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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 10:59:41 2023
Arch:   x86_64
Pid:    78822
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.84 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 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 Au     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:02:04  -152.165445
iter:   2 11:02:54  -142.093315  -1.30  -1.21
iter:   3 11:03:43  -135.819562  -1.51  -1.27
iter:   4 11:04:32  -140.767348  -0.66  -1.32
iter:   5 11:05:21  -130.266794  -1.21  -1.49
iter:   6 11:06:11  -121.346631  -2.02  -1.68
iter:   7 11:07:00  -118.815225  -2.07  -1.85
iter:   8 11:07:51  -118.666542  -2.56  -1.91
iter:   9 11:08:39  -118.976062  -2.40  -1.97
iter:  10 11:09:30  -118.043012  -2.66  -2.03
iter:  11 11:10:20  -117.771450  -2.84  -2.20
iter:  12 11:11:10  -117.610875  -2.79  -2.27
iter:  13 11:12:00  -117.549492c -3.13  -2.39
iter:  14 11:12:50  -117.575812c -3.68  -2.42
iter:  15 11:13:39  -117.453045c -3.25  -2.49
iter:  16 11:14:30  -117.419412c -3.70  -2.66
iter:  17 11:15:14  -117.425575c -3.97  -2.95
iter:  18 11:16:02  -117.416949c -4.74  -2.99
iter:  19 11:16:52  -117.415831c -4.90  -3.18
iter:  20 11:17:43  -117.416414c -5.30  -3.31
iter:  21 11:18:32  -117.415582c -5.47  -3.32
iter:  22 11:19:24  -117.414640c -5.49  -3.42
iter:  23 11:20:15  -117.414157c -5.52  -3.47
iter:  24 11:21:06  -117.414592c -5.55  -3.53
iter:  25 11:21:57  -117.413966c -5.80  -3.56
iter:  26 11:22:47  -117.414047c -5.81  -3.71
iter:  27 11:23:38  -117.414034c -6.59  -3.93
iter:  28 11:24:29  -117.414115c -6.26  -3.89
iter:  29 11:25:24  -117.413975c -6.63  -4.01c
iter:  30 11:26:22  -117.413849c -6.56  -4.17c
iter:  31 11:27:15  -117.413846c -7.31  -4.30c
iter:  32 11:28:08  -117.413766c -7.01  -4.39c
iter:  33 11:28:59  -117.413818c -7.21  -4.49c
iter:  34 11:30:12  -117.413767c -7.83c -4.45c

Converged after 34 iterations.

Dipole moment: (-3.165324, 0.000754, 0.055190) |e|*Ang

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

Kinetic:       -186.607895
Potential:      +13.800410
External:        +0.000000
XC:             +59.612104
Entropy (-ST):   -2.276655
Local:           -3.080059
--------------------------
Free energy:   -118.552094
Extrapolated:  -117.413767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33237    1.35066
  0   307     -0.29954    1.19937
  0   308     -0.26997    1.05414
  0   309     -0.25044    0.95657

  1   306     -0.29083    1.15720
  1   307     -0.28506    1.12893
  1   308     -0.26815    1.04506
  1   309     -0.24192    0.91415


Fermi level: -0.25913

No gap

Forces in eV/Ang:
  0 Au   -0.01162    0.01164   -0.28893
  1 Pd   -0.04583    0.08809    0.07218
  2 Pd    0.11049   -0.07597   -0.08165
  3 Pd    0.04550   -0.11005    0.01708
  4 Pd   -0.13825    0.13950   -0.27435
  5 Pd   -0.13129   -0.14358    0.01868
  6 Pd   -0.15297   -0.02265    0.18719
  7 Au    0.17085    0.17477    0.19676
  8 Pd   -0.14485    0.11892    0.02017
  9 Pd   -0.01429   -0.00868    0.08514
 10 Pd    0.12612   -0.01267    0.07609
 11 Pd    0.09809   -0.09857    0.21129
 12 Pd    0.10486    0.08540   -0.10532
 13 Pd   -0.11421    0.11717   -0.37854
 14 Au    0.18187   -0.17508    0.00442
 15 Pd    0.13832    0.14251   -0.26486
 16 Au   -0.20382    0.01326    0.26366
 17 Pd    0.13759   -0.12139    0.25170
 18 Pd   -0.12380   -0.11948    0.13888
 19 Pd    0.11237    0.01039    0.23039
 20 Au   -0.00043    0.00046   -0.57811
 21 Pd    0.01183   -0.12879    0.11628
 22 Pd    0.04383   -0.04372   -0.06638
 23 Au   -0.16890   -0.32729   -0.29210
 24 Pd   -0.04145   -0.11639    0.01915
 25 Pd    0.13014   -0.12773    0.01213
 26 Pd    0.14007   -0.41530    0.30193
 27 Pd    0.15316   -0.02331    0.20545
 28 Pd   -0.12263    0.11964    0.08189
 29 Pd    0.15280   -0.01234   -0.10982
 30 Pd    0.01641   -0.03423   -0.25441
 31 Pd   -0.11271    0.12529   -0.05165
 32 Pd   -0.09291    0.04287    0.06219
 33 Pd   -0.11985    0.22565   -0.20394
 34 Au    0.16241    0.17189   -0.47479
 35 Au   -0.19096    0.17807    0.35879
 36 Pd   -0.13826    0.40948    0.01662
 37 Pd    0.16394    0.00683    0.18466
 38 Pd   -0.12888   -0.11533    0.46867
 39 Pd    0.13596    0.01129   -0.00435
 40 Pd   -0.12724    0.03964   -0.11182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987047    0.001164    9.971107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989073    2.014257   10.007218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999258    1.997850   11.997282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998207   -0.011005   12.007155    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974384    0.013950   13.983460    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980528    1.991090   14.012763    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972912    2.003182   16.035061    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010742    0.017477   16.036018    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973724    0.011892   18.023807    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992228    2.004579   18.030304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000821    4.009628   10.007609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003466    6.006486   10.021129    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998695    6.024882   11.994915    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982236    4.022612   11.967593    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006396    3.993386   14.011337    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007489    6.030593   13.984409    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.967827    6.017668   16.042708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007416    3.998756   16.041512    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975830    3.998947   18.035678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004894    6.017381   18.044828    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993613    4.010941   19.969426    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000287   -0.012879   10.011628    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987145    2.001075    9.993362    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.982214    1.972718   11.976237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978617   -0.011639   12.007362    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012118   -0.012773   14.012108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996768    1.963917   14.041088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014420    2.003117   16.036887    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970498    0.011964   16.024531    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014384   -0.001234   18.010807    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984403    2.002025   17.996349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987833    4.023424    9.994835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973471    6.020629   10.006219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987119    6.038907   11.985054    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999003    4.028084   11.957969    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.980007    4.028702   14.046774    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968936    6.057290   14.012556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015498    6.017025   16.034808    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969874    3.999362   16.063209    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012700    4.012024   18.021355    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970037    6.020306   18.010608    ( 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 11:31:41  -125.361161  -1.46
iter:   2 11:32:37  -166.348887  -1.16  -1.79
iter:   3 11:33:36  -121.692143  -1.66  -1.39
iter:   4 11:34:33  -118.211723  -2.18  -1.97
iter:   5 11:35:32  -117.865697  -2.94  -2.33
iter:   6 11:36:53  -118.056912  -3.13  -2.46
iter:   7 11:37:49  -117.626849  -3.15  -2.35
iter:   8 11:38:44  -117.603729  -4.04  -2.78
iter:   9 11:39:40  -117.590659c -3.76  -2.87
iter:  10 11:40:37  -117.588338c -4.38  -3.04
iter:  11 11:41:34  -117.586952c -4.83  -3.12
iter:  12 11:42:33  -117.604145c -4.50  -3.18
iter:  13 11:43:30  -117.584836c -4.95  -2.97
iter:  14 11:44:27  -117.585750c -5.28  -3.40
iter:  15 11:45:25  -117.585399c -5.21  -3.43
iter:  16 11:46:23  -117.585012c -5.31  -3.62
iter:  17 11:47:17  -117.584674c -5.62  -3.78
iter:  18 11:48:13  -117.584489c -5.88  -3.84
iter:  19 11:49:10  -117.586000c -5.83  -3.84
iter:  20 11:50:05  -117.584217c -6.24  -3.56
iter:  21 11:51:01  -117.584198c -6.54  -4.21c
iter:  22 11:51:56  -117.584225c -6.93  -4.35c
iter:  23 11:52:51  -117.584264c -7.04  -4.41c
iter:  24 11:53:47  -117.584319c -6.96  -4.49c
iter:  25 11:54:41  -117.584337c -7.05  -4.60c
iter:  26 11:55:36  -117.584330c -7.38  -4.19c
iter:  27 11:56:32  -117.584313c -7.58c -4.63c

Converged after 27 iterations.

Dipole moment: (-3.340661, -0.307027, 0.058911) |e|*Ang

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

Kinetic:       -187.075865
Potential:      +14.029142
External:        +0.000000
XC:             +59.697268
Entropy (-ST):   -2.283902
Local:           -3.092906
--------------------------
Free energy:   -118.726264
Extrapolated:  -117.584313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32820    1.33594
  0   307     -0.29621    1.18733
  0   308     -0.27187    1.06776
  0   309     -0.24635    0.94033

  1   306     -0.28427    1.12915
  1   307     -0.27954    1.10584
  1   308     -0.25851    1.00109
  1   309     -0.24179    0.91764


Fermi level: -0.25830

No gap

Forces in eV/Ang:
  0 Au    0.00818   -0.00710   -0.19871
  1 Pd   -0.05868    0.00303   -0.05527
  2 Pd   -0.01906   -0.04836   -0.07430
  3 Pd   -0.07778   -0.01566   -0.04670
  4 Pd    0.05242   -0.04683    0.01352
  5 Pd    0.05909   -0.06666    0.00757
  6 Pd    0.01811   -0.01219    0.08303
  7 Au   -0.05116   -0.06170    0.03090
  8 Pd   -0.07567    0.05861    0.05505
  9 Pd   -0.00312   -0.09485    0.05674
 10 Pd    0.09381   -0.00464   -0.08920
 11 Pd    0.02750    0.00547    0.00288
 12 Pd    0.00081    0.06024   -0.01453
 13 Pd    0.07204   -0.01673   -0.03233
 14 Au   -0.07690    0.06683    0.06638
 15 Pd   -0.06813    0.09906    0.06287
 16 Au    0.07929    0.00841   -0.02957
 17 Pd   -0.04921    0.01249    0.17305
 18 Pd   -0.12753   -0.05596    0.07865
 19 Pd    0.04197    0.13222    0.04242
 20 Au    0.01413   -0.01189   -0.26497
 21 Pd    0.00429   -0.09809   -0.08111
 22 Pd    0.02290   -0.05848   -0.05931
 23 Au    0.07193    0.15409    0.11277
 24 Pd    0.04616    0.00568   -0.10407
 25 Pd   -0.03001    0.02052    0.05156
 26 Pd   -0.07261    0.06693   -0.04915
 27 Pd    0.00376    0.00492    0.03864
 28 Pd    0.00254   -0.01405    0.05477
 29 Pd    0.10407   -0.00543    0.05629
 30 Pd    0.00704   -0.06754    0.01300
 31 Pd   -0.05291    0.04422   -0.06379
 32 Pd   -0.03585    0.09862   -0.07436
 33 Pd    0.02213   -0.05541   -0.00906
 34 Au   -0.13162   -0.06168    0.15561
 35 Au    0.11064   -0.09614   -0.15786
 36 Pd    0.03018   -0.04555   -0.00836
 37 Pd   -0.01693    0.04128    0.10904
 38 Pd    0.02430   -0.00415    0.03915
 39 Pd    0.12036   -0.00128    0.06341
 40 Pd   -0.08201    0.06849    0.06702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987659    0.000660    9.946431    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982465    2.016071   10.002976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999266    1.991748   11.988509    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991273   -0.014449   12.002816    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977208    0.011702   13.980086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984133    1.982010   14.013834    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972079    2.001583   16.046513    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.008603    0.014360   16.042465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963729    0.019749   18.029614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991673    1.995022   18.037395    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012293    4.008950   10.000069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007879    6.005334   10.025046    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000577    6.032326   11.991664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987419    4.022966   11.957881    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.001893    3.997006   14.017997    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.003108    6.042867   13.986093    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972190    6.018730   16.044306    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004899    3.997909   16.063002    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961052    3.991344   18.045866    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010988    6.030674   18.052994    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995007    4.009769   19.933210    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000916   -0.024821   10.005581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990170    1.994523    9.986338    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.986446    1.982378   11.982403    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982483   -0.013076   11.997369    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011378   -0.012933   14.017430    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.991973    1.963419   14.041402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017425    2.003204   16.044250    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968643    0.012627   16.031371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027332   -0.001984   18.014503    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985384    1.994737   17.993267    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.980648    4.029963    9.987621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968318    6.031148    9.999912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987255    6.037289   11.980651    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.988738    4.024920   11.965245    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.987700    4.022226   14.037281    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969554    6.059808   14.012013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016636    6.021236   16.048797    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970069    3.996968   16.075146    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026975    4.012092   18.027570    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959717    6.027781   18.015334    ( 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 11:57:55  -119.964900  -2.29
iter:   2 11:58:52  -144.679399  -1.54  -2.02
iter:   3 11:59:50  -119.838864  -2.06  -1.54
iter:   4 12:00:48  -117.746518  -2.59  -2.13
iter:   5 12:01:45  -117.658510  -3.39  -2.74
iter:   6 12:02:44  -117.662359c -4.11  -2.85
iter:   7 12:03:43  -117.630243c -4.42  -2.90
iter:   8 12:04:41  -117.627192c -4.54  -3.17
iter:   9 12:05:37  -117.624314c -4.71  -3.22
iter:  10 12:06:35  -117.623238c -5.20  -3.39
iter:  11 12:07:32  -117.622897c -5.59  -3.53
iter:  12 12:08:30  -117.623487c -5.34  -3.62
iter:  13 12:09:28  -117.622917c -5.93  -3.66
iter:  14 12:10:26  -117.623148c -6.30  -3.87
iter:  15 12:11:25  -117.622848c -5.89  -3.81
iter:  16 12:12:23  -117.622688c -6.33  -3.99
iter:  17 12:13:23  -117.622598c -6.61  -4.11c
iter:  18 12:14:21  -117.622462c -6.47  -4.16c
iter:  19 12:15:20  -117.622523c -6.62  -4.37c
iter:  20 12:16:19  -117.622440c -7.32  -4.31c
iter:  21 12:17:16  -117.622464c -7.45c -4.64c

Converged after 21 iterations.

Dipole moment: (-3.239610, 0.388406, 0.057168) |e|*Ang

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

Kinetic:       -189.089213
Potential:      +15.647595
External:        +0.000000
XC:             +60.053249
Entropy (-ST):   -2.283218
Local:           -3.092486
--------------------------
Free energy:   -118.764072
Extrapolated:  -117.622464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33050    1.33781
  0   307     -0.29915    1.19246
  0   308     -0.27337    1.06588
  0   309     -0.24928    0.94558

  1   306     -0.28268    1.11207
  1   307     -0.27854    1.09160
  1   308     -0.25585    0.97841
  1   309     -0.24474    0.92299


Fermi level: -0.26017

No gap

Forces in eV/Ang:
  0 Au    0.02377   -0.02350   -0.15578
  1 Pd    0.00806   -0.03485   -0.03337
  2 Pd   -0.02894    0.01730   -0.01593
  3 Pd    0.00255    0.04914   -0.07339
  4 Pd   -0.00504    0.00482    0.05077
  5 Pd    0.00362    0.02407    0.02491
  6 Pd    0.03717   -0.00221   -0.02261
  7 Au   -0.03258   -0.01652    0.03656
  8 Pd   -0.04146   -0.00075    0.05652
  9 Pd    0.01682   -0.12282    0.01460
 10 Pd   -0.00955    0.01946   -0.02065
 11 Pd   -0.00864    0.03321   -0.04227
 12 Pd   -0.04689   -0.03127   -0.03945
 13 Pd   -0.00539   -0.02001    0.08953
 14 Au    0.00468    0.00214    0.00693
 15 Pd    0.00471   -0.03995    0.06574
 16 Au    0.02577   -0.00641    0.03887
 17 Pd    0.00377    0.01804    0.05144
 18 Pd   -0.11824    0.00568    0.03002
 19 Pd    0.00001    0.13117    0.00599
 20 Au    0.01636   -0.00571   -0.09484
 21 Pd   -0.02317    0.00280   -0.03214
 22 Pd   -0.00847   -0.00980   -0.02568
 23 Au    0.01215   -0.00941   -0.02554
 24 Pd    0.01314    0.02839   -0.05560
 25 Pd   -0.01017    0.00715    0.00597
 26 Pd    0.00944    0.02835   -0.02825
 27 Pd   -0.04895    0.02301    0.00367
 28 Pd    0.04494   -0.03587   -0.03623
 29 Pd    0.03783    0.02468    0.08446
 30 Pd   -0.01114   -0.04656    0.08099
 31 Pd    0.00608    0.00099   -0.06141
 32 Pd    0.00774    0.00774   -0.03875
 33 Pd    0.02271   -0.02208    0.05666
 34 Au    0.03661   -0.00778   -0.00271
 35 Au   -0.03180    0.02196    0.03132
 36 Pd    0.01179   -0.03819    0.01397
 37 Pd   -0.03528   -0.04293   -0.02187
 38 Pd    0.01903    0.03934   -0.04170
 39 Pd    0.09724   -0.01347    0.03867
 40 Pd    0.00527    0.04248    0.07017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.990951   -0.002548    9.913666    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980329    2.012842    9.997169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996130    1.990866   11.982098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988787   -0.010211   11.991463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977032    0.012112   13.983651    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.985466    1.980312   14.017647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975682    2.000462   16.049695    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.004381    0.011812   16.051165    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.953111    0.023795   18.039635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993531    1.974797   18.042906    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016839    4.011105    9.994474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009260    6.008585   10.022474    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995909    6.032040   11.984514    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988377    4.021179   11.963088    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.001523    3.997909   14.021871    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.002552    6.043914   13.993893    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976328    6.018442   16.051532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005042    3.999197   16.080604    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938466    3.988046   18.055051    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014317    6.053648   18.058676    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997746    4.008512   19.901628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998253   -0.030466    9.999380    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990654    1.990104    9.979522    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988954    1.983606   11.980187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985670   -0.010676   11.985832    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010457   -0.012789   14.020631    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.991857    1.964558   14.039560    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013256    2.006099   16.049135    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972970    0.008932   16.030155    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.038832    0.000819   18.026491    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984464    1.985274   18.000994    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977625    4.033689    9.976165    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966522    6.037052    9.992435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989593    6.034967   11.984917    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.989852    4.023468   11.965464    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.985912    4.023204   14.039147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970586    6.058254   14.013678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013476    6.017567   16.053186    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971906    4.000371   16.077637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046680    4.010436   18.035318    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955120    6.036828   18.025911    ( 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 12:18:40  -119.281230  -2.38
iter:   2 12:19:36  -137.910759  -1.70  -2.10
iter:   3 12:20:32  -119.157018  -2.19  -1.61
iter:   4 12:21:29  -117.729948  -2.75  -2.21
iter:   5 12:22:26  -117.669191  -3.54  -2.80
iter:   6 12:23:25  -117.669821c -4.33  -2.93
iter:   7 12:24:22  -117.652037c -4.70  -3.01
iter:   8 12:25:20  -117.649284c -4.65  -3.23
iter:   9 12:26:18  -117.647437c -4.85  -3.33
iter:  10 12:27:15  -117.646992c -5.55  -3.51
iter:  11 12:28:11  -117.646748c -5.61  -3.61
iter:  12 12:29:05  -117.647215c -5.58  -3.76
iter:  13 12:30:04  -117.647826c -5.67  -3.75
iter:  14 12:31:00  -117.646856c -6.13  -3.61
iter:  15 12:32:01  -117.646672c -6.36  -3.96
iter:  16 12:32:58  -117.646548c -6.49  -4.12c
iter:  17 12:33:53  -117.646434c -6.43  -4.18c
iter:  18 12:34:48  -117.646371c -6.82  -4.28c
iter:  19 12:35:43  -117.646359c -6.99  -4.49c
iter:  20 12:36:38  -117.646355c -7.58c -4.74c

Converged after 20 iterations.

Dipole moment: (-2.987948, 0.429065, 0.052382) |e|*Ang

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

Kinetic:       -192.572741
Potential:      +18.528937
External:        +0.000000
XC:             +60.633989
Entropy (-ST):   -2.281445
Local:           -3.095819
--------------------------
Free energy:   -118.787077
Extrapolated:  -117.646355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33770    1.34510
  0   307     -0.30597    1.19856
  0   308     -0.27934    1.06796
  0   309     -0.25635    0.95316

  1   306     -0.28569    1.09946
  1   307     -0.28222    1.08229
  1   308     -0.25959    0.96933
  1   309     -0.25167    0.92983


Fermi level: -0.26573

No gap

Forces in eV/Ang:
  0 Au    0.01113   -0.01233   -0.07138
  1 Pd    0.02243   -0.00707   -0.01620
  2 Pd   -0.00364   -0.00166   -0.01422
  3 Pd   -0.00978    0.01328   -0.01137
  4 Pd    0.00080   -0.00272    0.00490
  5 Pd   -0.00904    0.02199    0.00985
  6 Pd    0.00356    0.01914   -0.01079
  7 Au    0.02161    0.00823   -0.00650
  8 Pd   -0.02461   -0.02075    0.05304
  9 Pd    0.00614   -0.05852    0.01232
 10 Pd   -0.02085    0.01294   -0.00015
 11 Pd   -0.00828    0.00332   -0.02283
 12 Pd   -0.00674    0.00277   -0.01886
 13 Pd   -0.01463   -0.00872    0.04423
 14 Au    0.03058   -0.00683   -0.00099
 15 Pd   -0.01034   -0.02250    0.00929
 16 Au   -0.01224   -0.02301    0.05759
 17 Pd   -0.00477    0.00536    0.05739
 18 Pd   -0.05034    0.01304    0.00257
 19 Pd   -0.00471    0.05713    0.01979
 20 Au    0.00783    0.00121   -0.01488
 21 Pd   -0.01655    0.02471   -0.01414
 22 Pd   -0.01026    0.01251   -0.01863
 23 Au   -0.00723   -0.01829   -0.04468
 24 Pd    0.01500    0.00813   -0.01405
 25 Pd   -0.00545    0.00988   -0.01131
 26 Pd    0.00485    0.01342   -0.00484
 27 Pd   -0.00650   -0.00507   -0.00027
 28 Pd    0.00158   -0.00828   -0.03236
 29 Pd    0.00923    0.01989    0.04262
 30 Pd   -0.01298   -0.01895    0.04911
 31 Pd    0.01584   -0.01125   -0.00570
 32 Pd    0.00602   -0.03073   -0.01713
 33 Pd    0.00573   -0.00022    0.02843
 34 Au    0.02267    0.00434   -0.05786
 35 Au   -0.03149    0.00427    0.04884
 36 Pd    0.01365   -0.01216    0.00283
 37 Pd   -0.00777   -0.00767   -0.00483
 38 Pd    0.00766    0.00876   -0.04389
 39 Pd    0.04760   -0.00820    0.01308
 40 Pd    0.03013    0.02294    0.04520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.993797   -0.005534    9.885653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981339    2.011492    9.991757    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994814    1.988400   11.975321    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984413   -0.008114   11.985344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977902    0.011170   13.984107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.985365    1.980517   14.020583    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976814    2.002783   16.052477    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006282    0.011653   16.054502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943128    0.023994   18.052705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994826    1.957046   18.048618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018288    4.013550    9.990707    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009718    6.009528   10.019468    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994277    6.034815   11.978502    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987774    4.019492   11.968326    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005144    3.998030   14.024793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.999450    6.044459   13.997746    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976608    6.014954   16.063488    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003612    4.000050   16.101414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919725    3.986858   18.061123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016394    6.073049   18.066095    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.000165    4.008020   19.879318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995071   -0.031716    9.993670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990082    1.988927    9.972481    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989619    1.983720   11.974037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990119   -0.009268   11.977458    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009193   -0.011283   14.021283    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.991219    1.966581   14.038617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012179    2.006024   16.052803    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973667    0.006926   16.026761    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.047462    0.004542   18.037606    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982427    1.977441   18.009846    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977102    4.034948    9.969995    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965361    6.036875    9.985788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991083    6.033995   11.989126    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.990744    4.022939   11.958002    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982580    4.022253   14.044892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.973172    6.056958   14.014409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011873    6.016697   16.058043    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973595    4.001840   16.075194    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064086    4.008702   18.041387    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955533    6.045268   18.037406    ( 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 12:38:01  -118.294884  -2.52
iter:   2 12:38:56  -121.161352  -2.35  -2.28
iter:   3 12:39:50  -118.690520  -2.59  -1.99
iter:   4 12:40:47  -117.687172  -3.41  -2.23
iter:   5 12:41:44  -117.663760  -4.04  -3.02
iter:   6 12:42:45  -117.659773c -4.73  -3.12
iter:   7 12:43:47  -117.657087c -4.83  -3.29
iter:   8 12:44:48  -117.656251c -4.98  -3.44
iter:   9 12:45:50  -117.656990c -5.48  -3.57
iter:  10 12:46:52  -117.655880c -5.69  -3.57
iter:  11 12:47:52  -117.655895c -5.92  -3.72
iter:  12 12:48:53  -117.656158c -5.83  -3.85
iter:  13 12:49:52  -117.655902c -6.23  -3.82
iter:  14 12:50:49  -117.655791c -6.30  -4.01c
iter:  15 12:51:53  -117.655658c -6.32  -4.17c
iter:  16 12:52:55  -117.655679c -6.95  -4.22c
iter:  17 12:53:57  -117.655581c -6.87  -4.26c
iter:  18 12:54:53  -117.655549c -7.39  -4.41c
iter:  19 12:55:50  -117.655540c -7.09  -4.51c
iter:  20 12:56:49  -117.655539c -7.71c -4.76c

Converged after 20 iterations.

Dipole moment: (-2.742166, 0.351624, 0.049170) |e|*Ang

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

Kinetic:       -195.752278
Potential:      +21.175365
External:        +0.000000
XC:             +61.168024
Entropy (-ST):   -2.279760
Local:           -3.106770
--------------------------
Free energy:   -118.795419
Extrapolated:  -117.655539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34377    1.35007
  0   307     -0.31182    1.20292
  0   308     -0.28555    1.07430
  0   309     -0.26229    0.95814

  1   306     -0.29138    1.10322
  1   307     -0.28373    1.06522
  1   308     -0.26377    0.96552
  1   309     -0.25754    0.93446


Fermi level: -0.27067

No gap

Forces in eV/Ang:
  0 Au   -0.00127   -0.00044   -0.00471
  1 Pd    0.01055    0.00724   -0.00789
  2 Pd    0.00423   -0.00309   -0.01028
  3 Pd    0.00122   -0.00196    0.00553
  4 Pd   -0.00511    0.00152    0.00869
  5 Pd   -0.01008    0.01384   -0.00034
  6 Pd   -0.01054   -0.01172    0.00736
  7 Au   -0.00484    0.00490   -0.01898
  8 Pd    0.00337   -0.01552    0.00790
  9 Pd   -0.00504   -0.00640    0.01018
 10 Pd   -0.00643    0.00401    0.00472
 11 Pd   -0.00063   -0.01303   -0.00319
 12 Pd    0.00365    0.00222   -0.00925
 13 Pd   -0.01081    0.00286   -0.00055
 14 Au    0.01489   -0.00231   -0.02044
 15 Pd   -0.00318   -0.01590    0.00086
 16 Au   -0.00905    0.01417    0.02276
 17 Pd    0.00826   -0.00058    0.03558
 18 Pd    0.00135    0.00132    0.00818
 19 Pd   -0.00082    0.00860    0.02103
 20 Au   -0.00123    0.00291    0.02322
 21 Pd   -0.00590    0.01508    0.00458
 22 Pd    0.00142    0.00575   -0.01915
 23 Au   -0.01183   -0.02084   -0.01241
 24 Pd    0.00187   -0.00307    0.00049
 25 Pd    0.00523    0.00162   -0.03210
 26 Pd    0.01186    0.00271   -0.01592
 27 Pd    0.01062   -0.00492    0.00207
 28 Pd    0.00192    0.00496   -0.01542
 29 Pd   -0.00976    0.00632    0.00812
 30 Pd   -0.00338    0.00581    0.01127
 31 Pd    0.00125   -0.00649    0.01563
 32 Pd    0.00275   -0.02062   -0.00621
 33 Pd   -0.00684    0.01317    0.00338
 34 Au    0.01847    0.00779   -0.01221
 35 Au   -0.02410    0.00843    0.02792
 36 Pd    0.00641   -0.00655   -0.01010
 37 Pd    0.01146    0.00323    0.00180
 38 Pd   -0.01103   -0.00425   -0.02168
 39 Pd    0.00825   -0.00063   -0.00781
 40 Pd    0.01947    0.00043    0.01689

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.543    20.543   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.487    89.487   1.3% ||
Hamiltonian:                                12.036     0.068   0.0% |
 Atomic:                                     2.682     1.642   0.0% |
  XC Correction:                             1.040     1.040   0.0% |
 Calculate atomic Hamiltonians:              5.704     5.704   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.526     3.526   0.1% |
LCAO initialization:                        84.283     0.516   0.0% |
 LCAO eigensolver:                           7.932     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.419     0.419   0.0% |
  Potential matrix:                          7.386     7.386   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              74.029    74.029   1.1% |
 Set positions (LCAO WFS):                   1.806     0.348   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.028     1.028   0.0% |
  ST tci:                                    0.324     0.324   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.676     0.676   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6804.074   250.346   3.6% ||
 Davidson:                                5767.923  1185.480  16.8% |------|
  Apply H:                                 542.650   532.040   7.6% |--|
   HMM T:                                   10.610    10.610   0.2% |
  Subspace diag:                           967.699     0.041   0.0% |
   calc_h_matrix:                          690.659   155.477   2.2% ||
    Apply H:                               535.182   524.284   7.4% |--|
     HMM T:                                 10.897    10.897   0.2% |
   diagonalize:                             21.781    21.781   0.3% |
   rotate_psi:                             255.219   255.219   3.6% ||
  calc. matrices:                         2043.088   970.747  13.8% |-----|
   Apply H:                               1072.341  1051.118  14.9% |-----|
    HMM T:                                  21.223    21.223   0.3% |
  diagonalize:                             520.267   520.267   7.4% |--|
  rotate_psi:                              508.738   508.738   7.2% |--|
 Density:                                  478.513     0.008   0.0% |
  Atomic density matrices:                   1.830     1.830   0.0% |
  Mix:                                     182.139   182.139   2.6% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          294.415   294.407   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              287.360     1.715   0.0% |
  Atomic:                                   59.243    33.894   0.5% |
   XC Correction:                           25.349    25.349   0.4% |
  Calculate atomic Hamiltonians:           142.562   142.562   2.0% ||
  Communicate:                               0.295     0.295   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               82.522    82.522   1.2% |
 Orthonormalize:                            19.932     0.003   0.0% |
  calc_s_matrix:                             3.091     3.091   0.0% |
  inverse-cholesky:                          0.379     0.379   0.0% |
  projections:                              11.318    11.318   0.2% |
  rotate_psi_s:                              5.141     5.141   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.395    35.395   0.5% |
-------------------------------------------------------------------
Total:                                              7046.529 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:57:07 2023
