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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    94044
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 ...

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

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

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: 181.48 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     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 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 Au     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 Au     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 Au     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 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 Au     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 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 11:17:52  -153.768039
iter:   2 11:18:42  -144.345385  -1.24  -1.20
iter:   3 11:19:36  -137.523144  -1.68  -1.26
iter:   4 11:20:31  -127.337135  -0.62  -1.30
iter:   5 11:21:25  -139.659795  -1.29  -1.63
iter:   6 11:22:19  -122.920648  -1.82  -1.55
iter:   7 11:23:13  -120.314490  -2.19  -1.84
iter:   8 11:24:07  -119.074700  -2.25  -1.92
iter:   9 11:25:02  -118.761505  -2.45  -1.99
iter:  10 11:25:56  -118.511021  -2.66  -2.07
iter:  11 11:26:50  -118.353765  -3.10  -2.13
iter:  12 11:27:44  -118.156803  -3.00  -2.20
iter:  13 11:28:38  -118.123710c -2.94  -2.35
iter:  14 11:29:36  -118.039693c -3.41  -2.43
iter:  15 11:30:31  -118.007267c -3.75  -2.59
iter:  16 11:31:25  -118.064460c -3.68  -2.67
iter:  17 11:32:19  -117.995616c -3.77  -2.63
iter:  18 11:33:14  -117.985360c -4.26  -2.84
iter:  19 11:34:08  -117.983407c -4.65  -2.92
iter:  20 11:35:04  -117.984751c -4.67  -2.97
iter:  21 11:36:00  -117.983362c -4.53  -3.03
iter:  22 11:36:57  -117.983369c -5.05  -3.19
iter:  23 11:37:53  -117.988139c -5.16  -3.29
iter:  24 11:38:49  -117.981432c -4.93  -3.24
iter:  25 11:39:43  -117.981095c -5.76  -3.62
iter:  26 11:40:49  -117.980558c -5.57  -3.80
iter:  27 11:41:44  -117.980740c -5.98  -4.04c
iter:  28 11:42:40  -117.980689c -6.65  -4.21c
iter:  29 11:43:35  -117.980786c -6.90  -4.30c
iter:  30 11:44:30  -117.980758c -7.14  -4.38c
iter:  31 11:45:27  -117.980829c -7.32  -4.27c
iter:  32 11:46:26  -117.980821c -7.65c -4.46c

Converged after 32 iterations.

Dipole moment: (-4.446186, 0.159544, 0.265338) |e|*Ang

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

Kinetic:       -195.436541
Potential:      +20.108835
External:        +0.000000
XC:             +61.544796
Entropy (-ST):   -2.316599
Local:           -3.039610
--------------------------
Free energy:   -119.139120
Extrapolated:  -117.980821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29782    1.37555
  0   307     -0.27948    1.29419
  0   308     -0.26381    1.22110
  0   309     -0.20676    0.93964

  1   306     -0.23288    1.07005
  1   307     -0.22659    1.03867
  1   308     -0.21336    0.97256
  1   309     -0.19042    0.85878


Fermi level: -0.21885

No gap

Forces in eV/Ang:
  0 Au    0.12567    0.11900   -0.39658
  1 Pd    0.08366    0.08792    0.19949
  2 Pd    0.16335    0.14619    0.23814
  3 Pd    0.15906    0.26746    0.09092
  4 Pd   -0.13568    0.13866    0.04851
  5 Pd   -0.00412   -0.10374   -0.14058
  6 Pd   -0.13882   -0.29428   -0.07565
  7 Pd   -0.14012    0.25107    0.30180
  8 Pd    0.02754   -0.00788   -0.25142
  9 Pd    0.12587   -0.22882    0.22367
 10 Pd    0.09076   -0.09288    0.10873
 11 Au    0.12025   -0.13035   -0.33665
 12 Pd   -0.10524   -0.13454    0.20377
 13 Pd    0.00741   -0.27909   -0.10757
 14 Pd   -0.24876   -0.13820   -0.12502
 15 Au   -0.17631    0.15507   -0.36076
 16 Pd   -0.27195    0.30567    0.04973
 17 Au    0.04612   -0.35260   -0.00184
 18 Au   -0.26581    0.00758    0.75241
 19 Pd   -0.00482    0.22617    0.38400
 20 Pd    0.05914   -0.00412   -1.03244
 21 Pd   -0.09126    0.10018    0.10139
 22 Au   -0.12968    0.13000   -0.31781
 23 Pd   -0.16336    0.00173    0.08953
 24 Pd   -0.15333    0.00268    0.35733
 25 Pd    0.13262    0.27943   -0.06484
 26 Pd    0.00590   -0.00355    0.02064
 27 Pd    0.14773   -0.15564    0.04615
 28 Pd    0.10895    0.11612    0.03344
 29 Pd   -0.00191    0.12787   -0.10498
 30 Pd   -0.12360   -0.09608   -0.20830
 31 Pd   -0.08460   -0.08830    0.10955
 32 Au   -0.12099   -0.12968   -0.33467
 33 Pd    0.12364    0.00107    0.06799
 34 Pd   -0.01404   -0.00122    0.22980
 35 Pd    0.26721   -0.26726   -0.28442
 36 Pd    0.13684   -0.00161   -0.08005
 37 Au    0.36729    0.20256    0.27352
 38 Pd   -0.00786   -0.12301    0.04438
 39 Pd    0.09145   -0.12774    0.33252
 40 Pd    0.00522    0.09410   -0.05385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.000777    0.011900    9.960342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002022    2.014239   10.019949    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004544    2.020067   12.029261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009562    0.026746   12.014540    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974641    0.013866   14.015746    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993245    1.995074   13.996837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974327    1.976020   16.008778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979645    0.025107   16.046522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990963   -0.000788   17.996648    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006243    1.982565   18.044157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997285    4.001607   10.010873    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005682    6.003307    9.966335    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977685    6.002888   12.025824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994397    3.982986   11.994690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963333    3.997075   13.998392    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976026    6.031850   13.974819    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961014    6.046909   16.021316    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998269    3.975635   16.016158    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.961629    4.011653   18.097031    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993175    6.038960   18.060189    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999571    4.010483   19.923993    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989978    0.010018   10.010139    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969794    2.018447    9.968219    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982768    2.005620   12.014401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967429    0.000268   12.041180    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012366    0.027943   14.004411    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983352    2.005093   14.012958    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013877    1.989884   16.020957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993657    0.011612   16.019686    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998913    0.012787   18.011292    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970402    1.995839   18.000960    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990644    4.002064   10.010955    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.970663    6.003374    9.966533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011468    6.016449   12.012246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981358    4.010772   12.028428    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025825    3.984169   13.982452    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996446    6.016181   14.002890    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.035833    6.036598   16.043694    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981976    3.998593   16.020780    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008248    3.998121   18.055041    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983284    6.025753   18.016405    ( 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 11:48:03  -124.505290  -1.44
iter:   2 11:49:06  -159.810563  -1.24  -1.81
iter:   3 11:50:07  -121.912520  -1.80  -1.44
iter:   4 11:51:10  -118.764722  -2.21  -1.97
iter:   5 11:52:14  -118.546089  -3.05  -2.34
iter:   6 11:53:16  -118.531473c -3.09  -2.45
iter:   7 11:54:19  -118.347768c -3.57  -2.41
iter:   8 11:55:23  -118.285345c -3.30  -2.65
iter:   9 11:56:26  -118.278263c -3.97  -2.89
iter:  10 11:57:30  -118.274438c -4.51  -2.96
iter:  11 11:58:33  -118.269975c -4.59  -3.05
iter:  12 11:59:36  -118.270304c -4.54  -3.17
iter:  13 12:00:38  -118.283456c -4.69  -3.28
iter:  14 12:01:41  -118.270089c -5.11  -3.08
iter:  15 12:02:44  -118.269317c -5.23  -3.45
iter:  16 12:03:48  -118.268722c -5.26  -3.70
iter:  17 12:04:51  -118.269121c -5.72  -3.75
iter:  18 12:05:55  -118.268556c -6.14  -3.80
iter:  19 12:06:59  -118.268465c -6.13  -3.94
iter:  20 12:08:01  -118.268635c -6.47  -4.08c
iter:  21 12:09:05  -118.268422c -6.44  -4.00
iter:  22 12:10:09  -118.268458c -6.91  -4.15c
iter:  23 12:11:14  -118.268568c -6.83  -4.32c
iter:  24 12:12:17  -118.268491c -6.99  -4.47c
iter:  25 12:13:19  -118.268563c -7.38  -4.52c
iter:  26 12:14:21  -118.268517c -7.36  -4.75c
iter:  27 12:15:24  -118.268487c -7.73c -4.88c

Converged after 27 iterations.

Dipole moment: (-3.980269, -6.246146, 0.253662) |e|*Ang

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

Kinetic:       -202.847449
Potential:      +26.331123
External:        +0.000000
XC:             +62.459526
Entropy (-ST):   -2.314360
Local:           -3.054507
--------------------------
Free energy:   -119.425667
Extrapolated:  -118.268487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30738    1.36808
  0   307     -0.28533    1.26915
  0   308     -0.27069    1.20006
  0   309     -0.21435    0.92126

  1   306     -0.24271    1.06278
  1   307     -0.23761    1.03733
  1   308     -0.21586    0.92875
  1   309     -0.20004    0.85065


Fermi level: -0.23014

No gap

Forces in eV/Ang:
  0 Au   -0.00069    0.02869   -0.05084
  1 Pd    0.03049    0.02036    0.03689
  2 Pd   -0.09438   -0.07451   -0.04457
  3 Pd   -0.04696   -0.01781   -0.09424
  4 Pd   -0.01597    0.05029   -0.03612
  5 Pd    0.00144   -0.01709    0.07247
  6 Pd   -0.00536    0.08687    0.06687
  7 Pd    0.03623   -0.02498    0.02074
  8 Pd   -0.01368    0.01731   -0.02267
  9 Pd    0.01505   -0.14653    0.08959
 10 Pd    0.00227   -0.04437    0.08676
 11 Au    0.01812   -0.01572   -0.07271
 12 Pd   -0.04554    0.07393   -0.18358
 13 Pd    0.01935    0.03577   -0.00307
 14 Pd    0.00800   -0.02740    0.14033
 15 Au    0.09812   -0.04319    0.16584
 16 Pd    0.06523   -0.10289    0.03501
 17 Au   -0.04463    0.08792    0.04956
 18 Au   -0.24206   -0.01478    0.15532
 19 Pd   -0.00284    0.12889    0.00512
 20 Pd    0.11530   -0.02108   -0.47970
 21 Pd   -0.01247    0.05126    0.08186
 22 Au   -0.01922    0.01935   -0.05568
 23 Pd    0.08724    0.00256   -0.04246
 24 Pd    0.06540    0.04845   -0.10631
 25 Pd   -0.01615   -0.00020    0.12371
 26 Pd    0.00376   -0.00191    0.00178
 27 Pd    0.02262   -0.01793   -0.00978
 28 Pd   -0.00667    0.05473   -0.04703
 29 Pd    0.01643    0.09328    0.03787
 30 Pd   -0.04536   -0.05017   -0.05498
 31 Pd   -0.01493   -0.05523    0.07700
 32 Au   -0.00048   -0.01102   -0.11955
 33 Pd    0.01521   -0.00107   -0.01163
 34 Pd   -0.00827   -0.04830   -0.08093
 35 Pd   -0.01332    0.03294    0.04646
 36 Pd   -0.02491   -0.00093    0.07425
 37 Au   -0.16049   -0.05985   -0.09739
 38 Pd    0.05433   -0.03858    0.10002
 39 Pd    0.12784   -0.04677    0.05054
 40 Pd    0.04085    0.04948    0.07511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002811    0.017049    9.948098    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006776    2.017952   10.027351    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996921    2.014338   12.028365    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007076    0.029282   12.005715    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970608    0.021718   14.012594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993334    1.991454   14.002436    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971407    1.980619   16.014852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981271    0.026580   16.053869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989923    0.000982   17.989935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010010    1.962628   18.057754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999058    3.995174   10.022228    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.009692    5.999392    9.952696    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970916    6.008748   12.009083    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996647    3.982227   11.992546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960035    3.991745   14.011706    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.983841    6.029710   13.986975    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963611    6.040742   16.025997    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994141    3.979371   16.021572    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.930578    4.010156   18.126727    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992781    6.056915   18.067201    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.013228    4.008098   19.853965    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987076    0.017330   10.020833    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.965505    2.022756    9.956766    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989606    2.005930   12.011240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972036    0.005634   12.035504    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012820    0.032614   14.016910    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983864    2.004824   14.013501    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.018842    1.985300   16.020658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994755    0.019574   16.015082    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000685    0.025180   18.013688    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963344    1.988715   17.991423    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987583    3.994515   10.021252    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.968578    5.999986    9.947782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015215    6.016350   12.012111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980213    4.005446   12.023398    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.028849    3.983299   13.982778    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996008    6.016052   14.009702    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.024374    6.033426   16.037590    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987811    3.992290   16.032511    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023825    3.990838   18.066176    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987858    6.032768   18.023751    ( 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 12:17:07  -120.025359  -2.20
iter:   2 12:18:15  -139.236999  -1.64  -2.09
iter:   3 12:19:16  -120.187867  -2.18  -1.60
iter:   4 12:20:20  -118.429315  -2.71  -2.17
iter:   5 12:21:22  -118.359566  -3.39  -2.74
iter:   6 12:22:22  -118.351385c -4.18  -2.91
iter:   7 12:23:23  -118.338178c -4.54  -3.03
iter:   8 12:24:24  -118.333997c -4.45  -3.20
iter:   9 12:25:26  -118.334207c -4.90  -3.38
iter:  10 12:26:28  -118.332844c -5.22  -3.44
iter:  11 12:27:28  -118.332699c -5.41  -3.56
iter:  12 12:28:30  -118.332837c -5.43  -3.69
iter:  13 12:29:32  -118.332893c -5.84  -3.85
iter:  14 12:30:33  -118.333175c -5.96  -3.90
iter:  15 12:31:34  -118.332597c -6.16  -3.97
iter:  16 12:32:36  -118.332641c -6.46  -4.12c
iter:  17 12:33:35  -118.332446c -6.77  -4.19c
iter:  18 12:34:37  -118.332431c -6.54  -4.27c
iter:  19 12:35:39  -118.332406c -7.14  -4.52c
iter:  20 12:36:41  -118.332448c -7.31  -4.58c
iter:  21 12:37:42  -118.332640c -7.17  -4.73c
iter:  22 12:38:44  -118.332492c -7.58c -4.35c

Converged after 22 iterations.

Dipole moment: (-3.828307, -8.828963, 0.242523) |e|*Ang

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

Kinetic:       -203.740607
Potential:      +26.961994
External:        +0.000000
XC:             +62.646626
Entropy (-ST):   -2.307383
Local:           -3.046814
--------------------------
Free energy:   -119.486183
Extrapolated:  -118.332492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31626    1.36979
  0   307     -0.29407    1.27034
  0   308     -0.27733    1.19115
  0   309     -0.21972    0.90580

  1   306     -0.25102    1.06193
  1   307     -0.24501    1.03192
  1   308     -0.22460    0.92999
  1   309     -0.20600    0.83833


Fermi level: -0.23862

No gap

Forces in eV/Ang:
  0 Au   -0.01073    0.01472   -0.04684
  1 Pd   -0.00226    0.00618    0.00154
  2 Pd   -0.04547   -0.02979   -0.03349
  3 Pd   -0.03751   -0.07676   -0.00189
  4 Pd    0.04098   -0.04227   -0.01126
  5 Pd    0.00376    0.01197    0.03605
  6 Pd    0.06315    0.07400    0.08063
  7 Pd   -0.00493   -0.00996   -0.02666
  8 Pd   -0.03933    0.01548    0.00803
  9 Pd   -0.02088   -0.08404   -0.03916
 10 Pd   -0.00229   -0.02790    0.04569
 11 Au    0.00831    0.00143   -0.02533
 12 Pd    0.02092    0.03693   -0.04800
 13 Pd   -0.02837    0.06702    0.07893
 14 Pd    0.02911    0.03290    0.01282
 15 Au   -0.03981    0.00405   -0.01179
 16 Pd    0.03893   -0.06144    0.03142
 17 Au   -0.03101   -0.00646    0.18428
 18 Au   -0.15836   -0.02460    0.00964
 19 Pd   -0.00251    0.09875   -0.07258
 20 Pd    0.09631   -0.01374   -0.14067
 21 Pd    0.00992    0.00691    0.03836
 22 Au    0.01218   -0.00865   -0.05942
 23 Pd    0.05107   -0.01992    0.04066
 24 Pd    0.02428   -0.00913   -0.09459
 25 Pd   -0.01852   -0.02262   -0.00321
 26 Pd   -0.00866    0.02203   -0.00735
 27 Pd   -0.05834    0.06944   -0.01037
 28 Pd   -0.00773   -0.06596   -0.01876
 29 Pd    0.04481   -0.00013    0.02882
 30 Pd   -0.01868   -0.06295    0.03113
 31 Pd    0.00076   -0.00502    0.02432
 32 Au   -0.01364    0.00396   -0.06583
 33 Pd    0.00880    0.02732   -0.00605
 34 Pd    0.02367    0.01385   -0.03432
 35 Pd   -0.01272    0.00704    0.05326
 36 Pd    0.00724   -0.00320    0.02900
 37 Au   -0.01113   -0.05359    0.05709
 38 Pd   -0.01529    0.04063    0.05504
 39 Pd    0.15040   -0.00518   -0.10959
 40 Pd   -0.03894    0.08180    0.00461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.003108    0.022224    9.933268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009117    2.021072   10.032231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988463    2.008777   12.025038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001908    0.021530   12.002357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973655    0.020145   14.010019    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993873    1.990818   14.008868    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978037    1.990830   16.028272    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980219    0.027688   16.055509    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984129    0.003866   17.986311    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009616    1.940512   18.059715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000175    3.987784   10.034354    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013482    5.996941    9.940758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970187    6.015461   11.996672    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    3.989276   12.001973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960869    3.993077   14.018271    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980236    6.030532   13.987799    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968180    6.031719   16.032811    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.988342    3.977408   16.049906    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.892933    4.006098   18.146436    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992223    6.080242   18.062828    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.033118    4.005107   19.796397    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986552    0.022184   10.031586    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.964418    2.024352    9.941089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998518    2.003261   12.016305    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.976286    0.006659   12.022396    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011393    0.033514   14.021314    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982904    2.007794   14.012849    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013832    1.991982   16.019412    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994950    0.014531   16.010714    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007760    0.031421   18.017996    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956759    1.976055   17.990178    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985748    3.989915   10.029914    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964851    5.998123    9.927952    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018988    6.020175   12.011709    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982963    4.005116   12.018124    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.030351    3.981914   13.988307    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997870    6.015532   14.016110    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.020659    6.026019   16.045098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988087    3.994412   16.045635    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052420    3.986033   18.057952    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984351    6.048031   18.027139    ( 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 12:40:17  -120.270524  -2.22
iter:   2 12:41:17  -143.058241  -1.57  -2.06
iter:   3 12:42:17  -120.581322  -2.13  -1.56
iter:   4 12:43:34  -118.467211  -2.64  -2.14
iter:   5 12:44:34  -118.397206  -3.34  -2.77
iter:   6 12:45:32  -118.387506c -4.27  -2.91
iter:   7 12:46:33  -118.377563c -4.64  -3.08
iter:   8 12:47:34  -118.373503c -4.40  -3.19
iter:   9 12:48:35  -118.372855c -4.92  -3.38
iter:  10 12:49:35  -118.371110c -5.19  -3.46
iter:  11 12:50:35  -118.370910c -5.74  -3.56
iter:  12 12:51:35  -118.370695c -5.55  -3.65
iter:  13 12:52:37  -118.370777c -5.63  -3.77
iter:  14 12:53:39  -118.370565c -6.08  -3.95
iter:  15 12:54:38  -118.370459c -6.32  -4.17c
iter:  16 12:55:40  -118.370429c -6.42  -4.01c
iter:  17 12:56:41  -118.370358c -7.00  -4.37c
iter:  18 12:57:42  -118.370466c -7.11  -4.37c
iter:  19 12:58:44  -118.370483c -7.19  -4.46c
iter:  20 12:59:45  -118.370484c -7.35  -4.58c
iter:  21 13:00:46  -118.370517c -7.77c -4.72c

Converged after 21 iterations.

Dipole moment: (-3.553228, -9.165061, 0.230849) |e|*Ang

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

Kinetic:       -204.414303
Potential:      +27.439367
External:        +0.000000
XC:             +62.793647
Entropy (-ST):   -2.296982
Local:           -3.040737
--------------------------
Free energy:   -119.519007
Extrapolated:  -118.370517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32598    1.37135
  0   307     -0.30398    1.27290
  0   308     -0.28537    1.18478
  0   309     -0.22735    0.89721

  1   306     -0.25912    1.05562
  1   307     -0.25215    1.02084
  1   308     -0.23474    0.93387
  1   309     -0.21326    0.82812


Fermi level: -0.24798

No gap

Forces in eV/Ang:
  0 Au    0.00092   -0.01045   -0.03676
  1 Pd   -0.00416   -0.00020    0.02427
  2 Pd    0.01876   -0.00978    0.00756
  3 Pd   -0.01791   -0.01779    0.00914
  4 Pd   -0.00048   -0.01055    0.02817
  5 Pd   -0.02274    0.03836   -0.00712
  6 Pd   -0.00955   -0.00125   -0.00131
  7 Pd    0.00417   -0.02395   -0.06862
  8 Pd   -0.04900    0.00091    0.03245
  9 Pd   -0.01837   -0.02670   -0.04119
 10 Pd    0.00504    0.01005   -0.00304
 11 Au   -0.00431    0.00229    0.00615
 12 Pd   -0.00166    0.00970   -0.01126
 13 Pd   -0.00530    0.01564    0.05402
 14 Pd    0.02538    0.01811   -0.01673
 15 Au   -0.00830   -0.03112    0.02401
 16 Pd    0.01671   -0.01582    0.02139
 17 Au   -0.01652    0.02804    0.11787
 18 Au   -0.02405    0.00226    0.00385
 19 Pd   -0.01604    0.02482   -0.05239
 20 Pd    0.03871    0.00422    0.02885
 21 Pd    0.00268   -0.00938   -0.00883
 22 Au    0.00466   -0.00763   -0.03942
 23 Pd   -0.01855    0.00056    0.03663
 24 Pd    0.01552   -0.03819   -0.02200
 25 Pd    0.00259   -0.04783   -0.02691
 26 Pd    0.03568   -0.00707    0.03656
 27 Pd   -0.02008    0.00983   -0.01400
 28 Pd    0.00142   -0.01881   -0.03532
 29 Pd    0.02669   -0.03213    0.00750
 30 Pd    0.00041   -0.07817    0.04439
 31 Pd    0.00007    0.01344    0.01461
 32 Au   -0.00169    0.00049   -0.01631
 33 Pd    0.00969   -0.00098    0.00919
 34 Pd    0.01034    0.04906    0.00232
 35 Pd   -0.03640    0.04102    0.03692
 36 Pd    0.00614    0.00097   -0.01942
 37 Au   -0.01468    0.00641   -0.00029
 38 Pd    0.00140    0.02213   -0.04943
 39 Pd    0.09219    0.00705   -0.09305
 40 Pd   -0.03005    0.08227    0.02215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.003712    0.022870    9.922914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009867    2.022373   10.037804    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988083    2.005537   12.025384    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998168    0.018060   12.001606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973558    0.019676   14.012748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990999    1.995118   14.010058    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977708    1.993353   16.031930    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980640    0.025224   16.048169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976227    0.004886   17.988567    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007770    1.928885   18.056911    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001437    3.986424   10.038439    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014464    5.995997    9.936578    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968715    6.018981   11.990141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992621    3.992551   12.010815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963694    3.994859   14.019362    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979306    6.026438   13.992594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971538    6.026988   16.037899    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.984296    3.980886   16.072636    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.876509    4.005273   18.156423    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989915    6.091601   18.056310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.044753    4.004639   19.776067    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986277    0.023198   10.034494    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.964040    2.024455    9.930384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998915    2.002782   12.021906    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979821    0.002629   12.016053    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011606    0.028342   14.020513    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987484    2.007484   14.017633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010918    1.993966   16.017282    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995444    0.012186   16.004424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013133    0.030510   18.020206    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954186    1.961749   17.994174    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984817    3.989470   10.035399    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.963372    5.997152    9.918286    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.021780    6.020891   12.012877    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984767    4.010746   12.016727    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.026573    3.986644   13.994207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999164    6.015524   14.015904    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.016557    6.024929   16.046111    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989179    3.996775   16.043809    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.073390    3.984701   18.045749    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980267    6.063445   18.031850    ( 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 13:02:17  -118.582302  -2.71
iter:   2 13:03:18  -121.485193  -2.66  -2.56
iter:   3 13:04:18  -118.398717  -3.03  -1.99
iter:   4 13:05:18  -118.399181  -3.95  -3.13
iter:   5 13:06:19  -118.388819c -4.67  -3.08
iter:   6 13:07:18  -118.387559c -4.90  -3.31
iter:   7 13:08:16  -118.386193c -5.00  -3.39
iter:   8 13:09:18  -118.385715c -5.19  -3.61
iter:   9 13:10:19  -118.386417c -5.70  -3.72
iter:  10 13:11:18  -118.385304c -5.81  -3.72
iter:  11 13:12:19  -118.385061c -5.81  -3.84
iter:  12 13:13:20  -118.384937c -6.28  -4.06c
iter:  13 13:14:20  -118.384860c -6.43  -4.01c
iter:  14 13:15:20  -118.384929c -6.56  -4.24c
iter:  15 13:16:38  -118.384821c -6.84  -4.37c
iter:  16 13:17:41  -118.384998c -6.95  -4.31c
iter:  17 13:18:44  -118.384999c -7.24  -4.42c
iter:  18 13:19:44  -118.385011c -7.62c -4.55c

Converged after 18 iterations.

Dipole moment: (-3.334747, -8.417955, 0.226360) |e|*Ang

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

Kinetic:       -205.036962
Potential:      +27.939586
External:        +0.000000
XC:             +62.893509
Entropy (-ST):   -2.290360
Local:           -3.035964
--------------------------
Free energy:   -119.530191
Extrapolated:  -118.385011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33069    1.37250
  0   307     -0.30805    1.27117
  0   308     -0.28946    1.18307
  0   309     -0.23163    0.89637

  1   306     -0.26238    1.04970
  1   307     -0.25518    1.01376
  1   308     -0.23937    0.93479
  1   309     -0.21789    0.82900


Fermi level: -0.25243

No gap

Forces in eV/Ang:
  0 Au    0.00301   -0.00392   -0.02363
  1 Pd   -0.00504    0.00215    0.01931
  2 Pd   -0.00173    0.00281   -0.00312
  3 Pd   -0.00256   -0.01002    0.02442
  4 Pd    0.00719   -0.02048    0.00932
  5 Pd   -0.00643    0.02349    0.01243
  6 Pd   -0.00840   -0.01168    0.00228
  7 Pd   -0.01107    0.01082   -0.02786
  8 Pd   -0.01471   -0.00154    0.01098
  9 Pd   -0.00883   -0.00232   -0.02392
 10 Pd    0.00717    0.00464   -0.01448
 11 Au   -0.00136   -0.00158    0.02280
 12 Pd    0.01639    0.00209    0.01688
 13 Pd   -0.00092    0.00474   -0.00096
 14 Pd    0.00910    0.01168   -0.01190
 15 Au   -0.02564   -0.01058   -0.00840
 16 Pd   -0.03060    0.01438    0.01441
 17 Au   -0.01562   -0.01202    0.04931
 18 Au    0.00125    0.00461    0.00628
 19 Pd   -0.01305   -0.00351    0.00403
 20 Pd    0.02749    0.00998    0.02533
 21 Pd    0.00014   -0.00534   -0.01313
 22 Au    0.00088   -0.00034    0.00647
 23 Pd    0.00903    0.00379    0.02664
 24 Pd    0.00235    0.00560    0.00078
 25 Pd    0.00273   -0.00378   -0.03669
 26 Pd   -0.00289    0.00476   -0.01308
 27 Pd   -0.00215   -0.01900   -0.01445
 28 Pd   -0.00533   -0.01391   -0.01314
 29 Pd   -0.01210   -0.02622   -0.01024
 30 Pd    0.01397   -0.02948    0.01480
 31 Pd   -0.00122    0.00570    0.00741
 32 Au   -0.00135    0.00096   -0.00484
 33 Pd   -0.01226   -0.00137   -0.00152
 34 Pd   -0.00094   -0.00784    0.01897
 35 Pd   -0.00591    0.00059    0.01512
 36 Pd    0.01750   -0.00179   -0.01071
 37 Au    0.03140    0.02817   -0.00268
 38 Pd    0.02204    0.00821   -0.03071
 39 Pd    0.02994    0.00446   -0.02061
 40 Pd   -0.01163    0.03272    0.00284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.004204    0.022754    9.917424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009607    2.023069   10.041625    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987030    2.004692   12.024697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996741    0.015905   12.003872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974384    0.017310   14.014167    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.989653    1.998794   14.012447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976625    1.993080   16.033541    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979554    0.025966   16.043393    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972693    0.005039   17.990195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006393    1.925108   18.053978    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002615    3.986361   10.038119    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014646    5.995482    9.938042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970197    6.020510   11.989621    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992405    3.994115   12.012465    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965458    3.996511   14.019112    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976510    6.024026   13.993602    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968800    6.027089   16.041019    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981164    3.980611   16.083901    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.871425    4.005550   18.160412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987793    6.094480   18.055560    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.051492    4.005636   19.771433    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986152    0.023124   10.034072    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.963937    2.024581    9.928607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000854    2.003158   12.026118    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981297    0.002925   12.014044    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011861    0.026884   14.016610    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987999    2.008053   14.016881    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010184    1.991889   16.014957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994814    0.010288   16.001183    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012814    0.027724   18.019641    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955082    1.954791   17.996421    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984362    3.989673   10.038016    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962874    5.996994    9.914776    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.020900    6.020893   12.012819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984966    4.010478   12.018243    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025026    3.987834   13.997642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001481    6.015282   14.015098    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018605    6.027792   16.045375    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992567    3.998029   16.040411    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.082402    3.984636   18.041058    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978255    6.071052   18.033667    ( 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 13:21:13  -118.415342  -3.39
iter:   2 13:22:13  -118.405543  -3.86  -3.03
iter:   3 13:23:15  -118.395401c -4.47  -3.11
iter:   4 13:24:15  -118.395720c -4.86  -3.32
iter:   5 13:25:16  -118.389644c -5.29  -3.21
iter:   6 13:26:28  -118.389446c -5.65  -3.70
iter:   7 13:27:30  -118.389159c -5.57  -3.82
iter:   8 13:28:33  -118.389157c -6.04  -4.06c
iter:   9 13:29:38  -118.389117c -6.33  -4.15c
iter:  10 13:30:38  -118.388900c -6.54  -4.28c
iter:  11 13:31:28  -118.389069c -6.55  -4.13c
iter:  12 13:32:16  -118.388965c -7.12  -4.41c
iter:  13 13:33:06  -118.388979c -7.18  -4.51c
iter:  14 13:34:03  -118.389004c -7.23  -4.69c
iter:  15 13:35:04  -118.389010c -7.48c -4.82c

Converged after 15 iterations.

Dipole moment: (-3.180095, -7.975210, 0.224945) |e|*Ang

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

Kinetic:       -205.305880
Potential:      +28.180874
External:        +0.000000
XC:             +62.928166
Entropy (-ST):   -2.288409
Local:           -3.047967
--------------------------
Free energy:   -119.533215
Extrapolated:  -118.389010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33197    1.37307
  0   307     -0.30908    1.27061
  0   308     -0.29088    1.18441
  0   309     -0.23271    0.89606

  1   306     -0.26287    1.04645
  1   307     -0.25598    1.01204
  1   308     -0.24004    0.93245
  1   309     -0.21947    0.83111


Fermi level: -0.25357

No gap

Forces in eV/Ang:
  0 Au    0.00389   -0.00391   -0.00846
  1 Pd    0.00057   -0.00486    0.02155
  2 Pd    0.00611   -0.00029    0.00344
  3 Pd   -0.00061    0.00926    0.01029
  4 Pd   -0.00173    0.00181   -0.00222
  5 Pd   -0.00797    0.01415    0.00291
  6 Pd   -0.01327   -0.01065   -0.00828
  7 Pd   -0.00890   -0.00414   -0.01232
  8 Pd   -0.00216   -0.00148    0.00764
  9 Pd   -0.00356    0.00445   -0.00515
 10 Pd   -0.00236    0.00695   -0.00760
 11 Au   -0.00282    0.00369    0.01562
 12 Pd   -0.00401   -0.00142   -0.00216
 13 Pd   -0.00002   -0.00676    0.00333
 14 Pd    0.00650   -0.00166   -0.00232
 15 Au   -0.00277   -0.01127    0.01185
 16 Pd   -0.01146    0.00962    0.00734
 17 Au    0.00279    0.00411    0.01174
 18 Au    0.01054    0.00502    0.01310
 19 Pd   -0.00738   -0.00136   -0.00099
 20 Pd    0.01747    0.00191   -0.00256
 21 Pd   -0.00261    0.00038   -0.00093
 22 Au   -0.00089    0.00207    0.01636
 23 Pd   -0.00649    0.00191    0.00696
 24 Pd    0.00503   -0.00440   -0.00195
 25 Pd   -0.00197   -0.00452   -0.02139
 26 Pd    0.00746   -0.00329   -0.00405
 27 Pd    0.00825   -0.00770   -0.00646
 28 Pd   -0.00180    0.00604   -0.01601
 29 Pd   -0.01762   -0.01048   -0.00992
 30 Pd    0.00414   -0.01368   -0.00014
 31 Pd    0.00457    0.00069    0.00661
 32 Au    0.00296   -0.00200    0.01127
 33 Pd    0.00297   -0.00219    0.00346
 34 Pd    0.00298    0.00633    0.00449
 35 Pd   -0.00763    0.00681    0.01503
 36 Pd    0.00491   -0.00037   -0.01857
 37 Au    0.00398    0.00205   -0.01301
 38 Pd    0.00612   -0.00269   -0.00991
 39 Pd    0.01670    0.00192   -0.01656
 40 Pd   -0.00492    0.01091    0.00540

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.955    28.955   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.470   117.470   1.4% ||
Hamiltonian:                                16.832     0.108   0.0% |
 Atomic:                                     3.573     2.471   0.0% |
  XC Correction:                             1.102     1.102   0.0% |
 Calculate atomic Hamiltonians:              9.215     9.215   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 3.874     3.874   0.0% |
LCAO initialization:                        87.160     0.375   0.0% |
 LCAO eigensolver:                           6.016     0.002   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.309     0.309   0.0% |
  Potential matrix:                          5.590     5.590   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              79.491    79.491   0.9% |
 Set positions (LCAO WFS):                   1.278     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.719     0.719   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.639     0.639   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                8111.648   654.501   7.8% |--|
 Davidson:                                6447.753  1285.134  15.3% |-----|
  Apply H:                                 609.740   593.437   7.1% |--|
   HMM T:                                   16.304    16.304   0.2% |
  Subspace diag:                          1065.996     0.048   0.0% |
   calc_h_matrix:                          763.936   160.476   1.9% ||
    Apply H:                               603.460   586.888   7.0% |--|
     HMM T:                                 16.572    16.572   0.2% |
   diagonalize:                             32.375    32.375   0.4% |
   rotate_psi:                             269.636   269.636   3.2% ||
  calc. matrices:                         2245.705  1004.800  12.0% |----|
   Apply H:                               1240.905  1207.644  14.4% |-----|
    HMM T:                                  33.260    33.260   0.4% |
  diagonalize:                             751.578   751.578   8.9% |---|
  rotate_psi:                              489.601   489.601   5.8% |-|
 Density:                                  641.144     0.009   0.0% |
  Atomic density matrices:                   2.932     2.932   0.0% |
  Mix:                                     246.792   246.792   2.9% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          391.294   391.284   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              342.336     2.436   0.0% |
  Atomic:                                   60.904    37.914   0.5% |
   XC Correction:                           22.990    22.990   0.3% |
  Calculate atomic Hamiltonians:           192.780   192.780   2.3% ||
  Communicate:                               0.044     0.044   0.0% |
  Poisson:                                   1.310     1.310   0.0% |
  XC 3D grid:                               84.862    84.862   1.0% |
 Orthonormalize:                            25.914     0.004   0.0% |
  calc_s_matrix:                             3.510     3.510   0.0% |
  inverse-cholesky:                          0.345     0.345   0.0% |
  projections:                              14.497    14.497   0.2% |
  rotate_psi_s:                              7.559     7.559   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.031    40.031   0.5% |
-------------------------------------------------------------------
Total:                                              8402.786 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:35:24 2023
