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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    74421
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: 181.64 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuAu      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      Pd   |  
 |   Pd        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 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:02  -152.520255
iter:   2 11:17:48  -145.985324  -1.27  -1.21
iter:   3 11:18:34  -156.312706  -1.47  -1.26
iter:   4 11:19:21  -137.835162  -1.56  -1.21
iter:   5 11:20:08  -127.627666  -0.62  -1.31
iter:   6 11:20:55  -123.295656  -1.50  -1.67
iter:   7 11:21:42  -120.442444  -2.23  -1.82
iter:   8 11:22:30  -120.021083  -1.86  -1.85
iter:   9 11:23:17  -118.918078  -2.48  -1.91
iter:  10 11:24:04  -118.344222  -2.43  -1.97
iter:  11 11:24:51  -118.046521  -2.99  -2.07
iter:  12 11:25:38  -117.941764  -2.87  -2.15
iter:  13 11:26:25  -117.919849c -3.27  -2.25
iter:  14 11:27:12  -117.796821c -3.07  -2.29
iter:  15 11:28:00  -117.585730  -2.84  -2.44
iter:  16 11:28:47  -117.561576c -3.80  -2.67
iter:  17 11:29:36  -117.551255c -4.21  -2.77
iter:  18 11:30:25  -117.550880c -4.07  -2.88
iter:  19 11:31:13  -117.538299c -4.23  -2.98
iter:  20 11:32:01  -117.538703c -4.74  -3.30
iter:  21 11:32:51  -117.536980c -5.21  -3.39
iter:  22 11:33:40  -117.536889c -5.32  -3.45
iter:  23 11:34:30  -117.536358c -5.71  -3.48
iter:  24 11:35:19  -117.536659c -5.87  -3.52
iter:  25 11:36:08  -117.536168c -6.12  -3.53
iter:  26 11:36:57  -117.535213c -5.69  -3.61
iter:  27 11:37:47  -117.535597c -6.26  -3.71
iter:  28 11:38:36  -117.535288c -6.32  -3.71
iter:  29 11:39:24  -117.535440c -6.44  -3.78
iter:  30 11:40:12  -117.535201c -6.75  -3.81
iter:  31 11:41:00  -117.535256c -6.67  -3.86
iter:  32 11:41:48  -117.535545c -6.45  -3.89
iter:  33 11:42:37  -117.535120c -6.60  -3.94
iter:  34 11:43:25  -117.535502c -6.42  -3.93
iter:  35 11:44:13  -117.535509c -7.01  -4.08c
iter:  36 11:45:01  -117.535664c -7.10  -4.11c
iter:  37 11:45:48  -117.535501c -6.98  -4.08c
iter:  38 11:46:36  -117.535332c -6.66  -4.21c
iter:  39 11:47:23  -117.535500c -7.49c -4.33c

Converged after 39 iterations.

Dipole moment: (-5.113054, 0.021116, 0.239170) |e|*Ang

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

Kinetic:       -189.755300
Potential:      +16.760581
External:        +0.000000
XC:             +59.646300
Entropy (-ST):   -2.245458
Local:           -3.064351
--------------------------
Free energy:   -118.658229
Extrapolated:  -117.535500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29012    1.45621
  0   307     -0.27191    1.38122
  0   308     -0.23132    1.19595
  0   309     -0.15737    0.83046

  1   306     -0.22444    1.16267
  1   307     -0.18853    0.98458
  1   308     -0.15499    0.81889
  1   309     -0.14776    0.78419


Fermi level: -0.19161

No gap

Forces in eV/Ang:
  0 Au   -0.17692   -0.00144   -0.50484
  1 Pd    0.15384    0.02010   -0.11579
  2 Pd   -0.12612   -0.01840    0.05104
  3 Au    0.37476    0.00677   -0.10745
  4 Au    0.00259   -0.00096    0.02388
  5 Pd    0.12499    0.15299    0.28051
  6 Pd    0.08204    0.21332    0.17911
  7 Pd    0.12956    0.13123    0.21587
  8 Pd    0.02718    0.11739   -0.03820
  9 Pd   -0.00484    0.03004    0.05445
 10 Au    0.00888   -0.00064   -0.64050
 11 Pd    0.15642   -0.01570   -0.11002
 12 Pd   -0.12712    0.01443    0.05309
 13 Au    0.21435   -0.00547    0.03491
 14 Pd    0.03833    0.00106    0.31530
 15 Pd    0.12944   -0.17352    0.26809
 16 Pd   -0.06396   -0.21641    0.05500
 17 Pd    0.01060   -0.15378   -0.07534
 18 Pd   -0.08680   -0.12815    0.08798
 19 Au   -0.00192    0.10319    0.56902
 20 Pd   -0.00209   -0.06187   -1.05784
 21 Pd    0.11703   -0.00277    0.12203
 22 Pd   -0.16365   -0.10949    0.01597
 23 Pd    0.13932   -0.13580   -0.04722
 24 Pd   -0.27535    0.00240   -0.09822
 25 Pd   -0.00661   -0.00203   -0.02951
 26 Pd   -0.12873    0.15418    0.04119
 27 Pd   -0.09025    0.08308    0.05034
 28 Au   -0.16141    0.00478    0.27580
 29 Pd   -0.01929    0.11162   -0.07004
 30 Pd    0.00751    0.13727   -0.10976
 31 Pd   -0.01274    0.00180    0.01379
 32 Pd   -0.16489    0.10839    0.01349
 33 Pd    0.13915    0.13330   -0.04606
 34 Au   -0.22138    0.00179    0.06433
 35 Pd   -0.03585    0.00077    0.23134
 36 Pd   -0.12972   -0.14995    0.00322
 37 Pd    0.05193   -0.08437   -0.07178
 38 Pd   -0.00220    0.00711    0.21460
 39 Pd    0.09493   -0.12987    0.06163
 40 Pd    0.00894   -0.14663   -0.11127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.970517   -0.000144    9.949516    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009040    2.007458    9.988421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975597    2.003607   12.010552    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.031132    0.000677   11.994703    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988468   -0.000096   14.013283    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006156    2.020746   14.038945    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996413    2.026779   16.034253    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006612    0.013123   16.037930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990927    0.011739   18.017969    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993172    2.008452   18.027234    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989098    4.010831    9.935950    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009299    6.014772    9.988998    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975497    6.017785   12.010757    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015091    4.010348   12.008938    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992042    4.011000   14.042425    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006600    5.998990   14.037704    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981813    5.994701   16.021842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994717    3.995517   16.008809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979529    3.998080   18.030587    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993464    6.026661   18.078692    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993448    4.004708   19.921453    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010807   -0.000277   10.012203    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966396    1.994498   10.001597    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013036    1.991867   12.000726    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.955227    0.000240   11.995626    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998443   -0.000203   14.007944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969889    2.020866   14.015014    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990079    2.013755   16.021376    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.966620    0.000478   16.043922    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997175    0.011162   18.014785    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983512    2.019175   18.010813    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997830    4.011075   10.001379    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966273    6.027182   10.001349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013019    6.029672   12.000841    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960623    4.011074   12.011880    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995519    4.010972   14.034029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969789    6.001347   14.011217    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004297    6.007905   16.009164    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982542    4.011606   16.037802    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008597    3.997908   18.027953    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983656    6.001679   18.010663    ( 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 11:48:35  -130.508923  -1.49
iter:   2 11:49:24  -204.218083  -0.81  -1.67
iter:   3 11:50:14  -126.881556  -1.48  -1.25
iter:   4 11:51:03  -119.107358  -1.99  -1.85
iter:   5 11:51:53  -118.114474  -2.60  -2.26
iter:   6 11:52:43  -118.117245  -3.19  -2.44
iter:   7 11:53:33  -117.898831c -3.05  -2.42
iter:   8 11:54:22  -117.808266  -4.14  -2.59
iter:   9 11:55:11  -117.790750c -3.88  -2.78
iter:  10 11:56:02  -117.778830c -4.00  -2.88
iter:  11 11:56:52  -117.775587c -4.41  -3.06
iter:  12 11:57:43  -117.775736c -4.88  -3.14
iter:  13 11:58:32  -117.774870c -5.18  -3.11
iter:  14 11:59:21  -117.772359c -4.49  -3.20
iter:  15 12:00:10  -117.772763c -5.34  -3.46
iter:  16 12:01:00  -117.771754c -5.30  -3.53
iter:  17 12:01:51  -117.771020c -5.43  -3.64
iter:  18 12:02:41  -117.771538c -5.59  -3.90
iter:  19 12:03:32  -117.770619c -6.06  -3.85
iter:  20 12:04:22  -117.770612c -6.14  -3.74
iter:  21 12:05:12  -117.770710c -6.48  -4.20c
iter:  22 12:06:01  -117.770824c -6.70  -4.29c
iter:  23 12:06:51  -117.770847c -7.05  -4.32c
iter:  24 12:07:40  -117.770836c -7.13  -4.36c
iter:  25 12:08:29  -117.771497c -6.80  -4.40c
iter:  26 12:09:18  -117.770856c -6.73  -4.01c
iter:  27 12:10:07  -117.770845c -7.46c -4.68c

Converged after 27 iterations.

Dipole moment: (-6.077249, -1.652400, 0.238825) |e|*Ang

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

Kinetic:       -194.322210
Potential:      +20.447921
External:        +0.000000
XC:             +60.317989
Entropy (-ST):   -2.249376
Local:           -3.089858
--------------------------
Free energy:   -118.895533
Extrapolated:  -117.770845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30054    1.46261
  0   307     -0.27630    1.36222
  0   308     -0.23607    1.17642
  0   309     -0.16436    0.82166

  1   306     -0.23083    1.15089
  1   307     -0.19989    0.99737
  1   308     -0.16612    0.83016
  1   309     -0.15741    0.78823


Fermi level: -0.20042

No gap

Forces in eV/Ang:
  0 Au   -0.01232   -0.00098   -0.19211
  1 Pd    0.02540    0.01115   -0.04438
  2 Pd    0.01895    0.01685   -0.06422
  3 Au   -0.15226    0.00233   -0.02665
  4 Au    0.01348    0.00823    0.06005
  5 Pd    0.00565   -0.03841    0.00602
  6 Pd   -0.03359   -0.02949    0.03313
  7 Pd   -0.00195   -0.04052    0.11736
  8 Pd    0.01630    0.05563   -0.03274
  9 Pd    0.01031   -0.08150    0.00335
 10 Au   -0.01485   -0.00047   -0.22974
 11 Pd    0.02625   -0.00839   -0.03603
 12 Pd    0.02193   -0.01823   -0.06689
 13 Au   -0.07886   -0.00622   -0.04220
 14 Pd   -0.01785   -0.01223    0.00960
 15 Pd    0.00480    0.01947    0.08538
 16 Pd    0.04838    0.00695    0.09836
 17 Pd    0.03237    0.07541    0.20460
 18 Pd   -0.10438   -0.03249    0.02867
 19 Au    0.01142    0.20941    0.11522
 20 Pd    0.00274   -0.13372   -0.49780
 21 Pd    0.06252   -0.00098   -0.10189
 22 Pd   -0.04806    0.00187   -0.02332
 23 Pd    0.01387    0.02427    0.04256
 24 Pd    0.06437    0.00445    0.03006
 25 Pd    0.01874    0.00738    0.10722
 26 Pd   -0.00898    0.00591    0.12260
 27 Pd    0.02287    0.01930    0.04302
 28 Au    0.03356    0.02626   -0.01992
 29 Pd   -0.03037    0.05235    0.03999
 30 Pd   -0.00575    0.07740    0.00977
 31 Pd    0.00706    0.00074   -0.04569
 32 Pd   -0.04874   -0.00250   -0.02607
 33 Pd    0.00967   -0.02329    0.03943
 34 Au    0.08802   -0.00582   -0.07681
 35 Pd    0.01742   -0.01406    0.08775
 36 Pd   -0.00641    0.00212    0.06313
 37 Pd   -0.06839   -0.03339    0.10631
 38 Pd   -0.03351   -0.01964    0.09347
 39 Pd    0.10466   -0.03514   -0.02691
 40 Pd   -0.00427   -0.08936    0.00086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.964872   -0.000304    9.913236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015837    2.009352    9.980060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975137    2.005350   12.003470    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.020170    0.001132   11.988811    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.990261    0.000940   14.021548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009752    2.019323   14.046160    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993980    2.027888   16.042623    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009336    0.010930   16.057968    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993645    0.021583   18.012884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994387    1.998668   18.028915    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987393    4.010756    9.891720    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.016263    6.013334    9.981841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975396    6.015773   12.003380    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009879    4.009423   12.004316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990628    4.009453   14.050898    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010189    5.997509   14.054831    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986561    5.990625   16.035745    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999119    4.001677   16.033372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964123    3.990962   18.036291    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994887    6.055941   18.106564    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993751    3.986103   19.833192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.021528   -0.000467   10.001911    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956463    1.992225    9.998967    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018018    1.991868   12.005111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.957176    0.000868   11.997233    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000699    0.000698   14.021046    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965779    2.025165   14.031715    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990946    2.018143   16.028061    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.967227    0.003963   16.047696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992829    0.020453   18.018316    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982945    2.032273   18.009549    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998444    4.011212    9.995825    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.956224    6.029350    9.998309    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.017457    6.029740   12.004850    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.966852    4.010368   12.003486    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996934    4.009182   14.050618    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965986    5.998176   14.019403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996701    6.001677   16.021178    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978185    4.009245   16.054742    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024227    3.990410   18.025910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983313    5.986828   18.008218    ( 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 12:11:21  -130.337546  -1.78
iter:   2 12:12:09  -203.767333  -0.82  -1.68
iter:   3 12:12:59  -126.726668  -1.50  -1.25
iter:   4 12:13:48  -119.016512  -2.05  -1.87
iter:   5 12:14:39  -118.078866  -2.68  -2.32
iter:   6 12:15:28  -118.036940  -3.49  -2.56
iter:   7 12:16:17  -117.894806c -3.28  -2.61
iter:   8 12:17:07  -117.877997c -4.27  -2.82
iter:   9 12:17:57  -117.872468c -3.98  -2.86
iter:  10 12:18:46  -117.854819c -4.20  -3.01
iter:  11 12:19:35  -117.852181c -4.62  -3.16
iter:  12 12:20:25  -117.888046c -4.41  -3.27
iter:  13 12:21:14  -117.848565c -4.69  -2.85
iter:  14 12:22:01  -117.847904c -5.22  -3.51
iter:  15 12:22:50  -117.847833c -5.51  -3.63
iter:  16 12:23:40  -117.847810c -5.98  -3.62
iter:  17 12:24:29  -117.847388c -5.71  -3.69
iter:  18 12:25:17  -117.847180c -5.86  -3.90
iter:  19 12:26:07  -117.846896c -6.38  -4.13c
iter:  20 12:26:55  -117.847214c -6.58  -4.26c
iter:  21 12:27:44  -117.846880c -6.61  -4.26c
iter:  22 12:28:32  -117.846966c -7.17  -4.40c
iter:  23 12:29:22  -117.847071c -7.23  -4.59c
iter:  24 12:30:11  -117.847154c -7.44c -4.65c

Converged after 24 iterations.

Dipole moment: (-6.038584, -2.690506, 0.230665) |e|*Ang

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

Kinetic:       -197.416836
Potential:      +22.983752
External:        +0.000000
XC:             +60.785289
Entropy (-ST):   -2.243532
Local:           -3.077594
--------------------------
Free energy:   -118.968920
Extrapolated:  -117.847154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30879    1.46202
  0   307     -0.28468    1.36211
  0   308     -0.24176    1.16324
  0   309     -0.17544    0.83464

  1   306     -0.23878    1.14869
  1   307     -0.20885    1.00017
  1   308     -0.17381    0.82674
  1   309     -0.16575    0.78794


Fermi level: -0.20882

No gap

Forces in eV/Ang:
  0 Au    0.00068   -0.00029   -0.07710
  1 Pd    0.00918   -0.00259   -0.01645
  2 Pd    0.00621    0.00305   -0.07017
  3 Au   -0.06008   -0.01176   -0.02107
  4 Au    0.01661   -0.01287    0.02648
  5 Pd   -0.01769   -0.01683    0.00824
  6 Pd    0.01533   -0.01074   -0.01559
  7 Pd   -0.01431   -0.00740    0.00101
  8 Pd   -0.04782    0.03871    0.02226
  9 Pd    0.00475   -0.15282   -0.09482
 10 Au   -0.01193   -0.00004   -0.09750
 11 Pd    0.00913    0.00286   -0.00849
 12 Pd    0.02125   -0.00495   -0.06404
 13 Au   -0.05639    0.00850   -0.01263
 14 Pd    0.00241   -0.00258    0.01001
 15 Pd   -0.02050    0.02155   -0.00805
 16 Pd    0.02553    0.01924    0.07130
 17 Pd   -0.02390    0.03813    0.16246
 18 Pd   -0.09130    0.01182   -0.04160
 19 Au    0.00037    0.17860   -0.00719
 20 Pd    0.01353   -0.12143   -0.06718
 21 Pd   -0.00497    0.00076   -0.02824
 22 Pd   -0.00550    0.01040   -0.02677
 23 Pd   -0.03309    0.01041    0.05122
 24 Pd    0.08593    0.00644    0.03692
 25 Pd   -0.03141   -0.00792    0.03578
 26 Pd    0.03463    0.01256    0.02147
 27 Pd   -0.00875   -0.02494    0.03309
 28 Au    0.01246   -0.04387    0.02563
 29 Pd    0.05708    0.04303    0.05710
 30 Pd   -0.00762   -0.02182    0.06833
 31 Pd   -0.00012   -0.00005   -0.01238
 32 Pd   -0.00519   -0.01196   -0.02576
 33 Pd   -0.04879   -0.01278    0.05756
 34 Au    0.07758   -0.00731   -0.01932
 35 Pd   -0.00105   -0.00005   -0.01521
 36 Pd    0.03235   -0.00379    0.05121
 37 Pd   -0.01339    0.02913    0.11764
 38 Pd    0.01593    0.01924   -0.03158
 39 Pd    0.08129    0.01209   -0.03731
 40 Pd   -0.00868    0.01286    0.03010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.961209   -0.000408    9.885925    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.020940    2.009750    9.973962    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974322    2.006034   11.992100    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.013245   -0.000347   11.982830    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.993168   -0.000636   14.027908    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009761    2.018436   14.052830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996545    2.029323   16.044916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009650    0.010913   16.066293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987863    0.031302   18.014212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995340    1.974429   18.016441    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985326    4.010722    9.857607    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.021438    6.013154    9.977287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976827    6.014694   11.992834    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003045    4.010321   12.001678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991068    4.008674   14.058602    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009848    5.998024   14.061715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990723    5.989561   16.050471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997024    4.006908   16.062466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945716    3.989108   18.032979    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.995305    6.090879   18.120279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995751    3.962809   19.786173    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.025210   -0.000445    9.996574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950907    1.991724    9.994604    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016373    1.991661   12.013071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966596    0.001993   12.001743    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996722   -0.000218   14.029393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968015    2.030076   14.039877    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988795    2.016803   16.035269    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.967158   -0.001325   16.055863    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999596    0.030569   18.026602    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981790    2.034440   18.017639    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998435    4.011265    9.992702    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950667    6.029583    9.993949    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013408    6.029594   12.013633    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976918    4.009148   11.999225    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996721    4.008697   14.055865    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967966    5.994886   14.029034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993353    6.003099   16.040451    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979254    4.011452   16.057525    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041359    3.988469   18.020766    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982085    5.982778   18.010478    ( 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 12:31:23  -122.714600  -2.10
iter:   2 12:32:11  -163.252107  -1.25  -1.88
iter:   3 12:33:00  -122.469909  -1.88  -1.41
iter:   4 12:33:49  -118.205912  -2.35  -2.02
iter:   5 12:34:40  -117.930622  -3.08  -2.54
iter:   6 12:35:30  -117.921445c -3.77  -2.81
iter:   7 12:36:19  -117.894893c -4.20  -2.89
iter:   8 12:37:07  -117.890910c -4.36  -3.03
iter:   9 12:37:54  -117.885096c -4.51  -3.06
iter:  10 12:38:43  -117.880035c -4.72  -3.22
iter:  11 12:39:32  -117.879245c -5.30  -3.43
iter:  12 12:40:19  -117.878285c -5.15  -3.53
iter:  13 12:41:08  -117.878795c -5.71  -3.52
iter:  14 12:41:57  -117.877744c -5.84  -3.78
iter:  15 12:42:44  -117.877772c -6.09  -3.66
iter:  16 12:43:34  -117.877411c -6.10  -3.81
iter:  17 12:44:24  -117.877480c -6.25  -4.03c
iter:  18 12:45:12  -117.877563c -6.61  -4.32c
iter:  19 12:46:01  -117.877361c -6.89  -4.39c
iter:  20 12:46:49  -117.877631c -6.98  -4.36c
iter:  21 12:47:36  -117.877452c -7.17  -4.46c
iter:  22 12:48:23  -117.877489c -7.57c -4.67c

Converged after 22 iterations.

Dipole moment: (-5.781667, -3.206300, 0.224545) |e|*Ang

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

Kinetic:       -199.075179
Potential:      +24.242206
External:        +0.000000
XC:             +61.162713
Entropy (-ST):   -2.235215
Local:           -3.089622
--------------------------
Free energy:   -118.995097
Extrapolated:  -117.877489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31574    1.45657
  0   307     -0.29356    1.36449
  0   308     -0.24851    1.15554
  0   309     -0.18446    0.83800

  1   306     -0.24657    1.14606
  1   307     -0.21716    1.00003
  1   308     -0.18103    0.82135
  1   309     -0.17321    0.78377


Fermi level: -0.21715

No gap

Forces in eV/Ang:
  0 Au    0.00982   -0.00090   -0.00535
  1 Pd   -0.00589   -0.00328    0.00404
  2 Pd    0.02544   -0.01215   -0.04846
  3 Au   -0.03351    0.00888   -0.01323
  4 Au   -0.00042   -0.01234   -0.01048
  5 Pd   -0.02862    0.01762   -0.02033
  6 Pd   -0.02465   -0.02602   -0.03506
  7 Pd   -0.01538   -0.02280   -0.08395
  8 Pd   -0.07647    0.02184    0.04912
  9 Pd   -0.00512   -0.08529   -0.05438
 10 Au    0.00069    0.00070   -0.01111
 11 Pd   -0.00650    0.00115   -0.00370
 12 Pd    0.00835    0.00469   -0.04552
 13 Au   -0.04413   -0.00834   -0.01204
 14 Pd    0.03966    0.01541   -0.01948
 15 Pd   -0.02474   -0.00907   -0.01530
 16 Pd    0.01778    0.03890    0.01998
 17 Pd   -0.00311    0.03527    0.05885
 18 Pd   -0.00807    0.02624   -0.01184
 19 Au   -0.00598    0.01019    0.03190
 20 Pd    0.00819   -0.04631    0.03543
 21 Pd   -0.01660   -0.00040    0.02910
 22 Pd    0.00265    0.00853   -0.00814
 23 Pd   -0.01962    0.00414    0.02230
 24 Pd    0.03272   -0.00797    0.01457
 25 Pd   -0.00157   -0.01203   -0.00607
 26 Pd    0.02929   -0.02818   -0.01486
 27 Pd    0.03046   -0.01775   -0.02363
 28 Au    0.01307    0.00202   -0.02748
 29 Pd    0.08265    0.02459    0.07154
 30 Pd    0.00360   -0.04871    0.04561
 31 Pd    0.00265    0.00027    0.02898
 32 Pd    0.00261   -0.01027    0.00483
 33 Pd   -0.00017   -0.01040    0.02731
 34 Au    0.02134    0.01430   -0.00847
 35 Pd   -0.02707    0.01702   -0.01660
 36 Pd    0.02514    0.01048   -0.00173
 37 Pd   -0.01098    0.02469    0.03148
 38 Pd    0.00571   -0.00081   -0.08022
 39 Pd    0.00353    0.02841   -0.00683
 40 Pd    0.00058    0.05227    0.06772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.960914   -0.000553    9.876321    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022029    2.009579    9.972447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976972    2.004717   11.983453    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007972    0.000489   11.979349    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.993827   -0.002442   14.028444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006718    2.020743   14.052791    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994089    2.026983   16.041946    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008277    0.008285   16.059242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977381    0.036871   18.020214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994957    1.958327   18.007319    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984910    4.010797    9.845096    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022481    6.013141    9.975213    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977839    6.014976   11.984712    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.996389    4.009409   11.999466    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996103    4.010342   14.059039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007224    5.996491   14.062859    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993899    5.993408   16.056919    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996469    4.012333   16.076995    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939817    3.991270   18.031351    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994723    6.101288   18.130046    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997196    3.951029   19.773293    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024797   -0.000508    9.998814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.949125    1.992281    9.992580    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014215    1.991793   12.017621    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972043    0.001279   12.004336    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995807   -0.001858   14.031023    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971572    2.028220   14.040751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991953    2.014768   16.034328    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968398   -0.001972   16.055046    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010982    0.036518   18.037230    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981984    2.029904   18.024645    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998765    4.011322    9.995380    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.948870    6.028746    9.993507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013134    6.028608   12.018960    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981455    4.010636   11.996984    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993304    4.010613   14.056385    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970968    5.994954   14.031282    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991003    6.005909   16.048855    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979941    4.011700   16.049609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046462    3.990857   18.018888    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981905    5.987244   18.018946    ( 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 12:49:32  -118.081176  -2.83
iter:   2 12:50:14  -120.681689  -2.68  -2.59
iter:   3 12:50:59  -117.989257  -3.03  -2.01
iter:   4 12:51:44  -117.894617  -3.83  -2.76
iter:   5 12:52:32  -117.893098c -4.66  -3.31
iter:   6 12:53:21  -117.890689c -4.89  -3.37
iter:   7 12:54:07  -117.890096c -5.09  -3.56
iter:   8 12:54:53  -117.889462c -5.48  -3.72
iter:   9 12:55:41  -117.890183c -5.84  -3.70
iter:  10 12:56:30  -117.889314c -6.03  -3.84
iter:  11 12:57:18  -117.889479c -5.98  -3.90
iter:  12 12:58:05  -117.889437c -6.24  -4.08c
iter:  13 12:58:53  -117.889371c -6.63  -4.23c
iter:  14 12:59:40  -117.889531c -6.64  -4.32c
iter:  15 13:00:25  -117.889276c -7.08  -4.37c
iter:  16 13:01:14  -117.889490c -7.07  -4.41c
iter:  17 13:02:03  -117.889410c -7.56c -4.52c

Converged after 17 iterations.

Dipole moment: (-5.520693, -3.412297, 0.220023) |e|*Ang

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

Kinetic:       -200.590305
Potential:      +25.494481
External:        +0.000000
XC:             +61.404234
Entropy (-ST):   -2.230120
Local:           -3.082760
--------------------------
Free energy:   -119.004470
Extrapolated:  -117.889410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31976    1.45457
  0   307     -0.29932    1.36982
  0   308     -0.25418    1.16113
  0   309     -0.18807    0.83352

  1   306     -0.25103    1.14571
  1   307     -0.22156    0.99943
  1   308     -0.18561    0.82159
  1   309     -0.17678    0.77923


Fermi level: -0.22167

No gap

Forces in eV/Ang:
  0 Au    0.00209   -0.00206    0.00134
  1 Pd    0.00110    0.00138   -0.00911
  2 Pd   -0.00339   -0.00266   -0.01429
  3 Au    0.00298   -0.00501    0.00848
  4 Au    0.00214   -0.01100   -0.03470
  5 Pd   -0.01249    0.01646   -0.00455
  6 Pd   -0.01263   -0.00188   -0.00361
  7 Pd    0.00518   -0.02030   -0.00855
  8 Pd   -0.03320   -0.00138    0.04346
  9 Pd   -0.00469   -0.02689   -0.01440
 10 Au    0.00046   -0.00026    0.00478
 11 Pd    0.00161   -0.00262   -0.00494
 12 Pd    0.00295    0.00454   -0.01647
 13 Au   -0.00764    0.00290   -0.01791
 14 Pd    0.01628    0.01312   -0.01406
 15 Pd   -0.00989   -0.00817   -0.02433
 16 Pd   -0.01021    0.02391    0.01414
 17 Pd    0.00172   -0.00448    0.00414
 18 Pd   -0.00041    0.00408   -0.00175
 19 Au   -0.00369    0.01458    0.03339
 20 Pd    0.00264   -0.03829    0.05403
 21 Pd   -0.01045   -0.00223    0.03605
 22 Pd   -0.00152    0.00397    0.00323
 23 Pd    0.00249    0.00551    0.00630
 24 Pd   -0.00452   -0.00125   -0.00988
 25 Pd   -0.00266   -0.00955   -0.02712
 26 Pd    0.01434   -0.00354   -0.04913
 27 Pd    0.01116   -0.00428   -0.01487
 28 Au   -0.00425   -0.00910   -0.01519
 29 Pd    0.03348   -0.00092    0.03783
 30 Pd    0.00561   -0.00242    0.01959
 31 Pd   -0.00297    0.00001    0.02980
 32 Pd   -0.00157   -0.00174    0.00029
 33 Pd   -0.00702   -0.00196    0.00223
 34 Au    0.00610   -0.00893    0.01688
 35 Pd   -0.01628    0.00945   -0.00995
 36 Pd    0.01422    0.00191   -0.01306
 37 Pd    0.01005    0.02372    0.00525
 38 Pd    0.00485    0.00875   -0.00529
 39 Pd    0.00565    0.00439    0.00238
 40 Pd    0.00434    0.03345    0.03942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.960999   -0.000888    9.872540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022701    2.009782    9.970417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977210    2.004106   11.978612    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.006196   -0.000068   11.979396    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.994453   -0.004480   14.024106    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004183    2.023437   14.052344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991655    2.026037   16.040860    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008646    0.004582   16.056972    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969911    0.038590   18.027806    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994272    1.949301   18.002534    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984736    4.010776    9.840725    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023220    6.012734    9.973726    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978673    6.015580   11.979714    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993067    4.009612   11.996121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999596    4.012540   14.057405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005144    5.995089   14.060183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993582    5.997786   16.061421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996603    4.013541   16.083036    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937241    3.992229   18.030646    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994114    6.107996   18.137975    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998014    3.941330   19.774493    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023543   -0.000842   10.003883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.948129    1.992998    9.992283    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013983    1.992719   12.020110    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973411    0.000985   12.003881    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995113   -0.003627   14.028285    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.974574    2.027435   14.034731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994332    2.013651   16.032408    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968257   -0.003542   16.052870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018702    0.038401   18.045697    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982760    2.028761   18.029532    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998453    4.011341    9.999982    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.947860    6.028264    9.993173    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011906    6.027965   12.021083    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.984200    4.009666   11.998376    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990215    4.012358   14.055549    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.973816    5.995160   14.030582    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991468    6.009929   16.052817    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980725    4.013019   16.047286    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049532    3.991904   18.018450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982410    5.992659   18.026746    ( 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 13:03:17  -118.235507  -3.10
iter:   2 13:04:05  -125.014423  -2.27  -2.41
iter:   3 13:04:54  -118.252943  -2.77  -1.83
iter:   4 13:05:44  -117.917297  -3.43  -2.50
iter:   5 13:06:33  -117.896211  -4.09  -3.11
iter:   6 13:07:21  -117.896456c -5.03  -3.36
iter:   7 13:08:10  -117.895068c -5.32  -3.60
iter:   8 13:08:58  -117.894581c -5.41  -3.76
iter:   9 13:09:47  -117.894684c -6.00  -3.90
iter:  10 13:10:36  -117.894724c -6.13  -4.04c
iter:  11 13:11:25  -117.894437c -6.44  -4.16c
iter:  12 13:12:13  -117.894789c -6.61  -4.23c
iter:  13 13:13:03  -117.894411c -6.77  -4.17c
iter:  14 13:13:53  -117.894517c -7.18  -4.47c
iter:  15 13:14:43  -117.894404c -7.09  -4.49c
iter:  16 13:15:34  -117.894385c -7.33  -4.61c
iter:  17 13:16:24  -117.894400c -7.84c -4.68c

Converged after 17 iterations.

Dipole moment: (-5.352590, -3.087895, 0.218596) |e|*Ang

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

Kinetic:       -201.563469
Potential:      +26.292370
External:        +0.000000
XC:             +61.577627
Entropy (-ST):   -2.227278
Local:           -3.087288
--------------------------
Free energy:   -119.008039
Extrapolated:  -117.894400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32121    1.45452
  0   307     -0.30090    1.37032
  0   308     -0.25674    1.16647
  0   309     -0.18850    0.82855

  1   306     -0.25280    1.14724
  1   307     -0.22300    0.99930
  1   308     -0.18734    0.82293
  1   309     -0.17714    0.77401


Fermi level: -0.22314

No gap

Forces in eV/Ang:
  0 Au   -0.00173   -0.00044    0.00299
  1 Pd    0.00288   -0.00421   -0.00744
  2 Pd    0.00221   -0.00563   -0.01109
  3 Au    0.01106    0.00621   -0.00313
  4 Au   -0.00035    0.00322   -0.01001
  5 Pd   -0.00203    0.00072    0.00414
  6 Pd   -0.00689   -0.00721   -0.00678
  7 Pd    0.00268   -0.00277    0.00556
  8 Pd   -0.01213   -0.00169    0.01989
  9 Pd    0.00027    0.00787   -0.00026
 10 Au   -0.00383    0.00001    0.00455
 11 Pd    0.00244    0.00181   -0.00952
 12 Pd   -0.00595    0.00103   -0.01619
 13 Au    0.00512   -0.00306   -0.01015
 14 Pd    0.00091    0.00814    0.00883
 15 Pd    0.00133   -0.00665    0.00202
 16 Pd   -0.00254    0.00165    0.00403
 17 Pd    0.00137    0.00415   -0.00207
 18 Pd    0.02155    0.00493    0.00728
 19 Au    0.00059   -0.02549    0.03642
 20 Pd    0.00028   -0.01799   -0.00825
 21 Pd   -0.00283   -0.00023    0.02380
 22 Pd   -0.00350   -0.00223    0.00228
 23 Pd   -0.00600    0.00099   -0.00158
 24 Pd   -0.00960   -0.00422   -0.01835
 25 Pd    0.00215    0.00088   -0.01325
 26 Pd    0.00180   -0.00247   -0.00962
 27 Pd    0.00746   -0.00527   -0.01379
 28 Au   -0.00341    0.01215   -0.01325
 29 Pd    0.01103   -0.00135    0.00810
 30 Pd    0.00094    0.00727   -0.00548
 31 Pd    0.00276    0.00004    0.01702
 32 Pd   -0.00390   -0.00070    0.00186
 33 Pd    0.00502   -0.00625   -0.00525
 34 Au   -0.00537    0.00773    0.00540
 35 Pd    0.00073    0.00659    0.00529
 36 Pd   -0.00125   -0.00424   -0.01121
 37 Pd    0.00390   -0.00131   -0.00617
 38 Pd   -0.00007    0.01094    0.00280
 39 Pd   -0.01422    0.00375    0.00508
 40 Pd    0.00181    0.01148    0.01649

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.267    17.266   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.836    86.836   1.2% |
Hamiltonian:                                11.855     0.071   0.0% |
 Atomic:                                     2.068     0.744   0.0% |
  XC Correction:                             1.325     1.325   0.0% |
 Calculate atomic Hamiltonians:              5.926     5.926   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.739     3.739   0.1% |
LCAO initialization:                        75.881     0.505   0.0% |
 LCAO eigensolver:                           7.080     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.375     0.375   0.0% |
  Potential matrix:                          6.590     6.590   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              66.481    66.481   0.9% |
 Set positions (LCAO WFS):                   1.814     0.419   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.943     0.943   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.541     0.541   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                7085.144   132.887   1.8% ||
 Davidson:                                6149.193  1236.895  16.9% |------|
  Apply H:                                 581.331   568.396   7.8% |--|
   HMM T:                                   12.935    12.935   0.2% |
  Subspace diag:                          1042.895     0.042   0.0% |
   calc_h_matrix:                          746.910   175.215   2.4% ||
    Apply H:                               571.694   558.343   7.6% |--|
     HMM T:                                 13.352    13.352   0.2% |
   diagonalize:                             21.894    21.894   0.3% |
   rotate_psi:                             274.049   274.049   3.7% ||
  calc. matrices:                         2240.115  1087.502  14.9% |-----|
   Apply H:                               1152.613  1126.690  15.4% |-----|
    HMM T:                                  25.923    25.923   0.4% |
  diagonalize:                             519.298   519.298   7.1% |--|
  rotate_psi:                              528.659   528.659   7.2% |--|
 Density:                                  494.156     0.009   0.0% |
  Atomic density matrices:                   2.069     2.069   0.0% |
  Mix:                                     181.710   181.710   2.5% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          310.217   310.210   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              287.197     1.709   0.0% |
  Atomic:                                   52.425    21.912   0.3% |
   XC Correction:                           30.513    30.513   0.4% |
  Calculate atomic Hamiltonians:           144.810   144.810   2.0% ||
  Communicate:                               0.167     0.167   0.0% |
  Poisson:                                   1.067     1.067   0.0% |
  XC 3D grid:                               87.019    87.019   1.2% |
 Orthonormalize:                            21.712     0.003   0.0% |
  calc_s_matrix:                             3.499     3.499   0.0% |
  inverse-cholesky:                          0.338     0.338   0.0% |
  projections:                              12.112    12.112   0.2% |
  rotate_psi_s:                              5.759     5.759   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.487    35.487   0.5% |
-------------------------------------------------------------------
Total:                                              7313.049 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:16:39 2023
