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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 11:22:53 2023
Arch:   x86_64
Pid:    1641
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: 182.41 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:24  -151.917032
iter:   2 11:26:20  -142.842147  -1.30  -1.21
iter:   3 11:27:15  -141.103049  -1.58  -1.27
iter:   4 11:28:11  -189.649791  -0.79  -1.28
iter:   5 11:29:07  -142.925862  -0.73  -1.20
iter:   6 11:30:03  -126.686138  -1.51  -1.61
iter:   7 11:30:58  -121.057803  -1.61  -1.79
iter:   8 11:31:52  -121.027837  -2.37  -1.80
iter:   9 11:32:48  -118.861451  -2.27  -1.85
iter:  10 11:33:42  -117.801250  -2.33  -1.96
iter:  11 11:34:39  -117.674970  -2.92  -2.06
iter:  12 11:35:36  -117.521353c -2.79  -2.11
iter:  13 11:36:32  -117.534346c -3.08  -2.22
iter:  14 11:37:29  -117.921301  -3.04  -2.29
iter:  15 11:38:25  -117.330142  -2.96  -2.22
iter:  16 11:39:21  -117.294984  -3.57  -2.55
iter:  17 11:40:18  -117.284702c -3.96  -2.76
iter:  18 11:41:14  -117.265138c -3.89  -2.78
iter:  19 11:42:12  -117.267948c -4.37  -3.07
iter:  20 11:43:09  -117.264420c -4.45  -3.08
iter:  21 11:44:07  -117.263109c -5.14  -3.26
iter:  22 11:45:00  -117.262480c -5.30  -3.37
iter:  23 11:46:00  -117.261859c -5.04  -3.50
iter:  24 11:46:58  -117.261916c -5.96  -3.70
iter:  25 11:47:58  -117.261662c -5.92  -3.72
iter:  26 11:48:56  -117.261464c -5.91  -3.82
iter:  27 11:49:54  -117.261802c -6.47  -3.99
iter:  28 11:50:51  -117.261450c -6.44  -3.86
iter:  29 11:51:48  -117.261444c -6.73  -4.10c
iter:  30 11:52:44  -117.261493c -6.82  -4.20c
iter:  31 11:53:41  -117.261462c -7.06  -4.31c
iter:  32 11:54:38  -117.261517c -6.99  -4.33c
iter:  33 11:55:36  -117.261534c -7.01  -4.49c
iter:  34 11:56:34  -117.261548c -7.32  -4.33c
iter:  35 11:57:30  -117.261541c -7.31  -4.51c
iter:  36 11:58:26  -117.261543c -7.92c -4.89c

Converged after 36 iterations.

Dipole moment: (-2.596637, 0.078255, 0.192863) |e|*Ang

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

Kinetic:       -186.281069
Potential:      +14.160542
External:        +0.000000
XC:             +59.068052
Entropy (-ST):   -2.233564
Local:           -3.092285
--------------------------
Free energy:   -118.378325
Extrapolated:  -117.261543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28383    1.42686
  0   307     -0.24586    1.26009
  0   308     -0.20798    1.07662
  0   309     -0.18039    0.93891

  1   306     -0.25807    1.31601
  1   307     -0.22887    1.17929
  1   308     -0.18337    0.95375
  1   309     -0.16946    0.88471


Fermi level: -0.19262

No gap

Forces in eV/Ang:
  0 Pd   -0.00596   -0.14717    0.10496
  1 Pd    0.22557   -0.06888    0.05240
  2 Au    0.15868   -0.38529    0.03279
  3 Pd    0.00934   -0.00320   -0.05837
  4 Pd    0.00680   -0.12954   -0.14590
  5 Pd    0.27056    0.02634   -0.00693
  6 Au   -0.02722   -0.02530    0.12045
  7 Pd   -0.04924    0.12535    0.02541
  8 Pd    0.02102   -0.01472    0.03298
  9 Pd    0.04395    0.12011    0.24633
 10 Au    0.18242    0.19012   -0.65082
 11 Pd   -0.05035    0.06983    0.05912
 12 Pd    0.10675    0.27739   -0.01078
 13 Pd    0.16134    0.00460   -0.00089
 14 Pd    0.15107    0.13553    0.04685
 15 Pd   -0.14279   -0.03333   -0.14962
 16 Au   -0.02826    0.02745    0.09696
 17 Pd    0.11255   -0.12032    0.02459
 18 Pd    0.03381    0.01163    0.31202
 19 Pd   -0.09352   -0.11227    0.37146
 20 Pd    0.00935   -0.00126   -1.14145
 21 Pd    0.00537    0.14005    0.10730
 22 Pd   -0.21982   -0.20687   -0.08435
 23 Pd   -0.10984   -0.12279   -0.08375
 24 Pd   -0.00382   -0.00499   -0.08100
 25 Pd   -0.00594    0.28072   -0.04806
 26 Pd   -0.26710   -0.12256    0.14427
 27 Pd    0.02816    0.10831   -0.05418
 28 Pd    0.04110    0.11771   -0.05029
 29 Au    0.00316    0.18287    0.47776
 30 Pd   -0.04172    0.10643   -0.06298
 31 Pd   -0.13537   -0.14213   -0.03173
 32 Pd    0.05568    0.20508   -0.07652
 33 Au   -0.16245    0.18051   -0.14551
 34 Au   -0.22194    0.00453    0.05314
 35 Pd   -0.14723   -0.25199    0.14468
 36 Pd    0.13153    0.11240    0.00973
 37 Au    0.02674   -0.17964   -0.05619
 38 Pd   -0.11925   -0.13080    0.19517
 39 Pd   -0.04227   -0.13425    0.20806
 40 Pd    0.10062   -0.09063    0.06940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987613   -0.014717   10.010496    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.016214    1.998559   10.005240    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004077    1.966918   12.008726    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994591   -0.000320   11.999610    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988889   -0.012954   13.996305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020712    2.008081   14.010202    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985487    2.002917   16.028387    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988733    0.012535   16.018884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990311   -0.001472   18.025088    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998051    2.017459   18.046423    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.006451    4.029907    9.934918    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988621    6.023325   10.005912    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998885    6.044081   12.004369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009790    4.011355   12.005358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003317    4.024448   14.015580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979377    6.013010   13.995933    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985383    6.019087   16.026038    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004911    3.998863   16.018801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991590    4.012058   18.052992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984304    6.005116   18.058936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994591    4.010768   19.913092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999641    0.014005   10.010730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960780    1.984761    9.991565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988120    1.993168   11.997073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982380   -0.000499   11.997347    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998510    0.028072   14.006089    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956051    1.993191   14.025321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001920    2.016278   16.010924    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986872    0.011771   16.011313    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999420    0.018287   18.069566    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978589    2.016090   18.015491    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985567    3.996682    9.996827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.988330    6.036850    9.992348    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982859    6.034393   11.990896    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960568    4.011347   12.010761    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984381    3.985696   14.025363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995915    6.027582   14.011868    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.001778    5.998378   16.010723    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970836    3.997815   16.035859    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994877    3.997470   18.042595    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992824    6.007279   18.028730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:59:51  -122.303553  -1.60
iter:   2 12:00:48  -151.609847  -1.24  -1.88
iter:   3 12:01:46  -122.686591  -1.67  -1.48
iter:   4 12:02:44  -118.618922  -2.24  -1.93
iter:   5 12:03:41  -117.900019  -2.79  -2.29
iter:   6 12:04:36  -117.781599  -3.69  -2.45
iter:   7 12:05:33  -117.638098c -2.89  -2.54
iter:   8 12:06:31  -117.534827c -3.90  -2.61
iter:   9 12:07:28  -117.512725c -3.57  -2.79
iter:  10 12:08:25  -117.504107c -4.15  -2.94
iter:  11 12:09:24  -117.497731c -4.49  -3.07
iter:  12 12:10:21  -117.495176c -4.84  -3.11
iter:  13 12:11:19  -117.503882c -4.88  -3.22
iter:  14 12:12:17  -117.494528c -4.88  -3.14
iter:  15 12:13:14  -117.495105c -5.24  -3.43
iter:  16 12:14:12  -117.495019c -5.21  -3.53
iter:  17 12:15:10  -117.494487c -5.64  -3.64
iter:  18 12:16:07  -117.494021c -5.58  -3.81
iter:  19 12:17:04  -117.494015c -5.92  -3.88
iter:  20 12:17:59  -117.493701c -6.00  -3.82
iter:  21 12:18:56  -117.493552c -6.56  -3.99
iter:  22 12:19:54  -117.493537c -6.51  -4.10c
iter:  23 12:20:53  -117.493509c -6.90  -4.17c
iter:  24 12:21:51  -117.493580c -6.95  -4.20c
iter:  25 12:22:49  -117.493738c -6.53  -4.28c
iter:  26 12:23:48  -117.493670c -6.96  -4.39c
iter:  27 12:24:51  -117.493708c -7.06  -4.43c
iter:  28 12:25:50  -117.493651c -7.44c -4.68c

Converged after 28 iterations.

Dipole moment: (-3.675375, -2.428416, 0.186287) |e|*Ang

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

Kinetic:       -192.018747
Potential:      +18.946263
External:        +0.000000
XC:             +59.794189
Entropy (-ST):   -2.233094
Local:           -3.098809
--------------------------
Free energy:   -118.610198
Extrapolated:  -117.493651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27994    1.38705
  0   307     -0.25166    1.26079
  0   308     -0.21260    1.07154
  0   309     -0.18380    0.92776

  1   306     -0.25411    1.27214
  1   307     -0.23769    1.19457
  1   308     -0.19330    0.97512
  1   309     -0.17644    0.89125


Fermi level: -0.19827

No gap

Forces in eV/Ang:
  0 Pd    0.00636   -0.06224   -0.03980
  1 Pd    0.06558   -0.01999   -0.01052
  2 Au   -0.05249    0.19208   -0.06744
  3 Pd    0.05689    0.00037   -0.00099
  4 Pd    0.03198    0.00977    0.05150
  5 Pd   -0.01717   -0.01220    0.01712
  6 Au    0.04976    0.04741   -0.01545
  7 Pd    0.08039   -0.00599    0.10940
  8 Pd    0.01784   -0.00203    0.06544
  9 Pd    0.01082   -0.11222    0.03156
 10 Au    0.01265   -0.00180   -0.16893
 11 Pd   -0.01930    0.04855   -0.03100
 12 Pd   -0.03043   -0.08803   -0.09393
 13 Pd   -0.06849   -0.03654   -0.07815
 14 Pd   -0.00774   -0.05817   -0.05515
 15 Pd    0.02398    0.01946    0.01604
 16 Au    0.04798   -0.04196    0.10811
 17 Pd   -0.03489   -0.01594    0.10454
 18 Pd   -0.13534   -0.00155    0.05015
 19 Pd    0.00784    0.13914    0.03015
 20 Pd    0.02152   -0.01303   -0.47674
 21 Pd   -0.00655    0.06903   -0.03357
 22 Pd   -0.03249   -0.03465   -0.00114
 23 Pd    0.00390   -0.02635   -0.03741
 24 Pd   -0.05092    0.00068   -0.00467
 25 Pd   -0.03280   -0.02717    0.02567
 26 Pd    0.02977    0.01764   -0.02622
 27 Pd   -0.02910   -0.06690    0.14960
 28 Pd   -0.08472   -0.01922    0.07441
 29 Au   -0.00381    0.02129    0.17806
 30 Pd   -0.02819    0.04106    0.03142
 31 Pd   -0.05230   -0.05498   -0.03819
 32 Pd    0.02499    0.05605   -0.01761
 33 Au    0.03172    0.01867    0.03287
 34 Au    0.12471   -0.04117   -0.07783
 35 Pd   -0.01086    0.01971   -0.03132
 36 Pd   -0.04180   -0.00290   -0.02471
 37 Au   -0.04535    0.11536    0.07892
 38 Pd    0.02619   -0.01579    0.08780
 39 Pd    0.11768   -0.04072    0.05355
 40 Pd    0.00045   -0.01454    0.04189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988241   -0.024864   10.007878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028277    1.994879   10.005028    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001019    1.981911   12.001469    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001431   -0.000339   11.998359    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992765   -0.014330   13.999497    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023963    2.007165   14.012072    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990782    2.007976   16.028921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997185    0.014271   16.032184    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992808   -0.001996   18.033390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000172    2.006659   18.054907    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.011479    4.033394    9.902488    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985383    6.030366   10.003433    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997399    6.039171   11.993165    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004911    4.007168   11.996193    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005349    4.020274   14.010035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979407    6.014639   13.994901    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990449    6.014709   16.040578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003016    3.994658   16.031516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976405    4.012103   18.064929    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983404    6.019220   18.069688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997292    4.009219   19.835091    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998979    0.024809   10.008887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.952701    1.976683    9.989792    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986441    1.987696   11.991065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.976345   -0.000516   11.995226    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994555    0.030350   14.008159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954342    1.992873   14.025057    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999061    2.010553   16.027382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977753    0.011809   16.019045    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999035    0.024335   18.099698    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974479    2.022966   18.017944    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.976812    3.987482    9.991740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992338    6.047399    9.988799    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983413    6.040089   11.991914    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.970850    4.006616   12.002684    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980247    3.983104   14.024510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993579    6.029428   14.009165    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.996989    6.008389   16.018869    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971583    3.993423   16.049932    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007830    3.990093   18.052910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994833    6.003815   18.034983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:27:16  -120.511135  -2.10
iter:   2 12:28:12  -146.189709  -1.43  -1.97
iter:   3 12:29:11  -120.881977  -1.94  -1.52
iter:   4 12:30:08  -118.099728  -2.48  -2.04
iter:   5 12:31:05  -117.641524  -3.11  -2.46
iter:   6 12:32:04  -117.644379  -4.10  -2.81
iter:   7 12:33:01  -117.568539c -3.57  -2.79
iter:   8 12:34:00  -117.560765c -4.55  -3.04
iter:   9 12:34:57  -117.555918c -4.36  -3.12
iter:  10 12:35:54  -117.552957c -4.85  -3.28
iter:  11 12:36:50  -117.551956c -5.23  -3.37
iter:  12 12:37:47  -117.559200c -5.22  -3.47
iter:  13 12:38:45  -117.551318c -5.42  -3.18
iter:  14 12:39:41  -117.551959c -5.26  -3.61
iter:  15 12:40:40  -117.551930c -5.81  -3.73
iter:  16 12:41:38  -117.551586c -6.10  -3.82
iter:  17 12:42:37  -117.551312c -6.23  -3.98
iter:  18 12:43:35  -117.551121c -6.20  -4.10c
iter:  19 12:44:33  -117.551067c -6.86  -4.40c
iter:  20 12:45:32  -117.551120c -7.06  -4.41c
iter:  21 12:46:30  -117.551103c -7.30  -4.45c
iter:  22 12:47:28  -117.551144c -7.36  -4.60c
iter:  23 12:48:26  -117.551170c -7.63c -4.74c

Converged after 23 iterations.

Dipole moment: (-3.916719, -2.812767, 0.176269) |e|*Ang

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

Kinetic:       -193.919404
Potential:      +20.434959
External:        +0.000000
XC:             +60.147502
Entropy (-ST):   -2.228414
Local:           -3.100020
--------------------------
Free energy:   -118.665377
Extrapolated:  -117.551170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28029    1.36523
  0   307     -0.25525    1.25214
  0   308     -0.21836    1.07313
  0   309     -0.18951    0.92910

  1   306     -0.25503    1.25109
  1   307     -0.24189    1.18861
  1   308     -0.20023    0.98261
  1   309     -0.18299    0.89677


Fermi level: -0.20371

No gap

Forces in eV/Ang:
  0 Pd    0.01638    0.02015   -0.00495
  1 Pd   -0.02078   -0.02355   -0.03349
  2 Au   -0.00988    0.02364   -0.08291
  3 Pd   -0.05500    0.02845    0.01450
  4 Pd    0.01036    0.01478    0.02476
  5 Pd   -0.03217   -0.01397    0.00943
  6 Au    0.00148   -0.02675    0.00777
  7 Pd    0.01921   -0.00843    0.07328
  8 Pd   -0.02528    0.03017    0.02988
  9 Pd   -0.02786   -0.16962   -0.05938
 10 Au   -0.00679   -0.02680   -0.10949
 11 Pd    0.02464    0.02939   -0.02901
 12 Pd   -0.01576   -0.06180   -0.02448
 13 Pd   -0.03027    0.01341   -0.06139
 14 Pd   -0.01520    0.01001    0.01569
 15 Pd   -0.00212   -0.01018    0.03859
 16 Au    0.00531   -0.01051   -0.00986
 17 Pd    0.01047    0.02867    0.08608
 18 Pd   -0.16103   -0.01884   -0.04494
 19 Pd    0.03415    0.18060   -0.06938
 20 Pd    0.01840   -0.01012   -0.05334
 21 Pd   -0.00870   -0.00569   -0.06624
 22 Pd    0.01902   -0.00241   -0.02001
 23 Pd    0.03033    0.04279    0.04249
 24 Pd    0.03447    0.02375    0.03062
 25 Pd   -0.00962   -0.01942    0.03978
 26 Pd    0.01987    0.01311    0.00343
 27 Pd   -0.00796   -0.03171    0.06086
 28 Pd   -0.00752   -0.01623    0.07238
 29 Au    0.04089   -0.02350    0.13624
 30 Pd    0.01727   -0.03016    0.04774
 31 Pd   -0.00415    0.01137    0.00238
 32 Pd   -0.02036    0.00257   -0.00963
 33 Au    0.04329   -0.09363   -0.01972
 34 Au    0.01064    0.02251   -0.09186
 35 Pd    0.02444    0.03661    0.00010
 36 Pd   -0.00605   -0.03658    0.03302
 37 Au   -0.01162    0.01447    0.07574
 38 Pd   -0.01556    0.04021   -0.02443
 39 Pd    0.15460    0.02229   -0.06757
 40 Pd   -0.03431    0.03243    0.03636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990615   -0.027320   10.007175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032077    1.989724   10.000943    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999974    1.987251   11.987945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996740    0.003429   11.999301    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995671   -0.014039   14.002695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023324    2.005190   14.013975    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992730    2.006078   16.031246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002495    0.014927   16.047221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990559    0.001707   18.040810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997643    1.980995   18.052385    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.014109    4.032837    9.869768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987004    6.037578    9.999153    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995693    6.031556   11.985572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000478    4.007424   11.984524    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005443    4.021260   14.010466    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977848    6.013592   13.998323    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992814    6.011900   16.045612    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004714    3.995822   16.048036    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949459    4.009706   18.066230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986788    6.047668   18.067810    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000855    4.007271   19.788284    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997616    0.029381   10.000303    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950220    1.971454    9.985688    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988874    1.990249   11.993727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978645    0.002608   11.997790    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991725    0.031141   14.013825    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.953949    1.993402   14.026715    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997173    2.005132   16.041233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973682    0.010715   16.031182    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.004386    0.025120   18.133570    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974862    2.022483   18.024683    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971739    3.984255    9.989854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991628    6.053565    9.985485    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987946    6.031344   11.988351    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.974148    4.007883   11.987838    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980630    3.984751   14.025506    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993075    6.026245   14.012648    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.993871    6.012478   16.031558    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968710    3.995965   16.053728    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033000    3.989083   18.049637    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991910    6.006028   18.042826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:51:45  -120.172453  -2.20
iter:   2 12:52:49  -146.684859  -1.48  -2.00
iter:   3 12:53:47  -120.718893  -2.03  -1.51
iter:   4 12:54:46  -117.895995  -2.52  -2.08
iter:   5 12:55:47  -117.625999  -3.19  -2.53
iter:   6 12:56:46  -117.668797c -4.06  -2.87
iter:   7 12:57:44  -117.601353c -4.16  -2.75
iter:   8 12:58:41  -117.586501c -4.31  -3.03
iter:   9 12:59:41  -117.584665c -4.80  -3.24
iter:  10 13:00:41  -117.582318c -5.04  -3.34
iter:  11 13:01:38  -117.582342c -5.50  -3.51
iter:  12 13:02:39  -117.581765c -5.46  -3.56
iter:  13 13:03:40  -117.581938c -5.45  -3.73
iter:  14 13:04:39  -117.581608c -6.05  -3.88
iter:  15 13:05:37  -117.581338c -6.11  -3.96
iter:  16 13:06:36  -117.581327c -6.29  -4.22c
iter:  17 13:07:35  -117.581285c -6.86  -4.39c
iter:  18 13:08:34  -117.581379c -7.01  -4.33c
iter:  19 13:09:33  -117.581401c -7.40c -4.51c

Converged after 19 iterations.

Dipole moment: (-3.756123, -3.463277, 0.165458) |e|*Ang

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

Kinetic:       -196.348504
Potential:      +22.387073
External:        +0.000000
XC:             +60.590766
Entropy (-ST):   -2.223519
Local:           -3.098976
--------------------------
Free energy:   -118.693161
Extrapolated:  -117.581401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28520    1.34843
  0   307     -0.26296    1.24721
  0   308     -0.22812    1.07810
  0   309     -0.19852    0.93037

  1   306     -0.26341    1.24933
  1   307     -0.25032    1.18705
  1   308     -0.20991    0.98719
  1   309     -0.19267    0.90131


Fermi level: -0.21247

No gap

Forces in eV/Ang:
  0 Pd    0.00507    0.02839   -0.01530
  1 Pd   -0.03169   -0.01301   -0.03922
  2 Au   -0.00873    0.02093   -0.01479
  3 Pd    0.00269   -0.02277    0.02111
  4 Pd   -0.01334    0.00967    0.01130
  5 Pd   -0.03564    0.02470    0.00930
  6 Au   -0.03317   -0.01095   -0.01115
  7 Pd   -0.00990   -0.01564   -0.01675
  8 Pd   -0.06189    0.00827    0.02444
  9 Pd   -0.03074   -0.04891   -0.03286
 10 Au   -0.01093   -0.01796   -0.04724
 11 Pd    0.02956    0.01533   -0.01806
 12 Pd   -0.00389   -0.03049    0.00445
 13 Pd   -0.02721    0.01139   -0.01725
 14 Pd   -0.01090   -0.01638    0.01317
 15 Pd    0.02156   -0.01021    0.01353
 16 Au   -0.02299    0.02695   -0.01296
 17 Pd    0.00335    0.00882    0.06472
 18 Pd   -0.04391   -0.00673   -0.04973
 19 Pd   -0.00032    0.05660   -0.03279
 20 Pd    0.00963   -0.00060    0.05961
 21 Pd   -0.00405   -0.04049   -0.00680
 22 Pd    0.02265    0.01103   -0.03190
 23 Pd    0.01288    0.02523    0.03603
 24 Pd    0.01032   -0.01016    0.02962
 25 Pd    0.00554   -0.04808    0.00482
 26 Pd    0.02959    0.02334    0.00666
 27 Pd    0.01541   -0.01424   -0.00245
 28 Pd    0.01860   -0.01522    0.03370
 29 Au    0.07131   -0.02365    0.09014
 30 Pd    0.03433   -0.05579    0.04699
 31 Pd    0.01170    0.01397   -0.01922
 32 Pd   -0.01965   -0.00483   -0.01964
 33 Au   -0.00829    0.01233    0.00287
 34 Au    0.02387   -0.00058   -0.03630
 35 Pd    0.00750    0.02206    0.01636
 36 Pd   -0.00727   -0.01388    0.02323
 37 Au    0.01523    0.01242    0.01088
 38 Pd   -0.00061    0.01318   -0.08492
 39 Pd    0.04962    0.02282   -0.04410
 40 Pd   -0.00744    0.05247    0.03953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991865   -0.025601   10.004833    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.030594    1.986283    9.994877    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.998492    1.992375   11.982245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997017    0.001144   12.002067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994996   -0.013103   14.005017    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019331    2.008035   14.015854    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989300    2.004806   16.030533    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003268    0.013424   16.049880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982113    0.003503   18.046791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993329    1.967865   18.048998    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.014188    4.031117    9.851109    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990812    6.042196    9.995618    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994826    6.025757   11.983116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995567    4.008482   11.978571    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004548    4.018985   14.011707    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980153    6.012143   14.000441    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990811    6.014431   16.046980    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005495    3.996480   16.061905    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936002    4.008325   18.061944    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987158    6.062859   18.065101    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003265    4.006580   19.774249    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996709    0.026548    9.997556    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.951286    1.970403    9.980139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990691    1.993241   11.998204    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979734    0.001883   12.001888    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991358    0.025667   14.015836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.957117    1.996379   14.028204    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998538    2.001548   16.045822    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974238    0.008668   16.039165    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.015070    0.023230   18.157619    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978957    2.015958   18.032621    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.970863    3.984001    9.986154    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989455    6.055962    9.981540    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987537    6.032251   11.987840    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.978949    4.007470   11.978897    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980904    3.987248   14.028088    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.991944    6.024162   14.016179    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.994703    6.015950   16.036626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967891    3.997456   16.045274    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046550    3.990737   18.044739    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990747    6.012939   18.050735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:12:52  -118.077632  -2.73
iter:   2 13:13:54  -124.986401  -2.22  -2.37
iter:   3 13:14:54  -117.932536  -2.68  -1.83
iter:   4 13:15:54  -117.604069  -3.32  -2.51
iter:   5 13:16:54  -117.598600  -4.24  -3.17
iter:   6 13:17:55  -117.593990c -4.58  -3.25
iter:   7 13:18:53  -117.594343c -5.04  -3.41
iter:   8 13:19:53  -117.592379c -5.25  -3.43
iter:   9 13:20:54  -117.592662c -5.70  -3.64
iter:  10 13:21:53  -117.592250c -6.04  -3.67
iter:  11 13:22:54  -117.592124c -5.87  -3.79
iter:  12 13:23:56  -117.592109c -5.91  -3.93
iter:  13 13:24:56  -117.592065c -6.45  -4.05c
iter:  14 13:25:56  -117.591986c -6.50  -4.17c
iter:  15 13:26:56  -117.591908c -6.77  -4.37c
iter:  16 13:27:56  -117.591965c -6.67  -4.10c
iter:  17 13:28:55  -117.591908c -7.25  -4.39c
iter:  18 13:29:53  -117.591888c -7.58c -4.54c

Converged after 18 iterations.

Dipole moment: (-3.384687, -2.895651, 0.161462) |e|*Ang

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

Kinetic:       -198.523597
Potential:      +24.191671
External:        +0.000000
XC:             +60.948245
Entropy (-ST):   -2.221377
Local:           -3.097518
--------------------------
Free energy:   -118.702576
Extrapolated:  -117.591888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28902    1.34650
  0   307     -0.26772    1.24960
  0   308     -0.23373    1.08480
  0   309     -0.20311    0.93203

  1   306     -0.26960    1.25836
  1   307     -0.25443    1.18631
  1   308     -0.21433    0.98801
  1   309     -0.19709    0.90215


Fermi level: -0.21673

No gap

Forces in eV/Ang:
  0 Pd   -0.00175    0.01344    0.00597
  1 Pd   -0.01271   -0.00804   -0.00733
  2 Au    0.01214   -0.02354    0.00531
  3 Pd   -0.01562    0.01139    0.01179
  4 Pd   -0.01010   -0.00020   -0.01682
  5 Pd   -0.00250    0.01452    0.00795
  6 Au   -0.01564   -0.01004    0.00174
  7 Pd   -0.00278    0.00335   -0.02362
  8 Pd   -0.03948   -0.00077    0.01648
  9 Pd   -0.00265    0.00211   -0.00775
 10 Au    0.00056    0.00414   -0.01641
 11 Pd    0.00179   -0.00550   -0.01083
 12 Pd    0.00536    0.00368    0.00430
 13 Pd    0.00181    0.00753   -0.00394
 14 Pd    0.01208    0.01222    0.01280
 15 Pd   -0.00742   -0.02445    0.01467
 16 Au   -0.01178    0.00970   -0.01106
 17 Pd   -0.00381    0.00619    0.01944
 18 Pd    0.01906    0.00716   -0.02671
 19 Pd   -0.00683   -0.00885    0.00054
 20 Pd    0.00100    0.00533    0.01977
 21 Pd    0.00591   -0.01017    0.02079
 22 Pd    0.00464   -0.00223   -0.01471
 23 Pd   -0.00643    0.00405    0.00307
 24 Pd    0.01138   -0.00061    0.00478
 25 Pd    0.01603    0.00805    0.00769
 26 Pd   -0.00531   -0.00854   -0.00708
 27 Pd    0.01550   -0.02396   -0.00985
 28 Pd   -0.00655    0.00422   -0.01076
 29 Au    0.03220   -0.00333    0.03614
 30 Pd    0.01509   -0.02220    0.01846
 31 Pd    0.00832    0.00848   -0.00406
 32 Pd   -0.00581   -0.00551   -0.00965
 33 Au    0.00762   -0.02070    0.00699
 34 Au   -0.01523    0.01790   -0.00208
 35 Pd   -0.00947    0.00620   -0.00001
 36 Pd    0.00151   -0.00603   -0.01083
 37 Au    0.01483    0.01218    0.00900
 38 Pd    0.00051    0.00250   -0.02486
 39 Pd   -0.00332    0.00665   -0.01715
 40 Pd    0.00598    0.01753    0.02104

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.280    15.279   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.973    85.973   1.1% |
Hamiltonian:                                12.601     0.049   0.0% |
 Atomic:                                     3.507     2.656   0.0% |
  XC Correction:                             0.851     0.851   0.0% |
 Calculate atomic Hamiltonians:              5.826     5.826   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.171     3.171   0.0% |
LCAO initialization:                        77.419     0.416   0.0% |
 LCAO eigensolver:                           7.195     0.002   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.060     0.060   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.508     0.508   0.0% |
  Potential matrix:                          6.513     6.513   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              67.994    67.994   0.9% |
 Set positions (LCAO WFS):                   1.814     0.434   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.923     0.923   0.0% |
  ST tci:                                    0.349     0.349   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.632     0.632   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                7334.535   342.570   4.5% |-|
 Davidson:                                6198.902  1361.399  17.8% |------|
  Apply H:                                 476.788   468.177   6.1% |-|
   HMM T:                                    8.611     8.611   0.1% |
  Subspace diag:                          1012.297     0.031   0.0% |
   calc_h_matrix:                          690.322   194.169   2.5% ||
    Apply H:                               496.153   486.871   6.4% |--|
     HMM T:                                  9.282     9.282   0.1% |
   diagonalize:                             19.577    19.577   0.3% |
   rotate_psi:                             302.367   302.367   4.0% |-|
  calc. matrices:                         2221.129  1238.948  16.2% |-----|
   Apply H:                                982.181   964.805  12.6% |----|
    HMM T:                                  17.376    17.376   0.2% |
  diagonalize:                             512.513   512.513   6.7% |--|
  rotate_psi:                              614.776   614.776   8.0% |--|
 Density:                                  450.080     0.006   0.0% |
  Atomic density matrices:                   1.552     1.552   0.0% |
  Mix:                                     171.705   171.705   2.2% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          276.692   276.687   3.6% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              287.780     1.245   0.0% |
  Atomic:                                   66.225    46.336   0.6% |
   XC Correction:                           19.889    19.889   0.3% |
  Calculate atomic Hamiltonians:           143.783   143.783   1.9% ||
  Communicate:                               0.040     0.040   0.0% |
  Poisson:                                   1.063     1.063   0.0% |
  XC 3D grid:                               75.424    75.424   1.0% |
 Orthonormalize:                            55.203     0.002   0.0% |
  calc_s_matrix:                             3.917     3.917   0.1% |
  inverse-cholesky:                         32.906    32.906   0.4% |
  projections:                              12.179    12.179   0.2% |
  rotate_psi_s:                              6.199     6.199   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.423   116.423   1.5% ||
-------------------------------------------------------------------
Total:                                              7642.892 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:30:16 2023
