934    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.985315    2.034334   11.971828    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.995927   -0.001136   11.965428    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.984961   -0.009137   14.040140    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989541    2.032491   14.032262    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000300    2.014265   16.043693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979681    0.000255   16.035962    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024336    0.003369   18.007660    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.952604    1.985943   18.028676    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982094    4.042215    9.984428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971690    5.973368    9.979663    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990998    5.994436   11.992688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981645    4.011852   11.999417    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994064    4.020734   14.049249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.972433    5.983665   14.041650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999077    6.010905   16.058567    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958780    4.008857   16.062188    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057339    4.008542   18.038027    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954869    6.037626   18.028239    ( 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 12:55:23  -117.686769  -3.37
iter:   2 12:56:25  -121.617207  -2.53  -2.53
iter:   3 12:57:26  -117.611969  -2.98  -1.95
iter:   4 12:58:26  -117.491984  -3.78  -2.75
iter:   5 12:59:29  -117.485356c -4.45  -3.32
iter:   6 13:00:31  -117.484830c -5.33  -3.43
iter:   7 13:01:32  -117.483939c -5.63  -3.72
iter:   8 13:02:33  -117.483559c -5.71  -3.89
iter:   9 13:03:36  -117.483592c -6.14  -4.01c
iter:  10 13:04:37  -117.483803c -6.37  -4.19c
iter:  11 13:05:39  -117.483509c -6.79  -4.18c
iter:  12 13:06:42  -117.483690c -6.85  -4.33c
iter:  13 13:07:44  -117.483561c -7.05  -4.35c
iter:  14 13:08:46  -117.483552c -7.21  -4.64c
iter:  15 13:09:49  -117.483519c -7.50c -4.74c

Converged after 15 iterations.

Dipole moment: (-3.969622, 0.714172, 0.064199) |e|*Ang

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

Kinetic:       -202.075237
Potential:      +29.901934
External:        +0.000000
XC:             +58.661231
Entropy (-ST):   -2.173831
Local:           -2.884532
--------------------------
Free energy:   -118.570435
Extrapolated:  -117.483519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36106    1.38841
  0   304     -0.34418    1.31449
  0   305     -0.32519    1.22656
  0   306     -0.29200    1.06454

  1   303     -0.34894    1.33578
  1   304     -0.30918    1.14938
  1   305     -0.28056    1.00741
  1   306     -0.27471    0.97815


Fermi level: -0.27908

No gap

Forces in eV/Ang:
  0 Pd   -0.00158   -0.00391   -0.00777
  1 Pd   -0.00057    0.00253   -0.00802
  2 Pd    0.01092    0.00800   -0.01043
  3 Pd   -0.00520   -0.00068   -0.00654
  4 Pd   -0.00365    0.00798   -0.01480
  5 Pd   -0.00833    0.00122   -0.00357
  6 Au    0.00148   -0.01139   -0.00440
  7 Pd   -0.00027    0.00373   -0.00473
  8 Pd   -0.00056    0.00372    0.01359
  9 Pd   -0.00448   -0.01009    0.01398
 10 Pd   -0.00442    0.00218    0.01196
 11 Pd   -0.00368    0.00452    0.01145
 12 Au    0.00651   -0.01051    0.00205
 13 Pd   -0.00285    0.00258   -0.00114
 14 Pd    0.00235   -0.00406   -0.00058
 15 Pd    0.00602   -0.00171    0.00119
 16 Au   -0.00830    0.01054    0.00301
 17 Pd    0.00665   -0.00105    0.00133
 18 Pd   -0.00876   -0.00191    0.02075
 19 Pd    0.00153    0.01000    0.01296
 20 Au   -0.00120    0.00054    0.01990
 21 Au   -0.00480   -0.00770   -0.00854
 22 Au    0.00785    0.00263   -0.00781
 23 Au   -0.00645    0.00821    0.00346
 24 Au    0.00510   -0.00437   -0.01102
 25 Au    0.00078   -0.00429   -0.01238
 26 Pd    0.00769   -0.00315   -0.01302
 27 Pd    0.00567   -0.00015    0.01024
 28 Pd   -0.00216   -0.00234   -0.00135
 29 Pd   -0.00285   -0.00410    0.01120
 30 Pd    0.01107   -0.00273    0.01562
 31 Pd   -0.00488   -0.00051   -0.00344
 32 Pd    0.00521    0.00419   -0.01173
 33 Pd   -0.00584   -0.01323   -0.00894
 34 Pd    0.00192    0.00346   -0.00302
 35 Pd   -0.00400    0.00485   -0.00334
 36 Pd   -0.00297    0.00047   -0.01939
 37 Pd    0.01056   -0.00528   -0.00522
 38 Pd   -0.00728    0.00487   -0.00570
 39 Pd    0.00598    0.00477    0.00097
 40 Pd    0.00294    0.00302    0.01604

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.457    18.457   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.836   104.836   1.2% |
Hamiltonian:                                15.249     0.076   0.0% |
 Atomic:                                     3.698     2.598   0.0% |
  XC Correction:                             1.100     1.100   0.0% |
 Calculate atomic Hamiltonians:              7.735     7.735   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.658     3.658   0.0% |
LCAO initialization:                        82.905     0.411   0.0% |
 LCAO eigensolver:                           7.005     0.001   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.343     0.343   0.0% |
  Potential matrix:                          6.499     6.499   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              73.728    73.728   0.9% |
 Set positions (LCAO WFS):                   1.761     0.370   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.950     0.950   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.669     0.669   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                8130.247   285.995   3.4% ||
 Davidson:                                6944.978  1443.311  17.2% |------|
  Apply H:                                 591.279   577.850   6.9% |--|
   HMM T:                                   13.428    13.428   0.2% |
  Subspace diag:                          1155.466     0.039   0.0% |
   calc_h_matrix:                          812.659   211.810   2.5% ||
    Apply H:                               600.850   586.612   7.0% |--|
     HMM T:                                 14.238    14.238   0.2% |
   diagonalize:                             19.179    19.179   0.2% |
   rotate_psi:                             323.589   323.589   3.9% |-|
  calc. matrices:                         2497.541  1328.010  15.8% |-----|
   Apply H:                               1169.531  1142.850  13.6% |----|
    HMM T:                                  26.681    26.681   0.3% |
  diagonalize:                             592.138   592.138   7.1% |--|
  rotate_psi:                              665.243   665.243   7.9% |--|
 Density:                                  538.880     0.009   0.0% |
  Atomic density matrices:                   1.788     1.788   0.0% |
  Mix:                                     202.901   202.901   2.4% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          334.031   334.024   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              332.636     1.831   0.0% |
  Atomic:                                   68.065    44.047   0.5% |
   XC Correction:                           24.018    24.018   0.3% |
  Calculate atomic Hamiltonians:           177.546   177.546   2.1% ||
  Communicate:                               0.051     0.051   0.0% |
  Poisson:                                   1.258     1.258   0.0% |
  XC 3D grid:                               83.885    83.885   1.0% |
 Orthonormalize:                            27.757     0.003   0.0% |
  calc_s_matrix:                             4.716     4.716   0.1% |
  inverse-cholesky:                          0.378     0.378   0.0% |
  projections:                              15.184    15.184   0.2% |
  rotate_psi_s:                              7.477     7.477   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.180    41.180   0.5% |
-------------------------------------------------------------------
Total:                                              8393.584 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:10:07 2023
