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

User:   lacmarco@node439.cluster
Date:   Mon Mar 27 11:26:04 2023
Arch:   x86_64
Pid:    39627
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: 183.82 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     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au        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 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Au     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 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 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 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 11:28:39  -153.440434
iter:   2 11:29:37  -149.961117  -1.24  -1.20
iter:   3 11:30:35  -150.566542  -1.56  -1.24
iter:   4 11:31:33  -140.130762  -1.52  -1.23
iter:   5 11:32:32  -137.090557  -0.79  -1.30
iter:   6 11:33:31  -129.070711  -1.11  -1.49
iter:   7 11:34:31  -122.678876  -1.88  -1.75
iter:   8 11:35:29  -119.870585  -1.98  -1.81
iter:   9 11:36:28  -119.854574  -2.19  -1.90
iter:  10 11:37:26  -118.568087  -2.45  -1.96
iter:  11 11:38:25  -118.302038  -2.69  -2.07
iter:  12 11:39:26  -118.111814  -2.84  -2.15
iter:  13 11:40:26  -118.025546c -3.15  -2.22
iter:  14 11:41:26  -118.000702c -2.98  -2.31
iter:  15 11:42:25  -117.981785c -3.59  -2.40
iter:  16 11:43:25  -119.114478  -2.94  -2.53
iter:  17 11:44:25  -117.930871  -3.35  -2.18
iter:  18 11:45:24  -117.879558  -3.62  -2.71
iter:  19 11:46:24  -117.881187c -4.37  -3.14
iter:  20 11:47:23  -117.880881c -5.04  -3.26
iter:  21 11:48:22  -117.879656c -5.10  -3.29
iter:  22 11:49:20  -117.882945c -5.09  -3.40
iter:  23 11:50:19  -117.879241c -5.37  -3.41
iter:  24 11:51:20  -117.878729c -5.84  -3.45
iter:  25 11:52:20  -117.879641c -5.79  -3.70
iter:  26 11:53:21  -117.878686c -5.71  -3.75
iter:  27 11:54:20  -117.878759c -5.99  -3.99
iter:  28 11:55:19  -117.878627c -6.56  -4.10c
iter:  29 11:56:11  -117.878316c -6.68  -4.20c
iter:  30 11:57:08  -117.878716c -7.08  -4.31c
iter:  31 11:58:10  -117.878371c -6.99  -4.25c
iter:  32 11:59:12  -117.878402c -7.40c -4.38c

Converged after 32 iterations.

Dipole moment: (-3.855638, 0.170945, 0.281007) |e|*Ang

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

Kinetic:       -191.577153
Potential:      +16.201138
External:        +0.000000
XC:             +61.713921
Entropy (-ST):   -2.324934
Local:           -3.053841
--------------------------
Free energy:   -119.040869
Extrapolated:  -117.878402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31414    1.44702
  0   307     -0.26559    1.23382
  0   308     -0.24787    1.14854
  0   309     -0.20879    0.95424

  1   306     -0.25386    1.17769
  1   307     -0.22523    1.03641
  1   308     -0.21966    1.00856
  1   309     -0.19948    0.90792


Fermi level: -0.21795

No gap

Forces in eV/Ang:
  0 Au    0.12198    0.30285   -0.53831
  1 Pd   -0.01618   -0.00587    0.14755
  2 Pd    0.15850    0.15440    0.22509
  3 Pd    0.29002    0.40717    0.08521
  4 Pd   -0.13162    0.26516    0.19426
  5 Pd   -0.14150   -0.10996    0.02515
  6 Pd   -0.02327   -0.03014    0.05865
  7 Pd    0.00058    0.12302    0.31679
  8 Pd    0.01712    0.00664   -0.26060
  9 Pd   -0.00222    0.00984    0.08982
 10 Pd    0.08054   -0.19443   -0.03548
 11 Au    0.18321    0.00023   -0.53456
 12 Au   -0.16808   -0.21094    0.28159
 13 Pd   -0.13278   -0.40871   -0.08387
 14 Pd   -0.10347   -0.25807    0.17871
 15 Au   -0.00848    0.15670    0.19050
 16 Pd   -0.14733    0.03140    0.21467
 17 Pd   -0.11517   -0.12149    0.27293
 18 Pd    0.00453   -0.00189    0.08137
 19 Pd   -0.00236   -0.01993    0.10161
 20 Pd   -0.00049   -0.00086   -1.16737
 21 Pd   -0.08986    0.07296    0.07729
 22 Au   -0.00028    0.00096   -0.34296
 23 Pd   -0.14994   -0.26739    0.09124
 24 Pd   -0.27237    0.13318    0.32835
 25 Pd    0.12739    0.13293    0.06890
 26 Pd    0.13461   -0.13559    0.05096
 27 Pd    0.02560   -0.14690    0.17201
 28 Pd   -0.00087    0.00039    0.05219
 29 Pd   -0.01177   -0.00248   -0.22320
 30 Pd    0.00635    0.01742   -0.24706
 31 Au   -0.12419   -0.11543   -0.39753
 32 Au   -0.17523    0.00254   -0.52604
 33 Pd    0.12501    0.26303    0.07188
 34 Pd    0.12681   -0.13492    0.21175
 35 Au    0.16188   -0.17449    0.02645
 36 Pd    0.01810    0.12786    0.20589
 37 Pd    0.13222    0.14665    0.32626
 38 Pd    0.12573    0.00255    0.31344
 39 Pd   -0.01420    0.00341    0.09664
 40 Pd    0.00326   -0.02129   -0.22567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.000407    0.030285    9.946169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992038    2.004861   10.014755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004059    2.020888   12.027956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.022659    0.040717   12.013969    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975047    0.026516   14.030321    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979507    1.994452   14.013410    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985882    2.002433   16.022208    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993714    0.012302   16.048022    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989921    0.000664   17.995730    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993434    2.006432   18.030772    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996263    3.991452    9.996452    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011978    6.016366    9.946544    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971401    5.995248   12.033606    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980379    3.970023   11.997061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977862    3.985088   14.028765    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992808    6.032012   14.029944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973476    6.019482   16.037809    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982140    3.998746   16.043635    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988663    4.010706   18.029927    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993420    6.014349   18.031950    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993608    4.010809   19.910500    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990118    0.007296   10.007729    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982734    2.005543    9.965704    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984110    1.978709   12.014571    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.955524    0.013318   12.038283    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011843    0.013293   14.017785    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996223    1.991888   14.015991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001664    1.990757   16.033543    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982674    0.000039   16.021562    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997927   -0.000248   17.999470    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983396    2.007189   17.997083    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.986685    3.999351    9.960247    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965239    6.016596    9.947396    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011605    6.042646   12.012635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995443    3.997403   12.026622    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015291    3.993445   14.013539    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984572    6.029128   14.031484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012326    6.031007   16.048968    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995335    4.011150   16.047686    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997684    4.011236   18.031453    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983088    6.014213   17.999222    ( 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 12:00:44  -155.693730  -1.17
iter:   2 12:01:46  -314.179915  -0.11  -1.42
iter:   3 12:02:45  -133.267882  -1.00  -1.04
iter:   4 12:03:46  -120.169037  -1.71  -1.77
iter:   5 12:04:45  -118.657854  -2.31  -2.13
iter:   6 12:05:46  -118.529784  -2.85  -2.29
iter:   7 12:06:46  -118.462319c -3.27  -2.35
iter:   8 12:07:46  -118.280363c -3.66  -2.41
iter:   9 12:08:46  -118.211706c -3.27  -2.60
iter:  10 12:09:45  -118.201029c -3.89  -2.84
iter:  11 12:10:44  -118.194076c -4.38  -2.96
iter:  12 12:11:42  -118.195182c -4.40  -3.03
iter:  13 12:12:41  -118.192574c -4.68  -3.16
iter:  14 12:13:41  -118.193080c -5.10  -3.15
iter:  15 12:14:43  -118.189540c -5.06  -3.37
iter:  16 12:15:43  -118.188939c -5.19  -3.48
iter:  17 12:16:43  -118.190009c -5.45  -3.59
iter:  18 12:17:44  -118.189592c -5.98  -3.74
iter:  19 12:18:45  -118.190114c -6.19  -3.83
iter:  20 12:19:48  -118.190194c -6.24  -3.91
iter:  21 12:20:50  -118.190668c -6.15  -4.00
iter:  22 12:21:55  -118.189811c -6.62  -4.05c
iter:  23 12:22:56  -118.190783c -6.86  -4.08c
iter:  24 12:23:58  -118.190184c -6.87  -4.06c
iter:  25 12:25:01  -118.189909c -6.78  -4.22c
iter:  26 12:26:03  -118.189877c -6.96  -4.38c
iter:  27 12:27:03  -118.190056c -7.29  -4.48c
iter:  28 12:28:06  -118.190149c -7.51c -4.72c

Converged after 28 iterations.

Dipole moment: (-3.752289, -6.432749, 0.282093) |e|*Ang

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

Kinetic:       -200.932357
Potential:      +24.383142
External:        +0.000000
XC:             +62.577237
Entropy (-ST):   -2.325512
Local:           -3.055415
--------------------------
Free energy:   -119.352905
Extrapolated:  -118.190149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31346    1.41622
  0   307     -0.26920    1.21822
  0   308     -0.25262    1.13800
  0   309     -0.21271    0.93942

  1   306     -0.26208    1.18407
  1   307     -0.23260    1.03876
  1   308     -0.22385    0.99505
  1   309     -0.20195    0.88603


Fermi level: -0.22484

No gap

Forces in eV/Ang:
  0 Au    0.03119   -0.00646   -0.08271
  1 Pd   -0.00189   -0.01305   -0.02974
  2 Pd   -0.08790   -0.09965   -0.01184
  3 Pd   -0.11879   -0.09802   -0.00583
  4 Pd    0.02058    0.00850    0.06944
  5 Pd    0.01623   -0.00560    0.20690
  6 Pd    0.00797    0.00333    0.08932
  7 Pd   -0.00298    0.02697    0.11981
  8 Pd   -0.01276    0.02309   -0.07467
  9 Pd   -0.00792   -0.12677    0.02463
 10 Pd    0.01312   -0.03018   -0.01754
 11 Au   -0.03861    0.04673   -0.10596
 12 Au    0.04066    0.14906   -0.14926
 13 Pd    0.07314    0.07229    0.01165
 14 Pd    0.01601   -0.02587    0.22668
 15 Au    0.02938   -0.00929    0.10569
 16 Pd    0.02337   -0.00540    0.03386
 17 Pd    0.02135   -0.01192    0.05175
 18 Pd   -0.12900   -0.01739    0.01939
 19 Pd   -0.01139    0.12471   -0.01923
 20 Pd   -0.00544   -0.00631   -0.60216
 21 Pd   -0.01322    0.05583   -0.02695
 22 Au   -0.01479   -0.00137   -0.11003
 23 Pd    0.09008    0.07528   -0.01262
 24 Pd    0.11402    0.02300   -0.08658
 25 Pd   -0.01898    0.03172    0.22317
 26 Pd    0.00061    0.00088    0.12738
 27 Pd   -0.00734    0.01868    0.03235
 28 Pd    0.00092    0.03137    0.02591
 29 Pd    0.01334    0.01705   -0.01131
 30 Pd    0.01325   -0.01253   -0.07097
 31 Au   -0.00685   -0.07257   -0.10360
 32 Au    0.01917    0.03838   -0.17231
 33 Pd   -0.01342   -0.07333   -0.01008
 34 Pd   -0.09118   -0.06313   -0.07173
 35 Au   -0.03055    0.00334    0.10759
 36 Pd   -0.02539   -0.00544    0.19144
 37 Pd   -0.02793   -0.03628    0.03968
 38 Pd   -0.00867   -0.02405    0.11252
 39 Pd    0.12750   -0.01449   -0.02606
 40 Pd    0.01169    0.00770   -0.01081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006851    0.036188    9.924347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991453    2.003162   10.014431    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996979    2.012305   12.031496    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014765    0.037905   12.015147    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974620    0.033386   14.042959    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978339    1.991353   14.038856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986329    2.002169   16.034247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993369    0.018260   16.069422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988763    0.003588   17.981000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992432    1.991398   18.035716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999618    3.983532    9.993559    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011373    6.021993    9.922007    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972587    6.008528   12.021860    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986250    3.969706   11.996613    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977505    3.976284   14.059977    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.996156    6.034351   14.046860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973039    6.019525   16.046617    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982168    3.994632   16.055880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973243    4.008572   18.034055    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991998    6.028913   18.031878    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992943    4.010031   19.812313    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986546    0.015621   10.006191    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.980948    2.005399    9.944902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991639    1.981868   12.015065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963235    0.019021   12.035108    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012369    0.020041   14.046153    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999265    1.989003   14.032439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001345    1.989765   16.041228    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982765    0.003822   16.025829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999273    0.001749   17.993187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985130    2.006066   17.983097    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.983122    3.988075    9.939016    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.963680    6.021270    9.915065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012748    6.039624   12.013008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987271    3.986833   12.022662    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015186    3.989999   14.027066    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981917    6.031294   14.059056    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011882    6.029876   16.060938    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997065    4.008313   16.068136    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012709    4.009568   18.030450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984566    6.014670   17.992945    ( 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 12:29:37  -134.537843  -1.60
iter:   2 12:30:38  -208.576856  -0.77  -1.63
iter:   3 12:31:40  -126.756222  -1.49  -1.25
iter:   4 12:32:42  -119.039782  -2.03  -1.89
iter:   5 12:33:44  -118.456310  -2.72  -2.32
iter:   6 12:34:48  -118.379906  -3.34  -2.52
iter:   7 12:35:51  -118.380427c -3.41  -2.65
iter:   8 12:36:53  -118.345188c -3.75  -2.66
iter:   9 12:37:55  -118.311476c -3.90  -2.72
iter:  10 12:38:56  -118.294274c -4.52  -2.88
iter:  11 12:39:56  -118.285123c -4.54  -3.03
iter:  12 12:40:59  -118.280837c -4.65  -3.22
iter:  13 12:42:01  -118.287005c -5.27  -3.35
iter:  14 12:43:01  -118.280474c -5.00  -3.31
iter:  15 12:44:01  -118.281344c -5.25  -3.24
iter:  16 12:45:01  -118.279218c -5.58  -3.58
iter:  17 12:46:03  -118.279493c -5.66  -3.58
iter:  18 12:47:05  -118.279625c -5.95  -3.86
iter:  19 12:48:08  -118.279622c -6.23  -4.01c
iter:  20 12:49:11  -118.280267c -6.32  -4.10c
iter:  21 12:50:12  -118.279160c -6.59  -4.05c
iter:  22 12:51:15  -118.279668c -6.89  -4.10c
iter:  23 12:52:20  -118.279528c -7.08  -4.31c
iter:  24 12:53:22  -118.279566c -7.07  -4.34c
iter:  25 12:54:24  -118.279565c -7.28  -4.39c
iter:  26 12:55:27  -118.279638c -7.58c -4.56c

Converged after 26 iterations.

Dipole moment: (-3.586481, -8.499246, 0.276086) |e|*Ang

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

Kinetic:       -202.623422
Potential:      +25.755232
External:        +0.000000
XC:             +62.792690
Entropy (-ST):   -2.315949
Local:           -3.046163
--------------------------
Free energy:   -119.437613
Extrapolated:  -118.279638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31529    1.39317
  0   307     -0.27716    1.22119
  0   308     -0.26113    1.14377
  0   309     -0.21840    0.93123

  1   306     -0.26463    1.16085
  1   307     -0.23812    1.02968
  1   308     -0.22666    0.97243
  1   309     -0.20793    0.87934


Fermi level: -0.23218

No gap

Forces in eV/Ang:
  0 Au   -0.00938   -0.01037   -0.05448
  1 Pd   -0.00284   -0.00745    0.00022
  2 Pd   -0.03424   -0.01369   -0.00063
  3 Pd   -0.02829   -0.06483    0.03849
  4 Pd    0.03688   -0.06569    0.03147
  5 Pd    0.02912    0.00471    0.04309
  6 Pd    0.01809    0.00571    0.06699
  7 Pd   -0.00464   -0.02682    0.00608
  8 Pd   -0.05077    0.00757    0.03125
  9 Pd    0.00192   -0.15402   -0.05294
 10 Pd   -0.00068    0.00151    0.03385
 11 Au   -0.00099    0.00039   -0.02373
 12 Au   -0.02060   -0.00984   -0.01960
 13 Pd    0.00643    0.08071    0.04650
 14 Pd    0.00427    0.07633   -0.01150
 15 Au   -0.02415   -0.01530    0.00602
 16 Pd    0.04831   -0.00832    0.00084
 17 Pd    0.03109    0.01821    0.09514
 18 Pd   -0.15367   -0.00517   -0.06335
 19 Pd   -0.01001    0.15620   -0.10005
 20 Pd    0.00033   -0.00072   -0.14436
 21 Pd   -0.00269    0.01822    0.01191
 22 Au    0.01021   -0.01407   -0.06806
 23 Pd    0.02756    0.01859    0.03457
 24 Pd    0.03473   -0.03960   -0.05774
 25 Pd   -0.02704   -0.00923    0.02342
 26 Pd   -0.02636    0.03639    0.05515
 27 Pd   -0.01100    0.05518    0.03259
 28 Pd    0.00625    0.00216    0.03286
 29 Pd    0.04847    0.01082    0.06157
 30 Pd    0.00116   -0.04920    0.03941
 31 Au   -0.00317    0.01312   -0.04427
 32 Au    0.00190    0.00610   -0.03576
 33 Pd    0.01551   -0.03700   -0.02136
 34 Pd    0.00075    0.05405   -0.03342
 35 Au   -0.01042    0.02130    0.05098
 36 Pd    0.02333   -0.03681   -0.00576
 37 Pd   -0.04151   -0.04676    0.01173
 38 Pd   -0.03745   -0.00423   -0.00247
 39 Pd    0.15440   -0.01427   -0.09507
 40 Pd    0.00895    0.04678    0.05234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.008077    0.038591    9.907970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990820    2.001754   10.015553    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992144    2.009769   12.034010    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011558    0.032034   12.021106    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978285    0.028508   14.051503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980744    1.990384   14.050523    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988603    2.002613   16.046208    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992690    0.017110   16.077644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982018    0.005300   17.979619    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992434    1.967952   18.030667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000939    3.980369    9.997021    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.012555    6.023341    9.909040    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.968846    6.008633   12.018832    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987387    3.976912   12.001903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977161    3.982160   14.067075    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993714    6.034135   14.053043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978066    6.018699   16.050451    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985314    3.995097   16.073250    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949714    4.007392   18.027396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990347    6.052454   18.019632    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992829    4.009750   19.761681    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984663    0.020487   10.008000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981865    2.003541    9.928537    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.995776    1.982900   12.020404    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967378    0.016229   12.029455    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009977    0.021443   14.056276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997596    1.992007   14.043811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000042    1.995563   16.048602    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983594    0.004976   16.031504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005803    0.003598   17.997995    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985731    1.999537   17.983059    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.980906    3.986276    9.925219    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962182    6.023160    9.898805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016021    6.036190   12.010880    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986491    3.990375   12.019074    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015086    3.990600   14.037029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984488    6.028009   14.066278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007419    6.024686   16.067801    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993580    4.007130   16.075000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036167    4.007353   18.018599    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986098    6.020701   17.996532    ( 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 12:56:59  -124.028211  -2.09
iter:   2 12:58:01  -160.282432  -1.24  -1.86
iter:   3 12:59:04  -121.809184  -1.90  -1.45
iter:   4 13:00:06  -118.443492  -2.40  -2.04
iter:   5 13:01:07  -118.348933  -3.22  -2.66
iter:   6 13:05:05  -118.352563c -4.01  -2.86
iter:   7 13:06:06  -118.328248c -4.30  -2.86
iter:   8 13:07:07  -118.340002c -4.30  -3.05
iter:   9 13:08:06  -118.313737c -4.59  -2.95
iter:  10 13:09:08  -118.314879c -5.18  -3.36
iter:  11 13:10:09  -118.309927c -5.11  -3.39
iter:  12 13:11:10  -118.311850c -5.54  -3.52
iter:  13 13:12:10  -118.311011c -5.58  -3.66
iter:  14 13:13:11  -118.311258c -5.96  -3.78
iter:  15 13:14:10  -118.310708c -5.98  -3.92
iter:  16 13:15:11  -118.310480c -6.15  -4.10c
iter:  17 13:16:12  -118.311094c -6.69  -4.18c
iter:  18 13:17:12  -118.310290c -6.89  -4.14c
iter:  19 13:18:15  -118.310581c -7.17  -4.23c
iter:  20 13:19:14  -118.310669c -6.99  -4.31c
iter:  21 13:20:15  -118.310637c -7.15  -4.44c
iter:  22 13:21:15  -118.310732c -7.49c -4.58c

Converged after 22 iterations.

Dipole moment: (-3.321287, -8.432495, 0.268236) |e|*Ang

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

Kinetic:       -203.465306
Potential:      +26.410794
External:        +0.000000
XC:             +62.939254
Entropy (-ST):   -2.305201
Local:           -3.042872
--------------------------
Free energy:   -119.463332
Extrapolated:  -118.310732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32200    1.39262
  0   307     -0.28299    1.21637
  0   308     -0.26860    1.14686
  0   309     -0.22363    0.92320

  1   306     -0.26812    1.14450
  1   307     -0.24296    1.01974
  1   308     -0.23037    0.95677
  1   309     -0.21230    0.86721


Fermi level: -0.23902

No gap

Forces in eV/Ang:
  0 Au   -0.00139   -0.03010    0.00222
  1 Pd    0.00470    0.00272    0.04572
  2 Pd   -0.00811   -0.00660    0.01624
  3 Pd   -0.01661   -0.03140    0.00440
  4 Pd   -0.00979   -0.01500   -0.00506
  5 Pd   -0.00876    0.02458   -0.01262
  6 Pd    0.00528    0.01472   -0.02755
  7 Pd    0.02045   -0.01555   -0.07259
  8 Pd   -0.05392   -0.01131    0.07744
  9 Pd    0.00731   -0.06013   -0.01461
 10 Pd   -0.00046    0.01582    0.03626
 11 Au   -0.00870    0.00047    0.03084
 12 Au   -0.00211    0.00746   -0.03446
 13 Pd    0.01444    0.03306    0.01921
 14 Pd    0.01180    0.01597   -0.02571
 15 Au    0.01040   -0.02799   -0.02305
 16 Pd   -0.00878   -0.01004   -0.00488
 17 Pd   -0.00572    0.01122    0.06498
 18 Pd   -0.05795    0.00751   -0.02864
 19 Pd   -0.00600    0.05394   -0.02412
 20 Pd    0.00798    0.01172   -0.04663
 21 Pd   -0.00460    0.00190    0.02905
 22 Au   -0.00440    0.00491   -0.00364
 23 Pd    0.01066    0.02245    0.01024
 24 Pd    0.01505   -0.01714   -0.01349
 25 Pd    0.01260   -0.03422   -0.02464
 26 Pd    0.01075    0.00044   -0.00634
 27 Pd   -0.00287   -0.01232    0.00500
 28 Pd   -0.01698   -0.02450   -0.01570
 29 Pd    0.05325   -0.00117    0.06202
 30 Pd   -0.00585   -0.05131    0.07974
 31 Au    0.00222    0.00660    0.01465
 32 Au    0.00399   -0.00080    0.00787
 33 Pd    0.00265   -0.01965   -0.01366
 34 Pd   -0.01746    0.01816   -0.02974
 35 Au   -0.01698    0.03169   -0.01215
 36 Pd   -0.00295    0.00188   -0.03099
 37 Pd    0.00882    0.01630   -0.02324
 38 Pd    0.00735    0.01825   -0.07372
 39 Pd    0.05358   -0.00299   -0.01126
 40 Pd    0.00473    0.05163    0.05315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.008656    0.036040    9.902701    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991221    2.001691   10.021819    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989918    2.008188   12.037143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008785    0.027177   12.023212    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977668    0.026191   14.053685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979921    1.992978   14.052793    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989781    2.004526   16.046090    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995115    0.015326   16.071760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973598    0.004400   17.988076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993314    1.954269   18.028012    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001456    3.981002   10.002235    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011966    6.023967    9.908070    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.967524    6.009896   12.013646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989552    3.982142   12.005411    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978410    3.984751   14.067125    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994614    6.030872   14.052589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977866    6.017284   16.051431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985140    3.996259   16.086448    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936262    4.007975   18.022541    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989139    6.065337   18.013908    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993785    4.011137   19.737942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983350    0.022332   10.012148    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981435    2.003732    9.922864    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998199    1.985733   12.023087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970187    0.013870   12.026788    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011240    0.017924   14.056864    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998917    1.992420   14.046439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999402    1.995066   16.051534    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981631    0.002303   16.031085    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014105    0.003961   18.006355    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985213    1.991500   17.992170    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.980333    3.986017    9.922356    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962014    6.023708    9.893822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.017346    6.033160   12.008780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983912    3.992811   12.014608    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.013142    3.994344   14.038428    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984610    6.027782   14.065561    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007690    6.025730   16.067454    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993978    4.009050   16.068612    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049014    4.006394   18.014548    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987122    6.028628   18.003483    ( 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 13:22:56  -118.389354  -2.81
iter:   2 13:23:58  -118.517239  -3.40  -2.84
iter:   3 13:24:59  -118.462405c -3.59  -2.51
iter:   4 13:26:01  -118.330870c -4.34  -2.66
iter:   5 13:27:01  -118.326475c -4.87  -3.27
iter:   6 13:28:01  -118.324194c -5.13  -3.39
iter:   7 13:29:03  -118.322368c -5.10  -3.51
iter:   8 13:30:06  -118.322064c -5.37  -3.75
iter:   9 13:31:07  -118.322288c -5.78  -3.87
iter:  10 13:32:08  -118.322861c -5.89  -3.97
iter:  11 13:33:10  -118.321345c -6.22  -4.11c
iter:  12 13:34:11  -118.322671c -6.27  -3.88
iter:  13 13:35:13  -118.322235c -6.69  -4.29c
iter:  14 13:36:14  -118.322372c -6.86  -4.42c
iter:  15 13:37:13  -118.322247c -7.03  -4.52c
iter:  16 13:38:13  -118.322275c -7.42c -4.66c

Converged after 16 iterations.

Dipole moment: (-3.115826, -7.573061, 0.262830) |e|*Ang

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

Kinetic:       -204.081186
Potential:      +26.942510
External:        +0.000000
XC:             +63.002133
Entropy (-ST):   -2.300357
Local:           -3.035554
--------------------------
Free energy:   -119.472453
Extrapolated:  -118.322275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32694    1.39759
  0   307     -0.28561    1.21093
  0   308     -0.27261    1.14805
  0   309     -0.22634    0.91795

  1   306     -0.27159    1.14306
  1   307     -0.24645    1.01830
  1   308     -0.23371    0.95467
  1   309     -0.21480    0.86099


Fermi level: -0.24279

No gap

Forces in eV/Ang:
  0 Au   -0.00296   -0.00292    0.00553
  1 Pd   -0.00387    0.00316    0.04092
  2 Pd    0.00259    0.00435    0.00232
  3 Pd    0.00412    0.00236    0.01001
  4 Pd   -0.00563   -0.01086   -0.00709
  5 Pd    0.00367    0.01632   -0.02173
  6 Pd   -0.01633   -0.01996   -0.00304
  7 Pd   -0.00312   -0.00487   -0.02795
  8 Pd   -0.01734   -0.00311    0.02388
  9 Pd   -0.00187   -0.02785   -0.00328
 10 Pd    0.00320    0.00064    0.01423
 11 Au    0.00258   -0.00606    0.02163
 12 Au   -0.00082   -0.00104    0.00178
 13 Pd   -0.00135   -0.00039    0.00172
 14 Pd    0.00888    0.01135   -0.03206
 15 Au   -0.00923   -0.01714   -0.01235
 16 Pd   -0.01535    0.01729   -0.00550
 17 Pd    0.00297    0.00769    0.02565
 18 Pd   -0.02199    0.00078   -0.00269
 19 Pd    0.00086    0.02471   -0.00257
 20 Pd    0.00250    0.01028   -0.00656
 21 Pd   -0.00300    0.00007    0.02008
 22 Au    0.00500   -0.00114    0.01189
 23 Pd   -0.00089   -0.00235    0.01517
 24 Pd   -0.00572    0.00348   -0.00491
 25 Pd    0.00907   -0.00658   -0.04507
 26 Pd   -0.00673    0.00063   -0.01908
 27 Pd    0.01719   -0.01525   -0.01056
 28 Pd    0.00372   -0.00043   -0.00621
 29 Pd    0.02127   -0.00948    0.03014
 30 Pd    0.00207   -0.01706    0.02681
 31 Au   -0.00464    0.00522    0.01170
 32 Au   -0.00459   -0.00099    0.00309
 33 Pd    0.00309    0.00419   -0.01168
 34 Pd   -0.00290    0.00155   -0.00236
 35 Au   -0.00414   -0.00410   -0.00032
 36 Pd    0.00562    0.00048   -0.03994
 37 Pd    0.01911    0.01539    0.00177
 38 Pd   -0.00216   -0.00026   -0.02455
 39 Pd    0.02880    0.00554   -0.00223
 40 Pd   -0.00456    0.01850    0.02387

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.409    17.409   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.713    87.713   1.1% |
Hamiltonian:                                13.088     0.058   0.0% |
 Atomic:                                     2.704     1.672   0.0% |
  XC Correction:                             1.032     1.032   0.0% |
 Calculate atomic Hamiltonians:              6.770     6.770   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.500     3.500   0.0% |
LCAO initialization:                        82.740     0.465   0.0% |
 LCAO eigensolver:                           7.556     0.001   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.468     0.468   0.0% |
  Potential matrix:                          6.910     6.910   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              72.688    72.688   0.9% |
 Set positions (LCAO WFS):                   2.030     0.490   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.024     1.024   0.0% |
  ST tci:                                    0.395     0.395   0.0% |
  mktci:                                     0.118     0.118   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                7702.495   224.933   2.8% ||
 Davidson:                                6589.061  1424.521  17.9% |------|
  Apply H:                                 498.344   487.871   6.1% |-|
   HMM T:                                   10.473    10.473   0.1% |
  Subspace diag:                          1143.777     0.035   0.0% |
   calc_h_matrix:                          723.330   213.383   2.7% ||
    Apply H:                               509.947   499.097   6.3% |--|
     HMM T:                                 10.850    10.850   0.1% |
   diagonalize:                             92.524    92.524   1.2% |
   rotate_psi:                             327.889   327.889   4.1% |-|
  calc. matrices:                         2333.067  1335.726  16.8% |------|
   Apply H:                                997.341   976.456  12.3% |----|
    HMM T:                                  20.885    20.885   0.3% |
  diagonalize:                             520.502   520.502   6.5% |--|
  rotate_psi:                              668.849   668.849   8.4% |--|
 Density:                                  494.448     0.007   0.0% |
  Atomic density matrices:                   1.552     1.552   0.0% |
  Mix:                                     206.404   206.404   2.6% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          286.347   286.341   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              366.572     1.458   0.0% |
  Atomic:                                   62.142    37.569   0.5% |
   XC Correction:                           24.573    24.573   0.3% |
  Calculate atomic Hamiltonians:           150.622   150.622   1.9% ||
  Communicate:                               0.083     0.083   0.0% |
  Poisson:                                  14.971    14.971   0.2% |
  XC 3D grid:                              137.295   137.295   1.7% ||
 Orthonormalize:                            27.482     0.003   0.0% |
  calc_s_matrix:                             4.323     4.323   0.1% |
  inverse-cholesky:                          3.116     3.116   0.0% |
  projections:                              13.348    13.348   0.2% |
  rotate_psi_s:                              6.692     6.692   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.555    42.555   0.5% |
-------------------------------------------------------------------
Total:                                              7946.593 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 13:38:31 2023
