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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 09:56:03 2023
Arch:   x86_64
Pid:    31841
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: 183.52 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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      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 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:58:41  -153.700215
iter:   2 09:59:39  -143.852189  -1.26  -1.20
iter:   3 10:00:36  -144.762365  -1.51  -1.27
iter:   4 10:01:34  -166.280330  -0.99  -1.27
iter:   5 10:02:32  -146.338879  -0.53  -1.24
iter:   6 10:03:29  -129.240258  -1.68  -1.63
iter:   7 10:04:27  -121.216582  -1.47  -1.76
iter:   8 10:05:25  -122.397103  -2.14  -1.79
iter:   9 10:06:23  -119.116834  -2.16  -1.87
iter:  10 10:07:20  -118.497213  -2.40  -2.07
iter:  11 10:08:18  -118.396347  -3.09  -2.14
iter:  12 10:09:15  -118.224476c -2.82  -2.20
iter:  13 10:10:13  -118.185001c -2.94  -2.28
iter:  14 10:11:11  -118.246641c -3.37  -2.33
iter:  15 10:12:08  -118.123512c -3.69  -2.33
iter:  16 10:13:05  -118.082338c -3.62  -2.43
iter:  17 10:14:01  -118.076800c -3.61  -2.52
iter:  18 10:14:58  -118.071218c -3.96  -2.64
iter:  19 10:15:56  -118.067504c -3.96  -2.71
iter:  20 10:16:54  -118.060745c -4.20  -2.82
iter:  21 10:17:52  -118.062539c -4.71  -2.90
iter:  22 10:18:51  -118.051891c -4.20  -2.94
iter:  23 10:19:50  -118.050559c -4.72  -3.06
iter:  24 10:20:50  -118.049054c -4.83  -3.12
iter:  25 10:21:48  -118.047396c -4.74  -3.19
iter:  26 10:22:45  -118.046464c -5.22  -3.33
iter:  27 10:23:43  -118.047324c -5.89  -3.48
iter:  28 10:24:41  -118.046167c -5.13  -3.40
iter:  29 10:25:40  -118.045868c -5.96  -3.66
iter:  30 10:26:39  -118.045813c -5.63  -3.82
iter:  31 10:27:37  -118.045692c -6.37  -4.07c
iter:  32 10:28:36  -118.045670c -7.11  -4.37c
iter:  33 10:29:34  -118.045681c -6.89  -4.47c
iter:  34 10:30:33  -118.045611c -7.48c -4.36c

Converged after 34 iterations.

Dipole moment: (-3.859896, 0.034866, 0.084053) |e|*Ang

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

Kinetic:       -193.503417
Potential:      +18.250669
External:        +0.000000
XC:             +61.408114
Entropy (-ST):   -2.297941
Local:           -3.052007
--------------------------
Free energy:   -119.194582
Extrapolated:  -118.045611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36308    1.42102
  0   307     -0.32617    1.25838
  0   308     -0.29458    1.10604
  0   309     -0.26662    0.96664

  1   306     -0.28566    1.06177
  1   307     -0.27758    1.02144
  1   308     -0.26584    0.96277
  1   309     -0.23053    0.78937


Fermi level: -0.27329

No gap

Forces in eV/Ang:
  0 Au    0.18418   -0.00253   -0.47084
  1 Pd    0.17541   -0.00477    0.14739
  2 Pd    0.10742    0.12259    0.15750
  3 Pd    0.03636    0.00017   -0.05195
  4 Pd    0.13280   -0.00033   -0.12016
  5 Pd   -0.01490    0.12852   -0.12207
  6 Au   -0.03284   -0.03503    0.08740
  7 Pd    0.13346    0.13500    0.18950
  8 Pd   -0.11185    0.10515    0.05629
  9 Pd    0.10147   -0.12124    0.08437
 10 Au   -0.01408    0.00111   -0.26822
 11 Pd    0.17627    0.01058    0.15001
 12 Pd    0.10809   -0.12261    0.15655
 13 Pd    0.17603   -0.00626    0.03225
 14 Pd    0.00937    0.00611   -0.25099
 15 Pd   -0.01575   -0.15628   -0.13822
 16 Au   -0.22598    0.03629   -0.09245
 17 Pd    0.27728   -0.17252   -0.16964
 18 Pd   -0.19883   -0.10993    0.23903
 19 Au    0.15825    0.29468    0.57279
 20 Au    0.00451   -0.11785   -0.46475
 21 Pd   -0.14024   -0.00292    0.08392
 22 Pd   -0.16047    0.13227    0.01424
 23 Pd   -0.12393    0.24961   -0.17622
 24 Au   -0.05014   -0.00166   -0.11652
 25 Au   -0.17724    0.00084    0.15484
 26 Pd    0.01100    0.27928    0.04646
 27 Pd    0.04342    0.08128    0.14753
 28 Pd   -0.13576   -0.00093    0.21439
 29 Pd    0.12839    0.10594   -0.17389
 30 Pd   -0.11679   -0.02167   -0.12926
 31 Pd    0.00332    0.00230    0.24239
 32 Pd   -0.16029   -0.13268    0.01220
 33 Pd   -0.12437   -0.24981   -0.17453
 34 Pd   -0.17584    0.00066    0.08467
 35 Pd   -0.01111    0.00601   -0.01576
 36 Pd    0.02234   -0.28032    0.02862
 37 Pd    0.17668   -0.07619    0.03022
 38 Pd   -0.26682    0.00143    0.18110
 39 Pd    0.22194   -0.10866   -0.00713
 40 Pd   -0.11962    0.02435   -0.12929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006627   -0.000253    9.952916    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011197    2.004970   10.014739    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998951    2.017707   12.021198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997293    0.000017   12.000253    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001489   -0.000033   13.998879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992166    2.018300   13.998688    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984925    2.001945   16.025082    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007002    0.013500   16.035292    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977024    0.010515   18.027419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003803    1.993323   18.030227    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986801    4.011006    9.973178    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011284    6.017400   10.015001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999019    6.004081   12.021102    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011260    4.010269   12.008672    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989146    4.011506   13.985795    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992082    6.000714   13.997073    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.965611    6.019971   16.007097    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021385    3.993643   15.999378    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968326    3.999902   18.045693    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.009481    6.045810   18.079069    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994108    3.999110   19.980762    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985080   -0.000292   10.008392    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966715    2.018674   10.001424    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986711    2.030408   11.987825    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977748   -0.000166   11.993795    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981380    0.000084   14.026378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983862    2.033375   14.015541    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003446    2.013576   16.031095    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969185   -0.000093   16.037781    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011943    0.010594   18.004401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971083    2.003280   18.008863    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999436    4.011124   10.024239    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966733    6.003074   10.001220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986666    5.991361   11.987995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.965177    4.010961   12.013914    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997993    4.011496   14.009318    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984995    5.988310   14.013756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016771    6.008723   16.019364    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956080    4.011038   16.034452    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021297    4.000028   18.021076    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970800    6.018777   18.008861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:32:03  -120.664221  -1.68
iter:   2 10:33:02  -124.361383  -1.97  -2.02
iter:   3 10:34:02  -120.999967  -2.15  -1.87
iter:   4 10:35:03  -118.460662  -2.94  -2.01
iter:   5 10:36:02  -118.309396  -3.21  -2.51
iter:   6 10:37:03  -118.245892c -3.80  -2.60
iter:   7 10:38:03  -118.219448c -3.58  -2.78
iter:   8 10:39:03  -118.216409c -3.88  -2.97
iter:   9 10:40:03  -118.213820c -4.68  -3.09
iter:  10 10:41:02  -118.210035c -4.86  -3.15
iter:  11 10:42:02  -118.209898c -4.84  -3.30
iter:  12 10:43:02  -118.209900c -5.13  -3.43
iter:  13 10:44:02  -118.209378c -5.62  -3.52
iter:  14 10:45:02  -118.209054c -5.33  -3.63
iter:  15 10:46:02  -118.209365c -5.62  -3.81
iter:  16 10:47:01  -118.208909c -6.01  -3.71
iter:  17 10:48:02  -118.208835c -6.42  -3.96
iter:  18 10:49:02  -118.208836c -6.55  -4.07c
iter:  19 10:50:02  -118.208779c -6.90  -4.18c
iter:  20 10:51:02  -118.208781c -6.62  -4.28c
iter:  21 10:52:02  -118.208817c -7.15  -4.42c
iter:  22 10:53:03  -118.208772c -7.36  -4.39c
iter:  23 10:54:03  -118.208804c -7.18  -4.56c
iter:  24 10:55:03  -118.208804c -7.52c -4.85c

Converged after 24 iterations.

Dipole moment: (-5.018279, -1.510797, 0.085429) |e|*Ang

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

Kinetic:       -197.832950
Potential:      +21.951634
External:        +0.000000
XC:             +61.881758
Entropy (-ST):   -2.301432
Local:           -3.058530
--------------------------
Free energy:   -119.359519
Extrapolated:  -118.208804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36852    1.42373
  0   307     -0.33030    1.25536
  0   308     -0.29707    1.09470
  0   309     -0.26841    0.95176

  1   306     -0.28714    1.04531
  1   307     -0.27970    1.00817
  1   308     -0.26738    0.94658
  1   309     -0.23405    0.78337


Fermi level: -0.27807

No gap

Forces in eV/Ang:
  0 Au    0.04412   -0.00020   -0.18576
  1 Pd    0.04762    0.02432    0.05333
  2 Pd   -0.01119   -0.00038   -0.09054
  3 Pd   -0.00553    0.00262   -0.01952
  4 Pd    0.01413    0.02044   -0.01860
  5 Pd    0.00918    0.01694   -0.01524
  6 Au    0.01049    0.05834   -0.01288
  7 Pd   -0.01949   -0.04548    0.11013
  8 Pd   -0.06082    0.02735    0.04605
  9 Pd    0.04013   -0.09199    0.03232
 10 Au    0.00559    0.00001   -0.10010
 11 Pd    0.04841   -0.02221    0.05647
 12 Pd   -0.01022   -0.00020   -0.09664
 13 Pd   -0.03103   -0.00770   -0.06516
 14 Pd    0.00796   -0.02344    0.02438
 15 Pd    0.01380   -0.03682    0.05607
 16 Au    0.15006   -0.06428    0.09428
 17 Pd    0.00645    0.06919    0.08607
 18 Pd   -0.09405    0.00186    0.01547
 19 Au    0.01898    0.17020    0.14153
 20 Au    0.02446   -0.12891   -0.23139
 21 Pd   -0.06664   -0.00104    0.03700
 22 Pd   -0.03335    0.05893    0.03244
 23 Pd    0.01116   -0.02375    0.03989
 24 Au    0.00388    0.00183   -0.01455
 25 Au    0.03069    0.00800   -0.04268
 26 Pd   -0.03880    0.01548    0.01418
 27 Pd    0.00660    0.01341   -0.01371
 28 Pd   -0.02838    0.03873   -0.06505
 29 Pd    0.08517    0.06520   -0.02414
 30 Pd   -0.04870   -0.01109    0.01215
 31 Pd   -0.00147    0.00128    0.00412
 32 Pd   -0.03393   -0.05952    0.03027
 33 Pd    0.01185    0.02382    0.04200
 34 Pd    0.01413   -0.00214   -0.02739
 35 Pd   -0.00233   -0.00811    0.01032
 36 Pd   -0.06434   -0.01429   -0.06799
 37 Pd   -0.07732   -0.02706    0.03857
 38 Pd   -0.00887   -0.03613    0.06503
 39 Pd    0.08702   -0.02504    0.05175
 40 Pd   -0.04953    0.01120    0.00954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.014561   -0.000314    9.924145    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019405    2.007726   10.023184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999284    2.019528   12.013063    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997202    0.000325   11.997192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005153    0.002339   13.994887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993007    2.022226   13.995057    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985646    2.008198   16.024914    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006765    0.010263   16.050986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968247    0.015296   18.033632    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010014    1.980778   18.035270    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987237    4.011024    9.957453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.019597    6.014977   10.023852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999474    6.002192   12.012243    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010328    4.009278   12.001584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990215    4.008873   13.984812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993448    5.994054   14.001491    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.979628    6.013047   16.016657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.026355    3.999066   16.006809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954361    3.998446   18.051129    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.014097    6.070092   18.104247    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997021    3.982323   19.946776    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975195   -0.000458   10.013972    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960394    2.027542   10.005413    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986124    2.031443   11.989784    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977437    0.000022   11.990330    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982253    0.001027   14.023769    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979516    2.039425   14.017898    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004875    2.016373   16.031745    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963818    0.004397   16.033477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023804    0.019789   17.998947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963641    2.001661   18.008310    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999316    4.011308   10.028406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.960347    5.994131   10.004926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986153    5.990330   11.990224    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.964145    4.010722   12.012016    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997553    4.010644   14.010279    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977851    5.982383   14.006283    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010466    6.004417   16.024310    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.950988    4.006857   16.044772    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034796    3.995462   18.026988    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963219    6.020451   18.008004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:32  -118.729584  -2.47
iter:   2 10:57:32  -119.046868  -2.64  -2.38
iter:   3 10:58:32  -119.407910  -2.86  -2.29
iter:   4 10:59:34  -118.267081  -3.42  -2.17
iter:   5 11:00:34  -118.251969  -4.50  -2.98
iter:   6 11:01:35  -118.248546c -4.52  -3.18
iter:   7 11:02:37  -118.246477c -4.70  -3.25
iter:   8 11:03:38  -118.245834c -5.05  -3.46
iter:   9 11:04:38  -118.245777c -5.55  -3.57
iter:  10 11:05:39  -118.246316c -5.57  -3.68
iter:  11 11:06:40  -118.245783c -5.74  -3.61
iter:  12 11:07:42  -118.245559c -6.20  -3.87
iter:  13 11:08:44  -118.245295c -6.11  -4.01c
iter:  14 11:09:44  -118.245329c -6.56  -4.19c
iter:  15 11:10:44  -118.245257c -6.36  -4.29c
iter:  16 11:11:45  -118.245310c -7.14  -4.48c
iter:  17 11:12:47  -118.245277c -7.48c -4.46c

Converged after 17 iterations.

Dipole moment: (-5.427838, -2.362783, 0.083937) |e|*Ang

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

Kinetic:       -198.899052
Potential:      +22.784034
External:        +0.000000
XC:             +62.096713
Entropy (-ST):   -2.299248
Local:           -3.077348
--------------------------
Free energy:   -119.394901
Extrapolated:  -118.245277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37288    1.42405
  0   307     -0.33226    1.24444
  0   308     -0.30294    1.10252
  0   309     -0.26981    0.93735

  1   306     -0.29000    1.03820
  1   307     -0.28159    0.99615
  1   308     -0.27046    0.94059
  1   309     -0.23809    0.78221


Fermi level: -0.28236

No gap

Forces in eV/Ang:
  0 Au   -0.00439    0.00080   -0.08151
  1 Pd    0.01349    0.01917   -0.00240
  2 Pd   -0.03458   -0.03059   -0.08483
  3 Pd   -0.04428   -0.01037    0.01314
  4 Pd   -0.01079   -0.01826    0.02939
  5 Pd    0.00421   -0.00974    0.02908
  6 Au    0.03366    0.01252    0.00559
  7 Pd   -0.02193   -0.00785    0.00039
  8 Pd   -0.07383    0.02542    0.01218
  9 Pd    0.00716   -0.08932   -0.03553
 10 Au    0.01049   -0.00094   -0.07027
 11 Pd    0.01554   -0.01957    0.00455
 12 Pd   -0.01705    0.02835   -0.07032
 13 Pd   -0.04705    0.00684   -0.01602
 14 Pd   -0.00823    0.01257    0.03384
 15 Pd   -0.00186    0.01153    0.01346
 16 Au    0.01129   -0.00753    0.04468
 17 Pd   -0.01671    0.02631    0.13611
 18 Pd   -0.05284    0.01021   -0.01682
 19 Au    0.01865    0.08898    0.09588
 20 Au    0.02322   -0.09297   -0.09212
 21 Pd   -0.01220   -0.00037    0.01009
 22 Pd   -0.00913    0.00598    0.01473
 23 Pd    0.03083   -0.03282    0.06167
 24 Au    0.06211    0.01116   -0.04890
 25 Au   -0.01687   -0.00485   -0.00390
 26 Pd    0.00065   -0.01816   -0.01641
 27 Pd   -0.04887   -0.00063   -0.04334
 28 Pd    0.06625   -0.03837   -0.08876
 29 Pd    0.06762    0.03529    0.02445
 30 Pd    0.00271   -0.01774    0.04282
 31 Pd   -0.00610    0.00063   -0.03490
 32 Pd   -0.00965   -0.00609    0.01166
 33 Pd    0.00878    0.03234    0.06249
 34 Pd    0.04425   -0.01105   -0.01141
 35 Pd   -0.01319   -0.00715    0.00393
 36 Pd    0.02638    0.01596    0.03287
 37 Pd   -0.04604    0.00979    0.02794
 38 Pd    0.04339    0.03521   -0.02017
 39 Pd    0.02944    0.00681    0.03454
 40 Pd   -0.01032    0.02991   -0.00206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.019926   -0.000243    9.891053    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027707    2.012198   10.028742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995017    2.016837   11.996831    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990388   -0.001191   11.997177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006726    0.000610   13.996287    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993964    2.024057   13.996574    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991107    2.013080   16.026666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004528    0.008766   16.061192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.950579    0.023001   18.039416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015469    1.958557   18.033038    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989008    4.010892    9.935092    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028294    6.010675   10.030770    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998112    6.004485   11.997972    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004126    4.009804   11.995675    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989537    4.009608   13.987087    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993686    5.990801   14.004471    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986281    6.008638   16.027832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.029192    4.004276   16.030835    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936470    3.998166   18.053780    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.021191    6.100185   18.138895    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.002328    3.957355   19.909338    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966611   -0.000635   10.019387    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.953931    2.034510   10.010009    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989477    2.029345   11.998878    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.986778    0.001905   11.979387    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978080    0.000740   14.023448    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977493    2.042608   14.016961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998180    2.018588   16.026655    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970298    0.000508   16.019200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042241    0.031383   17.998217    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.958982    1.997724   18.013562    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998303    4.011530   10.027515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.953770    5.987103   10.008857    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985974    5.992351   11.999610    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968881    4.008819   12.010097    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995076    4.009113   14.011243    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978660    5.978896   14.008038    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001656    6.002956   16.031707    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.952512    4.010402   16.048787    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048910    3.993038   18.035550    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956349    6.026410   18.005845    ( 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 11:14:13  -118.617480  -2.43
iter:   2 11:15:16  -120.039906  -2.61  -2.43
iter:   3 11:16:18  -118.932545  -2.82  -2.13
iter:   4 11:17:19  -118.284800  -3.58  -2.31
iter:   5 11:18:20  -118.278550  -4.23  -3.13
iter:   6 11:19:21  -118.273613c -4.64  -3.13
iter:   7 11:20:21  -118.272357c -4.66  -3.34
iter:   8 11:21:22  -118.272272c -5.12  -3.52
iter:   9 11:22:22  -118.272069c -5.36  -3.64
iter:  10 11:23:23  -118.271859c -5.49  -3.76
iter:  11 11:24:23  -118.271649c -5.98  -3.92
iter:  12 11:25:23  -118.271934c -6.24  -4.04c
iter:  13 11:26:20  -118.271531c -6.23  -3.90
iter:  14 11:27:21  -118.271591c -6.60  -4.31c
iter:  15 11:28:21  -118.271551c -6.79  -4.37c
iter:  16 11:29:20  -118.271578c -7.23  -4.43c
iter:  17 11:30:19  -118.271585c -7.38  -4.53c
iter:  18 11:31:18  -118.271568c -7.42c -4.61c

Converged after 18 iterations.

Dipole moment: (-5.389217, -2.898373, 0.079703) |e|*Ang

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

Kinetic:       -200.440961
Potential:      +23.984046
External:        +0.000000
XC:             +62.395068
Entropy (-ST):   -2.293208
Local:           -3.063118
--------------------------
Free energy:   -119.418172
Extrapolated:  -118.271568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37859    1.42533
  0   307     -0.33585    1.23597
  0   308     -0.31262    1.12371
  0   309     -0.27221    0.92246

  1   306     -0.29439    1.03317
  1   307     -0.28550    0.98876
  1   308     -0.27427    0.93271
  1   309     -0.24376    0.78351


Fermi level: -0.28775

No gap

Forces in eV/Ang:
  0 Au   -0.00609   -0.00237   -0.00274
  1 Pd   -0.01379    0.00035   -0.01716
  2 Pd    0.00708   -0.00999   -0.00999
  3 Pd   -0.05151    0.00591    0.00893
  4 Pd   -0.00871   -0.01131    0.01310
  5 Pd   -0.04766    0.00618    0.01118
  6 Au   -0.00997   -0.00677   -0.00186
  7 Pd   -0.01813   -0.03384   -0.04152
  8 Pd   -0.04315   -0.00226   -0.00510
  9 Pd   -0.01454   -0.05633   -0.04147
 10 Au    0.00531    0.00240   -0.02427
 11 Pd   -0.01810   -0.00326   -0.02643
 12 Pd   -0.01302    0.00847   -0.01382
 13 Pd   -0.03618   -0.00656    0.02902
 14 Pd    0.02212    0.00836    0.01116
 15 Pd   -0.03814    0.00553    0.00999
 16 Au    0.01743    0.02451    0.03025
 17 Pd   -0.03203    0.01974    0.08688
 18 Pd    0.00215    0.01178   -0.00704
 19 Au   -0.00290    0.03126    0.02550
 20 Au   -0.00267   -0.04520    0.03061
 21 Pd    0.02382    0.00068    0.01298
 22 Pd    0.00300   -0.01299   -0.02609
 23 Pd    0.00312   -0.01491    0.02730
 24 Au    0.03052   -0.01807    0.00537
 25 Au    0.01164   -0.02390    0.00375
 26 Pd    0.03814   -0.03804   -0.00962
 27 Pd    0.01805   -0.00259   -0.01674
 28 Pd    0.02906   -0.00041   -0.05184
 29 Pd    0.03883   -0.00667    0.01169
 30 Pd    0.02866   -0.00128   -0.01110
 31 Pd   -0.00294   -0.00040    0.00088
 32 Pd    0.00517    0.01499   -0.00764
 33 Pd    0.02759    0.01084    0.04016
 34 Pd    0.03472    0.01469    0.00103
 35 Pd   -0.01813    0.01840    0.02301
 36 Pd    0.02948    0.03514    0.01197
 37 Pd   -0.01263    0.02678    0.01333
 38 Pd    0.00672    0.00330   -0.04784
 39 Pd    0.00907    0.01369   -0.01813
 40 Pd    0.00911    0.03290    0.00901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.021657   -0.000544    9.879451    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.029032    2.013469   10.029106    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995373    2.015564   11.991652    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982629   -0.000679   11.997765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006698   -0.000807   13.997405    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.988181    2.025998   13.997518    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990903    2.013971   16.026901    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002028    0.003978   16.060460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.940310    0.025049   18.040856    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015736    1.945199   18.028244    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990050    4.011178    9.925038    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.029161    6.009126   10.030275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996476    6.005481   11.992566    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998575    4.008914   11.997292    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992392    4.010438   13.988307    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989053    5.989632   14.006671    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991333    6.009994   16.034969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.026905    4.008212   16.047114    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930996    3.999188   18.054627    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.023120    6.113861   18.153355    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.003412    3.944289   19.900416    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966331   -0.000612   10.023017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.951882    2.035699   10.008159    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990177    2.027687   12.003992    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992260   -0.000015   11.977297    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978564   -0.002211   14.023784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981351    2.039782   14.015994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999510    2.019234   16.023953    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974164    0.000376   16.009734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.052583    0.034237   17.998444    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960450    1.996548   18.012807    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997729    4.011552   10.028528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.951965    5.986144   10.009182    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989132    5.993478   12.006453    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973691    4.010296   12.009757    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992225    4.011052   14.014454    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981565    5.981312   14.008859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997831    6.005316   16.035557    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.952403    4.010883   16.045301    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055080    3.993453   18.035690    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954895    6.031992   18.006213    ( 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 11:32:47  -118.322013  -2.99
iter:   2 11:33:47  -118.374340  -3.63  -2.89
iter:   3 11:34:47  -118.385776c -3.82  -2.70
iter:   4 11:35:47  -118.282559c -4.39  -2.69
iter:   5 11:36:46  -118.281411c -5.15  -3.33
iter:   6 11:37:45  -118.280580c -5.16  -3.42
iter:   7 11:38:45  -118.280240c -5.35  -3.59
iter:   8 11:39:45  -118.280047c -5.71  -3.81
iter:   9 11:40:45  -118.280902c -5.89  -3.96
iter:  10 11:41:44  -118.279877c -6.12  -3.68
iter:  11 11:42:43  -118.279820c -6.39  -4.07c
iter:  12 11:43:42  -118.279817c -6.67  -4.19c
iter:  13 11:44:41  -118.279780c -6.66  -4.29c
iter:  14 11:45:40  -118.279795c -6.91  -4.40c
iter:  15 11:46:40  -118.279794c -7.19  -4.46c
iter:  16 11:47:40  -118.279912c -7.22  -4.40c
iter:  17 11:48:41  -118.279803c -7.22  -4.29c
iter:  18 11:49:42  -118.279796c -7.94c -4.82c

Converged after 18 iterations.

Dipole moment: (-5.065108, -2.614597, 0.077668) |e|*Ang

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

Kinetic:       -201.450974
Potential:      +24.817082
External:        +0.000000
XC:             +62.554922
Entropy (-ST):   -2.289906
Local:           -3.055873
--------------------------
Free energy:   -119.424748
Extrapolated:  -118.279796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38226    1.42671
  0   307     -0.34020    1.24072
  0   308     -0.31889    1.13812
  0   309     -0.27546    0.92198

  1   306     -0.29785    1.03377
  1   307     -0.28875    0.98829
  1   308     -0.27732    0.93127
  1   309     -0.24735    0.78471


Fermi level: -0.29109

No gap

Forces in eV/Ang:
  0 Au   -0.01046   -0.00037    0.01742
  1 Pd   -0.00584   -0.00243   -0.01848
  2 Pd   -0.00640    0.00305   -0.01093
  3 Pd   -0.00718   -0.00482    0.00055
  4 Pd   -0.00292   -0.00953    0.00172
  5 Pd   -0.00404   -0.00316    0.02257
  6 Au   -0.00191   -0.00300   -0.00156
  7 Pd    0.00839   -0.00441   -0.03423
  8 Pd   -0.01940   -0.00286    0.00678
  9 Pd   -0.00740   -0.02818   -0.02297
 10 Au    0.00060   -0.00021   -0.00132
 11 Pd   -0.00319    0.00026   -0.01332
 12 Pd    0.00298   -0.00706   -0.00906
 13 Pd   -0.00043    0.00721    0.00870
 14 Pd    0.00057    0.01541    0.01493
 15 Pd   -0.01497    0.00301   -0.00497
 16 Au   -0.01798    0.00467    0.01300
 17 Pd   -0.01098    0.00158    0.04607
 18 Pd    0.01252    0.01198    0.00552
 19 Au   -0.00122   -0.01199    0.02545
 20 Au   -0.00369   -0.01960    0.03306
 21 Pd    0.01661   -0.00251    0.01753
 22 Pd    0.00355   -0.01409   -0.01567
 23 Pd    0.00051   -0.00086    0.01618
 24 Au    0.00847    0.00491   -0.00238
 25 Au   -0.01740    0.00166   -0.00989
 26 Pd    0.01604   -0.00873   -0.02579
 27 Pd   -0.00201   -0.00842   -0.01984
 28 Pd    0.00841   -0.00499   -0.02177
 29 Pd    0.01576   -0.00531    0.00264
 30 Pd    0.02193    0.01252   -0.00631
 31 Pd   -0.00643    0.00179    0.01992
 32 Pd    0.00181    0.01250   -0.02042
 33 Pd   -0.01032   -0.00573    0.00569
 34 Pd    0.01223   -0.00360    0.00581
 35 Pd   -0.01338    0.00737    0.01350
 36 Pd    0.02928    0.00469    0.02124
 37 Pd    0.00310    0.01209    0.00541
 38 Pd    0.01091    0.02239   -0.03766
 39 Pd   -0.00949    0.01273   -0.01411
 40 Pd    0.01307    0.01115    0.00591

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.629    16.628   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.354    90.354   1.3% ||
Hamiltonian:                                12.675     0.074   0.0% |
 Atomic:                                     1.979     0.879   0.0% |
  XC Correction:                             1.100     1.100   0.0% |
 Calculate atomic Hamiltonians:              7.246     7.246   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.303     3.303   0.0% |
LCAO initialization:                        87.309     0.421   0.0% |
 LCAO eigensolver:                           7.860     0.002   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.618     0.618   0.0% |
  Potential matrix:                          7.051     7.051   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              77.004    77.004   1.1% |
 Set positions (LCAO WFS):                   2.024     0.432   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.127     1.127   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.668     0.668   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6594.471    58.451   0.9% |
 Davidson:                                5839.054  1194.405  17.5% |------|
  Apply H:                                 494.545   483.617   7.1% |--|
   HMM T:                                   10.927    10.927   0.2% |
  Subspace diag:                           967.625     0.034   0.0% |
   calc_h_matrix:                          679.003   177.985   2.6% ||
    Apply H:                               501.018   489.164   7.2% |--|
     HMM T:                                 11.854    11.854   0.2% |
   diagonalize:                             16.099    16.099   0.2% |
   rotate_psi:                             272.489   272.489   4.0% |-|
  calc. matrices:                         2140.962  1153.518  16.9% |------|
   Apply H:                                987.444   965.647  14.1% |-----|
    HMM T:                                  21.797    21.797   0.3% |
  diagonalize:                             509.927   509.927   7.5% |--|
  rotate_psi:                              531.591   531.591   7.8% |--|
 Density:                                  419.288     0.007   0.0% |
  Atomic density matrices:                   1.332     1.332   0.0% |
  Mix:                                     161.836   161.836   2.4% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          255.997   255.991   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              254.703     1.492   0.0% |
  Atomic:                                   44.714    22.495   0.3% |
   XC Correction:                           22.220    22.220   0.3% |
  Calculate atomic Hamiltonians:           139.102   139.102   2.0% ||
  Communicate:                               0.483     0.483   0.0% |
  Poisson:                                   1.190     1.190   0.0% |
  XC 3D grid:                               67.723    67.723   1.0% |
 Orthonormalize:                            22.975     0.003   0.0% |
  calc_s_matrix:                             3.940     3.940   0.1% |
  inverse-cholesky:                          0.371     0.371   0.0% |
  projections:                              12.380    12.380   0.2% |
  rotate_psi_s:                              6.281     6.281   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.721    35.721   0.5% |
-------------------------------------------------------------------
Total:                                              6837.861 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:50:01 2023
