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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 08:44:53 2023
Arch:   x86_64
Pid:    45665
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: -8524450.570200

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: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:47:18  -147.995441
iter:   2 08:48:07  -139.894562  -1.30  -1.21
iter:   3 08:48:57  -156.402524  -1.38  -1.27
iter:   4 08:49:50  -132.622812  -1.49  -1.20
iter:   5 08:50:42  -122.881827  -0.62  -1.33
iter:   6 08:51:33  -118.105252  -1.76  -1.72
iter:   7 08:52:26  -116.824159  -2.33  -1.81
iter:   8 08:53:18  -116.834917  -1.97  -1.86
iter:   9 08:54:10  -115.344926  -2.54  -1.92
iter:  10 08:55:04  -115.009109  -2.64  -2.02
iter:  11 08:55:57  -114.826380  -2.63  -2.09
iter:  12 08:56:48  -114.606047  -2.83  -2.19
iter:  13 08:57:40  -114.543807c -3.03  -2.31
iter:  14 08:58:33  -114.877285  -3.34  -2.43
iter:  15 08:59:26  -114.607210  -3.28  -2.32
iter:  16 09:00:19  -114.510851  -3.80  -2.46
iter:  17 09:01:10  -114.498409c -3.72  -2.65
iter:  18 09:02:04  -114.481503c -4.08  -2.77
iter:  19 09:02:57  -114.478499c -4.34  -2.92
iter:  20 09:03:49  -114.479059c -4.60  -3.04
iter:  21 09:04:43  -114.478216c -4.51  -3.17
iter:  22 09:05:35  -114.473094c -5.24  -3.24
iter:  23 09:06:27  -114.472629c -5.83  -3.65
iter:  24 09:07:19  -114.472818c -5.68  -3.74
iter:  25 09:08:12  -114.472403c -6.01  -3.83
iter:  26 09:09:05  -114.472426c -6.37  -3.97
iter:  27 09:09:56  -114.472327c -6.74  -4.08c
iter:  28 09:10:49  -114.472476c -6.66  -4.14c
iter:  29 09:11:43  -114.472322c -7.05  -4.11c
iter:  30 09:12:36  -114.472354c -6.98  -4.31c
iter:  31 09:13:29  -114.472465c -7.52c -4.39c

Converged after 31 iterations.

Dipole moment: (-4.654693, 0.283388, -0.000465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -178.070997
Potential:      +11.283505
External:        +0.000000
XC:             +56.354672
Entropy (-ST):   -2.194036
Local:           -2.942627
--------------------------
Free energy:   -115.569483
Extrapolated:  -114.472465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47985    1.42080
  0   299     -0.44098    1.24898
  0   300     -0.40734    1.08591
  0   301     -0.37877    0.94332

  1   298     -0.42616    1.17826
  1   299     -0.40250    1.06184
  1   300     -0.39765    1.03766
  1   301     -0.36790    0.88938


Fermi level: -0.39012

No gap

Forces in eV/Ang:
  0 Pd    0.12316    0.12627   -0.01912
  1 Pd   -0.08698   -0.10228    0.19659
  2 Pd    0.11740    0.10514   -0.06389
  3 Pd   -0.00653    0.34618   -0.21121
  4 Pd    0.13505    0.43032    0.25364
  5 Pd    0.00340   -0.13118   -0.15005
  6 Pd    0.04672   -0.12739   -0.04502
  7 Pd   -0.00503    0.08676    0.22002
  8 Pd    0.10198   -0.08478   -0.19580
  9 Pd    0.00760   -0.12088   -0.10375
 10 Pd   -0.01694   -0.13269    0.11382
 11 Pd   -0.08764    0.08564   -0.08742
 12 Au    0.17798   -0.16557   -0.48486
 13 Pd   -0.16928   -0.33648   -0.11610
 14 Pd   -0.13849   -0.40702    0.00436
 15 Au    0.00277    0.17019    0.20547
 16 Pd   -0.11373    0.12630    0.36397
 17 Au   -0.00526   -0.14550    0.29699
 18 Pd   -0.03913    0.07247   -0.05796
 19 Pd    0.00261    0.12833   -0.07177
 20 Pd   -0.12490    0.12915   -0.02324
 21 Pd    0.08471    0.03051    0.06035
 22 Pd   -0.11410   -0.04263    0.04605
 23 Au    0.01043    0.50912   -0.30268
 24 Pd   -0.12612    0.41386    0.27923
 25 Pd   -0.00514    0.14197    0.13699
 26 Pd   -0.04785   -0.12414   -0.04652
 27 Pd    0.00542   -0.04943    0.10861
 28 Pd   -0.10269   -0.08391   -0.19331
 29 Au   -0.00386    0.01168    0.29497
 30 Au    0.01477   -0.17459   -0.48053
 31 Pd    0.07927   -0.04460   -0.21874
 32 Au   -0.17746    0.05574   -0.29831
 33 Pd    0.17275   -0.34097   -0.09548
 34 Pd    0.14212   -0.41844    0.01231
 35 Au   -0.00348   -0.17784    0.55718
 36 Pd    0.11394    0.12318    0.36514
 37 Pd    0.00843    0.06041    0.08660
 38 Pd    0.03764    0.07499   -0.06098
 39 Pd   -0.00274   -0.01896   -0.20532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000525    0.012627    9.998088    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984958    1.995220   10.019659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999949    2.015962   11.999058    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993004    0.034618   11.984326    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001714    0.043032   14.036259    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993996    1.992329   13.995890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992881    1.992708   16.011840    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993153    0.008676   16.038344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998407   -0.008478   18.002209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994417    1.993359   18.011415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986515    3.997626   10.011382    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984893    6.024906    9.991258    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.006007    5.999785   11.956962    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976728    3.977247   11.993837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974360    3.970193   14.011331    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993934    6.033362   14.031442    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976837    6.028972   16.052739    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993131    3.996345   16.046041    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984296    4.018142   18.015993    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993918    6.029175   18.014612    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986614    0.012915    9.997676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991233    2.008498   10.006035    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987693    2.001185   12.010052    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983805    0.050912   11.975180    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986492    0.041386   14.038818    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982248    2.019644   14.024594    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.994319    1.993034   16.011690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983304   -0.004943   16.027203    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988835   -0.008391   18.002458    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982376    2.006615   18.051287    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000581    3.993436    9.951947    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990688    6.011882    9.978126    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.981358    6.021916   11.975616    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.000037    3.976798   11.995900    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013316    3.969051   14.012126    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982414    5.998559   14.066612    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010498    6.028660   16.052856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983604    4.016935   16.025002    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002868    4.018393   18.015691    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982487    6.014446   18.001258    ( 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 09:14:48  -121.206425  -1.36
iter:   2 09:15:42  -150.573922  -1.32  -1.83
iter:   3 09:16:38  -118.591021  -1.90  -1.45
iter:   4 09:17:32  -115.345403  -2.25  -1.99
iter:   5 09:18:23  -115.002720  -2.75  -2.27
iter:   6 09:19:15  -115.239783  -2.67  -2.40
iter:   7 09:20:08  -114.696606  -3.46  -2.29
iter:   8 09:21:02  -114.672321  -3.64  -2.76
iter:   9 09:21:55  -114.664747c -3.97  -2.87
iter:  10 09:22:49  -114.659714c -4.59  -2.98
iter:  11 09:23:44  -114.657413c -4.64  -3.07
iter:  12 09:24:47  -114.662458c -4.41  -3.19
iter:  13 09:25:42  -114.656981c -5.03  -3.11
iter:  14 09:26:38  -114.656399c -5.49  -3.41
iter:  15 09:27:33  -114.655801c -4.99  -3.48
iter:  16 09:28:27  -114.655795c -5.27  -3.65
iter:  17 09:29:25  -114.655153c -5.66  -3.71
iter:  18 09:30:19  -114.655347c -6.07  -3.79
iter:  19 09:31:12  -114.654734c -6.04  -3.78
iter:  20 09:32:04  -114.654741c -6.17  -3.73
iter:  21 09:33:01  -114.654721c -6.39  -4.02c
iter:  22 09:33:55  -114.654681c -6.65  -4.09c
iter:  23 09:34:51  -114.654765c -6.62  -4.13c
iter:  24 09:35:48  -114.654754c -6.82  -4.29c
iter:  25 09:36:43  -114.655203c -6.62  -4.33c
iter:  26 09:37:36  -114.654830c -7.14  -4.12c
iter:  27 09:38:28  -114.654844c -7.38  -4.58c
iter:  28 09:39:22  -114.654873c -7.15  -4.62c
iter:  29 09:40:14  -114.654844c -7.77c -4.64c

Converged after 29 iterations.

Dipole moment: (-4.671036, -8.047419, 0.003501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -181.949458
Potential:      +14.552887
External:        +0.000000
XC:             +56.833303
Entropy (-ST):   -2.207319
Local:           -2.987916
--------------------------
Free energy:   -115.758503
Extrapolated:  -114.654844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47032    1.37300
  0   299     -0.44117    1.24129
  0   300     -0.40803    1.08027
  0   301     -0.38217    0.95120

  1   298     -0.41470    1.11333
  1   299     -0.40462    1.06332
  1   300     -0.39559    1.01826
  1   301     -0.37105    0.89596


Fermi level: -0.39194

No gap

Forces in eV/Ang:
  0 Pd    0.06332    0.09992   -0.10548
  1 Pd   -0.03140   -0.02499   -0.04331
  2 Pd    0.01753   -0.02548    0.00110
  3 Pd   -0.04023   -0.00863    0.00855
  4 Pd   -0.05026   -0.00351   -0.05966
  5 Pd   -0.00518    0.03179    0.03152
  6 Pd   -0.04871    0.00326    0.10792
  7 Pd   -0.00310    0.01024    0.06346
  8 Pd    0.02557    0.01728   -0.02145
  9 Pd    0.00480   -0.08030    0.03347
 10 Pd   -0.00688   -0.15031   -0.10014
 11 Pd    0.01334    0.01293   -0.15784
 12 Au   -0.10093    0.10078    0.16233
 13 Pd    0.08449   -0.00099    0.00378
 14 Pd    0.06286   -0.01409    0.05237
 15 Au   -0.02128   -0.04743    0.03723
 16 Pd    0.08404   -0.00921    0.05403
 17 Au   -0.00337    0.02409   -0.04953
 18 Pd   -0.04914   -0.01420    0.01788
 19 Pd    0.00110    0.06023    0.03211
 20 Pd   -0.06829    0.10131   -0.10197
 21 Pd    0.03630    0.07485   -0.13082
 22 Pd   -0.02500    0.07997   -0.05505
 23 Au    0.04808   -0.15698    0.14804
 24 Pd    0.05549    0.00009    0.01009
 25 Pd    0.00537   -0.02601    0.09932
 26 Pd    0.04859    0.00493    0.11008
 27 Pd    0.00458    0.11705    0.08863
 28 Pd   -0.02526    0.01671   -0.02113
 29 Au   -0.00226   -0.00789    0.15308
 30 Au   -0.00242   -0.08692   -0.25156
 31 Pd   -0.00585   -0.01988   -0.08504
 32 Au    0.08968   -0.04012    0.05728
 33 Pd   -0.07220    0.03348   -0.03287
 34 Pd   -0.05965   -0.01627   -0.03003
 35 Au    0.01685    0.11494   -0.25329
 36 Pd   -0.08363   -0.01199    0.05982
 37 Pd    0.00543   -0.14074    0.16388
 38 Pd    0.04827   -0.01178    0.01218
 39 Pd   -0.00113   -0.00631    0.00391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008244    0.023866    9.987805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980772    1.991430   10.018267    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003238    2.014997   11.998278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989093    0.038589   11.982214    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998809    0.048655   14.034102    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993551    1.993534   13.996806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988901    1.991254   16.021468    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992790    0.010849   16.047417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002247   -0.008010   17.997462    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994977    1.984060   18.013159    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985627    3.981512   10.003446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984947    6.027319    9.975056    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998884    6.007066   11.965670    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982410    3.972496   11.992590    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978414    3.963221   14.016365    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991951    6.031212   14.037822    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983245    6.029846   16.062908    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992737    3.996619   16.045447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979086    4.017797   18.016889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994058    6.036672   18.016669    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.978398    0.024326    9.987669    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995854    2.016030    9.994444    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983739    2.008190   12.005460    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.988516    0.043048   11.985052    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.990016    0.047123   14.043642    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982686    2.019139   14.035924    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998273    1.991784   16.021502    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983813    0.005491   16.037125    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985014   -0.007965   17.997776    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982108    2.006027   18.069909    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000555    3.982763    9.921403    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991229    6.009377    9.967022    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987420    6.018877   11.976928    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995570    3.975259   11.991456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.009618    3.961714   14.009445    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983966    6.007014   14.050265    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004132    6.029226   16.063592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984237    4.004404   16.041767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007974    4.018313   18.016004    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982342    6.013584   17.998787    ( 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 09:41:33  -117.341887  -2.31
iter:   2 09:42:28  -144.402424  -1.48  -1.99
iter:   3 09:43:23  -117.470940  -2.07  -1.51
iter:   4 09:44:17  -114.879503  -2.54  -2.10
iter:   5 09:45:12  -114.724508  -3.31  -2.62
iter:   6 09:46:05  -114.718244c -3.78  -2.90
iter:   7 09:46:58  -114.698840c -4.44  -2.92
iter:   8 09:47:51  -114.692749c -4.51  -3.12
iter:   9 09:48:45  -114.690586c -4.72  -3.26
iter:  10 09:49:37  -114.689761c -5.28  -3.41
iter:  11 09:50:32  -114.688470c -5.38  -3.49
iter:  12 09:51:27  -114.691888c -5.63  -3.70
iter:  13 09:52:22  -114.688413c -5.54  -3.46
iter:  14 09:53:15  -114.688408c -6.20  -3.74
iter:  15 09:54:12  -114.688330c -5.97  -3.89
iter:  16 09:55:06  -114.688346c -6.41  -4.08c
iter:  17 09:56:00  -114.688354c -6.49  -4.21c
iter:  18 09:56:54  -114.688103c -6.84  -4.26c
iter:  19 09:57:50  -114.688242c -7.02  -4.24c
iter:  20 09:58:45  -114.688162c -7.26  -4.42c
iter:  21 09:59:39  -114.688165c -7.27  -4.53c
iter:  22 10:00:35  -114.688155c -7.55c -4.59c

Converged after 22 iterations.

Dipole moment: (-4.633395, -10.029730, 0.004722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -185.050098
Potential:      +17.085038
External:        +0.000000
XC:             +57.361392
Entropy (-ST):   -2.207876
Local:           -2.980549
--------------------------
Free energy:   -115.792092
Extrapolated:  -114.688155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46944    1.36219
  0   299     -0.44120    1.23377
  0   300     -0.41058    1.08490
  0   301     -0.38222    0.94337

  1   298     -0.41755    1.11938
  1   299     -0.40361    1.05019
  1   300     -0.39496    1.00699
  1   301     -0.37327    0.89888


Fermi level: -0.39356

No gap

Forces in eV/Ang:
  0 Pd    0.00008    0.03349   -0.05381
  1 Pd   -0.00875    0.00993   -0.06779
  2 Pd   -0.04561   -0.00496    0.01209
  3 Pd    0.01882   -0.08366    0.02964
  4 Pd    0.00126   -0.01534    0.01815
  5 Pd    0.00426   -0.00264    0.05551
  6 Pd   -0.00741    0.01533    0.08011
  7 Pd   -0.00638    0.01046   -0.04809
  8 Pd   -0.00822    0.02168    0.03519
  9 Pd    0.00250   -0.00734    0.04006
 10 Pd    0.01510   -0.03524   -0.02301
 11 Pd    0.00083   -0.01635   -0.03096
 12 Au    0.02557   -0.01632   -0.01198
 13 Pd    0.03424    0.09628   -0.05050
 14 Pd   -0.00727    0.03439    0.02890
 15 Au    0.00809    0.00113   -0.02258
 16 Pd   -0.02028   -0.01606   -0.04793
 17 Au    0.00850   -0.01455    0.01893
 18 Pd    0.00132   -0.01972    0.03549
 19 Pd   -0.00028    0.00183    0.05652
 20 Pd   -0.00235    0.04984   -0.01651
 21 Pd    0.01510   -0.01756   -0.04730
 22 Pd    0.05081    0.00475   -0.06210
 23 Au   -0.03065    0.00373   -0.04322
 24 Pd    0.00252   -0.02461   -0.00104
 25 Pd   -0.00286    0.00259    0.01551
 26 Pd    0.00856    0.03190    0.07675
 27 Pd    0.00787    0.00033    0.03014
 28 Pd    0.00929    0.02086    0.03567
 29 Au   -0.00119   -0.03020    0.16050
 30 Au   -0.01961   -0.01387   -0.15013
 31 Pd   -0.00332   -0.00447   -0.03290
 32 Au   -0.01809   -0.03185   -0.06023
 33 Pd   -0.03834    0.01768   -0.03315
 34 Pd    0.00785    0.03951    0.02717
 35 Au   -0.00579   -0.02263    0.03869
 36 Pd    0.02045   -0.02887   -0.05879
 37 Pd   -0.00539    0.01489   -0.00669
 38 Pd   -0.00161   -0.01818    0.02882
 39 Pd    0.00049    0.01288    0.01053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011156    0.031863    9.978021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978131    1.991061   10.010374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999321    2.014346   11.999270    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989948    0.031019   11.984446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998298    0.049798   14.036093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993905    1.993319   14.003221    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986806    1.992243   16.033940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991912    0.013008   16.045409    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002831   -0.005531   17.999487    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995476    1.979774   18.018164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987044    3.971648    9.998358    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984853    6.026435    9.965769    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999881    6.007230   11.966057    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987911    3.981295   11.986011    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978606    3.963897   14.021441    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992229    6.031025   14.037840    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982777    6.028573   16.061635    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993581    3.994670   16.048161    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977387    4.015558   18.021185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994080    6.039725   18.023773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.975051    0.034292    9.982310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.999376    2.016603    9.985166    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988046    2.011008   11.996789    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.986563    0.042043   11.982631    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.991199    0.047186   14.045818    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982490    2.019610   14.041884    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000490    1.994778   16.033641    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984915    0.008936   16.044245    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.984559   -0.005593   17.999885    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981869    2.002341   18.095592    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.998298    3.977125    9.892455    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991216    6.007904    9.958916    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.986938    6.014275   11.969645    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990010    3.975982   11.985867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.009622    3.962834   14.011731    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983808    6.006810   14.050581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004635    6.026351   16.061247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983843    4.002048   16.046858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.009601    4.016348   18.019320    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982344    6.014748   17.998687    ( 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 10:01:55  -115.927302  -2.61
iter:   2 10:02:48  -129.678793  -1.83  -2.16
iter:   3 10:03:43  -115.774411  -2.35  -1.67
iter:   4 10:04:38  -114.769051  -2.91  -2.29
iter:   5 10:05:33  -114.720557  -3.71  -2.83
iter:   6 10:06:31  -114.732101c -4.18  -3.07
iter:   7 10:07:25  -114.708813c -4.84  -2.96
iter:   8 10:08:17  -114.705925c -4.68  -3.31
iter:   9 10:09:14  -114.705542c -5.25  -3.50
iter:  10 10:10:07  -114.704920c -5.79  -3.59
iter:  11 10:11:01  -114.704914c -5.80  -3.69
iter:  12 10:11:55  -114.704426c -5.74  -3.83
iter:  13 10:12:51  -114.704934c -6.29  -3.94
iter:  14 10:13:44  -114.704443c -6.61  -4.03c
iter:  15 10:14:37  -114.704401c -6.32  -4.11c
iter:  16 10:15:33  -114.704486c -6.72  -4.29c
iter:  17 10:16:28  -114.704362c -6.85  -4.33c
iter:  18 10:17:23  -114.704337c -7.04  -4.41c
iter:  19 10:18:19  -114.704193c -7.01  -4.53c
iter:  20 10:19:15  -114.704296c -7.62c -4.67c

Converged after 20 iterations.

Dipole moment: (-4.651516, -10.976415, 0.004069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -188.794621
Potential:      +20.211046
External:        +0.000000
XC:             +57.962181
Entropy (-ST):   -2.207971
Local:           -2.978916
--------------------------
Free energy:   -115.808281
Extrapolated:  -114.704296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47225    1.36192
  0   299     -0.44317    1.22951
  0   300     -0.41396    1.08740
  0   301     -0.38440    0.93989

  1   298     -0.42135    1.12393
  1   299     -0.40537    1.04463
  1   300     -0.39597    0.99768
  1   301     -0.37676    0.90195


Fermi level: -0.39643

No gap

Forces in eV/Ang:
  0 Pd   -0.01011   -0.00505   -0.00782
  1 Pd   -0.00750    0.00616   -0.02166
  2 Pd    0.00385    0.00906    0.02133
  3 Pd    0.01624   -0.00818   -0.00050
  4 Pd   -0.01257   -0.00405    0.01673
  5 Pd    0.01343    0.01402   -0.00601
  6 Pd   -0.01444    0.01553    0.04402
  7 Pd    0.00432   -0.01203   -0.01421
  8 Pd    0.00026   -0.00584    0.04316
  9 Pd    0.00149    0.00626    0.04724
 10 Pd    0.01003    0.00610    0.00078
 11 Pd   -0.00914   -0.00373   -0.01965
 12 Au   -0.00304   -0.02292   -0.06589
 13 Pd    0.00640    0.00777   -0.03557
 14 Pd   -0.00803    0.01298   -0.00482
 15 Au    0.01405   -0.00541   -0.01185
 16 Pd   -0.00510   -0.00829   -0.01116
 17 Au   -0.00162    0.00861    0.04501
 18 Pd    0.00960   -0.00260    0.03683
 19 Pd    0.00101   -0.00714    0.01905
 20 Pd    0.00388    0.01278   -0.00306
 21 Pd    0.00847   -0.02489   -0.03265
 22 Pd   -0.00029    0.00873   -0.02286
 23 Au   -0.01917   -0.00060   -0.05583
 24 Pd    0.01116   -0.00248   -0.00680
 25 Pd   -0.00901    0.00085   -0.00759
 26 Pd    0.01762    0.00947    0.03648
 27 Pd   -0.00282   -0.00718    0.01371
 28 Pd    0.00102   -0.00838    0.03483
 29 Au   -0.00060   -0.01090    0.10994
 30 Au   -0.00940    0.00627   -0.08563
 31 Pd    0.00611    0.00164   -0.00734
 32 Au    0.00406   -0.00981   -0.07564
 33 Pd   -0.01002    0.01656   -0.03147
 34 Pd    0.00735    0.00889    0.01426
 35 Au   -0.00835   -0.01589    0.03173
 36 Pd    0.00698   -0.00495   -0.01620
 37 Pd    0.00052    0.00612    0.01040
 38 Pd   -0.00796    0.00032    0.03886
 39 Pd   -0.00075    0.00857    0.01580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013713    0.038887    9.969429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975813    1.990737   10.003444    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995880    2.013774   12.000141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990698    0.024370   11.986406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997849    0.050802   14.037842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994215    1.993130   14.008853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984966    1.993112   16.044892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991140    0.014904   16.043646    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003344   -0.003353   18.001266    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995915    1.976011   18.022559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988288    3.962986    9.993891    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984770    6.025659    9.957613    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000756    6.007374   11.966398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992742    3.989023   11.980235    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978775    3.964490   14.025899    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992474    6.030861   14.037855    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982366    6.027455   16.060516    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994322    3.992958   16.050544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975894    4.013591   18.024958    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994098    6.042406   18.030011    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.972111    0.043045    9.977604    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.002469    2.017107    9.977019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991829    2.013482   11.989175    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.984849    0.041161   11.980505    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.992238    0.047241   14.047730    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982317    2.020024   14.047118    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.002438    1.997408   16.044301    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985882    0.011961   16.050499    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.984160   -0.003511   18.001736    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981660    1.999104   18.118146    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.996316    3.972174    9.867035    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991203    6.006611    9.951798    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.986514    6.010233   11.963249    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985128    3.976617   11.980958    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.009626    3.963817   14.013739    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983668    6.006631   14.050858    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005076    6.023826   16.059187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983497    3.999979   16.051329    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011030    4.014622   18.022231    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982345    6.015769   17.998599    ( 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 10:20:33  -115.149989  -2.77
iter:   2 10:21:27  -117.911977  -2.48  -2.38
iter:   3 10:22:19  -115.117404  -2.78  -2.00
iter:   4 10:23:12  -114.724559  -3.60  -2.45
iter:   5 10:24:05  -114.718412  -4.16  -3.13
iter:   6 10:25:00  -114.711331c -4.58  -3.16
iter:   7 10:25:53  -114.709878c -5.03  -3.47
iter:   8 10:26:47  -114.709642c -5.37  -3.59
iter:   9 10:27:42  -114.709518c -5.64  -3.65
iter:  10 10:28:35  -114.709327c -5.87  -3.54
iter:  11 10:29:29  -114.709143c -5.95  -3.85
iter:  12 10:30:22  -114.708962c -6.37  -4.08c
iter:  13 10:31:16  -114.708994c -6.53  -4.07c
iter:  14 10:32:10  -114.708916c -6.75  -4.28c
iter:  15 10:33:04  -114.709061c -6.60  -4.35c
iter:  16 10:33:57  -114.708802c -7.17  -4.43c
iter:  17 10:34:50  -114.708888c -7.33  -4.39c
iter:  18 10:35:43  -114.708876c -7.55c -4.78c

Converged after 18 iterations.

Dipole moment: (-4.667644, -11.801170, 0.004787) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -191.962536
Potential:      +22.870642
External:        +0.000000
XC:             +58.477361
Entropy (-ST):   -2.207972
Local:           -2.990358
--------------------------
Free energy:   -115.812862
Extrapolated:  -114.708876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47498    1.36309
  0   299     -0.44472    1.22525
  0   300     -0.41697    1.09016
  0   301     -0.38607    0.93598

  1   298     -0.42478    1.12875
  1   299     -0.40731    1.04208
  1   300     -0.39623    0.98671
  1   301     -0.37975    0.90460


Fermi level: -0.39889

No gap

Forces in eV/Ang:
  0 Pd   -0.01962   -0.03963    0.02915
  1 Pd   -0.00299    0.00681    0.01745
  2 Pd    0.04459    0.02255    0.03111
  3 Pd    0.01655    0.05559   -0.02429
  4 Pd   -0.02080    0.00692    0.01477
  5 Pd    0.02066    0.02637   -0.06201
  6 Pd   -0.02226    0.01666    0.00854
  7 Pd    0.01376   -0.03236    0.00552
  8 Pd    0.00289   -0.02822    0.04936
  9 Pd    0.00055    0.02035    0.05262
 10 Pd    0.00705    0.04497    0.02140
 11 Pd   -0.01618    0.00398   -0.00929
 12 Au   -0.02718   -0.03084   -0.11249
 13 Pd   -0.01637   -0.06654   -0.02610
 14 Pd   -0.00958   -0.00607   -0.03643
 15 Au    0.01978   -0.01084   -0.00337
 16 Pd    0.00636   -0.00228    0.01363
 17 Au   -0.01064    0.02945    0.06350
 18 Pd    0.01520    0.01063    0.03592
 19 Pd    0.00203   -0.01680   -0.01444
 20 Pd    0.00997   -0.02041    0.00788
 21 Pd   -0.00031   -0.03072   -0.01982
 22 Pd   -0.04309    0.01414    0.00989
 23 Au   -0.01004   -0.00258   -0.06682
 24 Pd    0.01489    0.01616   -0.01420
 25 Pd   -0.01411    0.00152   -0.03192
 26 Pd    0.02741   -0.00940   -0.00228
 27 Pd   -0.01241   -0.01301   -0.00309
 28 Pd   -0.00130   -0.03197    0.03279
 29 Au   -0.00012    0.00441    0.06537
 30 Au   -0.00133    0.02303   -0.02967
 31 Pd    0.01238    0.00411    0.01305
 32 Au    0.02341    0.00854   -0.09023
 33 Pd    0.01331    0.01448   -0.03132
 34 Pd    0.00791   -0.01673   -0.00051
 35 Au   -0.01091   -0.01163    0.02475
 36 Pd   -0.00307    0.01506    0.01277
 37 Pd    0.00551    0.00061    0.01779
 38 Pd   -0.01185    0.01486    0.04609
 39 Pd   -0.00183    0.00597    0.01922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013267    0.038603    9.967949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974309    1.991115   10.001915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998975    2.015613   12.003638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992411    0.027007   11.984881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995237    0.051893   14.039671    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996382    1.995902   14.005284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981623    1.995178   16.051177    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992166    0.012548   16.043854    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004021   -0.005124   18.006833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996190    1.975899   18.029942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989484    3.962765    9.993443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983206    6.025807    9.952129    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997740    6.005022   11.956374    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993748    3.985691   11.975164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978309    3.964054   14.024518    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994417    6.029387   14.037766    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983385    6.026682   16.061748    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993554    3.995331   16.057588    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976448    4.013713   18.030297    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994317    6.042275   18.031466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.971394    0.045438    9.975692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.004008    2.014745    9.970660    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988981    2.016492   11.986521    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983424    0.039471   11.973891    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.994546    0.048872   14.047191    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980867    2.020178   14.046832    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006342    1.997636   16.049392    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985087    0.012738   16.053465    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.983693   -0.005701   18.005680    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981543    1.998099   18.135402    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.995314    3.971776    9.851469    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992397    6.006335    9.949482    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.989273    6.009081   11.951854    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983876    3.978570   11.975496    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.010020    3.962468   14.014354    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982628    6.006155   14.051762    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004402    6.024164   16.059966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983935    3.998215   16.056118    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010778    4.015287   18.028179    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982155    6.016765   18.000515    ( 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 10:37:00  -115.074635  -2.94
iter:   2 10:37:54  -116.457899  -2.64  -2.39
iter:   3 10:38:51  -115.366637  -2.85  -2.14
iter:   4 10:39:45  -114.733139  -3.65  -2.29
iter:   5 10:40:43  -114.718753  -4.39  -3.14
iter:   6 10:41:38  -114.716342c -4.86  -3.30
iter:   7 10:42:35  -114.714727c -5.00  -3.55
iter:   8 10:43:31  -114.714549c -5.72  -3.72
iter:   9 10:44:26  -114.715002c -5.95  -3.81
iter:  10 10:45:25  -114.714547c -6.10  -3.91
iter:  11 10:46:21  -114.714583c -6.16  -3.70
iter:  12 10:47:19  -114.714604c -6.74  -4.18c
iter:  13 10:48:15  -114.714505c -6.58  -4.26c
iter:  14 10:49:10  -114.714530c -7.03  -4.45c
iter:  15 10:50:05  -114.714422c -7.11  -4.51c
iter:  16 10:51:05  -114.714498c -7.57c -4.60c

Converged after 16 iterations.

Dipole moment: (-4.668933, -11.810491, 0.003928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.165364
Potential:      +24.698034
External:        +0.000000
XC:             +58.864239
Entropy (-ST):   -2.208410
Local:           -3.007201
--------------------------
Free energy:   -115.818703
Extrapolated:  -114.714498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47724    1.36164
  0   299     -0.44721    1.22470
  0   300     -0.41985    1.09156
  0   301     -0.38946    0.93995

  1   298     -0.42812    1.13238
  1   299     -0.41065    1.04582
  1   300     -0.39684    0.97679
  1   301     -0.38269    0.90628


Fermi level: -0.40148

No gap

Forces in eV/Ang:
  0 Pd   -0.01134   -0.02530    0.02316
  1 Pd   -0.00301    0.00307    0.00304
  2 Pd   -0.00136   -0.00112    0.00169
  3 Pd   -0.00009    0.01044   -0.00903
  4 Pd   -0.00190   -0.00653   -0.00239
  5 Pd    0.00705    0.01362    0.00239
  6 Pd    0.00416    0.00004   -0.00699
  7 Pd    0.00312    0.00928    0.01009
  8 Pd    0.00182   -0.02129    0.03294
  9 Pd    0.00215    0.01203    0.02602
 10 Pd   -0.00035    0.02624   -0.00207
 11 Pd   -0.00755    0.00555   -0.00551
 12 Au    0.01697   -0.00688   -0.02590
 13 Pd   -0.00603   -0.01059   -0.00830
 14 Pd   -0.00439    0.00892   -0.02101
 15 Au    0.00602   -0.00555   -0.04976
 16 Pd   -0.00781    0.00326    0.00966
 17 Au   -0.00155   -0.01211    0.02381
 18 Pd    0.00555    0.01263    0.03926
 19 Pd    0.00138   -0.01091    0.00283
 20 Pd    0.00530   -0.01940   -0.00829
 21 Pd   -0.00223   -0.01273    0.00243
 22 Pd    0.00006    0.00729   -0.00099
 23 Au    0.00345    0.02881   -0.02289
 24 Pd    0.00248    0.00271   -0.02183
 25 Pd   -0.00395    0.00246   -0.04143
 26 Pd   -0.00362   -0.00613   -0.00176
 27 Pd   -0.00213   -0.00734    0.00661
 28 Pd   -0.00042   -0.02271    0.02975
 29 Au   -0.00098    0.00236    0.02737
 30 Au    0.00490    0.01380   -0.00182
 31 Pd    0.00362   -0.00046   -0.02394
 32 Au   -0.01588   -0.00192   -0.03033
 33 Pd    0.00474   -0.01520   -0.01714
 34 Pd    0.00525    0.00435   -0.00112
 35 Au   -0.00442   -0.01229    0.00753
 36 Pd    0.00926    0.00631    0.01498
 37 Pd    0.00208    0.00669    0.01488
 38 Pd   -0.00475    0.01310    0.03984
 39 Pd   -0.00008    0.00146    0.02077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012098    0.036255    9.969087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972903    1.991556   10.000593    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999469    2.015848   12.005264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992888    0.028391   11.983424    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993656    0.051277   14.039780    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998178    1.999050   14.005338    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980521    1.996095   16.054424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992863    0.013327   16.045409    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004688   -0.008415   18.013760    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996679    1.976720   18.037112    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989989    3.964588    9.991815    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981656    6.026596    9.947509    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998629    6.003822   11.950196    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994388    3.984126   11.971479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977924    3.965354   14.021859    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995891    6.027719   14.030660    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983059    6.026635   16.063580    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993140    3.994381   16.063449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977000    4.015218   18.038476    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994601    6.041277   18.033410    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.971203    0.045122    9.972661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.004797    2.012526    9.966967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988392    2.019382   11.984126    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983449    0.041878   11.968881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996204    0.049684   14.044040    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.979791    2.020447   14.041907    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.007735    1.997250   16.052947    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984647    0.012997   16.056725    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.983319   -0.009362   18.011582    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981322    1.997613   18.149127    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.995388    3.972582    9.841204    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993277    6.005912    9.943896    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.988449    6.007627   11.943027    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983021    3.977461   11.970303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.010542    3.962829   14.014506    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.981695    6.004876   14.051624    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005067    6.024751   16.062314    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984372    3.997506   16.061397    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010435    4.017097   18.036514    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982071    6.017435   18.004286    ( 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 10:52:24  -115.402637  -2.95
iter:   2 10:53:15  -124.669423  -2.04  -2.25
iter:   3 10:54:09  -115.350035  -2.51  -1.76
iter:   4 10:55:04  -114.774778  -3.17  -2.40
iter:   5 10:55:58  -114.722030  -3.89  -2.88
iter:   6 10:56:52  -114.727363c -4.70  -3.24
iter:   7 10:57:44  -114.720568c -5.23  -3.24
iter:   8 10:58:36  -114.716685c -5.00  -3.47
iter:   9 10:59:30  -114.716501c -5.73  -3.73
iter:  10 11:00:23  -114.716450c -6.15  -3.84
iter:  11 11:01:19  -114.716683c -5.86  -3.95
iter:  12 11:02:11  -114.716748c -6.50  -4.17c
iter:  13 11:03:06  -114.716391c -6.24  -4.17c
iter:  14 11:04:00  -114.716599c -6.65  -3.86
iter:  15 11:04:52  -114.716470c -6.85  -4.32c
iter:  16 11:05:46  -114.716405c -7.32  -4.53c
iter:  17 11:06:39  -114.716368c -7.54c -4.69c

Converged after 17 iterations.

Dipole moment: (-4.668298, -11.604625, 0.003848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.089569
Potential:      +26.270052
External:        +0.000000
XC:             +59.220495
Entropy (-ST):   -2.209646
Local:           -3.012522
--------------------------
Free energy:   -115.821191
Extrapolated:  -114.716368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47899    1.36267
  0   299     -0.44943    1.22808
  0   300     -0.42177    1.09359
  0   301     -0.39148    0.94251

  1   298     -0.43037    1.13603
  1   299     -0.41392    1.05455
  1   300     -0.39656    0.96782
  1   301     -0.38456    0.90809


Fermi level: -0.40299

No gap

Forces in eV/Ang:
  0 Pd   -0.00042   -0.00761    0.00869
  1 Pd   -0.00192   -0.00192   -0.00023
  2 Pd    0.00158    0.00147   -0.01698
  3 Pd    0.00107    0.01060   -0.00690
  4 Pd    0.00997   -0.00480   -0.00036
  5 Pd   -0.00384   -0.00434    0.01041
  6 Pd   -0.00111   -0.00774   -0.00494
  7 Pd   -0.00100    0.00209   -0.00127
  8 Pd    0.00055   -0.00235    0.00659
  9 Pd    0.00089    0.00034    0.00471
 10 Pd   -0.00407    0.00528   -0.00923
 11 Pd   -0.00073    0.00393   -0.00722
 12 Au   -0.00146    0.00188    0.00973
 13 Pd   -0.00339   -0.00306   -0.00794
 14 Pd   -0.00278    0.00407    0.00169
 15 Au    0.00239    0.00216    0.00512
 16 Pd    0.00351    0.00101   -0.00443
 17 Au    0.00115    0.00042   -0.00851
 18 Pd   -0.00062    0.00474    0.01783
 19 Pd   -0.00028   -0.00587   -0.00044
 20 Pd    0.00034   -0.01029   -0.00828
 21 Pd   -0.00197    0.00462    0.00165
 22 Pd   -0.00016   -0.00303   -0.01206
 23 Au   -0.00476   -0.00435    0.00103
 24 Pd   -0.00629   -0.00418   -0.00823
 25 Pd    0.00298    0.00861   -0.00126
 26 Pd    0.00092   -0.00447    0.00250
 27 Pd    0.00220    0.00429    0.00160
 28 Pd    0.00043   -0.00308    0.01398
 29 Au    0.00045   -0.00090   -0.01189
 30 Au    0.00420    0.00249    0.01370
 31 Pd    0.00038    0.00174   -0.01813
 32 Au    0.00219    0.00203   -0.00340
 33 Pd    0.00450   -0.00136   -0.00935
 34 Pd    0.00461    0.00782    0.00282
 35 Au   -0.00270   -0.00360   -0.00739
 36 Pd   -0.00339   -0.00032   -0.00253
 37 Pd    0.00108   -0.00207    0.00355
 38 Pd    0.00065    0.00363    0.01527
 39 Pd    0.00183   -0.00179    0.01329

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.654    20.654   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    114.439   114.439   1.3% ||
Hamiltonian:                                15.326     0.086   0.0% |
 Atomic:                                     3.023     1.890   0.0% |
  XC Correction:                             1.133     1.133   0.0% |
 Calculate atomic Hamiltonians:              7.934     7.934   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 4.213     4.213   0.0% |
LCAO initialization:                        76.471     0.409   0.0% |
 LCAO eigensolver:                           6.706     0.001   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.286     0.286   0.0% |
  Potential matrix:                          6.285     6.285   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              67.701    67.701   0.8% |
 Set positions (LCAO WFS):                   1.655     0.346   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.895     0.895   0.0% |
  ST tci:                                    0.320     0.320   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.547     0.547   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                8251.310   248.909   2.9% ||
 Davidson:                                7097.826  1522.789  17.9% |------|
  Apply H:                                 569.850   558.612   6.6% |--|
   HMM T:                                   11.238    11.238   0.1% |
  Subspace diag:                          1183.606     0.042   0.0% |
   calc_h_matrix:                          814.223   224.544   2.6% ||
    Apply H:                               589.678   577.329   6.8% |--|
     HMM T:                                 12.350    12.350   0.1% |
   diagonalize:                             19.987    19.987   0.2% |
   rotate_psi:                             349.354   349.354   4.1% |-|
  calc. matrices:                         2560.497  1424.044  16.7% |------|
   Apply H:                               1136.453  1113.687  13.1% |----|
    HMM T:                                  22.766    22.766   0.3% |
  diagonalize:                             551.666   551.666   6.5% |--|
  rotate_psi:                              709.418   709.418   8.3% |--|
 Density:                                  532.912     0.008   0.0% |
  Atomic density matrices:                   1.739     1.739   0.0% |
  Mix:                                     202.957   202.957   2.4% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          328.061   328.055   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              341.624     1.691   0.0% |
  Atomic:                                   73.836    50.362   0.6% |
   XC Correction:                           23.474    23.474   0.3% |
  Calculate atomic Hamiltonians:           175.512   175.512   2.1% ||
  Communicate:                               0.023     0.023   0.0% |
  Poisson:                                   1.388     1.388   0.0% |
  XC 3D grid:                               89.174    89.174   1.0% |
 Orthonormalize:                            30.040     0.004   0.0% |
  calc_s_matrix:                             5.240     5.240   0.1% |
  inverse-cholesky:                          0.434     0.434   0.0% |
  projections:                              16.057    16.057   0.2% |
  rotate_psi_s:                              8.305     8.305   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.909    43.909   0.5% |
-------------------------------------------------------------------
Total:                                              8522.699 100.0%

Memory usage: 1007.41 MiB
Date: Mon Mar 27 11:06:56 2023
