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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 10:18:56 2023
Arch:   x86_64
Pid:    91955
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: 182.45 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      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 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 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     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 Au     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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 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 10:21:02  -153.344276
iter:   2 10:21:46  -149.394120  -1.22  -1.20
iter:   3 10:22:28  -151.246520  -1.53  -1.24
iter:   4 10:23:12  -138.874874  -1.49  -1.23
iter:   5 10:23:54  -128.629404  -0.76  -1.30
iter:   6 10:24:36  -124.494941  -1.34  -1.58
iter:   7 10:25:20  -120.924669  -2.02  -1.76
iter:   8 10:26:03  -118.934383  -1.95  -1.83
iter:   9 10:26:48  -119.704000  -2.37  -1.98
iter:  10 10:27:31  -118.299861  -2.46  -1.99
iter:  11 10:28:16  -118.171975  -3.08  -2.18
iter:  12 10:28:59  -117.849154  -2.55  -2.21
iter:  13 10:29:42  -117.784107  -3.31  -2.33
iter:  14 10:30:27  -117.755267c -3.20  -2.48
iter:  15 10:31:10  -117.784873c -3.74  -2.53
iter:  16 10:31:54  -117.705966c -3.77  -2.55
iter:  17 10:32:37  -117.682927c -3.95  -2.78
iter:  18 10:33:22  -117.682247c -4.08  -2.98
iter:  19 10:34:04  -117.680406c -4.82  -3.15
iter:  20 10:34:47  -117.677513c -4.96  -3.22
iter:  21 10:35:32  -117.679704c -5.38  -3.35
iter:  22 10:36:15  -117.676294c -5.14  -3.32
iter:  23 10:36:59  -117.676294c -5.92  -3.44
iter:  24 10:37:39  -117.675846c -5.67  -3.55
iter:  25 10:38:15  -117.675816c -5.47  -3.58
iter:  26 10:38:50  -117.676157c -5.95  -3.68
iter:  27 10:39:25  -117.675782c -6.12  -3.72
iter:  28 10:40:01  -117.676541c -6.14  -3.77
iter:  29 10:40:36  -117.675784c -6.35  -3.76
iter:  30 10:41:12  -117.675893c -6.75  -3.85
iter:  31 10:41:47  -117.675724c -6.49  -3.89
iter:  32 10:42:23  -117.675408c -6.38  -3.99
iter:  33 10:42:59  -117.675646c -6.96  -4.07c
iter:  34 10:43:34  -117.675512c -6.91  -4.26c
iter:  35 10:44:10  -117.675731c -6.64  -4.34c
iter:  36 10:44:46  -117.675627c -7.74c -4.52c

Converged after 36 iterations.

Dipole moment: (-3.215232, -0.088869, 0.016689) |e|*Ang

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

Kinetic:       -192.436070
Potential:      +20.746490
External:        +0.000000
XC:             +57.946281
Entropy (-ST):   -2.221046
Local:           -2.821806
--------------------------
Free energy:   -118.786150
Extrapolated:  -117.675627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37571    1.49982
  0   304     -0.35044    1.39923
  0   305     -0.32296    1.27785
  0   306     -0.28985    1.11924

  1   303     -0.30992    1.21664
  1   304     -0.28715    1.10591
  1   305     -0.25247    0.93297
  1   306     -0.22087    0.77860


Fermi level: -0.26589

No gap

Forces in eV/Ang:
  0 Pd    0.01236    0.00273    0.23499
  1 Pd    0.07630   -0.22648    0.07214
  2 Pd   -0.11742   -0.28266    0.05514
  3 Pd    0.00633    0.00297   -0.10183
  4 Pd    0.00193   -0.00006   -0.31351
  5 Pd   -0.13233   -0.01579   -0.15417
  6 Pd   -0.04625    0.25500   -0.26265
  7 Au   -0.17921   -0.17520   -0.18051
  8 Au   -0.02339    0.00761    0.64416
  9 Pd   -0.00117    0.01536    0.33399
 10 Au   -0.19447   -0.00124   -0.48453
 11 Pd    0.08201    0.22541    0.06506
 12 Pd   -0.12211    0.28078    0.08566
 13 Au    0.21815   -0.00054    0.04785
 14 Pd   -0.11097   -0.00737    0.12124
 15 Pd   -0.00327    0.02074   -0.01059
 16 Pd   -0.05084   -0.24038   -0.25673
 17 Pd    0.04658    0.12139   -0.15144
 18 Au   -0.31569   -0.00649    0.38690
 19 Pd    0.12031   -0.02038    0.20104
 20 Au    0.13702   -0.00108   -0.48108
 21 Pd   -0.00639   -0.00634    0.23945
 22 Pd   -0.07922   -0.07889    0.19959
 23 Pd    0.12778   -0.12613   -0.09003
 24 Pd   -0.01077    0.00346   -0.11202
 25 Pd    0.00030   -0.12816   -0.48030
 26 Pd    0.13086    0.13229   -0.31901
 27 Au    0.03075    0.55994   -0.10264
 28 Au    0.17254   -0.16933   -0.24620
 29 Au    0.02882   -0.18228    0.81637
 30 Pd    0.01407    0.14151    0.13773
 31 Pd    0.13268    0.00491    0.10779
 32 Pd   -0.08543    0.07851    0.19244
 33 Pd    0.12561    0.12206   -0.06871
 34 Pd   -0.15856   -0.00201    0.06423
 35 Pd    0.13557    0.12846   -0.01300
 36 Pd    0.00367   -0.12486   -0.18178
 37 Pd    0.03529   -0.39791   -0.12082
 38 Pd   -0.00257    0.11624    0.04467
 39 Pd    0.12775    0.12670    0.08210
 40 Pd   -0.11196   -0.15251    0.01156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989445    0.000273   10.023499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001286    1.982800   10.007214    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976467    1.977181   12.010961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994289    0.000297   11.995264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988402   -0.000006   13.979544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980423    2.003869   13.995478    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983584    2.030947   15.990077    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.975735   -0.017520   15.998291    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.985870    0.000761   18.086205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993539    2.006984   18.055188    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.968762    4.010771    9.951547    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001858    6.038883   10.006506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975998    6.044420   12.014013    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015471    4.010840   12.010232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977112    4.010158   14.023019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993329    6.018416   14.009836    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983126    5.992304   15.990670    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998314    4.023034   16.001198    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.956640    4.010246   18.060480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005687    6.014304   18.041894    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.007359    4.010786   19.979129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998465   -0.000634   10.023945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974840    1.997558   10.019959    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011881    1.992834   11.996444    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981685    0.000346   11.994245    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999134   -0.012816   13.962864    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995848    2.018676   13.978994    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002179    2.061441   16.006078    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.000016   -0.016933   15.991723    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001986   -0.018228   18.103427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984169    2.019598   18.035562    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012372    4.011386   10.010779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974218    6.024193   10.019244    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011665    6.028548   11.998577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966906    4.010694   12.011871    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012661    4.023741   14.009595    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983129    6.003856   13.992717    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002633    5.976551   16.004261    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982505    4.022519   16.020809    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011879    4.023564   18.029999    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971565    6.001091   18.022945    ( 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 10:46:07  -132.721554  -1.36
iter:   2 10:47:04  -194.477473  -0.86  -1.64
iter:   3 10:48:02  -125.444825  -1.54  -1.29
iter:   4 10:48:57  -118.656306  -2.01  -1.86
iter:   5 10:49:54  -118.176831  -2.71  -2.29
iter:   6 10:50:52  -118.015763  -2.94  -2.45
iter:   7 10:51:47  -117.972310c -3.47  -2.59
iter:   8 10:52:42  -118.062345c -3.51  -2.69
iter:   9 10:53:40  -117.928596c -3.96  -2.57
iter:  10 10:54:36  -117.929209c -4.53  -2.95
iter:  11 10:55:31  -117.922136c -4.60  -3.00
iter:  12 10:56:27  -117.920021c -4.60  -3.12
iter:  13 10:57:24  -117.919279c -4.73  -3.26
iter:  14 10:58:19  -117.918803c -5.23  -3.36
iter:  15 10:59:14  -117.921881c -4.82  -3.47
iter:  16 11:00:11  -117.917728c -5.49  -3.49
iter:  17 11:01:07  -117.917980c -5.76  -3.62
iter:  18 11:02:03  -117.917729c -6.12  -3.98
iter:  19 11:02:59  -117.917994c -6.21  -4.01c
iter:  20 11:03:54  -117.917901c -6.46  -4.14c
iter:  21 11:04:37  -117.917956c -6.71  -4.27c
iter:  22 11:05:23  -117.917935c -6.91  -4.36c
iter:  23 11:06:09  -117.917807c -6.91  -4.48c
iter:  24 11:06:54  -117.918065c -7.33  -4.53c
iter:  25 11:07:40  -117.917916c -7.56c -4.52c

Converged after 25 iterations.

Dipole moment: (-2.654814, 2.827856, 0.010115) |e|*Ang

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

Kinetic:       -200.797601
Potential:      +27.854526
External:        +0.000000
XC:             +58.980053
Entropy (-ST):   -2.216646
Local:           -2.846571
--------------------------
Free energy:   -119.026239
Extrapolated:  -117.917916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38110    1.49703
  0   304     -0.35636    1.39833
  0   305     -0.33047    1.28413
  0   306     -0.29412    1.11000

  1   303     -0.31045    1.18975
  1   304     -0.29584    1.11846
  1   305     -0.25252    0.90274
  1   306     -0.22652    0.77627


Fermi level: -0.27203

No gap

Forces in eV/Ang:
  0 Pd   -0.00220   -0.00307    0.07501
  1 Pd   -0.00175   -0.05788    0.06990
  2 Pd    0.01908    0.10007   -0.10190
  3 Pd    0.01520   -0.01318   -0.01110
  4 Pd   -0.01232   -0.01111   -0.10160
  5 Pd    0.01745   -0.02329   -0.07471
  6 Pd    0.00222    0.01601    0.03850
  7 Au    0.10027    0.05703    0.15967
  8 Au   -0.03391   -0.00262    0.20976
  9 Pd    0.01305   -0.13581   -0.02578
 10 Au   -0.02888    0.00491   -0.09754
 11 Pd    0.00031    0.05625    0.07035
 12 Pd    0.01453   -0.10356   -0.04475
 13 Au   -0.11856    0.01742   -0.11433
 14 Pd    0.00214    0.02007   -0.14991
 15 Pd   -0.00000   -0.01913   -0.12387
 16 Pd   -0.00109   -0.05217    0.04797
 17 Pd   -0.11378    0.03984    0.06231
 18 Au   -0.13796    0.01505    0.15799
 19 Pd    0.00277    0.07424   -0.01504
 20 Au    0.12067    0.01065   -0.14238
 21 Pd    0.00493   -0.00813    0.06880
 22 Pd   -0.01871   -0.02780    0.08207
 23 Pd    0.00731   -0.00610    0.01144
 24 Pd   -0.01603   -0.01182   -0.03359
 25 Pd    0.01188    0.03617   -0.02726
 26 Pd   -0.02619   -0.00181   -0.08011
 27 Au   -0.00387   -0.21871    0.04589
 28 Au   -0.10867    0.05590    0.04499
 29 Au    0.04027    0.00014    0.15538
 30 Pd   -0.05143   -0.05969   -0.01193
 31 Pd    0.06403    0.00769    0.04173
 32 Pd   -0.02179    0.02687    0.08272
 33 Pd    0.00829    0.00049   -0.03438
 34 Pd    0.06752    0.01414   -0.06498
 35 Pd    0.04002    0.04314   -0.14496
 36 Pd   -0.00041   -0.02679   -0.12223
 37 Pd    0.00850    0.07612    0.00293
 38 Pd    0.07821    0.03376    0.02954
 39 Pd    0.12062    0.06463    0.07537
 40 Pd   -0.05255    0.01114   -0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989385   -0.000020   10.035035    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002201    1.973245   10.015839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976837    1.983944   12.000707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996029   -0.001090   11.992587    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987094   -0.001211   13.963988    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980401    2.001114   13.985144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983156    2.036374   15.990452    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984017   -0.013871   16.012996    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981853    0.000587   18.118277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994938    1.992476   18.057225    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.962816    4.011286    9.933956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003078    6.048246   10.015078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975807    6.037251   12.010399    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005769    4.012721   11.998524    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975739    4.012229   14.008515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993282    6.016641   13.996248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982272    5.983168   15.992157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986648    4.029111   16.005765    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.937109    4.011784   18.083214    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007728    6.022061   18.043172    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.022430    4.011926   19.956724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998907   -0.001607   10.034873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971665    1.993401   10.031749    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014523    1.990347   11.996382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979791   -0.000886   11.988981    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000426   -0.010748   13.952957    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994901    2.020394   13.965689    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002205    2.045823   16.009570    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.990727   -0.013321   15.993039    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.006770   -0.020851   18.132092    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978794    2.015171   18.036262    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021237    4.012291   10.016865    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970619    6.028243   10.031000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014382    6.030367   11.993853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971934    4.012199   12.005753    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018963    4.030279   13.993685    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983137    5.999144   13.976830    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004065    5.979048   16.002830    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990950    4.027863   16.024659    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026810    4.032407   18.039362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964246    6.000092   18.022733    ( 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 11:08:49  -122.776294  -2.11
iter:   2 11:09:33  -154.575226  -1.29  -1.88
iter:   3 11:10:17  -121.530670  -1.96  -1.47
iter:   4 11:11:02  -118.232556  -2.44  -2.06
iter:   5 11:11:46  -118.018278  -3.16  -2.54
iter:   6 11:12:29  -117.995619c -3.63  -2.78
iter:   7 11:13:09  -117.980351c -4.33  -2.93
iter:   8 11:13:50  -117.974859c -4.43  -3.02
iter:   9 11:14:31  -117.970092c -4.57  -3.07
iter:  10 11:15:11  -117.966559c -4.99  -3.23
iter:  11 11:15:56  -117.964752c -5.37  -3.37
iter:  12 11:16:42  -117.963601c -5.34  -3.55
iter:  13 11:17:27  -117.966339c -5.66  -3.74
iter:  14 11:18:12  -117.963292c -5.74  -3.61
iter:  15 11:18:57  -117.963361c -5.99  -3.68
iter:  16 11:19:42  -117.963595c -6.25  -4.00
iter:  17 11:20:28  -117.963582c -6.41  -4.17c
iter:  18 11:21:14  -117.963600c -6.57  -4.20c
iter:  19 11:22:00  -117.963292c -6.71  -4.34c
iter:  20 11:22:47  -117.963443c -7.34  -4.51c
iter:  21 11:23:34  -117.963279c -7.44c -4.58c

Converged after 21 iterations.

Dipole moment: (-2.441664, 2.752253, 0.003554) |e|*Ang

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

Kinetic:       -202.204698
Potential:      +28.961593
External:        +0.000000
XC:             +59.228094
Entropy (-ST):   -2.214133
Local:           -2.841201
--------------------------
Free energy:   -119.070346
Extrapolated:  -117.963279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38659    1.50323
  0   304     -0.35803    1.38916
  0   305     -0.33678    1.29549
  0   306     -0.29765    1.10848

  1   303     -0.31220    1.17972
  1   304     -0.29879    1.11414
  1   305     -0.25354    0.88884
  1   306     -0.23062    0.77756


Fermi level: -0.27586

No gap

Forces in eV/Ang:
  0 Pd   -0.00895   -0.01065    0.01939
  1 Pd    0.00484   -0.01485    0.02026
  2 Pd    0.01951    0.07198   -0.05975
  3 Pd   -0.00628   -0.00657    0.03493
  4 Pd    0.00151   -0.00775    0.04919
  5 Pd    0.02409    0.00876    0.00600
  6 Pd    0.00108   -0.04646    0.03828
  7 Au   -0.03258   -0.01044    0.03592
  8 Au   -0.05482   -0.02044    0.06928
  9 Pd   -0.00282   -0.04970   -0.03806
 10 Au   -0.00967    0.00862   -0.08654
 11 Pd   -0.00753    0.01560    0.01271
 12 Pd    0.01729   -0.06815   -0.06336
 13 Au   -0.03862   -0.01164   -0.09771
 14 Pd    0.01528   -0.01286   -0.06524
 15 Pd    0.00630    0.02632   -0.00630
 16 Pd    0.00081    0.09045    0.04155
 17 Pd    0.00416   -0.03119    0.05119
 18 Au   -0.04463   -0.00854    0.11290
 19 Pd   -0.02407    0.05344   -0.03480
 20 Au    0.08764   -0.00110   -0.06636
 21 Pd    0.00432    0.00104   -0.00859
 22 Pd   -0.00885   -0.01415    0.00968
 23 Pd   -0.03634    0.05248    0.01768
 24 Pd    0.02031   -0.00335    0.02012
 25 Pd   -0.00669    0.00378    0.03693
 26 Pd   -0.01154   -0.00507    0.01623
 27 Au   -0.02034    0.01193   -0.00285
 28 Au    0.03518   -0.00375    0.01868
 29 Au    0.03998   -0.00678    0.11561
 30 Pd   -0.03323   -0.05416   -0.00656
 31 Pd    0.02128   -0.00237    0.01756
 32 Pd    0.00381    0.01489    0.00362
 33 Pd   -0.03301   -0.03180   -0.00423
 34 Pd    0.05775   -0.00579   -0.07138
 35 Pd   -0.02897   -0.03884    0.00393
 36 Pd    0.01234    0.04055   -0.00276
 37 Pd   -0.01320    0.04359   -0.02467
 38 Pd   -0.02110   -0.03902   -0.03487
 39 Pd    0.08138   -0.00434   -0.03810
 40 Pd   -0.01267    0.06324    0.01019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988220   -0.001545   10.042870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003562    1.966756   10.021944    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978997    1.994562   11.989360    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995821   -0.002444   11.995843    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986852   -0.002676   13.963599    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982965    2.001255   13.981565    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982916    2.033303   15.994402    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981592   -0.014902   16.022040    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.972943   -0.002191   18.142086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995038    1.980799   18.054510    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958445    4.012621    9.913681    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002907    6.054764   10.020111    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977448    6.026999   12.001034    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.998297    4.011805   11.981514    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976753    4.011178   13.995284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994097    6.019678   13.990610    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981823    5.990952   15.996966    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983382    4.027644   16.013485    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.922672    4.011134   18.108336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005809    6.031866   18.039953    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.040198    4.012169   19.937511    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999610   -0.001838   10.038745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968960    1.989642   10.038183    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011196    1.995913   11.998285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981816   -0.001749   11.989288    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999976   -0.010173   13.952030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.993685    2.020985   13.961612    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999629    2.044853   16.009877    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.993116   -0.013433   15.994759    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.013976   -0.023611   18.161842    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972513    2.007050   18.036324    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.027874    4.012312   10.021904    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969443    6.032063   10.036569    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011520    6.027337   11.991286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980663    4.011933   11.994325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017945    4.027976   13.988605    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984823    6.002332   13.969994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002964    5.983762   15.998388    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991034    4.025058   16.021526    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043638    4.035551   18.037906    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959415    6.007492   18.024092    ( 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 11:24:45  -120.264748  -2.42
iter:   2 11:25:31  -140.811590  -1.57  -2.03
iter:   3 11:26:19  -119.999034  -2.18  -1.58
iter:   4 11:27:06  -118.117783  -2.70  -2.15
iter:   5 11:27:53  -118.009382  -3.45  -2.71
iter:   6 11:28:40  -117.994421c -3.96  -2.99
iter:   7 11:29:27  -117.989527c -4.74  -3.14
iter:   8 11:30:14  -117.987128c -4.60  -3.25
iter:   9 11:31:01  -117.986235c -5.00  -3.35
iter:  10 11:31:47  -117.984832c -5.53  -3.49
iter:  11 11:32:34  -117.984482c -5.57  -3.62
iter:  12 11:33:21  -117.983166c -5.67  -3.82
iter:  13 11:34:08  -117.984244c -6.11  -3.77
iter:  14 11:34:56  -117.983463c -6.39  -3.96
iter:  15 11:35:42  -117.983517c -6.41  -4.01c
iter:  16 11:36:29  -117.983852c -6.45  -4.18c
iter:  17 11:37:16  -117.983709c -6.58  -4.17c
iter:  18 11:38:02  -117.983643c -6.94  -4.26c
iter:  19 11:38:49  -117.983355c -7.06  -4.43c
iter:  20 11:39:36  -117.983457c -7.73c -4.72c

Converged after 20 iterations.

Dipole moment: (-2.248488, 3.275680, -0.001325) |e|*Ang

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

Kinetic:       -203.617212
Potential:      +30.095206
External:        +0.000000
XC:             +59.476234
Entropy (-ST):   -2.211485
Local:           -2.831943
--------------------------
Free energy:   -119.089199
Extrapolated:  -117.983457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39093    1.50259
  0   304     -0.36212    1.38738
  0   305     -0.34204    1.29887
  0   306     -0.30360    1.11560

  1   303     -0.31418    1.16739
  1   304     -0.30125    1.10396
  1   305     -0.25717    0.88447
  1   306     -0.23613    0.78228


Fermi level: -0.28038

No gap

Forces in eV/Ang:
  0 Pd   -0.00420   -0.00350   -0.01147
  1 Pd    0.00706   -0.01152   -0.03254
  2 Pd    0.00630   -0.00609    0.00281
  3 Pd   -0.01818    0.00928    0.03694
  4 Pd    0.01295    0.01814    0.01285
  5 Pd   -0.01438    0.01422    0.02324
  6 Pd    0.00002   -0.00434    0.03356
  7 Au   -0.01070    0.00780   -0.00204
  8 Au   -0.03527   -0.00414    0.02698
  9 Pd   -0.00538   -0.01359   -0.01832
 10 Au    0.00258    0.00330   -0.09340
 11 Pd   -0.00315    0.00585   -0.03869
 12 Pd    0.01210   -0.00484   -0.01882
 13 Au    0.01188    0.00311   -0.01803
 14 Pd    0.02262    0.00169    0.03871
 15 Pd   -0.01207   -0.01988    0.02241
 16 Pd   -0.00665   -0.00876    0.02903
 17 Pd   -0.01984   -0.00513    0.03310
 18 Au   -0.02014   -0.00542    0.00882
 19 Pd   -0.01151    0.00619   -0.01684
 20 Au    0.07418   -0.00366   -0.02290
 21 Pd    0.00346    0.00829   -0.01387
 22 Pd   -0.00782   -0.01648   -0.03012
 23 Pd   -0.01155    0.01907    0.01493
 24 Pd    0.01088    0.01283    0.04211
 25 Pd   -0.00075    0.00688    0.03938
 26 Pd    0.01248   -0.00960    0.01640
 27 Au   -0.01283   -0.00895    0.00421
 28 Au   -0.00098    0.01032    0.01276
 29 Au    0.00526    0.00620    0.03925
 30 Pd   -0.01607   -0.03040    0.00417
 31 Pd    0.00140   -0.00262   -0.02297
 32 Pd    0.00190    0.01449   -0.03882
 33 Pd   -0.01374   -0.02708    0.02452
 34 Pd    0.00686   -0.00010   -0.00970
 35 Pd   -0.03457   -0.00576    0.00301
 36 Pd    0.00948    0.00233    0.01516
 37 Pd   -0.00474    0.02253   -0.00610
 38 Pd    0.02572   -0.00133   -0.02754
 39 Pd    0.03720   -0.00843   -0.06132
 40 Pd    0.00658    0.02741    0.00678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987313   -0.002496   10.045136    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005086    1.962003   10.020374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980427    1.997385   11.985285    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993502   -0.001740   12.001409    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988388   -0.000785   13.963170    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981652    2.002894   13.982348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982761    2.032657   15.999930    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980236   -0.013873   16.025954    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.965071   -0.003579   18.156950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994499    1.973880   18.051748    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.956666    4.013518    9.892652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002641    6.058734   10.017382    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979443    6.022752   11.995398    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.996785    4.012174   11.972782    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979864    4.011333   13.995089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992691    6.017684   13.990423    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980649    5.990787   16.002264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978432    4.027322   16.020630    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.913200    4.010381   18.119829    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004023    6.036451   18.037044    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.057306    4.011876   19.925797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000330   -0.000900   10.039459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966676    1.985763   10.037509    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009069    1.999733   12.000783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983656   -0.000401   11.994386    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999892   -0.008941   13.955551    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995022    2.020166   13.960839    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.997165    2.042026   16.010854    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.992757   -0.011793   15.996937    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.017374   -0.024033   18.179860    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967888    2.000161   18.037105    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031140    4.012072   10.021058    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968869    6.035679   10.034453    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009239    6.023092   11.993256    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984594    4.012013   11.989014    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013802    4.027384   13.985681    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986605    6.002932   13.968064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002194    5.988149   15.995994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995517    4.024770   16.017358    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055433    4.036454   18.030317    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.957956    6.013130   18.025394    ( 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 11:40:48  -118.043000  -3.07
iter:   2 11:41:34  -118.284234  -3.43  -2.84
iter:   3 11:42:20  -118.052890c -3.66  -2.51
iter:   4 11:43:05  -117.994502c -4.38  -2.77
iter:   5 11:43:52  -117.991259c -4.95  -3.39
iter:   6 11:44:39  -117.990597c -5.15  -3.49
iter:   7 11:45:26  -117.990295c -5.41  -3.68
iter:   8 11:46:14  -117.990660c -5.87  -3.80
iter:   9 11:47:01  -117.991053c -5.83  -3.92
iter:  10 11:47:46  -117.989937c -5.97  -4.04c
iter:  11 11:48:32  -117.990590c -6.18  -3.66
iter:  12 11:49:19  -117.990455c -6.66  -4.24c
iter:  13 11:50:06  -117.990502c -6.93  -4.39c
iter:  14 11:50:53  -117.990401c -6.93  -4.50c
iter:  15 11:51:40  -117.990432c -7.29  -4.58c
iter:  16 11:52:27  -117.990270c -7.47c -4.71c

Converged after 16 iterations.

Dipole moment: (-2.131036, 2.995379, -0.004881) |e|*Ang

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

Kinetic:       -205.289676
Potential:      +31.489621
External:        +0.000000
XC:             +59.751080
Entropy (-ST):   -2.210588
Local:           -2.836002
--------------------------
Free energy:   -119.095564
Extrapolated:  -117.990270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39409    1.50065
  0   304     -0.36548    1.38601
  0   305     -0.34567    1.29868
  0   306     -0.30783    1.11832

  1   303     -0.31657    1.16116
  1   304     -0.30384    1.09859
  1   305     -0.26154    0.88789
  1   306     -0.23948    0.78071


Fermi level: -0.28406

No gap

Forces in eV/Ang:
  0 Pd   -0.00245    0.00318   -0.01927
  1 Pd    0.00008    0.00112   -0.03357
  2 Pd    0.00112    0.00282    0.00735
  3 Pd    0.00698    0.00104    0.00755
  4 Pd    0.00499   -0.00055    0.02932
  5 Pd   -0.01794    0.02303    0.02937
  6 Pd   -0.00435   -0.00319    0.02350
  7 Au   -0.02108   -0.00773   -0.01180
  8 Au   -0.00564    0.00111   -0.00327
  9 Pd   -0.01040    0.01261    0.00739
 10 Au    0.00721   -0.00721   -0.04646
 11 Pd    0.00331    0.00062   -0.03571
 12 Pd    0.00083    0.00740    0.00393
 13 Au   -0.00656   -0.00467   -0.00485
 14 Pd    0.01331   -0.00216    0.04035
 15 Pd   -0.01823   -0.01413    0.03877
 16 Pd   -0.00413    0.00308    0.01212
 17 Pd    0.00304   -0.00261    0.01738
 18 Au    0.01111   -0.00975   -0.00831
 19 Pd   -0.00317   -0.01074   -0.00123
 20 Au    0.05015   -0.00642   -0.01463
 21 Pd   -0.00005    0.00018    0.01087
 22 Pd    0.00377   -0.00621   -0.02607
 23 Pd    0.00167   -0.00783    0.00578
 24 Pd   -0.01028   -0.00190    0.01762
 25 Pd   -0.00753   -0.00267    0.01545
 26 Pd    0.01216    0.01297    0.02529
 27 Au    0.00214    0.01648   -0.00726
 28 Au    0.00781   -0.00239   -0.00023
 29 Au   -0.02048    0.00146    0.00146
 30 Pd   -0.00084    0.00216    0.01058
 31 Pd   -0.00826   -0.00128   -0.03063
 32 Pd   -0.00052    0.01076   -0.02579
 33 Pd    0.00362    0.01340    0.01206
 34 Pd    0.00477   -0.00258    0.01067
 35 Pd   -0.01156   -0.00535    0.03687
 36 Pd    0.01054   -0.00653    0.02558
 37 Pd    0.00168   -0.00269    0.00610
 38 Pd   -0.00188   -0.00204   -0.01335
 39 Pd    0.00494   -0.00661   -0.05762
 40 Pd    0.00876    0.00165    0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986642   -0.002430   10.043740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005542    1.960325   10.015911    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981289    1.999790   11.984015    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993814   -0.001510   12.004258    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989451   -0.000400   13.966669    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979117    2.006397   13.986133    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982164    2.031810   16.005353    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.977580   -0.014191   16.026908    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.961419   -0.003972   18.162568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993005    1.972287   18.051407    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.956931    4.012891    9.879059    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002939    6.060402   10.012244    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980397    6.021294   11.993560    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994334    4.011719   11.968176    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982746    4.011167   13.999080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989828    6.015152   13.994725    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979750    5.991330   16.006156    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976547    4.026947   16.025901    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.910771    4.008897   18.123697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002904    6.037179   18.035636    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.070511    4.010987   19.919130    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000600   -0.000639   10.041489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966350    1.983512   10.034314    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008470    2.000101   12.002528    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982816   -0.000348   11.998230    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998896   -0.008606   13.958898    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996782    2.021582   13.963679    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.996566    2.041707   16.010515    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.993051   -0.011179   15.998073    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.016100   -0.023922   18.186856    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965841    1.997620   18.038603    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031511    4.011866   10.016988    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968525    6.038463   10.030835    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008880    6.023414   11.995254    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987252    4.011760   11.988015    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011060    4.026537   13.988798    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.988630    6.002293   13.970148    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002168    5.990023   15.996040    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997067    4.024403   16.014301    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060876    4.036211   18.020516    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958314    6.015516   18.026218    ( 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 11:53:39  -118.097550  -3.29
iter:   2 11:54:25  -119.910332  -2.83  -2.64
iter:   3 11:55:12  -118.034153  -3.27  -2.11
iter:   4 11:56:00  -117.995929  -4.11  -2.98
iter:   5 11:56:47  -117.994211c -4.85  -3.46
iter:   6 11:57:34  -117.993464c -5.31  -3.37
iter:   7 11:58:21  -117.992941c -5.55  -3.66
iter:   8 11:59:08  -117.993123c -5.91  -3.75
iter:   9 11:59:56  -117.993812c -6.05  -3.96
iter:  10 12:00:33  -117.993087c -6.48  -4.13c
iter:  11 12:01:11  -117.993757c -6.53  -4.10c
iter:  12 12:01:48  -117.993427c -6.89  -4.18c
iter:  13 12:02:24  -117.993533c -7.10  -4.50c
iter:  14 12:03:00  -117.993338c -7.12  -4.50c
iter:  15 12:03:38  -117.993356c -7.73c -4.82c

Converged after 15 iterations.

Dipole moment: (-2.084059, 2.934524, -0.003644) |e|*Ang

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

Kinetic:       -206.249058
Potential:      +32.273155
External:        +0.000000
XC:             +59.927002
Entropy (-ST):   -2.210253
Local:           -2.839329
--------------------------
Free energy:   -119.098483
Extrapolated:  -117.993356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39526    1.49940
  0   304     -0.36730    1.38734
  0   305     -0.34696    1.29771
  0   306     -0.30917    1.11751

  1   303     -0.31877    1.16454
  1   304     -0.30540    1.09887
  1   305     -0.26420    0.89358
  1   306     -0.23915    0.77201


Fermi level: -0.28556

No gap

Forces in eV/Ang:
  0 Pd   -0.00057    0.00513   -0.00755
  1 Pd   -0.00069    0.00069   -0.02071
  2 Pd   -0.00590   -0.00869    0.00082
  3 Pd   -0.00371    0.00045   -0.00413
  4 Pd   -0.00302    0.00038    0.00005
  5 Pd   -0.01005    0.00983    0.00657
  6 Pd   -0.00637   -0.00202    0.01589
  7 Au   -0.00716   -0.00324    0.00038
  8 Au    0.01207    0.00248   -0.00973
  9 Pd   -0.00734    0.00431    0.00922
 10 Au   -0.00063   -0.00394   -0.00843
 11 Pd    0.00416   -0.00107   -0.01729
 12 Pd   -0.00418    0.00942   -0.00024
 13 Au    0.00914    0.00482   -0.00166
 14 Pd    0.00096    0.00093    0.01499
 15 Pd   -0.00392   -0.01045    0.01038
 16 Pd   -0.00591   -0.00074    0.01163
 17 Pd    0.00512    0.00157    0.01145
 18 Au    0.02024   -0.00409   -0.00643
 19 Pd   -0.00184   -0.00825    0.00583
 20 Au    0.03097   -0.00330   -0.00692
 21 Pd   -0.00154   -0.00056    0.00842
 22 Pd    0.00524    0.00080   -0.00905
 23 Pd    0.00372    0.00362   -0.00031
 24 Pd    0.00521    0.00117    0.00463
 25 Pd   -0.00875   -0.00500    0.00045
 26 Pd    0.01042    0.00910    0.00277
 27 Au    0.00134   -0.00095   -0.00292
 28 Au   -0.00060   -0.00456    0.00011
 29 Au   -0.02386   -0.00142   -0.01808
 30 Pd   -0.00023    0.01034    0.00952
 31 Pd   -0.00445    0.00155   -0.01011
 32 Pd    0.00097   -0.00078   -0.00678
 33 Pd    0.00120   -0.00623    0.00560
 34 Pd   -0.00476    0.00240   -0.00129
 35 Pd   -0.00432    0.00885    0.00344
 36 Pd    0.00291   -0.00874    0.00771
 37 Pd    0.00247   -0.00115    0.00620
 38 Pd   -0.00017    0.00317    0.00353
 39 Pd   -0.00245    0.00097   -0.03452
 40 Pd    0.00243   -0.00858    0.00011

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.421    20.421   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.759    93.759   1.5% ||
Hamiltonian:                                13.571     0.089   0.0% |
 Atomic:                                     2.705     1.838   0.0% |
  XC Correction:                             0.867     0.867   0.0% |
 Calculate atomic Hamiltonians:              7.271     7.271   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.452     3.452   0.1% |
LCAO initialization:                        72.324     0.389   0.0% |
 LCAO eigensolver:                           6.277     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.367     0.367   0.0% |
  Potential matrix:                          5.779     5.779   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              64.263    64.263   1.0% |
 Set positions (LCAO WFS):                   1.394     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.762     0.762   0.0% |
  ST tci:                                    0.245     0.245   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.609     0.609   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                                6058.746   317.236   5.0% |-|
 Davidson:                                4987.972  1008.047  16.0% |-----|
  Apply H:                                 493.688   480.637   7.6% |--|
   HMM T:                                   13.051    13.051   0.2% |
  Subspace diag:                           872.216     0.040   0.0% |
   calc_h_matrix:                          639.595   141.695   2.3% ||
    Apply H:                               497.900   483.303   7.7% |--|
     HMM T:                                 14.597    14.597   0.2% |
   diagonalize:                             15.789    15.789   0.3% |
   rotate_psi:                             216.791   216.791   3.4% ||
  calc. matrices:                         1834.126   845.499  13.4% |----|
   Apply H:                                988.627   961.279  15.3% |-----|
    HMM T:                                  27.348    27.348   0.4% |
  diagonalize:                             411.292   411.292   6.5% |--|
  rotate_psi:                              368.603   368.603   5.9% |-|
 Density:                                  453.321     0.008   0.0% |
  Atomic density matrices:                   1.591     1.591   0.0% |
  Mix:                                     179.850   179.850   2.9% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          271.769   271.761   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              280.373     1.625   0.0% |
  Atomic:                                   62.642    44.116   0.7% |
   XC Correction:                           18.527    18.527   0.3% |
  Calculate atomic Hamiltonians:           146.098   146.098   2.3% ||
  Communicate:                               0.216     0.216   0.0% |
  Poisson:                                   1.053     1.053   0.0% |
  XC 3D grid:                               68.740    68.740   1.1% |
 Orthonormalize:                            19.845     0.004   0.0% |
  calc_s_matrix:                             3.135     3.135   0.0% |
  inverse-cholesky:                          0.301     0.301   0.0% |
  projections:                              11.023    11.023   0.2% |
  rotate_psi_s:                              5.382     5.382   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.582    34.582   0.5% |
-------------------------------------------------------------------
Total:                                              6294.067 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:03:50 2023
