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

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 11:14:50 2023
Arch:   x86_64
Pid:    40582
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.61 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        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:34  -152.514684
iter:   2 11:18:33  -145.088438  -1.29  -1.20
iter:   3 11:19:31  -154.345235  -1.52  -1.25
iter:   4 11:20:30  -142.277347  -1.39  -1.22
iter:   5 11:21:28  -132.831361  -0.67  -1.29
iter:   6 11:22:24  -126.397504  -1.29  -1.59
iter:   7 11:23:22  -120.970446  -1.94  -1.79
iter:   8 11:24:20  -118.963730  -2.12  -1.83
iter:   9 11:25:17  -119.427345  -2.12  -1.93
iter:  10 11:26:15  -118.771466  -2.39  -1.99
iter:  11 11:27:11  -118.011698  -3.35  -2.12
iter:  12 11:28:08  -117.864313  -3.45  -2.17
iter:  13 11:29:05  -117.785342c -2.97  -2.21
iter:  14 11:30:02  -117.763427c -3.00  -2.29
iter:  15 11:30:59  -117.802374c -3.55  -2.34
iter:  16 11:31:56  -117.540896c -2.89  -2.34
iter:  17 11:32:54  -117.497802c -3.54  -2.62
iter:  18 11:33:51  -117.478168c -4.12  -2.75
iter:  19 11:34:49  -117.467070c -4.15  -2.81
iter:  20 11:35:46  -117.484018c -4.62  -2.97
iter:  21 11:36:44  -117.486086c -4.46  -2.87
iter:  22 11:37:43  -117.464553c -4.65  -2.86
iter:  23 11:38:40  -117.463776c -4.97  -3.26
iter:  24 11:39:38  -117.463364c -5.14  -3.47
iter:  25 11:40:35  -117.463274c -5.62  -3.65
iter:  26 11:41:33  -117.463207c -5.51  -3.69
iter:  27 11:42:31  -117.463413c -6.28  -3.86
iter:  28 11:43:28  -117.463107c -6.40  -3.84
iter:  29 11:44:26  -117.462957c -6.41  -3.82
iter:  30 11:45:24  -117.462881c -6.43  -4.08c
iter:  31 11:46:21  -117.462920c -7.10  -4.21c
iter:  32 11:47:18  -117.462947c -6.96  -4.27c
iter:  33 11:48:17  -117.462999c -7.12  -4.39c
iter:  34 11:49:14  -117.463250c -7.16  -4.48c
iter:  35 11:50:12  -117.463066c -7.34  -4.19c
iter:  36 11:51:11  -117.463080c -7.77c -4.58c

Converged after 36 iterations.

Dipole moment: (-5.155149, -0.064278, 0.168952) |e|*Ang

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

Kinetic:       -187.191413
Potential:      +13.873378
External:        +0.000000
XC:             +60.079691
Entropy (-ST):   -2.307896
Local:           -3.070789
--------------------------
Free energy:   -118.617028
Extrapolated:  -117.463080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28035    1.32430
  0   307     -0.26343    1.24664
  0   308     -0.24574    1.16194
  0   309     -0.19719    0.92083

  1   306     -0.24450    1.15590
  1   307     -0.22657    1.06744
  1   308     -0.20725    0.97096
  1   309     -0.19505    0.91018


Fermi level: -0.21306

No gap

Forces in eV/Ang:
  0 Pd    0.00561   -0.00270    0.23441
  1 Pd    0.07467   -0.19560    0.03924
  2 Pd   -0.00009   -0.29673   -0.11270
  3 Pd   -0.11653    0.00649   -0.19494
  4 Pd    0.14133   -0.14295   -0.29145
  5 Pd   -0.02160    0.04226    0.01463
  6 Au    0.35332   -0.04369    0.07977
  7 Pd    0.14996    0.00234    0.29701
  8 Pd    0.15576   -0.00285    0.13101
  9 Pd    0.10912    0.05552    0.19488
 10 Au   -0.18636   -0.00226   -0.44887
 11 Pd    0.08311    0.20489    0.06057
 12 Pd   -0.11986    0.30087    0.01917
 13 Au    0.21550   -0.00586    0.03136
 14 Pd    0.01954    0.13075   -0.15456
 15 Pd   -0.00873   -0.03343    0.01314
 16 Au    0.18387    0.04091   -0.09626
 17 Pd    0.26022   -0.00740    0.02837
 18 Pd    0.18016    0.00608    0.39533
 19 Pd    0.11796   -0.04941    0.17498
 20 Pd    0.00714   -0.00280   -1.12837
 21 Pd    0.00477   -0.00075    0.20226
 22 Pd   -0.08713   -0.07492    0.14271
 23 Pd    0.01317   -0.02467   -0.31862
 24 Pd    0.10725   -0.11115   -0.33193
 25 Au   -0.17158   -0.18014   -0.03273
 26 Au    0.01368    0.18578   -0.19146
 27 Pd   -0.23542    0.07295    0.16234
 28 Pd   -0.12312   -0.11960    0.04871
 29 Pd   -0.19833   -0.00115   -0.09306
 30 Au   -0.17426    0.00509    0.50332
 31 Pd    0.13221    0.00236    0.09530
 32 Pd   -0.08435    0.06985    0.16565
 33 Pd    0.11812    0.02614   -0.18996
 34 Pd   -0.16384    0.12008   -0.07273
 35 Pd   -0.02812    0.13627    0.10652
 36 Pd    0.01526   -0.14985   -0.16383
 37 Pd   -0.11756   -0.08575    0.03185
 38 Pd   -0.24676    0.12775    0.02698
 39 Pd   -0.19729    0.00544    0.16747
 40 Au   -0.16908   -0.00826    0.47711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988770   -0.000270   10.023441    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001124    1.985888   10.003924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988201    1.975774   11.994178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982004    0.000649   11.985953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002342   -0.014295   13.981750    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991497    2.009674   14.012358    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.023541    2.001079   16.024320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008653    0.000234   16.046044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003786   -0.000285   18.034891    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004570    2.010999   18.041279    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969574    4.010670    9.955113    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001968    6.036832   10.006057    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976224    6.046430   12.007364    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015207    4.010310   12.008583    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990164    4.023970   13.995439    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992784    6.013000   14.012209    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006596    6.020434   16.006717    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019679    4.010156   16.019180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.006225    4.011503   18.061324    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005453    6.011402   18.039289    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994372    4.010615   19.914401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999582   -0.000075   10.020226    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974049    1.997956   10.014271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000422    2.002981   11.973585    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993487   -0.011115   11.972254    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981947   -0.018014   14.007622    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984130    2.024026   13.991749    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.975563    2.012743   16.032577    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970450   -0.011960   16.021214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.979272   -0.000115   18.012484    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.965336    2.005957   18.072123    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012326    4.011131   10.009530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974326    6.023328   10.016565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010917    6.018957   11.986451    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966378    4.022903   11.998175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996292    4.024522   14.021547    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984287    6.001358   13.994512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987349    6.007768   16.019528    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958085    4.023670   16.019041    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.979375    4.011439   18.038538    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.965854    6.015517   18.069502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:52:42  -124.271871  -1.46
iter:   2 11:53:44  -145.325258  -1.35  -1.83
iter:   3 11:54:46  -121.226792  -1.80  -1.54
iter:   4 11:55:47  -118.550214  -2.29  -1.97
iter:   5 11:56:48  -118.481917  -2.72  -2.22
iter:   6 11:57:49  -117.797227  -3.36  -2.21
iter:   7 11:58:50  -117.755484  -3.54  -2.67
iter:   8 11:59:52  -117.734118c -3.83  -2.76
iter:   9 12:00:54  -117.724564c -3.81  -2.89
iter:  10 12:01:55  -117.722680c -4.47  -3.08
iter:  11 12:02:55  -117.728853c -4.70  -3.16
iter:  12 12:03:55  -117.725728c -4.77  -3.11
iter:  13 12:04:56  -117.720764c -4.90  -3.14
iter:  14 12:05:58  -117.720890c -5.19  -3.43
iter:  15 12:06:59  -117.719854c -5.23  -3.48
iter:  16 12:08:00  -117.719405c -5.28  -3.70
iter:  17 12:09:01  -117.719294c -5.73  -3.89
iter:  18 12:10:02  -117.720095c -6.09  -3.98
iter:  19 12:11:02  -117.719168c -6.39  -3.72
iter:  20 12:12:03  -117.719181c -6.72  -4.11c
iter:  21 12:13:04  -117.719104c -6.44  -4.20c
iter:  22 12:14:05  -117.719138c -6.93  -4.28c
iter:  23 12:15:07  -117.719171c -7.20  -4.38c
iter:  24 12:16:09  -117.719205c -6.92  -4.47c
iter:  25 12:17:10  -117.719288c -7.28  -4.35c
iter:  26 12:18:11  -117.719218c -7.62c -4.44c

Converged after 26 iterations.

Dipole moment: (-6.698232, 2.477800, 0.161997) |e|*Ang

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

Kinetic:       -194.203445
Potential:      +19.984198
External:        +0.000000
XC:             +60.743975
Entropy (-ST):   -2.315296
Local:           -3.086299
--------------------------
Free energy:   -118.876866
Extrapolated:  -117.719218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28464    1.32346
  0   307     -0.26814    1.24772
  0   308     -0.25030    1.16235
  0   309     -0.19745    0.89990

  1   306     -0.24897    1.15585
  1   307     -0.22447    1.03465
  1   308     -0.20434    0.93408
  1   309     -0.19132    0.86966


Fermi level: -0.21754

No gap

Forces in eV/Ang:
  0 Pd    0.01174   -0.01630   -0.01290
  1 Pd   -0.00095   -0.04168   -0.02137
  2 Pd    0.02940    0.07714   -0.08966
  3 Pd    0.06024   -0.00857   -0.01522
  4 Pd    0.00726    0.02211    0.00944
  5 Pd    0.03699   -0.00991   -0.06762
  6 Au   -0.11161    0.02119    0.07251
  7 Pd    0.04645   -0.02916    0.12490
  8 Pd    0.02516   -0.02287    0.07399
  9 Pd    0.04352   -0.11434    0.10853
 10 Au   -0.01867    0.01213   -0.11806
 11 Pd    0.00414    0.04479    0.03519
 12 Pd    0.03684   -0.09317   -0.09942
 13 Au   -0.10222    0.01693   -0.14110
 14 Pd    0.01498   -0.00013   -0.08880
 15 Pd    0.01843   -0.00975   -0.06438
 16 Au   -0.04927   -0.02494    0.12860
 17 Pd    0.01876    0.02757    0.03514
 18 Pd   -0.13577    0.02264    0.00261
 19 Pd    0.02966    0.11328    0.03547
 20 Pd    0.02619    0.00117   -0.47219
 21 Pd   -0.00592   -0.01396    0.02675
 22 Pd   -0.02495   -0.02077    0.02754
 23 Pd    0.01271   -0.07197   -0.00138
 24 Pd   -0.07576    0.01868    0.01211
 25 Au    0.02291    0.03708   -0.08252
 26 Au   -0.01880   -0.05179    0.02990
 27 Pd    0.05483   -0.02251    0.01798
 28 Pd    0.00983    0.03078    0.01659
 29 Pd   -0.08110   -0.01370    0.00800
 30 Au   -0.02331    0.01128    0.16461
 31 Pd    0.05401    0.01631   -0.03330
 32 Pd   -0.02357    0.01615   -0.01440
 33 Pd   -0.00985    0.04597   -0.03246
 34 Pd    0.03767    0.01723   -0.07651
 35 Pd   -0.00775    0.01820   -0.00558
 36 Pd   -0.01318    0.00135   -0.02676
 37 Pd    0.01925    0.00133    0.06865
 38 Pd    0.01992   -0.01229    0.18425
 39 Pd    0.09259    0.01417    0.04700
 40 Au   -0.02225   -0.00971    0.21970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990271   -0.002266   10.025906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002287    1.977557   10.002039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991716    1.979929   11.981525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987218   -0.000265   11.980799    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005628   -0.014094   13.977895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995552    2.009211   14.004519    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.016231    2.002867   16.034358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.016774   -0.003215   16.066064    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.009459   -0.003070   18.045983    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011642    1.998271   18.057595    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.964153    4.012082    9.933314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003884    6.045694   10.011302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978582    6.040429   11.995799    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006664    4.012235   11.992240    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992291    4.026191   13.982173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994839    6.011263   14.004732    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003847    6.018150   16.020454    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.026372    4.013328   16.023868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.993064    4.014315   18.068395    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011018    6.024108   18.046524    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997627    4.010707   19.838620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998956   -0.001758   10.026885    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969574    1.994190   10.020005    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002167    1.993950   11.967972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986258   -0.010781   11.968027    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981753   -0.016658   13.997191    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982116    2.021007   13.992052    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978096    2.011297   16.037504    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969521   -0.010323   16.024031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.966179   -0.001774   18.011850    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.959568    2.007394   18.100421    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021047    4.013123   10.007176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970065    6.026455   10.017675    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011759    6.024904   11.979320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968083    4.027018   11.987778    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994885    4.029029   14.022702    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982971    5.998957   13.988509    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987642    6.006461   16.028285    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956249    4.024383   16.041543    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987078    4.013227   18.047024    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.960301    6.014214   18.103942    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:19:45  -119.815652  -2.04
iter:   2 12:20:48  -119.610735  -2.01  -2.06
iter:   3 12:21:51  -119.272968  -2.66  -2.16
iter:   4 12:22:53  -117.843330  -3.26  -2.11
iter:   5 12:23:56  -117.806718  -4.10  -2.74
iter:   6 12:25:00  -117.789308c -3.81  -2.88
iter:   7 12:26:02  -117.780112c -4.53  -3.00
iter:   8 12:27:05  -117.777223c -4.54  -3.17
iter:   9 12:28:08  -117.775968c -4.76  -3.30
iter:  10 12:29:12  -117.777985c -5.38  -3.45
iter:  11 12:30:14  -117.775456c -5.34  -3.36
iter:  12 12:31:17  -117.775740c -5.22  -3.58
iter:  13 12:32:20  -117.775711c -5.84  -3.77
iter:  14 12:33:23  -117.775709c -5.88  -3.82
iter:  15 12:34:26  -117.775450c -5.93  -3.96
iter:  16 12:35:30  -117.775609c -6.41  -4.17c
iter:  17 12:36:33  -117.775331c -6.46  -3.88
iter:  18 12:37:36  -117.775244c -6.80  -4.27c
iter:  19 12:38:40  -117.775240c -7.30  -4.50c
iter:  20 12:39:42  -117.775236c -7.27  -4.59c
iter:  21 12:40:46  -117.775270c -7.50c -4.68c

Converged after 21 iterations.

Dipole moment: (-6.961634, 2.880065, 0.150498) |e|*Ang

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

Kinetic:       -196.085023
Potential:      +21.476040
External:        +0.000000
XC:             +61.058889
Entropy (-ST):   -2.311605
Local:           -3.069372
--------------------------
Free energy:   -118.931072
Extrapolated:  -117.775270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28980    1.32177
  0   307     -0.27573    1.25733
  0   308     -0.25654    1.16577
  0   309     -0.20185    0.89425

  1   306     -0.25345    1.15070
  1   307     -0.22345    1.00185
  1   308     -0.20771    0.92328
  1   309     -0.18931    0.83275


Fermi level: -0.22308

No gap

Forces in eV/Ang:
  0 Pd   -0.00834   -0.01170   -0.02502
  1 Pd    0.00210   -0.00433   -0.04307
  2 Pd   -0.00940    0.04440   -0.03118
  3 Pd   -0.01179    0.00017    0.03120
  4 Pd    0.01359    0.00370    0.03730
  5 Pd   -0.01015    0.00678    0.00630
  6 Au   -0.02201    0.01558    0.03360
  7 Pd   -0.03699    0.01019   -0.04463
  8 Pd   -0.03781   -0.00585    0.05756
  9 Pd   -0.00889   -0.13183   -0.04801
 10 Au   -0.00589    0.00292   -0.09740
 11 Pd   -0.00117    0.00893   -0.02549
 12 Pd    0.00461   -0.03088   -0.05316
 13 Au    0.00628   -0.01820   -0.10112
 14 Pd   -0.01619   -0.02166    0.02730
 15 Pd   -0.01327    0.01089    0.00241
 16 Au   -0.05075   -0.00640    0.03541
 17 Pd   -0.04594   -0.02135    0.04834
 18 Pd   -0.15350    0.00366   -0.08876
 19 Pd   -0.00752    0.11820   -0.03995
 20 Pd    0.01253    0.01356   -0.04761
 21 Pd   -0.00107   -0.00774   -0.05893
 22 Pd   -0.00124   -0.01175   -0.01446
 23 Pd   -0.01447    0.05851    0.02828
 24 Pd    0.03403    0.01024    0.04487
 25 Au    0.00526   -0.00174    0.04765
 26 Au    0.02481    0.02877    0.02156
 27 Pd    0.04742   -0.01393    0.00490
 28 Pd    0.01495   -0.01251    0.06639
 29 Pd    0.04217   -0.00675    0.06373
 30 Au   -0.01110   -0.05259    0.09881
 31 Pd    0.01000    0.00275   -0.02403
 32 Pd    0.00005    0.01964   -0.05177
 33 Pd   -0.02547   -0.04352    0.01351
 34 Pd    0.01856   -0.02982   -0.01299
 35 Pd    0.01249   -0.01396   -0.04293
 36 Pd    0.01928    0.00043    0.03105
 37 Pd    0.06656    0.03218    0.01517
 38 Pd    0.02426   -0.00718    0.06949
 39 Pd    0.14997    0.00067   -0.05231
 40 Au   -0.01116    0.06163    0.12497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989697   -0.004325   10.024990    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003363    1.973354    9.996356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991556    1.984786   11.973243    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986505   -0.000468   11.981963    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009183   -0.014489   13.979580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995317    2.010196   14.003133    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.013624    2.005053   16.041974    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.015455   -0.002923   16.068173    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007368   -0.004625   18.057231    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013274    1.978453   18.057555    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.960656    4.012842    9.911951    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004823    6.050685   10.010018    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979073    6.036756   11.985926    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006357    4.010477   11.975064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991006    4.024960   13.980761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993718    6.011909   14.002954    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.997879    6.016951   16.028242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.024228    4.011528   16.031453    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971208    4.015626   18.061868    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012443    6.042254   18.044739    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000182    4.012412   19.803521    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998671   -0.003218   10.022734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967567    1.991151   10.020768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000946    1.998499   11.967847    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989111   -0.010115   11.970293    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981257   -0.017637   13.999924    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984724    2.024921   13.993612    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983254    2.009603   16.040581    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970335   -0.012180   16.033464    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.966397   -0.003106   18.019044    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.955395    2.001262   18.124188    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.025667    4.014058   10.004099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968299    6.030263   10.012581    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009573    6.021347   11.977731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969848    4.025246   11.982680    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995861    4.029459   14.018347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985099    5.997358   13.989608    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995300    6.009560   16.032920    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957173    4.024509   16.056917    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.006804    4.013863   18.044006    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.956217    6.021494   18.132591    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:42:18  -118.450263  -2.44
iter:   2 12:43:20  -120.440774  -2.41  -2.29
iter:   3 12:44:22  -118.993942  -2.64  -2.07
iter:   4 12:45:23  -117.855333  -3.34  -2.18
iter:   5 12:46:25  -117.814437  -3.98  -2.85
iter:   6 12:47:27  -117.811569c -4.59  -3.08
iter:   7 12:48:30  -117.802993c -4.56  -3.15
iter:   8 12:49:32  -117.801732c -4.88  -3.40
iter:   9 12:50:34  -117.801478c -5.40  -3.54
iter:  10 12:51:35  -117.802598c -5.49  -3.65
iter:  11 12:52:36  -117.804150c -5.36  -3.59
iter:  12 12:53:38  -117.801390c -5.35  -3.41
iter:  13 12:54:39  -117.801355c -6.24  -3.97
iter:  14 12:55:41  -117.801221c -6.38  -4.06c
iter:  15 12:56:43  -117.801183c -6.24  -4.21c
iter:  16 12:57:46  -117.801110c -6.88  -4.32c
iter:  17 12:58:47  -117.801146c -7.27  -4.37c
iter:  18 12:59:47  -117.801103c -7.56c -4.28c

Converged after 18 iterations.

Dipole moment: (-6.688666, 3.285748, 0.142822) |e|*Ang

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

Kinetic:       -198.471224
Potential:      +23.402570
External:        +0.000000
XC:             +61.476584
Entropy (-ST):   -2.306725
Local:           -3.055670
--------------------------
Free energy:   -118.954465
Extrapolated:  -117.801103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29918    1.33294
  0   307     -0.28389    1.26333
  0   308     -0.26468    1.17190
  0   309     -0.20772    0.88928

  1   306     -0.25957    1.14703
  1   307     -0.22647    0.98259
  1   308     -0.21260    0.91346
  1   309     -0.19321    0.81834


Fermi level: -0.22995

No gap

Forces in eV/Ang:
  0 Pd   -0.00701    0.00253   -0.03338
  1 Pd    0.00260   -0.00459   -0.04589
  2 Pd   -0.00291    0.02071    0.00504
  3 Pd   -0.00169    0.01470    0.02089
  4 Pd   -0.01930    0.01087    0.03048
  5 Pd   -0.01578    0.02534    0.02001
  6 Au   -0.02865   -0.02413    0.01081
  7 Pd   -0.03313    0.00681   -0.08001
  8 Pd   -0.04183    0.00401    0.03139
  9 Pd   -0.01449   -0.03039   -0.05523
 10 Au   -0.00278    0.00040   -0.06318
 11 Pd   -0.00050   -0.00190   -0.05117
 12 Pd   -0.00263   -0.02669    0.00007
 13 Au   -0.02411   -0.00639   -0.01794
 14 Pd    0.01544   -0.00145    0.03377
 15 Pd   -0.01716   -0.03252    0.02483
 16 Au   -0.02529    0.01363    0.00336
 17 Pd   -0.00872    0.00188    0.04433
 18 Pd   -0.04194   -0.00178   -0.03434
 19 Pd   -0.01359    0.02152   -0.05127
 20 Pd   -0.00440    0.00850    0.03398
 21 Pd    0.00596    0.00372   -0.02906
 22 Pd   -0.00002   -0.01184   -0.03168
 23 Pd   -0.00286    0.00648    0.03038
 24 Pd    0.00439    0.00276    0.04692
 25 Au    0.02994    0.01092    0.02913
 26 Au    0.01691   -0.00467    0.02979
 27 Pd    0.03066   -0.01029   -0.00562
 28 Pd    0.02206    0.01316    0.03624
 29 Pd    0.04963    0.00257    0.05082
 30 Au    0.00825   -0.07091    0.05014
 31 Pd    0.00359   -0.00023   -0.04500
 32 Pd   -0.00150    0.01302   -0.03856
 33 Pd    0.00438   -0.00671    0.02483
 34 Pd    0.02713   -0.00608   -0.00571
 35 Pd   -0.00452   -0.00771    0.00501
 36 Pd    0.01632    0.00359    0.02079
 37 Pd    0.02518    0.00664   -0.00671
 38 Pd    0.00400   -0.00847   -0.03077
 39 Pd    0.03504   -0.00215   -0.04672
 40 Au    0.00660    0.06883    0.07174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988722   -0.004762   10.020597    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004302    1.970188    9.987994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991529    1.989111   11.969986    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986522    0.001512   11.984337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007980   -0.013232   13.983485    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993430    2.014158   14.004716    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008448    2.002279   16.046976    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011556   -0.002281   16.060112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001700   -0.004811   18.066415    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012673    1.967232   18.051884    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958321    4.013276    9.893559    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005383    6.053201   10.002993    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978913    6.031653   11.981881    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.002068    4.009309   11.965868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993206    4.024920   13.983372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991165    6.007080   14.005176    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992574    6.018395   16.032368    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.023665    4.011703   16.040563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957920    4.016080   18.056685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011745    6.051745   18.038009    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000645    4.014110   19.787677    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999391   -0.003280   10.018574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966319    1.988017   10.017326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000444    1.999488   11.970987    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989791   -0.009682   11.976629    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.985163   -0.016448   14.003532    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.987653    2.025229   13.998074    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989010    2.007597   16.041480    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973434   -0.010763   16.041692    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.971698   -0.003298   18.028122    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.954461    1.989499   18.142233    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.028741    4.014528    9.996600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966931    6.033685   10.006031    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009930    6.020207   11.979702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974201    4.024607   11.979063    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995241    4.029248   14.018235    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987904    5.996897   13.991896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000848    6.011046   16.034333    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957353    4.023618   16.059418    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017806    4.013953   18.037750    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.955102    6.033274   18.155806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:18  -118.342363  -2.73
iter:   2 13:02:20  -126.987317  -2.14  -2.33
iter:   3 13:03:23  -118.308726  -2.63  -1.79
iter:   4 13:04:26  -117.836298  -3.25  -2.46
iter:   5 13:05:30  -117.824888  -4.00  -3.04
iter:   6 13:06:33  -117.823256c -4.71  -3.14
iter:   7 13:07:36  -117.817241c -5.10  -3.22
iter:   8 13:08:39  -117.815182c -4.89  -3.42
iter:   9 13:09:42  -117.815074c -5.55  -3.62
iter:  10 13:10:44  -117.814955c -5.91  -3.73
iter:  11 13:11:47  -117.814890c -5.91  -3.76
iter:  12 13:12:50  -117.814839c -6.05  -3.97
iter:  13 13:13:53  -117.814841c -6.46  -4.05c
iter:  14 13:14:55  -117.814790c -6.79  -4.16c
iter:  15 13:15:56  -117.814722c -6.64  -4.20c
iter:  16 13:16:58  -117.814715c -6.85  -4.38c
iter:  17 13:18:03  -117.814636c -7.06  -4.36c
iter:  18 13:19:05  -117.814619c -7.40c -4.45c

Converged after 18 iterations.

Dipole moment: (-6.286951, 3.004703, 0.138759) |e|*Ang

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

Kinetic:       -201.057888
Potential:      +25.551378
External:        +0.000000
XC:             +61.897761
Entropy (-ST):   -2.302514
Local:           -3.054613
--------------------------
Free energy:   -118.965876
Extrapolated:  -117.814619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30629    1.34618
  0   307     -0.28882    1.26710
  0   308     -0.27018    1.17863
  0   309     -0.21125    0.88637

  1   306     -0.26334    1.14533
  1   307     -0.22902    0.97477
  1   308     -0.21516    0.90571
  1   309     -0.19604    0.81212


Fermi level: -0.23407

No gap

Forces in eV/Ang:
  0 Pd   -0.00801    0.00354   -0.00075
  1 Pd    0.00185    0.00074   -0.01684
  2 Pd   -0.00246   -0.00038   -0.00488
  3 Pd   -0.00864   -0.00327    0.00729
  4 Pd   -0.00789   -0.00782   -0.00653
  5 Pd   -0.00557    0.02241    0.01972
  6 Au   -0.00713   -0.00497    0.00744
  7 Pd    0.00398   -0.00085   -0.02736
  8 Pd   -0.00750   -0.00126    0.02147
  9 Pd   -0.00521    0.01491   -0.03242
 10 Au   -0.00151   -0.00335   -0.02598
 11 Pd    0.00137   -0.00160   -0.02071
 12 Pd    0.00118    0.00693   -0.00064
 13 Au    0.00362    0.00106   -0.00729
 14 Pd    0.01032   -0.00215    0.02903
 15 Pd    0.00159   -0.01102    0.01184
 16 Au   -0.01813    0.00974    0.00140
 17 Pd   -0.00444   -0.00595    0.01343
 18 Pd   -0.00810   -0.00221    0.00260
 19 Pd   -0.00617   -0.00887   -0.03232
 20 Pd   -0.00754    0.00130    0.00081
 21 Pd    0.00746    0.00393    0.00734
 22 Pd    0.00117   -0.01014   -0.01208
 23 Pd   -0.00194    0.01485    0.00071
 24 Pd    0.01348   -0.00529   -0.00139
 25 Au    0.00132   -0.00756    0.01492
 26 Au    0.00913    0.00972   -0.00250
 27 Pd    0.00599   -0.00672    0.00956
 28 Pd   -0.00185   -0.00792    0.01886
 29 Pd    0.00027    0.00026    0.01313
 30 Au    0.00751   -0.02453    0.02175
 31 Pd   -0.00281   -0.00294   -0.00785
 32 Pd    0.00092    0.01112   -0.00704
 33 Pd   -0.00388   -0.00854    0.00425
 34 Pd    0.00752   -0.00380   -0.00808
 35 Pd   -0.00873   -0.00537    0.00530
 36 Pd    0.00891   -0.00117    0.00850
 37 Pd    0.01689    0.01152    0.00108
 38 Pd   -0.00029    0.00643   -0.00722
 39 Pd    0.00373   -0.00288   -0.01426
 40 Au    0.00789    0.02199    0.01951

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.167    16.167   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.660    91.660   1.2% |
Hamiltonian:                                13.742     0.071   0.0% |
 Atomic:                                     2.115     1.098   0.0% |
  XC Correction:                             1.017     1.017   0.0% |
 Calculate atomic Hamiltonians:              8.109     8.109   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.394     3.394   0.0% |
LCAO initialization:                        93.819     0.420   0.0% |
 LCAO eigensolver:                           7.035     0.001   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          6.539     6.539   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              84.505    84.505   1.1% |
 Set positions (LCAO WFS):                   1.859     0.427   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.951     0.951   0.0% |
  ST tci:                                    0.363     0.363   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.555     0.555   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7221.742   284.549   3.8% |-|
 Davidson:                                6151.286  1287.524  17.2% |------|
  Apply H:                                 525.874   514.736   6.9% |--|
   HMM T:                                   11.138    11.138   0.1% |
  Subspace diag:                          1036.359     0.036   0.0% |
   calc_h_matrix:                          723.069   193.883   2.6% ||
    Apply H:                               529.186   517.460   6.9% |--|
     HMM T:                                 11.726    11.726   0.2% |
   diagonalize:                             18.189    18.189   0.2% |
   rotate_psi:                             295.065   295.065   3.9% |-|
  calc. matrices:                         2234.902  1198.370  16.0% |-----|
   Apply H:                               1036.532  1014.807  13.6% |----|
    HMM T:                                  21.725    21.725   0.3% |
  diagonalize:                             469.153   469.153   6.3% |--|
  rotate_psi:                              597.475   597.475   8.0% |--|
 Density:                                  484.688     0.008   0.0% |
  Atomic density matrices:                   1.505     1.505   0.0% |
  Mix:                                     184.070   184.070   2.5% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          298.971   298.964   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              277.736     1.679   0.0% |
  Atomic:                                   47.390    26.679   0.4% |
   XC Correction:                           20.711    20.711   0.3% |
  Calculate atomic Hamiltonians:           152.020   152.020   2.0% ||
  Communicate:                               0.378     0.378   0.0% |
  Poisson:                                   1.276     1.276   0.0% |
  XC 3D grid:                               74.993    74.993   1.0% |
 Orthonormalize:                            23.483     0.003   0.0% |
  calc_s_matrix:                             4.121     4.121   0.1% |
  inverse-cholesky:                          0.346     0.346   0.0% |
  projections:                              12.475    12.475   0.2% |
  rotate_psi_s:                              6.538     6.538   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.245    37.245   0.5% |
-------------------------------------------------------------------
Total:                                              7474.964 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:19:24 2023
