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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    8415
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: -8282309.293808

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: 181.73 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:35  -152.417086
iter:   2 11:19:35  -146.663833  -1.28  -1.21
iter:   3 11:20:32  -153.098308  -1.57  -1.25
iter:   4 11:21:29  -144.015002  -1.42  -1.23
iter:   5 11:22:25  -135.026281  -0.68  -1.28
iter:   6 11:23:21  -128.292774  -1.13  -1.55
iter:   7 11:24:18  -121.047645  -1.77  -1.79
iter:   8 11:25:15  -119.590094  -2.37  -1.84
iter:   9 11:26:11  -118.304957  -1.91  -1.90
iter:  10 11:27:08  -118.473075  -2.44  -2.08
iter:  11 11:28:04  -118.136598  -3.10  -2.13
iter:  12 11:29:00  -117.867423  -3.23  -2.14
iter:  13 11:29:57  -117.884510c -2.95  -2.24
iter:  14 11:30:53  -117.687293c -2.99  -2.28
iter:  15 11:31:49  -117.707233c -3.49  -2.54
iter:  16 11:32:45  -117.608690c -3.25  -2.49
iter:  17 11:33:42  -117.611242c -4.06  -2.77
iter:  18 11:34:39  -117.626069c -4.02  -2.79
iter:  19 11:35:35  -117.584111c -3.94  -2.76
iter:  20 11:36:31  -117.585606c -4.39  -3.04
iter:  21 11:37:28  -117.582871c -4.72  -3.10
iter:  22 11:38:25  -117.581080c -5.16  -3.28
iter:  23 11:39:21  -117.580313c -5.44  -3.58
iter:  24 11:40:18  -117.579782c -5.61  -3.73
iter:  25 11:41:15  -117.579984c -6.19  -3.65
iter:  26 11:42:13  -117.579876c -6.66  -3.82
iter:  27 11:43:10  -117.580288c -6.10  -3.87
iter:  28 11:44:07  -117.580552c -6.71  -3.89
iter:  29 11:45:04  -117.580453c -6.71  -3.91
iter:  30 11:46:02  -117.580328c -6.85  -4.00c
iter:  31 11:46:59  -117.580179c -6.74  -4.13c
iter:  32 11:47:57  -117.580300c -7.24  -4.43c
iter:  33 11:48:54  -117.580083c -7.29  -4.41c
iter:  34 11:49:54  -117.580171c -7.83c -4.48c

Converged after 34 iterations.

Dipole moment: (-5.210161, 0.026522, 0.180632) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -188.842640
Potential:      +12.512412
External:        +0.000000
XC:             +63.240266
Entropy (-ST):   -2.380393
Local:           -3.300013
--------------------------
Free energy:   -118.770367
Extrapolated:  -117.580171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30209    1.51296
  0   309     -0.25287    1.31012
  0   310     -0.23247    1.21521
  0   311     -0.19821    1.04733

  1   308     -0.22622    1.18526
  1   309     -0.19843    1.04843
  1   310     -0.19006    1.00660
  1   311     -0.16526    0.88315


Fermi level: -0.18874

No gap

Forces in eV/Ang:
  0 Pd   -0.00753   -0.01216    0.25003
  1 Pd    0.01379    0.01476    0.26120
  2 Pd    0.10374   -0.12081   -0.11359
  3 Pd   -0.11340    0.11268   -0.11033
  4 Pd    0.00601    0.00026   -0.31328
  5 Pd    0.13578    0.14824   -0.29009
  6 Au   -0.39993    0.14672   -0.09629
  7 Au    0.17415   -0.34522    0.00785
  8 Pd   -0.13439   -0.15602    0.10986
  9 Au    0.17833    0.08723    0.91491
 10 Pd    0.13716    0.00999    0.11210
 11 Pd   -0.12243   -0.01973    0.09041
 12 Pd    0.22375    0.12263   -0.22256
 13 Pd   -0.11922   -0.11472   -0.13758
 14 Pd    0.29964   -0.00774   -0.03061
 15 Pd   -0.13029   -0.11734   -0.03076
 16 Pd    0.10925   -0.07413    0.04708
 17 Pd    0.12082    0.28187   -0.13071
 18 Pd    0.01773    0.15846    0.24079
 19 Pd   -0.01084   -0.18721    0.22578
 20 Pd    0.00612    0.04888   -1.01976
 21 Pd    0.00600    0.13194    0.10804
 22 Pd   -0.01326   -0.12432    0.09119
 23 Pd   -0.10987   -0.12639   -0.09712
 24 Pd    0.11903    0.23095   -0.23725
 25 Pd   -0.00758    0.26862   -0.02590
 26 Pd   -0.12173   -0.12349   -0.03449
 27 Pd    0.30272    0.09676   -0.07495
 28 Pd   -0.11520    0.13052    0.04984
 29 Pd    0.13141   -0.01925   -0.02285
 30 Pd   -0.13291    0.02033   -0.08777
 31 Pd   -0.12914   -0.12229   -0.02501
 32 Pd    0.12863    0.12726   -0.06699
 33 Au   -0.33345    0.17653   -0.30102
 34 Au    0.16940   -0.34105   -0.29646
 35 Pd   -0.31009   -0.27921    0.25842
 36 Au    0.17702    0.17582    0.35799
 37 Pd   -0.11517   -0.07371    0.07276
 38 Pd   -0.11374   -0.16648    0.17617
 39 Pd   -0.01650    0.02653    0.11008
 40 Au    0.00743    0.01215    0.31543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987456   -0.001216   10.025003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995037    2.006924   10.026120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998584    1.993366   11.994089    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982317    0.011268   11.994415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988810    0.000026   13.979567    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007235    2.020272   13.981886    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.948217    2.020120   16.006713    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.011072   -0.034522   16.017128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974770   -0.015602   18.032777    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011490    2.014171   18.113282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001926    4.011895   10.011210    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981414    6.014370   10.009041    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010584    6.028606   11.983192    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981735    3.999424   11.991690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018174    4.010121   14.007834    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980628    6.004609   14.007819    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999135    6.008930   16.021051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005739    4.039082   16.003272    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989982    4.026742   18.045869    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992573    5.997622   18.044369    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994269    4.015783   19.925262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999705    0.013194   10.010804    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981435    1.993015   10.009119    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988118    1.992808   11.995736    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994665    0.023095   11.981722    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998347    0.026862   14.008305    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970589    1.993098   14.007446    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.029376    2.015123   16.008848    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971242    0.013052   16.021327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012246   -0.001925   18.019506    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969471    2.007481   18.013013    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986191    3.998666    9.997499    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.995625    6.029068    9.993301    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.965759    6.033996   11.975346    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999702    3.976791   11.975802    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968096    3.982974   14.036737    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000464    6.033925   14.046695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987588    6.008972   16.023619    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971388    3.994247   16.033960    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997455    4.013548   18.032799    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983505    6.017558   18.053334    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:51:28  -126.038070  -1.44
iter:   2 11:52:26  -177.226853  -1.06  -1.77
iter:   3 11:53:19  -124.339603  -1.67  -1.36
iter:   4 11:54:13  -118.564362  -2.08  -1.90
iter:   5 11:55:10  -118.142503  -2.86  -2.31
iter:   6 11:56:08  -118.305284  -3.04  -2.42
iter:   7 11:57:06  -117.932754  -3.17  -2.33
iter:   8 11:58:04  -117.851252  -3.92  -2.58
iter:   9 11:59:01  -117.832873c -3.60  -2.79
iter:  10 11:59:58  -117.829146c -4.22  -2.95
iter:  11 12:00:55  -117.826170c -4.77  -3.02
iter:  12 12:01:50  -117.826768c -4.50  -3.09
iter:  13 12:02:47  -117.825399c -4.79  -3.08
iter:  14 12:03:42  -117.822440c -4.91  -3.23
iter:  15 12:04:38  -117.821608c -5.38  -3.41
iter:  16 12:05:35  -117.821140c -5.15  -3.57
iter:  17 12:06:33  -117.820908c -5.48  -3.84
iter:  18 12:07:29  -117.821051c -5.99  -3.94
iter:  19 12:08:26  -117.820714c -6.24  -3.97
iter:  20 12:09:24  -117.820974c -6.42  -3.79
iter:  21 12:10:21  -117.820794c -6.61  -4.01c
iter:  22 12:11:18  -117.820770c -6.59  -4.18c
iter:  23 12:12:14  -117.820757c -6.99  -4.31c
iter:  24 12:13:11  -117.820781c -7.11  -4.40c
iter:  25 12:14:07  -117.820702c -6.95  -4.44c
iter:  26 12:15:04  -117.821107c -7.01  -4.44c
iter:  27 12:15:59  -117.820765c -7.29  -4.16c
iter:  28 12:16:55  -117.820768c -7.79c -4.75c

Converged after 28 iterations.

Dipole moment: (-5.573195, -1.593068, 0.169318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -190.608637
Potential:      +13.819958
External:        +0.000000
XC:             +63.465964
Entropy (-ST):   -2.382025
Local:           -3.307041
--------------------------
Free energy:   -119.011780
Extrapolated:  -117.820768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29921    1.49021
  0   309     -0.25689    1.31379
  0   310     -0.23547    1.21429
  0   311     -0.20543    1.06735

  1   308     -0.22637    1.17044
  1   309     -0.20548    1.06759
  1   310     -0.19589    1.01972
  1   311     -0.16582    0.87011


Fermi level: -0.19194

No gap

Forces in eV/Ang:
  0 Pd    0.01515    0.00977    0.02355
  1 Pd    0.00349   -0.00116    0.04911
  2 Pd    0.02922   -0.01274    0.00021
  3 Pd   -0.00986    0.03314    0.00542
  4 Pd    0.08400    0.06915   -0.03761
  5 Pd   -0.04506   -0.05468    0.07215
  6 Au    0.27940   -0.05290    0.09756
  7 Au   -0.08486    0.23328    0.13940
  8 Pd    0.01107   -0.00709   -0.01949
  9 Au    0.00092   -0.35331    0.02894
 10 Pd    0.09654   -0.00454   -0.02899
 11 Pd   -0.09188   -0.00758   -0.08763
 12 Pd   -0.06023   -0.02964   -0.01260
 13 Pd    0.01440   -0.00559   -0.06009
 14 Pd   -0.01104    0.00861   -0.09100
 15 Pd    0.01602    0.01755   -0.14030
 16 Pd   -0.02528   -0.01453    0.10119
 17 Pd   -0.03105   -0.13252    0.14071
 18 Pd   -0.10184    0.02941    0.00512
 19 Pd   -0.00474    0.07269    0.08246
 20 Pd    0.01228    0.18980   -0.29645
 21 Pd   -0.00770    0.09862   -0.03253
 22 Pd   -0.00927   -0.09012   -0.08863
 23 Pd   -0.00344    0.01143   -0.04132
 24 Pd   -0.03057   -0.05961   -0.01842
 25 Pd   -0.01300   -0.01091   -0.09472
 26 Pd   -0.01531    0.02735   -0.15487
 27 Pd   -0.15306   -0.01393    0.11478
 28 Pd   -0.00988   -0.04842    0.06833
 29 Pd    0.03745    0.00532    0.00443
 30 Pd   -0.06887    0.00846    0.07192
 31 Pd   -0.06256   -0.06329   -0.01496
 32 Pd    0.04662    0.04300    0.01513
 33 Au    0.14929   -0.07592    0.11059
 34 Au   -0.07830    0.15011    0.11696
 35 Pd    0.06324    0.06867   -0.13012
 36 Au   -0.09763   -0.12212   -0.14268
 37 Pd    0.08440   -0.04140    0.03318
 38 Pd   -0.04155    0.10940    0.08374
 39 Pd    0.13047    0.02640   -0.01099
 40 Au   -0.01060   -0.00975    0.15510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988766   -0.000492   10.031356    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995595    2.007058   10.035075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003060    1.990168   11.992235    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979514    0.016263   11.993108    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996857    0.006574   13.970841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005211    2.017543   13.983928    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.968057    2.017535   16.014357    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005914   -0.018143   16.030448    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973601   -0.018846   18.032745    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.014519    1.982179   18.131113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013323    4.011630   10.010316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970701    6.013328   10.002240    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008576    6.027824   11.978328    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981130    3.997002   11.983734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022072    4.010808   13.998719    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979995    6.004334   13.994036    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998545    6.006332   16.031403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004794    4.031193   16.014431    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980638    4.032139   18.050326    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991946    6.001412   18.055896    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995532    4.034549   19.880388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999075    0.024703   10.009508    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980340    1.982437   10.002237    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985980    1.991805   11.990223    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993736    0.021263   11.976066    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996992    0.030260   13.998916    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967132    1.993649   13.992222    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.019887    2.015401   16.018472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968407    0.010623   16.028615    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017957   -0.001739   18.019548    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960762    2.008616   18.018370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978141    3.990661    9.995671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.002158    6.035236    9.993627    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.974385    6.029724   11.980845    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995087    3.985368   11.981978    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968964    3.984866   14.028687    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.994146    6.025269   14.039099    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993674    6.003839   16.027959    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.965579    4.001853   16.044790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009528    4.016483   18.033574    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982624    6.016836   18.073213    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:18:20  -118.738923  -2.29
iter:   2 12:19:16  -122.588190  -2.19  -2.24
iter:   3 12:20:12  -119.008908  -2.51  -1.94
iter:   4 12:21:08  -117.908571  -3.27  -2.23
iter:   5 12:22:05  -117.903682  -3.75  -2.93
iter:   6 12:23:02  -117.880693c -4.30  -2.86
iter:   7 12:23:59  -117.878411c -4.78  -3.19
iter:   8 12:24:55  -117.874775c -4.68  -3.24
iter:   9 12:25:52  -117.874624c -5.25  -3.45
iter:  10 12:26:48  -117.874676c -5.50  -3.54
iter:  11 12:27:45  -117.874456c -5.52  -3.65
iter:  12 12:28:43  -117.875695c -5.80  -3.73
iter:  13 12:29:39  -117.874379c -6.05  -3.69
iter:  14 12:30:36  -117.874216c -6.24  -3.93
iter:  15 12:31:32  -117.874318c -6.47  -4.03c
iter:  16 12:32:29  -117.874076c -6.21  -4.12c
iter:  17 12:33:26  -117.874050c -6.79  -4.25c
iter:  18 12:34:20  -117.874000c -6.97  -4.33c
iter:  19 12:35:14  -117.874064c -7.35  -4.50c
iter:  20 12:36:12  -117.873914c -7.43c -4.46c

Converged after 20 iterations.

Dipole moment: (-5.766306, -3.257431, 0.157538) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.002532
Potential:      +14.922776
External:        +0.000000
XC:             +63.690521
Entropy (-ST):   -2.379084
Local:           -3.295137
--------------------------
Free energy:   -119.063456
Extrapolated:  -117.873914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30089    1.48249
  0   309     -0.26337    1.32624
  0   310     -0.23897    1.21325
  0   311     -0.20779    1.06064

  1   308     -0.23099    1.17487
  1   309     -0.20990    1.07111
  1   310     -0.19710    1.00724
  1   311     -0.16891    0.86709


Fermi level: -0.19565

No gap

Forces in eV/Ang:
  0 Pd    0.02294    0.01802   -0.02046
  1 Pd   -0.01113   -0.01787   -0.02127
  2 Pd   -0.05045    0.05259   -0.01447
  3 Pd    0.05194   -0.04902   -0.01808
  4 Pd   -0.01637   -0.01469    0.04667
  5 Pd    0.00378   -0.00125    0.04278
  6 Au    0.01453    0.02995    0.04707
  7 Au    0.00442   -0.01477    0.00379
  8 Pd   -0.03853   -0.01775    0.01778
  9 Au   -0.00177   -0.17514    0.05331
 10 Pd    0.00651   -0.03033   -0.01440
 11 Pd   -0.00111    0.02265   -0.03242
 12 Pd   -0.04175   -0.01942    0.02022
 13 Pd    0.03158    0.02242   -0.00485
 14 Pd   -0.02636   -0.01089    0.00945
 15 Pd    0.01245    0.04159    0.02078
 16 Pd   -0.01139    0.01240   -0.00921
 17 Pd   -0.00938   -0.05070    0.10352
 18 Pd   -0.08714   -0.03999   -0.04302
 19 Pd    0.01841    0.15473   -0.06026
 20 Pd    0.02294    0.10199   -0.09000
 21 Pd   -0.03316    0.01078   -0.01592
 22 Pd    0.01818    0.00129   -0.03191
 23 Pd    0.01949    0.03254   -0.00750
 24 Pd   -0.02012   -0.04528    0.02306
 25 Pd   -0.01922   -0.02866    0.00756
 26 Pd    0.03480    0.01699    0.02852
 27 Pd   -0.05047    0.00798    0.02204
 28 Pd    0.03138   -0.01133   -0.03191
 29 Pd    0.04696   -0.04645    0.02588
 30 Pd   -0.00555    0.00026    0.01890
 31 Pd   -0.01527   -0.01895   -0.00604
 32 Pd    0.01080    0.00728   -0.00032
 33 Au    0.02147   -0.00933   -0.04708
 34 Au   -0.01076    0.02293   -0.04854
 35 Pd    0.00072    0.00708   -0.03201
 36 Au    0.01689    0.00407   -0.01860
 37 Pd   -0.02878    0.03590   -0.00074
 38 Pd    0.04296   -0.01686   -0.00534
 39 Pd    0.06442   -0.01188   -0.01799
 40 Au   -0.00646    0.02566    0.13001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991928    0.001884   10.031580    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994423    2.004941   10.035943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998446    1.995318   11.989464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984720    0.012004   11.990052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997012    0.006510   13.972963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005709    2.017282   13.988554    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.973492    2.021172   16.021834    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005813   -0.017036   16.034524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967946   -0.022574   18.035403    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.015863    1.952260   18.146363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017765    4.007842   10.008765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967174    6.015772    9.996780    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003808    6.025725   11.978591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984379    3.998647   11.980419    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.021115    4.009609   13.997315    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980818    6.008919   13.992785    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997436    6.006859   16.033237    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003888    4.023982   16.029701    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967408    4.029299   18.047206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994014    6.020814   18.052473    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998740    4.052429   19.852896    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994822    0.029682   10.007644    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982243    1.979236    9.996820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987358    1.995035   11.987405    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991495    0.016135   11.976405    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994214    0.028753   13.997225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970004    1.995382   13.991527    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012363    2.016873   16.023469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971049    0.009118   16.026825    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.025863   -0.007527   18.022671    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957178    2.009039   18.021779    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.973544    3.985649    9.994326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.005792    6.038329    9.993393    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.977953    6.028167   11.975215    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.993231    3.989072   11.976370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.967978    3.985073   14.023652    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995290    6.024193   14.036267    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991254    6.006601   16.029339    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968865    4.001102   16.047777    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020682    4.015911   18.032017    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981620    6.019874   18.095988    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:37:40  -118.329962  -2.65
iter:   2 12:38:38  -124.531650  -2.29  -2.38
iter:   3 12:39:36  -118.215408  -2.68  -1.85
iter:   4 12:40:34  -117.908409  -3.38  -2.50
iter:   5 12:41:32  -117.908806c -4.03  -3.10
iter:   6 12:42:29  -117.899351c -4.63  -3.05
iter:   7 12:43:27  -117.895672c -5.09  -3.28
iter:   8 12:44:25  -117.894924c -5.04  -3.52
iter:   9 12:45:22  -117.895131c -5.50  -3.71
iter:  10 12:46:20  -117.894878c -5.85  -3.76
iter:  11 12:47:14  -117.895108c -5.89  -3.78
iter:  12 12:48:05  -117.894859c -6.04  -3.98
iter:  13 12:49:01  -117.895064c -6.26  -4.01c
iter:  14 12:50:00  -117.894747c -6.73  -4.12c
iter:  15 12:50:57  -117.894715c -6.70  -4.27c
iter:  16 12:51:54  -117.894671c -6.72  -4.42c
iter:  17 12:52:52  -117.894690c -7.14  -4.54c
iter:  18 12:53:49  -117.894650c -7.75c -4.63c

Converged after 18 iterations.

Dipole moment: (-5.674972, -2.634073, 0.148290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -193.410651
Potential:      +16.055294
External:        +0.000000
XC:             +63.935991
Entropy (-ST):   -2.376716
Local:           -3.286926
--------------------------
Free energy:   -119.083008
Extrapolated:  -117.894650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30466    1.47548
  0   309     -0.27227    1.34097
  0   310     -0.24289    1.20533
  0   311     -0.21248    1.05620

  1   308     -0.23729    1.17839
  1   309     -0.21645    1.07594
  1   310     -0.20195    1.00360
  1   311     -0.17375    0.86344


Fermi level: -0.20123

No gap

Forces in eV/Ang:
  0 Pd    0.01072    0.01037   -0.01448
  1 Pd   -0.01364   -0.01464   -0.02947
  2 Pd   -0.00932   -0.00150    0.01302
  3 Pd   -0.00402   -0.00751    0.00907
  4 Pd   -0.00380    0.00766    0.01558
  5 Pd   -0.00886    0.00135   -0.00710
  6 Au   -0.02483   -0.01264    0.02018
  7 Au   -0.00094   -0.01699   -0.04089
  8 Pd   -0.04864   -0.01110    0.02454
  9 Au   -0.00046   -0.02416    0.08131
 10 Pd   -0.00465   -0.01079   -0.02456
 11 Pd    0.00523    0.01052   -0.02230
 12 Pd    0.01197   -0.00433    0.00719
 13 Pd   -0.00076    0.02168    0.01862
 14 Pd    0.01001    0.00163    0.02223
 15 Pd    0.00065   -0.01461    0.03365
 16 Pd   -0.01973   -0.00377   -0.00616
 17 Pd    0.00347    0.00670    0.06045
 18 Pd   -0.00839   -0.02221   -0.00788
 19 Pd    0.00318    0.09029   -0.05470
 20 Pd    0.01120    0.03470   -0.05049
 21 Pd   -0.01040   -0.00477   -0.02502
 22 Pd    0.00908    0.00454   -0.01992
 23 Pd    0.02123    0.00112    0.01450
 24 Pd   -0.00533    0.01052    0.01003
 25 Pd    0.00835   -0.00357    0.01442
 26 Pd    0.00518    0.00506    0.03728
 27 Pd    0.01209   -0.00809   -0.00046
 28 Pd    0.00852    0.00220   -0.01617
 29 Pd    0.05179   -0.03221    0.02351
 30 Pd    0.00051   -0.02594    0.00838
 31 Pd   -0.00232   -0.00286   -0.03216
 32 Pd    0.00442    0.00350   -0.03091
 33 Au   -0.01217   -0.00145   -0.04737
 34 Au   -0.00233   -0.01387   -0.04721
 35 Pd   -0.00519    0.01284    0.02384
 36 Au   -0.00415   -0.00245    0.02161
 37 Pd    0.02303   -0.00341   -0.01110
 38 Pd   -0.00122    0.01883   -0.03070
 39 Pd    0.00341   -0.01474   -0.01736
 40 Au   -0.00274    0.00809    0.05420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994833    0.004365   10.030706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992088    2.002064   10.033514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996353    1.996195   11.990128    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985312    0.010399   11.990127    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997975    0.008844   13.974334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004204    2.016931   13.989339    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.975131    2.020047   16.028744    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.004730   -0.016288   16.032194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958504   -0.026119   18.039997    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016843    1.932782   18.167161    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020677    4.004911   10.004419    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964784    6.017972    9.990378    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003697    6.024258   11.978813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985211    4.001981   11.980614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023086    4.009579   13.998503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981044    6.008177   13.994880    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994020    6.005973   16.034838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003960    4.021198   16.045901    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960017    4.026044   18.045857    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995063    6.041507   18.045285    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001727    4.067073   19.827644    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991726    0.032775   10.003050    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984037    1.976875    9.990776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990588    1.996067   11.987606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989803    0.015721   11.976930    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994290    0.028402   13.997094    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971077    1.996792   13.994088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.009994    2.016222   16.026820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972663    0.008531   16.025150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.037363   -0.014268   18.027248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954425    2.005498   18.025140    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970150    3.982046    9.988704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008899    6.041051    9.988715    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.978825    6.026685   11.967160    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.991453    3.989722   11.968471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.966957    3.987353   14.024132    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.993929    6.021915   14.037254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994997    6.006049   16.028946    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968684    4.005038   16.046195    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027134    4.014051   18.029058    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980712    6.021974   18.115463    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:55:16  -118.095109  -2.78
iter:   2 12:56:12  -120.144763  -2.72  -2.56
iter:   3 12:57:09  -118.074440  -3.04  -2.08
iter:   4 12:58:07  -117.912955  -3.78  -2.61
iter:   5 12:59:04  -117.908354c -4.46  -3.24
iter:   6 13:00:01  -117.906983c -4.86  -3.28
iter:   7 13:00:59  -117.904359c -5.08  -3.48
iter:   8 13:01:56  -117.904157c -5.43  -3.64
iter:   9 13:02:54  -117.904396c -5.71  -3.73
iter:  10 13:03:53  -117.904319c -5.93  -3.91
iter:  11 13:04:50  -117.904530c -6.12  -3.85
iter:  12 13:05:47  -117.904272c -6.22  -4.04c
iter:  13 13:06:46  -117.904269c -6.75  -4.26c
iter:  14 13:07:43  -117.904123c -6.71  -4.31c
iter:  15 13:08:42  -117.904162c -6.90  -4.37c
iter:  16 13:09:41  -117.904066c -7.14  -4.52c
iter:  17 13:10:38  -117.904143c -7.46c -4.47c

Converged after 17 iterations.

Dipole moment: (-5.537915, -2.428224, 0.140609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -195.087454
Potential:      +17.429276
External:        +0.000000
XC:             +64.242918
Entropy (-ST):   -2.374964
Local:           -3.301400
--------------------------
Free energy:   -119.091625
Extrapolated:  -117.904143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30849    1.46903
  0   309     -0.28051    1.35305
  0   310     -0.24717    1.19952
  0   311     -0.21758    1.05425

  1   308     -0.24155    1.17241
  1   309     -0.22229    1.07766
  1   310     -0.20714    1.00207
  1   311     -0.17914    0.86294


Fermi level: -0.20672

No gap

Forces in eV/Ang:
  0 Pd   -0.00208    0.00183   -0.00931
  1 Pd   -0.00511   -0.00162   -0.01205
  2 Pd   -0.00189    0.00301    0.00638
  3 Pd    0.00074   -0.00194    0.00990
  4 Pd   -0.01875   -0.01334    0.00610
  5 Pd    0.00647    0.01739   -0.00437
  6 Au   -0.02903   -0.00586    0.00753
  7 Au    0.01443   -0.00052   -0.02139
  8 Pd   -0.02690    0.00209    0.01214
  9 Au    0.00428    0.00404    0.02804
 10 Pd   -0.00952   -0.00353   -0.01470
 11 Pd    0.00860    0.00502   -0.01016
 12 Pd    0.00602    0.00477   -0.00024
 13 Pd   -0.00229   -0.00497    0.00019
 14 Pd    0.00031   -0.00739    0.02661
 15 Pd    0.00905   -0.01373    0.03150
 16 Pd   -0.01609    0.00590    0.00113
 17 Pd    0.00255    0.01094    0.01677
 18 Pd    0.00679   -0.00488   -0.00244
 19 Pd    0.00065    0.03816   -0.03791
 20 Pd    0.00506    0.01975    0.01874
 21 Pd   -0.00071   -0.01160   -0.01509
 22 Pd    0.00597    0.00664   -0.00788
 23 Pd   -0.00431   -0.00054    0.00514
 24 Pd    0.00565    0.00849   -0.00145
 25 Pd    0.00617   -0.00797    0.00682
 26 Pd    0.00148    0.01654    0.02480
 27 Pd    0.01530   -0.01532   -0.00102
 28 Pd    0.00134   -0.00486   -0.00555
 29 Pd    0.01067   -0.00718    0.00035
 30 Pd    0.00868   -0.01492   -0.00272
 31 Pd   -0.00103    0.00048   -0.02756
 32 Pd    0.00204    0.00232   -0.02713
 33 Au   -0.01917    0.01260   -0.02323
 34 Au    0.01382   -0.01839   -0.01822
 35 Pd   -0.01411   -0.00624    0.02497
 36 Au    0.00814    0.01157   -0.01783
 37 Pd    0.00904    0.01136    0.00458
 38 Pd    0.00545   -0.01226   -0.00258
 39 Pd   -0.00916   -0.00575   -0.01536
 40 Au    0.00548   -0.02542    0.00347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995354    0.005250   10.029384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990926    2.001184   10.031685    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995639    1.996928   11.991018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985710    0.009808   11.991374    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996198    0.007956   13.975372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004474    2.018765   13.989595    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.973560    2.018864   16.031967    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005865   -0.014769   16.029871    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.952996   -0.026694   18.042458    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017598    1.926263   18.175451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020687    4.003690   10.001382    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964817    6.019125    9.987049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003871    6.024302   11.978835    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985322    4.002070   11.980259    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023333    4.008615   14.001653    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982426    6.006553   13.998582    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991027    6.006526   16.035922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004063    4.020964   16.052738    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958338    4.024762   18.045104    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995415    6.051828   18.039168    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003173    4.074304   19.822625    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990803    0.032585    9.999882    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985200    1.976681    9.987812    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990743    1.996430   11.988006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989907    0.016143   11.976830    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994930    0.027094   13.997373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971548    1.999482   13.996954    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010280    2.014050   16.028209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973244    0.007416   16.024385    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.041530   -0.016742   18.028363    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954523    2.002905   18.026016    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968851    3.980880    9.983866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010147    6.042217    9.984344    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.977571    6.027494   11.963008    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.992338    3.988537   11.965037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.965322    3.987470   14.026483    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.994167    6.022194   14.034126    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997330    6.007317   16.029678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969290    4.004858   16.046069    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028395    4.013046   18.026312    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981144    6.019148   18.121463    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:12:06  -118.219890  -3.32
iter:   2 13:13:02  -125.622776  -2.28  -2.43
iter:   3 13:13:58  -118.269412  -2.78  -1.81
iter:   4 13:14:56  -117.924675  -3.47  -2.49
iter:   5 13:15:53  -117.908239  -4.20  -3.13
iter:   6 13:16:50  -117.908175c -5.13  -3.50
iter:   7 13:17:47  -117.907233c -5.63  -3.64
iter:   8 13:18:46  -117.906264c -5.60  -3.77
iter:   9 13:19:43  -117.906256c -6.06  -3.94
iter:  10 13:20:40  -117.906232c -6.38  -4.09c
iter:  11 13:21:36  -117.906201c -6.62  -4.09c
iter:  12 13:22:26  -117.906319c -6.39  -4.25c
iter:  13 13:23:23  -117.906245c -7.03  -4.39c
iter:  14 13:24:23  -117.906302c -7.26  -4.54c
iter:  15 13:25:21  -117.906188c -7.14  -4.46c
iter:  16 13:26:20  -117.906203c -7.54c -4.82c

Converged after 16 iterations.

Dipole moment: (-5.439992, -2.228638, 0.137904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.002191
Potential:      +18.189810
External:        +0.000000
XC:             +64.400477
Entropy (-ST):   -2.374816
Local:           -3.306892
--------------------------
Free energy:   -119.093612
Extrapolated:  -117.906203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30944    1.46683
  0   309     -0.28283    1.35658
  0   310     -0.24836    1.19794
  0   311     -0.21926    1.05504

  1   308     -0.24211    1.16776
  1   309     -0.22412    1.07920
  1   310     -0.20883    1.00294
  1   311     -0.18081    0.86370


Fermi level: -0.20824

No gap

Forces in eV/Ang:
  0 Pd   -0.00180   -0.00020   -0.00020
  1 Pd   -0.00119   -0.00130   -0.00025
  2 Pd    0.00597   -0.00431    0.00641
  3 Pd   -0.00677    0.00424    0.00782
  4 Pd   -0.00320   -0.00150    0.00089
  5 Pd    0.00003    0.00643    0.00524
  6 Au   -0.00103   -0.00499   -0.00114
  7 Au   -0.00177    0.01261   -0.01317
  8 Pd   -0.01248    0.00143    0.01084
  9 Au    0.00322    0.02499    0.01177
 10 Pd   -0.00146    0.00286   -0.00631
 11 Pd   -0.00150    0.00063   -0.00221
 12 Pd    0.01387   -0.00286   -0.00623
 13 Pd   -0.00626    0.00016   -0.00194
 14 Pd    0.00506    0.00226    0.01626
 15 Pd   -0.00136   -0.01231    0.01178
 16 Pd   -0.00879    0.00412   -0.00035
 17 Pd   -0.00208    0.00167    0.00539
 18 Pd    0.02170    0.00013    0.00878
 19 Pd   -0.00430   -0.00350   -0.00571
 20 Pd    0.00276    0.01648   -0.00465
 21 Pd    0.00336   -0.00056   -0.00485
 22 Pd   -0.00063   -0.00002   -0.00055
 23 Pd   -0.00160   -0.00317   -0.00174
 24 Pd    0.00063    0.01463   -0.00874
 25 Pd    0.00907    0.00386   -0.00215
 26 Pd   -0.00713    0.00248    0.00390
 27 Pd    0.01048   -0.00453    0.00010
 28 Pd   -0.00494   -0.01190   -0.00335
 29 Pd    0.00725   -0.00072    0.00359
 30 Pd    0.00088   -0.00473    0.00632
 31 Pd    0.00030   -0.00043   -0.01177
 32 Pd    0.00183    0.00097   -0.01076
 33 Au   -0.00653   -0.00485   -0.00773
 34 Au   -0.00156   -0.00278   -0.00549
 35 Pd   -0.00229   -0.00028    0.01546
 36 Au   -0.00151   -0.00619   -0.01117
 37 Pd    0.01615    0.00166   -0.00034
 38 Pd   -0.00271   -0.00260    0.00037
 39 Pd   -0.01660   -0.00642   -0.00302
 40 Au    0.00297   -0.02354   -0.00555

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.398    23.397   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.763   123.763   1.6% ||
Hamiltonian:                                15.836     0.114   0.0% |
 Atomic:                                     2.072     1.081   0.0% |
  XC Correction:                             0.991     0.991   0.0% |
 Calculate atomic Hamiltonians:              9.235     9.235   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 4.328     4.328   0.1% |
LCAO initialization:                       119.305     0.689   0.0% |
 LCAO eigensolver:                          12.045     0.003   0.0% |
  Calculate projections:                     0.135     0.135   0.0% |
  DenseAtomicCorrection:                     0.081     0.081   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           0.848     0.848   0.0% |
  Potential matrix:                         10.807    10.807   0.1% |
  Sum over cells:                            0.143     0.143   0.0% |
 LCAO to grid:                             104.279   104.279   1.3% ||
 Set positions (LCAO WFS):                   2.291     0.403   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.369     1.369   0.0% |
  ST tci:                                    0.404     0.404   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.807     0.807   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                7551.939    58.363   0.7% |
 Davidson:                                6550.640  1195.299  15.2% |-----|
  Apply H:                                 674.429   658.798   8.4% |--|
   HMM T:                                   15.630    15.630   0.2% |
  Subspace diag:                          1096.830     0.051   0.0% |
   calc_h_matrix:                          814.410   156.302   2.0% ||
    Apply H:                               658.109   641.787   8.1% |--|
     HMM T:                                 16.322    16.322   0.2% |
   diagonalize:                             23.450    23.450   0.3% |
   rotate_psi:                             258.919   258.919   3.3% ||
  calc. matrices:                         2338.975   996.697  12.6% |----|
   Apply H:                               1342.277  1310.823  16.6% |------|
    HMM T:                                  31.455    31.455   0.4% |
  diagonalize:                             817.523   817.523  10.4% |---|
  rotate_psi:                              427.585   427.585   5.4% |-|
 Density:                                  596.750     0.009   0.0% |
  Atomic density matrices:                   1.965     1.965   0.0% |
  Mix:                                     243.066   243.066   3.1% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          351.566   351.556   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              322.688     2.177   0.0% |
  Atomic:                                   46.129    26.339   0.3% |
   XC Correction:                           19.790    19.790   0.3% |
  Calculate atomic Hamiltonians:           187.927   187.927   2.4% ||
  Communicate:                               0.226     0.226   0.0% |
  Poisson:                                   1.407     1.407   0.0% |
  XC 3D grid:                               84.821    84.821   1.1% |
 Orthonormalize:                            23.498     0.004   0.0% |
  calc_s_matrix:                             3.490     3.490   0.0% |
  inverse-cholesky:                          0.395     0.395   0.0% |
  projections:                              13.249    13.249   0.2% |
  rotate_psi_s:                              6.360     6.360   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.868    44.868   0.6% |
-------------------------------------------------------------------
Total:                                              7879.971 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:26:40 2023
