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

User:   lacmarco@node500.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    40599
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.96 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   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 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:32  -152.757947
iter:   2 11:18:32  -146.379150  -1.25  -1.20
iter:   3 11:19:34  -151.955931  -1.56  -1.25
iter:   4 11:20:35  -141.978938  -1.43  -1.23
iter:   5 11:21:36  -133.726652  -0.74  -1.29
iter:   6 11:22:38  -127.386327  -1.20  -1.54
iter:   7 11:23:40  -120.692242  -1.85  -1.77
iter:   8 11:24:40  -119.000811  -2.16  -1.84
iter:   9 11:25:43  -119.725213  -2.04  -1.93
iter:  10 11:26:45  -118.393775  -2.65  -1.97
iter:  11 11:27:47  -118.007168  -2.98  -2.11
iter:  12 11:28:47  -117.808176  -2.68  -2.19
iter:  13 11:29:51  -117.729674c -3.15  -2.28
iter:  14 11:30:55  -117.657971c -3.29  -2.36
iter:  15 11:31:58  -117.653789c -3.68  -2.47
iter:  16 11:33:00  -117.641002c -3.25  -2.60
iter:  17 11:34:01  -117.603345c -3.96  -2.64
iter:  18 11:35:03  -117.573579c -4.52  -2.76
iter:  19 11:36:05  -117.563933c -4.33  -2.96
iter:  20 11:37:08  -117.563390c -4.34  -3.23
iter:  21 11:38:10  -117.563346c -5.23  -3.52
iter:  22 11:39:12  -117.562786c -5.53  -3.53
iter:  23 11:40:14  -117.563055c -5.63  -3.53
iter:  24 11:41:16  -117.562928c -5.89  -3.66
iter:  25 11:42:17  -117.563103c -5.91  -3.69
iter:  26 11:43:18  -117.562896c -6.49  -3.86
iter:  27 11:44:20  -117.562838c -6.59  -3.96
iter:  28 11:45:23  -117.563040c -6.47  -4.04c
iter:  29 11:46:25  -117.562744c -6.64  -4.09c
iter:  30 11:47:27  -117.562802c -6.94  -4.28c
iter:  31 11:48:29  -117.562759c -7.12  -4.38c
iter:  32 11:49:32  -117.562812c -7.25  -4.40c
iter:  33 11:50:36  -117.562839c -7.62c -4.46c

Converged after 33 iterations.

Dipole moment: (-3.275426, -0.089823, 0.218938) |e|*Ang

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

Kinetic:       -187.301137
Potential:      +13.396560
External:        +0.000000
XC:             +60.557299
Entropy (-ST):   -2.294305
Local:           -3.068409
--------------------------
Free energy:   -118.709991
Extrapolated:  -117.562839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27909    1.40649
  0   307     -0.25898    1.31925
  0   308     -0.21317    1.10143
  0   309     -0.18052    0.93863

  1   306     -0.22489    1.15901
  1   307     -0.20912    1.08136
  1   308     -0.18737    0.97277
  1   309     -0.12863    0.68964


Fermi level: -0.19281

No gap

Forces in eV/Ang:
  0 Pd    0.07803    0.07785    0.19790
  1 Pd   -0.07554   -0.07513    0.19920
  2 Pd    0.00586   -0.01868   -0.08309
  3 Pd   -0.12910    0.12737   -0.05885
  4 Pd    0.12620   -0.13644   -0.30713
  5 Pd    0.00587    0.04281   -0.32389
  6 Au    0.36390    0.14102   -0.09074
  7 Pd    0.00576   -0.25453    0.15702
  8 Pd    0.19271   -0.18206    0.07613
  9 Pd   -0.11800   -0.06518    0.34300
 10 Pd    0.08560   -0.07841    0.19278
 11 Pd   -0.20675    0.07519    0.05839
 12 Pd    0.15558    0.01688    0.07223
 13 Pd   -0.29717   -0.13086    0.03693
 14 Pd   -0.00453    0.11874   -0.15265
 15 Pd   -0.12895   -0.03614    0.17412
 16 Pd    0.09333   -0.07976    0.04333
 17 Pd   -0.17237    0.23727   -0.13178
 18 Pd    0.09806    0.19416    0.25271
 19 Pd   -0.12377    0.07891    0.05960
 20 Pd   -0.05333    0.00427   -1.05503
 21 Pd   -0.08182    0.21722    0.06405
 22 Pd    0.07966   -0.07921    0.19772
 23 Pd   -0.00870   -0.17400    0.02704
 24 Pd    0.12982    0.28739    0.02299
 25 Pd   -0.12111    0.00532   -0.14726
 26 Pd   -0.00373    0.14020   -0.43761
 27 Au   -0.35461   -0.05350   -0.27645
 28 Au    0.00640   -0.55580   -0.05748
 29 Pd   -0.20926   -0.18914    0.07733
 30 Au    0.15376    0.03394    0.84266
 31 Au   -0.11586   -0.30521   -0.50031
 32 Au    0.30561    0.11445   -0.51390
 33 Au   -0.20980    0.21738    0.26883
 34 Pd    0.28829   -0.27520    0.17534
 35 Pd   -0.00372   -0.00428   -0.01477
 36 Pd    0.11896   -0.13643    0.01107
 37 Pd   -0.09525    0.05750   -0.04544
 38 Pd    0.13406    0.42201   -0.07772
 39 Au   -0.01920    0.27539    0.77973
 40 Pd    0.11946   -0.05565   -0.07681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996012    0.007785   10.019790    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986103    1.997934   10.019920    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988795    2.003579   11.997139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980747    0.012737   11.999562    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000829   -0.013644   13.980182    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994244    2.009728   13.978506    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.024600    2.019550   16.007268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994233   -0.025453   16.032044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007481   -0.018206   18.029403    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981856    1.998930   18.056090    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996769    4.003054   10.019278    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972981    6.023861   10.005839    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003767    6.018030   12.012670    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.963940    3.997809   12.009141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987756    4.022769   13.995630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980762    6.012728   14.028307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997542    6.008367   16.020675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976420    4.034622   16.003164    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998015    4.030311   18.047061    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981280    6.024233   18.027750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988323    4.011322   19.921734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990922    0.021722   10.006405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990727    1.997526   10.019772    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998234    1.988047   12.008151    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995743    0.028739   12.007746    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986993    0.000532   13.996168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982388    2.019467   13.967134    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.963643    2.000097   15.988697    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983402   -0.055580   16.010594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.978178   -0.018914   18.029523    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.998138    2.008841   18.106055    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.987518    3.980374    9.949969    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.013323    6.027787    9.948610    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.978123    6.038080   12.032331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.011590    3.983375   12.022982    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998731    4.010467   14.009418    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994658    6.002699   14.012002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989579    6.022092   16.011798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996167    4.053096   16.008570    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.997184    4.038434   18.099763    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994708    6.010777   18.014109    ( 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 11:52:06  -122.948850  -1.35
iter:   2 11:53:08  -140.674830  -1.54  -1.89
iter:   3 11:54:11  -119.709893  -2.05  -1.56
iter:   4 11:55:15  -118.766733  -2.35  -2.09
iter:   5 11:56:17  -118.312691  -2.94  -2.22
iter:   6 11:57:20  -118.202178  -3.04  -2.33
iter:   7 11:58:23  -117.937775  -3.30  -2.39
iter:   8 11:59:26  -117.904710c -3.29  -2.69
iter:   9 12:00:30  -117.896991c -4.08  -2.87
iter:  10 12:01:32  -117.890330c -4.46  -2.97
iter:  11 12:02:34  -117.888135c -4.33  -3.08
iter:  12 12:03:37  -117.888690c -4.94  -3.24
iter:  13 12:04:40  -117.888021c -5.18  -3.34
iter:  14 12:05:42  -117.887240c -5.11  -3.41
iter:  15 12:06:45  -117.890222c -5.13  -3.62
iter:  16 12:07:49  -117.887208c -5.72  -3.46
iter:  17 12:08:51  -117.887262c -6.02  -3.83
iter:  18 12:09:55  -117.887039c -6.11  -3.88
iter:  19 12:10:59  -117.886986c -6.27  -3.98
iter:  20 12:12:01  -117.886856c -6.66  -4.05c
iter:  21 12:13:03  -117.886865c -6.79  -4.13c
iter:  22 12:14:05  -117.887175c -6.84  -4.18c
iter:  23 12:15:07  -117.886863c -6.97  -4.08c
iter:  24 12:16:09  -117.886945c -7.12  -4.31c
iter:  25 12:17:12  -117.886961c -7.15  -4.40c
iter:  26 12:18:13  -117.886976c -7.14  -4.47c
iter:  27 12:19:14  -117.886951c -7.48c -4.55c

Converged after 27 iterations.

Dipole moment: (-3.081021, 2.618952, 0.208826) |e|*Ang

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

Kinetic:       -199.849072
Potential:      +24.398909
External:        +0.000000
XC:             +61.813668
Entropy (-ST):   -2.298402
Local:           -3.101254
--------------------------
Free energy:   -119.036152
Extrapolated:  -117.886951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28739    1.39516
  0   307     -0.27291    1.33235
  0   308     -0.21661    1.06387
  0   309     -0.18691    0.91568

  1   306     -0.24147    1.18610
  1   307     -0.21675    1.06459
  1   308     -0.19590    0.96044
  1   309     -0.14397    0.70942


Fermi level: -0.20381

No gap

Forces in eV/Ang:
  0 Pd    0.04472    0.04015    0.05369
  1 Pd   -0.05012   -0.03781    0.05526
  2 Pd    0.04359   -0.02531   -0.00710
  3 Pd   -0.04371    0.01446   -0.01865
  4 Pd    0.02462    0.01877   -0.00369
  5 Pd   -0.05301   -0.00179   -0.14252
  6 Au   -0.15067   -0.07342    0.02368
  7 Pd   -0.04844   -0.05588    0.03387
  8 Pd    0.03591   -0.02815    0.02491
  9 Pd   -0.00785   -0.12394    0.06447
 10 Pd    0.02417   -0.02927    0.06101
 11 Pd   -0.04277    0.00157    0.05642
 12 Pd   -0.03663    0.01861   -0.03940
 13 Pd    0.06036    0.01685   -0.05229
 14 Pd    0.01365    0.00671   -0.02587
 15 Pd   -0.04511   -0.00079    0.03361
 16 Pd    0.07223   -0.01010    0.00702
 17 Pd    0.07385    0.06333    0.06701
 18 Pd   -0.11575    0.05622    0.04124
 19 Pd   -0.06107    0.13840    0.01705
 20 Pd   -0.16611    0.02581   -0.36035
 21 Pd   -0.01212    0.04016    0.05146
 22 Pd    0.03950   -0.01552    0.06181
 23 Pd   -0.04249    0.05806   -0.05256
 24 Pd    0.01909   -0.10144   -0.04355
 25 Pd   -0.02605    0.01888    0.00379
 26 Pd    0.04661   -0.04446    0.14729
 27 Au    0.13341    0.07926    0.20843
 28 Au    0.05686    0.26852    0.03000
 29 Pd   -0.03725   -0.01694    0.01554
 30 Au    0.02804   -0.02507    0.12163
 31 Au    0.00741    0.00473   -0.08121
 32 Au    0.00359   -0.01081   -0.09055
 33 Au    0.08910   -0.13207   -0.20445
 34 Pd   -0.08325    0.13295   -0.16341
 35 Pd   -0.02348    0.02977   -0.05760
 36 Pd    0.02403   -0.03628   -0.16750
 37 Pd   -0.09519   -0.10990    0.02598
 38 Pd   -0.04924   -0.12351    0.15713
 39 Au    0.28356    0.01627    0.08124
 40 Pd    0.07255   -0.04543    0.06295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001783    0.013082   10.028259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979809    1.992919   10.028570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993384    2.000689   11.995178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974325    0.016112   11.996767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005237   -0.013721   13.975263    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.988856    2.010176   13.959000    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.014414    2.014050   16.008373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989315   -0.034985   16.037862    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014036   -0.023804   18.033101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979302    1.985165   18.067816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000530    3.998872   10.028428    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.965509    6.025135   10.012529    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002282    6.020202   12.009668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965783    3.997616   12.004286    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989099    4.025216   13.990703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974197    6.012112   14.034351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006381    6.006145   16.022040    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981501    4.044669   16.008138    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987509    4.038986   18.055054    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973144    6.039694   18.030392    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.970379    4.014050   19.868928    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988462    0.029079   10.012667    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995984    1.994753   10.029077    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993717    1.991474   12.003122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999633    0.022508   12.003588    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.982512    0.002560   13.994384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987147    2.016947   13.975882    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.972183    2.007493   16.006141    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.989370   -0.036058   16.012844    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.971238   -0.023458   18.032270    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.003306    2.006753   18.131068    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.986572    3.976353    9.934190    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.018209    6.028362    9.931665    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.984226    6.027651   12.015185    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007251    3.993041   12.008694    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996251    4.013478   14.003250    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998898    5.996935   13.994865    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978340    6.011590   16.013810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993062    4.046574   16.023652    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.026188    4.044184   18.119674    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.003966    6.005263   18.019476    ( 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 12:20:52  -118.970082  -2.20
iter:   2 12:22:31  -124.666777  -2.06  -2.21
iter:   3 12:23:37  -118.769115  -2.45  -1.86
iter:   4 12:24:25  -118.005435  -3.10  -2.29
iter:   5 12:25:22  -117.982220  -3.63  -2.81
iter:   6 12:26:27  -117.958024c -4.11  -2.84
iter:   7 12:27:31  -117.950550c -4.62  -3.10
iter:   8 12:28:33  -117.948793c -4.51  -3.25
iter:   9 12:29:37  -117.947959c -5.09  -3.39
iter:  10 12:30:43  -117.949888c -5.43  -3.50
iter:  11 12:31:47  -117.947870c -5.36  -3.45
iter:  12 12:32:51  -117.947908c -5.63  -3.72
iter:  13 12:33:56  -117.948110c -5.93  -3.80
iter:  14 12:34:59  -117.947661c -6.19  -3.91
iter:  15 12:36:02  -117.947637c -6.05  -3.90
iter:  16 12:37:06  -117.947656c -6.44  -4.20c
iter:  17 12:38:09  -117.947479c -6.79  -4.27c
iter:  18 12:39:13  -117.947539c -6.98  -4.30c
iter:  19 12:40:18  -117.947470c -7.19  -4.48c
iter:  20 12:41:22  -117.947473c -7.53c -4.64c

Converged after 20 iterations.

Dipole moment: (-2.522364, 2.105857, 0.199193) |e|*Ang

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

Kinetic:       -200.929151
Potential:      +25.186266
External:        +0.000000
XC:             +62.014987
Entropy (-ST):   -2.295047
Local:           -3.072051
--------------------------
Free energy:   -119.094996
Extrapolated:  -117.947473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28941    1.38441
  0   307     -0.27486    1.32074
  0   308     -0.21962    1.05619
  0   309     -0.19191    0.91787

  1   306     -0.24526    1.18238
  1   307     -0.22151    1.06560
  1   308     -0.19995    0.95794
  1   309     -0.14912    0.71211


Fermi level: -0.20837

No gap

Forces in eV/Ang:
  0 Pd    0.00643    0.00821   -0.00590
  1 Pd   -0.01651   -0.00236   -0.00844
  2 Pd   -0.05709    0.02592    0.04454
  3 Pd    0.05263   -0.07977    0.02371
  4 Pd   -0.01114    0.00053    0.02874
  5 Pd    0.01556    0.01561    0.07099
  6 Au    0.02524    0.03460    0.04695
  7 Pd    0.01641    0.08072   -0.03640
  8 Pd   -0.02379   -0.00401    0.03589
  9 Pd   -0.00285   -0.07694   -0.06598
 10 Pd    0.00960   -0.01466    0.01793
 11 Pd   -0.01826   -0.00157    0.02426
 12 Pd   -0.02048   -0.00450   -0.03781
 13 Pd    0.06194    0.05519   -0.03876
 14 Pd   -0.02007   -0.03145    0.01125
 15 Pd    0.03054    0.01095   -0.07874
 16 Pd   -0.08701    0.00627   -0.02575
 17 Pd    0.03134   -0.10003    0.10737
 18 Pd   -0.12868   -0.00434   -0.08005
 19 Pd    0.00639    0.05909    0.00497
 20 Pd   -0.11316    0.03487   -0.11817
 21 Pd   -0.00143    0.01085    0.03268
 22 Pd    0.02291   -0.00594    0.04233
 23 Pd    0.03789    0.04813   -0.00456
 24 Pd   -0.03066   -0.05676   -0.00808
 25 Pd   -0.00369   -0.01161    0.01542
 26 Pd   -0.01221    0.02197    0.01219
 27 Au   -0.02086    0.04454    0.09644
 28 Au   -0.03146   -0.00395    0.02531
 29 Pd    0.02361   -0.02500   -0.00856
 30 Au    0.04558   -0.06316    0.10898
 31 Au   -0.00274   -0.00444   -0.07014
 32 Au    0.00673    0.00546   -0.08016
 33 Au    0.00846   -0.02670   -0.10685
 34 Pd   -0.05147    0.02117   -0.08818
 35 Pd    0.00714   -0.02150   -0.01617
 36 Pd   -0.01547    0.01953    0.02127
 37 Pd    0.07437    0.00173    0.01605
 38 Pd   -0.00515   -0.03847    0.04342
 39 Au    0.14627    0.00741    0.02287
 40 Pd    0.05772    0.06827   -0.01140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005176    0.016522   10.031629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974925    1.990356   10.031688    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987790    2.002848   11.999812    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978089    0.007664   11.998497    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006052   -0.014293   13.975717    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.988829    2.012557   13.959250    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.015403    2.017046   16.014460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989577   -0.029344   16.036090    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014337   -0.027283   18.039499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977426    1.969652   18.065319    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003596    3.995024   10.035116    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.959358    6.025757   10.018492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999762    6.020528   12.003952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973165    4.004090   11.997580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986999    4.022620   13.989585    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.975051    6.013130   14.027269    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998939    6.005748   16.019429    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986728    4.036651   16.023333    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967287    4.042620   18.048901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970297    6.053611   18.032314    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.948635    4.019623   19.828688    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986967    0.034275   10.019578    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001316    1.992567   10.039001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996845    1.998229   12.000726    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997742    0.014070   12.001052    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979776    0.001861   13.995034    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987375    2.019449   13.978850    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.971171    2.015846   16.024054    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.987619   -0.031576   16.016720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970693   -0.029278   18.032562    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.011867    1.997940   18.158516    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.985336    3.972871    9.916834    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.022321    6.029801    9.912507    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986718    6.021177   11.996006    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.000226    3.998250   11.992605    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996207    4.011834   13.998729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999056    5.996640   13.991098    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.983220    6.008047   16.016453    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991807    4.040991   16.034697    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.056126    4.048579   18.133755    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.015511    6.011725   18.019716    ( 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 12:43:49  -118.381026  -2.41
iter:   2 12:44:52  -118.638625  -2.65  -2.40
iter:   3 12:45:54  -118.673675c -3.00  -2.38
iter:   4 12:46:56  -118.005689  -3.52  -2.27
iter:   5 12:47:56  -117.983485  -4.42  -2.94
iter:   6 12:49:00  -117.980991c -4.67  -3.19
iter:   7 12:50:04  -117.978745c -4.69  -3.27
iter:   8 12:51:03  -117.978684c -5.12  -3.49
iter:   9 12:52:07  -117.978371c -5.35  -3.57
iter:  10 12:53:12  -117.981250c -5.50  -3.69
iter:  11 12:54:18  -117.978366c -5.63  -3.49
iter:  12 12:55:23  -117.978467c -5.93  -3.80
iter:  13 12:56:29  -117.978335c -6.09  -3.96
iter:  14 12:57:31  -117.978185c -6.39  -4.08c
iter:  15 12:58:36  -117.978127c -6.41  -4.22c
iter:  16 12:59:41  -117.977959c -6.64  -4.27c
iter:  17 13:00:44  -117.978139c -7.06  -4.16c
iter:  18 13:01:47  -117.978078c -7.37  -4.33c
iter:  19 13:02:50  -117.978049c -7.01  -4.45c
iter:  20 13:03:50  -117.978062c -7.59c -4.62c

Converged after 20 iterations.

Dipole moment: (-1.956258, 2.518739, 0.189792) |e|*Ang

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

Kinetic:       -202.039904
Potential:      +26.055414
External:        +0.000000
XC:             +62.210383
Entropy (-ST):   -2.290348
Local:           -3.058781
--------------------------
Free energy:   -119.123236
Extrapolated:  -117.978062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29566    1.38303
  0   307     -0.28004    1.31449
  0   308     -0.22494    1.04999
  0   309     -0.19881    0.91954

  1   306     -0.24952    1.17120
  1   307     -0.22964    1.07341
  1   308     -0.20656    0.95816
  1   309     -0.15511    0.70947


Fermi level: -0.21493

No gap

Forces in eV/Ang:
  0 Pd   -0.00962    0.00226   -0.01588
  1 Pd    0.00137    0.00441    0.00172
  2 Pd    0.00090    0.00451    0.06067
  3 Pd    0.03017    0.00668    0.04078
  4 Pd   -0.02657    0.01208    0.02671
  5 Pd    0.02982    0.01814    0.05524
  6 Au   -0.01091    0.00059    0.01360
  7 Pd    0.01531    0.01220   -0.05829
  8 Pd   -0.02852    0.00837    0.01666
  9 Pd    0.01089   -0.00801   -0.02896
 10 Pd   -0.00188   -0.00479   -0.02238
 11 Pd   -0.00389   -0.00043   -0.04689
 12 Pd   -0.04113   -0.02011    0.00451
 13 Pd    0.01646   -0.00824    0.00993
 14 Pd   -0.00265   -0.00094    0.01055
 15 Pd    0.03392   -0.03876    0.00667
 16 Pd    0.00283    0.00767   -0.05157
 17 Pd    0.00861    0.01137    0.06232
 18 Pd   -0.07432   -0.01607   -0.08840
 19 Pd    0.02858   -0.01011   -0.06198
 20 Pd   -0.03245    0.01456   -0.00354
 21 Pd    0.00494    0.00672   -0.01117
 22 Pd    0.00300   -0.00872   -0.01341
 23 Pd    0.00769    0.00798    0.02093
 24 Pd   -0.02855   -0.02439    0.02498
 25 Pd    0.02786   -0.00114    0.01083
 26 Pd   -0.03879    0.00831    0.00300
 27 Au    0.02699   -0.00815    0.01003
 28 Au   -0.03287    0.01824   -0.00805
 29 Pd    0.04481   -0.01365    0.00702
 30 Au    0.02485   -0.08566    0.06390
 31 Au   -0.00314   -0.01195   -0.07012
 32 Au    0.00673    0.00863   -0.06358
 33 Au    0.03880    0.00350   -0.00303
 34 Pd   -0.01755    0.01937   -0.00124
 35 Pd    0.01330    0.00092    0.02797
 36 Pd   -0.04085    0.00145    0.03516
 37 Pd    0.02350    0.00496   -0.00296
 38 Pd   -0.00869   -0.02169   -0.04352
 39 Au    0.00435    0.00974    0.03267
 40 Pd    0.01761    0.09193    0.01318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005777    0.018656   10.031790    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972684    1.989427   10.034140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986778    2.003727   12.009069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982381    0.006390   12.004078    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003405   -0.012910   13.978664    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992057    2.015797   13.963927    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.012959    2.017353   16.018319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991027   -0.027316   16.028603    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.011582   -0.028081   18.044265    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977904    1.961787   18.062373    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004851    3.992576   10.035550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.955820    6.026091   10.015055    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993323    6.018253   12.002359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977860    4.004971   11.996133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986166    4.022044   13.989921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978907    6.008190   14.026802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998209    6.006318   16.011931    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990174    4.037083   16.037078    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949590    4.042867   18.036343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972060    6.058794   18.025036    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.934977    4.023695   19.807999    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986794    0.037876   10.021144    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004140    1.990314   10.041672    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998234    2.001846   12.002079    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993908    0.007381   12.003018    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981980    0.001768   13.996398    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982929    2.021036   13.981270    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.975527    2.018393   16.033358    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983506   -0.025201   16.017163    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975486   -0.033607   18.033988    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.018629    1.983466   18.179346    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.984366    3.969547    9.899716    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.025267    6.031514    9.895528    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.993457    6.018230   11.987275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995154    4.003726   11.985454    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997625    4.011850   14.000183    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994274    5.995912   13.992247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986322    6.006165   16.017155    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989863    4.035558   16.034426    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.070119    4.052125   18.145491    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.022799    6.025244   18.022265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:05:22  -118.334136  -2.73
iter:   2 13:06:24  -124.617782  -2.30  -2.42
iter:   3 13:07:25  -118.223765  -2.77  -1.85
iter:   4 13:08:28  -118.001566  -3.48  -2.59
iter:   5 13:09:30  -117.997282c -4.30  -3.26
iter:   6 13:10:33  -117.994585c -4.75  -3.28
iter:   7 13:11:33  -117.993954c -4.99  -3.46
iter:   8 13:12:35  -117.993685c -5.33  -3.52
iter:   9 13:13:38  -117.993500c -5.73  -3.74
iter:  10 13:14:41  -117.993537c -5.70  -3.84
iter:  11 13:15:43  -117.993604c -6.06  -3.95
iter:  12 13:16:45  -117.993245c -6.33  -3.94
iter:  13 13:17:44  -117.993341c -6.70  -4.17c
iter:  14 13:18:46  -117.993092c -6.48  -4.14c
iter:  15 13:19:47  -117.993113c -6.98  -4.37c
iter:  16 13:20:50  -117.993074c -7.09  -4.49c
iter:  17 13:21:52  -117.993062c -7.29  -4.48c
iter:  18 13:22:55  -117.993143c -7.39  -4.59c
iter:  19 13:23:54  -117.993084c -7.89c -4.65c

Converged after 19 iterations.

Dipole moment: (-1.618629, 2.419732, 0.184507) |e|*Ang

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

Kinetic:       -203.179550
Potential:      +26.961939
External:        +0.000000
XC:             +62.427942
Entropy (-ST):   -2.285414
Local:           -3.060708
--------------------------
Free energy:   -119.135791
Extrapolated:  -117.993084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30144    1.38761
  0   307     -0.28452    1.31345
  0   308     -0.22857    1.04462
  0   309     -0.20341    0.91902

  1   306     -0.25280    1.16427
  1   307     -0.23483    1.07579
  1   308     -0.21075    0.95555
  1   309     -0.15828    0.70244


Fermi level: -0.21964

No gap

Forces in eV/Ang:
  0 Pd   -0.00613    0.00257    0.01780
  1 Pd    0.00295    0.00330    0.01349
  2 Pd   -0.00238   -0.00400    0.02337
  3 Pd   -0.00087   -0.00807    0.02322
  4 Pd   -0.01093   -0.00427   -0.00066
  5 Pd    0.02147    0.01935    0.05346
  6 Au    0.00426   -0.00738   -0.00832
  7 Pd    0.00900    0.00457   -0.01951
  8 Pd    0.01441   -0.00409   -0.00860
  9 Pd    0.00980    0.01122   -0.01665
 10 Pd   -0.00574   -0.00833   -0.01160
 11 Pd    0.00905    0.00263   -0.01502
 12 Pd    0.00145   -0.00175    0.01124
 13 Pd    0.00263    0.00175    0.00326
 14 Pd    0.00225    0.00102    0.01163
 15 Pd    0.02047   -0.02437   -0.00832
 16 Pd   -0.01023    0.02271   -0.02375
 17 Pd   -0.00032   -0.00438    0.02034
 18 Pd   -0.02952   -0.00746   -0.04200
 19 Pd    0.00878   -0.01386   -0.05451
 20 Pd   -0.02295    0.00640    0.01929
 21 Pd    0.00070   -0.00041   -0.01296
 22 Pd    0.00140   -0.00446   -0.00221
 23 Pd    0.00551    0.00434    0.00194
 24 Pd    0.00309    0.01537    0.00601
 25 Pd    0.00942   -0.00584   -0.00425
 26 Pd   -0.01656    0.01259   -0.02683
 27 Au    0.00506   -0.00382    0.00551
 28 Au    0.00290   -0.01430   -0.01338
 29 Pd    0.01817   -0.00545    0.01495
 30 Au   -0.00934   -0.04170    0.03984
 31 Au   -0.00261   -0.00673   -0.02974
 32 Au    0.00074    0.00541   -0.03477
 33 Au   -0.01349    0.00404    0.00309
 34 Pd    0.00421   -0.01417    0.00750
 35 Pd    0.00031    0.00326    0.02621
 36 Pd   -0.01703   -0.00205    0.03857
 37 Pd    0.02405    0.00687    0.01043
 38 Pd   -0.01215    0.01777   -0.01164
 39 Au   -0.00147   -0.00119    0.01456
 40 Pd   -0.00376    0.04204   -0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005748    0.020342   10.035395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971593    1.989069   10.037728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986081    2.003299   12.015525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983316    0.004271   12.009131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001337   -0.013077   13.979308    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995723    2.019847   13.971942    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.011664    2.015905   16.018850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992364   -0.026184   16.023747    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013422   -0.029540   18.045093    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979264    1.958778   18.059516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004842    3.989996   10.035105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.955219    6.026673   10.012859    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991215    6.017557   12.002785    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980692    4.006151   11.995170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986227    4.021918   13.991401    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982708    6.003159   14.025184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996542    6.009782   16.006069    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992191    4.036539   16.045916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937347    4.042698   18.026371    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973033    6.060656   18.015037    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.924219    4.026530   19.797998    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986588    0.039708   10.020701    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005994    1.988649   10.043566    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999316    2.004596   12.002059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993361    0.006242   12.003863    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983521    0.000977   13.996184    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979623    2.023222   13.979402    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.978614    2.019971   16.040229    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983189   -0.022797   16.015847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.979137   -0.036358   18.036859    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.020140    1.972082   18.194968    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.983630    3.967255    9.888004    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.026674    6.032868    9.882846    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.994303    6.016272   11.981804    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993064    4.004742   11.981723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997842    4.012496   14.003645    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.990615    5.994985   13.996524    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990324    6.005349   16.019397    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986929    4.035202   16.034984    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.079045    4.053544   18.153185    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.025972    6.035534   18.022860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:25:27  -118.144259  -3.03
iter:   2 13:26:30  -121.171009  -2.69  -2.60
iter:   3 13:27:24  -118.025017  -3.10  -1.99
iter:   4 13:28:26  -118.006548  -3.92  -3.05
iter:   5 13:29:28  -118.001034c -4.88  -3.23
iter:   6 13:30:26  -117.999985c -5.22  -3.47
iter:   7 13:31:25  -117.999497c -5.26  -3.59
iter:   8 13:32:28  -117.999717c -5.62  -3.75
iter:   9 13:33:30  -117.999362c -6.09  -3.90
iter:  10 13:34:32  -117.999564c -6.09  -3.92
iter:  11 13:35:34  -117.999316c -6.24  -4.06c
iter:  12 13:36:35  -117.999381c -6.61  -4.24c
iter:  13 13:37:33  -117.999290c -6.88  -4.21c
iter:  14 13:38:36  -117.999185c -6.83  -4.38c
iter:  15 13:39:37  -117.999260c -7.39  -4.59c
iter:  16 13:40:38  -117.999182c -7.43c -4.56c

Converged after 16 iterations.

Dipole moment: (-1.434701, 2.485793, 0.182597) |e|*Ang

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

Kinetic:       -203.855217
Potential:      +27.510967
External:        +0.000000
XC:             +62.552730
Entropy (-ST):   -2.281911
Local:           -3.066706
--------------------------
Free energy:   -119.140138
Extrapolated:  -117.999182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30565    1.39255
  0   307     -0.28734    1.31243
  0   308     -0.23080    1.04056
  0   309     -0.20608    0.91717

  1   306     -0.25468    1.15862
  1   307     -0.23792    1.07601
  1   308     -0.21309    0.95204
  1   309     -0.15996    0.69625


Fermi level: -0.22269

No gap

Forces in eV/Ang:
  0 Pd   -0.00240   -0.00384    0.01251
  1 Pd    0.00414    0.00049    0.00871
  2 Pd    0.01515    0.00741    0.00853
  3 Pd    0.00055    0.00993    0.01301
  4 Pd    0.00453   -0.00510   -0.00672
  5 Pd    0.01219    0.00459    0.01035
  6 Au   -0.01039   -0.00196   -0.00555
  7 Pd    0.01735   -0.00496   -0.00647
  8 Pd    0.01689    0.00247   -0.01552
  9 Pd    0.00081    0.01949    0.00052
 10 Pd   -0.00578   -0.00082   -0.00740
 11 Pd    0.00574    0.00109   -0.01210
 12 Pd   -0.00127   -0.00899    0.00722
 13 Pd   -0.01122   -0.01087    0.00515
 14 Pd   -0.00156    0.00416    0.01109
 15 Pd    0.00652   -0.00578    0.01498
 16 Pd    0.00086    0.00373   -0.00527
 17 Pd   -0.01085    0.00249   -0.00987
 18 Pd    0.00193   -0.00591   -0.00610
 19 Pd    0.00043   -0.02593   -0.02493
 20 Pd   -0.01398    0.00591    0.01129
 21 Pd    0.00062   -0.00406   -0.01156
 22 Pd   -0.00374    0.00107   -0.01114
 23 Pd   -0.00974   -0.00391    0.00182
 24 Pd   -0.00533    0.00227    0.00108
 25 Pd    0.00334   -0.00115   -0.00229
 26 Pd   -0.00747    0.00886   -0.00834
 27 Au    0.01350   -0.01731   -0.00314
 28 Au    0.00058    0.00003   -0.00452
 29 Pd    0.00511    0.00190    0.00740
 30 Au   -0.00950   -0.02171    0.01211
 31 Au    0.00275   -0.00101   -0.00914
 32 Au   -0.00239    0.00091   -0.00506
 33 Au    0.00300    0.00499    0.00890
 34 Pd    0.00888   -0.00028    0.01368
 35 Pd    0.00290    0.00363    0.01100
 36 Pd   -0.00846   -0.00583   -0.00173
 37 Pd    0.00376    0.01711    0.00471
 38 Pd    0.00257    0.01125   -0.00307
 39 Au   -0.01634   -0.00369    0.01472
 40 Pd   -0.00820    0.01406   -0.00379

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.917    21.917   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.666   108.666   1.2% |
Hamiltonian:                                15.690     0.100   0.0% |
 Atomic:                                     2.633     1.631   0.0% |
  XC Correction:                             1.003     1.003   0.0% |
 Calculate atomic Hamiltonians:              8.905     8.905   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 3.926     3.926   0.0% |
LCAO initialization:                        87.520     0.442   0.0% |
 LCAO eigensolver:                           7.401     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.369     0.369   0.0% |
  Potential matrix:                          6.867     6.867   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              77.795    77.795   0.9% |
 Set positions (LCAO WFS):                   1.883     0.361   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.071     1.071   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.600     0.600   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                                8463.200   321.175   3.7% ||
 Davidson:                                7173.332  1480.821  16.9% |------|
  Apply H:                                 598.210   584.656   6.7% |--|
   HMM T:                                   13.554    13.554   0.2% |
  Subspace diag:                          1236.706     0.044   0.0% |
   calc_h_matrix:                          844.595   227.433   2.6% ||
    Apply H:                               617.162   602.706   6.9% |--|
     HMM T:                                 14.456    14.456   0.2% |
   diagonalize:                             52.804    52.804   0.6% |
   rotate_psi:                             339.263   339.263   3.9% |-|
  calc. matrices:                         2595.027  1400.001  16.0% |-----|
   Apply H:                               1195.026  1167.818  13.3% |----|
    HMM T:                                  27.208    27.208   0.3% |
  diagonalize:                             575.889   575.889   6.6% |--|
  rotate_psi:                              686.679   686.679   7.8% |--|
 Density:                                  581.082     0.008   0.0% |
  Atomic density matrices:                   1.893     1.893   0.0% |
  Mix:                                     234.567   234.567   2.7% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          344.481   344.474   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              332.943     1.857   0.0% |
  Atomic:                                   60.553    37.255   0.4% |
   XC Correction:                           23.298    23.298   0.3% |
  Calculate atomic Hamiltonians:           184.164   184.164   2.1% ||
  Communicate:                               0.966     0.966   0.0% |
  Poisson:                                   1.437     1.437   0.0% |
  XC 3D grid:                               83.967    83.967   1.0% |
 Orthonormalize:                            54.669     0.004   0.0% |
  calc_s_matrix:                             5.050     5.050   0.1% |
  inverse-cholesky:                         26.422    26.422   0.3% |
  projections:                              15.425    15.425   0.2% |
  rotate_psi_s:                              7.769     7.769   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      71.539    71.539   0.8% |
-------------------------------------------------------------------
Total:                                              8769.189 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:40:57 2023
