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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 11:26:03 2023
Arch:   x86_64
Pid:    32320
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.07 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        Au       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 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  -152.121966
iter:   2 11:29:37  -143.424548  -1.28  -1.21
iter:   3 11:30:35  -145.606486  -1.58  -1.26
iter:   4 11:31:34  -160.559524  -1.11  -1.26
iter:   5 11:32:31  -141.237164  -0.69  -1.24
iter:   6 11:33:29  -129.915693  -1.27  -1.54
iter:   7 11:34:26  -120.711678  -1.62  -1.77
iter:   8 11:35:24  -119.549908  -2.29  -1.83
iter:   9 11:36:23  -119.417980  -2.25  -1.89
iter:  10 11:37:21  -118.175037  -2.39  -1.94
iter:  11 11:38:19  -117.799803  -2.50  -2.10
iter:  12 11:39:17  -117.692294  -2.74  -2.20
iter:  13 11:40:15  -117.621487c -3.61  -2.23
iter:  14 11:41:12  -117.663918c -3.13  -2.28
iter:  15 11:42:10  -117.454581c -3.28  -2.28
iter:  16 11:43:08  -117.575028c -3.41  -2.48
iter:  17 11:44:06  -117.412708c -3.87  -2.45
iter:  18 11:45:04  -117.384309c -3.98  -2.67
iter:  19 11:46:02  -117.378573c -3.79  -2.93
iter:  20 11:47:00  -117.379017c -4.61  -3.37
iter:  21 11:47:57  -117.378253c -5.29  -3.43
iter:  22 11:48:56  -117.379540c -5.47  -3.49
iter:  23 11:49:54  -117.378164c -5.36  -3.43
iter:  24 11:50:47  -117.377972c -5.90  -3.56
iter:  25 11:51:46  -117.377790c -5.99  -3.65
iter:  26 11:52:51  -117.377647c -5.93  -3.76
iter:  27 11:53:54  -117.377665c -6.11  -3.90
iter:  28 11:54:58  -117.377465c -6.16  -3.96
iter:  29 11:56:00  -117.377616c -6.84  -3.98
iter:  30 11:56:58  -117.377586c -6.64  -4.05c
iter:  31 11:57:57  -117.377603c -6.70  -4.03c
iter:  32 11:58:55  -117.377665c -6.94  -4.19c
iter:  33 11:59:54  -117.377683c -7.01  -4.26c
iter:  34 12:00:52  -117.377726c -7.17  -4.34c
iter:  35 12:01:49  -117.377637c -7.28  -4.45c
iter:  36 12:02:47  -117.377686c -7.21  -4.27c
iter:  37 12:03:45  -117.377696c -7.93c -4.78c

Converged after 37 iterations.

Dipole moment: (-3.827373, -0.062923, 0.227065) |e|*Ang

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

Kinetic:       -186.396309
Potential:      +14.035632
External:        +0.000000
XC:             +59.202824
Entropy (-ST):   -2.261089
Local:           -3.089298
--------------------------
Free energy:   -118.508241
Extrapolated:  -117.377696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26537    1.44349
  0   307     -0.22467    1.26650
  0   308     -0.20027    1.14994
  0   309     -0.17540    1.02671

  1   306     -0.19102    1.10447
  1   307     -0.17294    1.01441
  1   308     -0.16494    0.97442
  1   309     -0.15650    0.93236


Fermi level: -0.17005

No gap

Forces in eV/Ang:
  0 Pd   -0.06969    0.04944    0.03265
  1 Au   -0.18574   -0.00332   -0.47844
  2 Pd   -0.17399    0.10090   -0.11605
  3 Pd    0.11383   -0.16728   -0.08579
  4 Au    0.18398    0.00399   -0.18119
  5 Pd    0.13463    0.14101   -0.00955
  6 Au    0.12993    0.11517    0.08673
  7 Pd    0.25118   -0.00081    0.16996
  8 Pd    0.04157   -0.01178    0.07567
  9 Pd    0.25704   -0.07691    0.21012
 10 Pd   -0.07336   -0.03781    0.06255
 11 Pd    0.13805   -0.00166    0.11598
 12 Au   -0.01769   -0.15360   -0.28328
 13 Pd   -0.00108    0.16481    0.02474
 14 Pd    0.03279   -0.00207   -0.03157
 15 Pd    0.26969   -0.16750    0.11393
 16 Pd   -0.06119   -0.07366   -0.04884
 17 Pd    0.28362   -0.02663   -0.28079
 18 Au   -0.24726    0.00082    0.73867
 19 Au    0.16409    0.25844    0.57312
 20 Pd    0.05345   -0.05181   -0.94884
 21 Pd    0.07015   -0.21932    0.04472
 22 Pd    0.14146    0.00832    0.11691
 23 Au    0.21482   -0.01087    0.06590
 24 Pd   -0.11554   -0.00032   -0.24067
 25 Pd   -0.14724   -0.13382    0.01550
 26 Pd   -0.15015    0.27444   -0.13399
 27 Pd   -0.07978    0.08236    0.06966
 28 Au   -0.34714   -0.17403    0.29935
 29 Pd   -0.03543    0.10356   -0.08339
 30 Pd   -0.22207    0.03869    0.06352
 31 Pd    0.07384    0.22002    0.06819
 32 Pd   -0.12975   -0.01126    0.11125
 33 Pd    0.01895    0.02491   -0.05400
 34 Pd    0.00185    0.00864   -0.07288
 35 Pd   -0.00423    0.12734    0.11471
 36 Pd   -0.28672   -0.27754   -0.06543
 37 Pd    0.06109   -0.07135   -0.05403
 38 Pd   -0.25845    0.13753    0.03679
 39 Pd    0.09053   -0.14884    0.04538
 40 Pd   -0.10921   -0.03742   -0.06910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981240    0.004944   10.003265    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.975083    2.005115    9.952156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970810    2.015537   11.993843    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005039   -0.016728   11.996868    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006607    0.000399   13.992776    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007119    2.019548   14.009940    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001202    2.016964   16.025016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018775   -0.000081   16.033338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992366   -0.001178   18.029357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019361    1.997756   18.042802    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980873    4.007114   10.006255    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007461    6.016176   10.011598    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.986440    6.000982   11.977119    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993549    4.027376   12.007922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991489    4.010687   14.007737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020626    5.999592   14.022288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982090    6.008976   16.011458    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.022019    4.008232   15.988263    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.963483    4.010976   18.095657    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010066    6.042186   18.079101    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999001    4.005714   19.932353    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.006119   -0.021932   10.004472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996908    2.006279   10.011691    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.020586    2.004360   12.012037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971208   -0.000032   11.981381    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984380   -0.013382   14.012445    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967747    2.032891   13.997496    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991126    2.013683   16.023308    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.948048   -0.017403   16.046277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995561    0.010356   18.013450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960554    2.009317   18.028142    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006488    4.032897   10.006819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969787    6.015216   10.011125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000999    6.018833   12.000047    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982947    4.011758   11.998160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998680    4.023629   14.022365    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.954090    5.988588   14.004351    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005213    6.009207   16.010940    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956917    4.024647   16.020021    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008157    3.996010   18.026327    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971841    6.012601   18.014879    ( 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 12:05:11  -121.111110  -1.55
iter:   2 12:06:08  -127.423103  -1.76  -1.96
iter:   3 12:07:06  -119.870286  -2.09  -1.78
iter:   4 12:08:05  -117.888281  -2.71  -2.07
iter:   5 12:09:03  -117.866893  -3.12  -2.44
iter:   6 12:10:00  -117.691123c -3.41  -2.44
iter:   7 12:10:58  -117.639207c -3.58  -2.70
iter:   8 12:11:55  -117.631744c -3.89  -2.89
iter:   9 12:12:53  -117.626253c -4.44  -3.00
iter:  10 12:13:53  -117.624991c -4.80  -3.12
iter:  11 12:14:51  -117.622963c -4.71  -3.19
iter:  12 12:15:51  -117.623720c -4.87  -3.38
iter:  13 12:16:50  -117.623720c -5.48  -3.43
iter:  14 12:17:49  -117.623068c -5.38  -3.51
iter:  15 12:18:46  -117.622807c -5.35  -3.63
iter:  16 12:19:47  -117.622394c -5.69  -3.79
iter:  17 12:20:45  -117.622340c -6.13  -3.82
iter:  18 12:21:44  -117.622268c -6.32  -3.89
iter:  19 12:22:43  -117.622204c -6.14  -3.94
iter:  20 12:23:41  -117.622174c -6.57  -3.93
iter:  21 12:24:40  -117.622129c -6.93  -4.09c
iter:  22 12:25:38  -117.622201c -6.78  -4.14c
iter:  23 12:26:37  -117.622184c -6.51  -4.25c
iter:  24 12:27:38  -117.622192c -7.21  -4.41c
iter:  25 12:28:36  -117.622200c -7.03  -4.56c
iter:  26 12:29:34  -117.622157c -7.62c -4.63c

Converged after 26 iterations.

Dipole moment: (-5.103539, 2.462274, 0.212798) |e|*Ang

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

Kinetic:       -192.812036
Potential:      +19.518922
External:        +0.000000
XC:             +59.899390
Entropy (-ST):   -2.264392
Local:           -3.096237
--------------------------
Free energy:   -118.754352
Extrapolated:  -117.622157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27413    1.43976
  0   307     -0.22929    1.24281
  0   308     -0.20854    1.14299
  0   309     -0.18164    1.00948

  1   306     -0.20204    1.11104
  1   307     -0.18350    1.01877
  1   308     -0.17419    0.97225
  1   309     -0.15829    0.89314


Fermi level: -0.17974

No gap

Forces in eV/Ang:
  0 Pd   -0.02164    0.01408   -0.00073
  1 Au    0.01262    0.01118   -0.16638
  2 Pd    0.04899    0.00852   -0.01940
  3 Pd    0.04109    0.04496   -0.08344
  4 Au   -0.06636   -0.02659    0.01615
  5 Pd    0.04641    0.00487   -0.10503
  6 Au   -0.04885    0.03854    0.11410
  7 Pd    0.00451   -0.03853    0.07700
  8 Pd    0.00815    0.01707   -0.01015
  9 Pd    0.08403   -0.07950    0.04175
 10 Pd   -0.02819   -0.03069   -0.05615
 11 Pd    0.08934   -0.01094   -0.01195
 12 Au   -0.03223    0.02782    0.02290
 13 Pd    0.06777   -0.07741   -0.05731
 14 Pd   -0.00172    0.02405    0.00593
 15 Pd    0.00033   -0.01413    0.02389
 16 Pd    0.06388   -0.06879    0.06244
 17 Pd   -0.03484    0.08847    0.17743
 18 Au   -0.21348    0.00844    0.19144
 19 Au    0.05414    0.16597    0.15281
 20 Pd    0.13070   -0.09081   -0.38821
 21 Pd   -0.00630   -0.05465   -0.02919
 22 Pd    0.03649    0.02709   -0.01395
 23 Au   -0.15097    0.02469   -0.13648
 24 Pd    0.02208   -0.06346    0.03325
 25 Pd   -0.00954   -0.00589   -0.00300
 26 Pd    0.03379   -0.01849    0.12720
 27 Pd    0.01759    0.01207   -0.03089
 28 Au    0.09906    0.08114   -0.12097
 29 Pd   -0.03687    0.06285    0.10120
 30 Pd   -0.08798    0.02853    0.02546
 31 Pd    0.00206    0.05354    0.03664
 32 Pd   -0.07893   -0.02329   -0.02755
 33 Pd    0.01982   -0.01507    0.01714
 34 Pd   -0.02987    0.04296   -0.02916
 35 Pd    0.01191   -0.01210   -0.07692
 36 Pd    0.01614    0.01693   -0.09466
 37 Pd   -0.10067   -0.05016    0.12582
 38 Pd    0.03002   -0.02883    0.10716
 39 Pd    0.08957   -0.03564   -0.00254
 40 Pd   -0.07241   -0.06021    0.05288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977272    0.007609   10.003841    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972809    2.006368    9.922816    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973069    2.018588   11.989200    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.012198   -0.014809   11.985277    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002499   -0.002660   13.991012    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.015327    2.022980   13.997345    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.998067    2.023848   16.040246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.024397   -0.004647   16.045873    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994171    0.000599   18.029692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.034491    1.986810   18.051989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976058    4.002724   10.000891    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020808    6.014851   10.012536    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.982276    6.001155   11.974084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001529    4.021574   12.001656    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991950    4.013486   14.007797    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026129    5.994530   14.027417    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988393    5.999360   16.017841    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.023652    4.018139   16.003525    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.933266    4.011990   18.133229    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.019783    6.067020   18.108757    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.015518    3.993942   19.867289    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.006797   -0.032829   10.001931    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004083    2.009646   10.012413    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.007112    2.007056   11.997257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971474   -0.007532   11.980431    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980270   -0.016789   14.012405    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968695    2.036269   14.009801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991586    2.016777   16.021073    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.952711   -0.011348   16.038059    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990489    0.019876   18.023710    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.945666    2.013470   18.032436    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008227    4.043677   10.012527    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957838    6.012237   10.010125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003723    6.017559   12.000977    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979457    4.017006   11.993241    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000001    4.024780   14.015607    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.950186    5.984964   13.991848    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994563    6.001839   16.024702    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.955225    4.024029   16.033420    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020569    3.988787   18.026947    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.961078    6.004732   18.019723    ( 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 12:31:00  -118.953907  -2.10
iter:   2 12:32:00  -119.055247  -2.17  -2.15
iter:   3 12:32:58  -118.576654  -2.77  -2.23
iter:   4 12:33:55  -117.819338  -3.27  -2.22
iter:   5 12:34:53  -117.705816  -4.10  -2.62
iter:   6 12:35:53  -117.695769c -4.10  -2.97
iter:   7 12:36:52  -117.690090c -4.48  -3.02
iter:   8 12:37:50  -117.684769c -4.36  -3.19
iter:   9 12:38:48  -117.684544c -4.92  -3.37
iter:  10 12:39:47  -117.684346c -5.20  -3.47
iter:  11 12:40:45  -117.685578c -5.41  -3.57
iter:  12 12:41:42  -117.684725c -5.61  -3.55
iter:  13 12:42:40  -117.684652c -5.83  -3.75
iter:  14 12:43:39  -117.684546c -6.23  -3.84
iter:  15 12:44:38  -117.684258c -5.82  -3.94
iter:  16 12:45:36  -117.684187c -6.29  -4.03c
iter:  17 12:46:33  -117.684091c -6.74  -4.09c
iter:  18 12:47:33  -117.684054c -6.85  -4.12c
iter:  19 12:48:29  -117.684005c -6.55  -4.27c
iter:  20 12:49:28  -117.683999c -7.37  -4.39c
iter:  21 12:50:26  -117.684040c -7.23  -4.45c
iter:  22 12:51:23  -117.684075c -7.37  -4.53c
iter:  23 12:52:21  -117.684129c -7.58c -4.61c

Converged after 23 iterations.

Dipole moment: (-5.588659, 2.819480, 0.200492) |e|*Ang

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

Kinetic:       -194.802845
Potential:      +21.057972
External:        +0.000000
XC:             +60.284704
Entropy (-ST):   -2.260711
Local:           -3.093604
--------------------------
Free energy:   -118.814484
Extrapolated:  -117.684129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27992    1.43227
  0   307     -0.23331    1.22568
  0   308     -0.21455    1.13500
  0   309     -0.18786    1.00240

  1   306     -0.20890    1.10716
  1   307     -0.19333    1.02975
  1   308     -0.18176    0.97188
  1   309     -0.16116    0.86964


Fermi level: -0.18738

No gap

Forces in eV/Ang:
  0 Pd   -0.00274   -0.00666   -0.00445
  1 Au    0.01300    0.00479   -0.11197
  2 Pd    0.04061   -0.01087    0.01708
  3 Pd   -0.04086    0.02276   -0.02812
  4 Au    0.04440    0.01837    0.04243
  5 Pd   -0.06307   -0.02545    0.03986
  6 Au    0.07662    0.04543    0.04710
  7 Pd   -0.06247    0.01979   -0.03957
  8 Pd   -0.04188    0.00640   -0.01465
  9 Pd   -0.01031   -0.08118   -0.08201
 10 Pd    0.00439    0.01105   -0.03427
 11 Pd    0.00596   -0.01640   -0.01089
 12 Au    0.07286    0.00001   -0.00873
 13 Pd   -0.03752   -0.01407   -0.06321
 14 Pd    0.01498   -0.01401    0.01411
 15 Pd   -0.05282    0.02673   -0.03032
 16 Pd    0.02238   -0.02821    0.08675
 17 Pd   -0.08938   -0.00264    0.17366
 18 Au   -0.12488    0.01662    0.03403
 19 Au   -0.02360    0.09801    0.03953
 20 Pd    0.12569   -0.08136   -0.02875
 21 Pd    0.00754    0.00813   -0.04330
 22 Pd   -0.01447    0.00342    0.00132
 23 Au    0.02715   -0.03876   -0.08254
 24 Pd   -0.01858    0.05923    0.03675
 25 Pd    0.00614    0.01806   -0.00685
 26 Pd    0.00198   -0.00782   -0.02995
 27 Pd   -0.02456   -0.01139   -0.05892
 28 Au    0.02715   -0.04975   -0.01790
 29 Pd    0.08067    0.03874    0.05145
 30 Pd   -0.04462   -0.04701    0.03891
 31 Pd   -0.00731   -0.00619   -0.03387
 32 Pd   -0.00887   -0.00612   -0.05952
 33 Pd   -0.02931    0.01264    0.04125
 34 Pd    0.00075   -0.05759    0.01195
 35 Pd    0.01638   -0.03030   -0.01203
 36 Pd    0.01849    0.02120    0.05650
 37 Pd    0.01821    0.02832    0.05703
 38 Pd    0.04269    0.02118   -0.00844
 39 Pd    0.07342    0.00628   -0.04315
 40 Pd   -0.05531    0.05846    0.01232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975218    0.007953   10.003667    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972611    2.007359    9.896498    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977861    2.018831   11.989109    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010176   -0.012299   11.977454    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007653   -0.001388   13.994646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.011029    2.021774   13.998017    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007224    2.032408   16.051635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019966   -0.003727   16.046120    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989831    0.001916   18.028420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.039711    1.972694   18.046101    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974582    4.002412    9.995220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026773    6.012372   10.012157    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989792    6.000348   11.970395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999547    4.018830   11.991893    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994140    4.012675   14.009383    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022955    5.995202   14.026022    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992917    5.992253   16.030416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.014748    4.020966   16.028496    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.906361    4.014386   18.154127    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.021032    6.088872   18.126762    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.036861    3.979669   19.836693    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008349   -0.036693    9.995984    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005484    2.011239   10.013475    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.007184    2.003102   11.982499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968615   -0.002714   11.983299    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978828   -0.016447   14.011633    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968410    2.037975   14.009447    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988254    2.016865   16.013437    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.955665   -0.016459   16.034792    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998569    0.028422   18.033020    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.933935    2.009263   18.039034    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008319    4.047746   10.010628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.952026    6.010424   10.003062    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001116    6.018836   12.006082    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978396    4.011687   11.992667    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002443    4.022137   14.012514    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.949554    5.984812   13.994293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993607    6.002480   16.036036    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958482    4.027216   16.037052    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034291    3.986315   18.022076    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950038    6.009124   18.022472    ( 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 12:53:48  -118.937230  -2.43
iter:   2 12:54:46  -133.636400  -1.80  -2.16
iter:   3 12:55:44  -119.059444  -2.28  -1.65
iter:   4 12:58:52  -117.838792  -2.86  -2.23
iter:   5 12:59:59  -117.725915  -3.51  -2.71
iter:   6 13:01:04  -117.723774c -4.44  -3.04
iter:   7 13:02:09  -117.716215c -4.81  -3.11
iter:   8 13:03:14  -117.712481c -4.54  -3.30
iter:   9 13:04:20  -117.711993c -5.11  -3.53
iter:  10 13:05:24  -117.711888c -5.72  -3.63
iter:  11 13:06:28  -117.712199c -5.47  -3.70
iter:  12 13:07:34  -117.712218c -5.83  -3.87
iter:  13 13:08:37  -117.712914c -5.82  -3.91
iter:  14 13:10:16  -117.711958c -6.13  -3.63
iter:  15 13:11:33  -117.711654c -6.36  -4.01c
iter:  16 13:12:39  -117.711591c -6.72  -4.27c
iter:  17 13:13:42  -117.711577c -7.15  -4.46c
iter:  18 13:14:48  -117.711631c -7.27  -4.57c
iter:  19 13:15:55  -117.711681c -7.34  -4.65c
iter:  20 13:16:59  -117.711674c -7.62c -4.71c

Converged after 20 iterations.

Dipole moment: (-5.691852, 2.312773, 0.189389) |e|*Ang

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

Kinetic:       -196.838381
Potential:      +22.674760
External:        +0.000000
XC:             +60.670752
Entropy (-ST):   -2.256419
Local:           -3.090595
--------------------------
Free energy:   -118.839884
Extrapolated:  -117.711674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28586    1.42782
  0   307     -0.23776    1.21339
  0   308     -0.22195    1.13680
  0   309     -0.19383    0.99705

  1   306     -0.21546    1.10484
  1   307     -0.20173    1.03653
  1   308     -0.18909    0.97336
  1   309     -0.16471    0.85256


Fermi level: -0.19442

No gap

Forces in eV/Ang:
  0 Pd   -0.00558   -0.00693   -0.00281
  1 Au    0.00992   -0.00240   -0.05020
  2 Pd    0.03526   -0.01220   -0.00760
  3 Pd   -0.01887    0.03779   -0.02092
  4 Au   -0.00527   -0.00103    0.03309
  5 Pd   -0.00491    0.02208    0.01852
  6 Au   -0.03838    0.00782    0.01784
  7 Pd   -0.00866   -0.01477   -0.02097
  8 Pd   -0.06141    0.01789    0.00471
  9 Pd   -0.01159   -0.05222   -0.05434
 10 Pd   -0.00052    0.01134   -0.02095
 11 Pd   -0.00201   -0.00392   -0.02771
 12 Au   -0.02855    0.00573    0.00392
 13 Pd   -0.00396   -0.04068   -0.02424
 14 Pd    0.01453    0.00223    0.01394
 15 Pd   -0.01495   -0.01782    0.01867
 16 Pd    0.00477    0.00637    0.05502
 17 Pd   -0.01111    0.02636    0.09362
 18 Au   -0.02504    0.01091    0.03756
 19 Au   -0.01636    0.02609    0.01185
 20 Pd    0.07406   -0.05826    0.04268
 21 Pd    0.00331    0.00609   -0.03554
 22 Pd   -0.00196   -0.00217   -0.02071
 23 Au   -0.03566   -0.01232   -0.00842
 24 Pd    0.02554   -0.00761    0.02443
 25 Pd   -0.00693    0.01793   -0.00133
 26 Pd    0.02328   -0.02325   -0.00148
 27 Pd    0.00903   -0.01377   -0.02970
 28 Au    0.02615    0.01653   -0.00790
 29 Pd    0.05834    0.02075    0.01350
 30 Pd   -0.00414   -0.05168   -0.00235
 31 Pd   -0.00354   -0.01434   -0.03289
 32 Pd    0.01877    0.00129    0.00744
 33 Pd   -0.00094    0.00333    0.01473
 34 Pd    0.02361    0.00935    0.00551
 35 Pd   -0.05295   -0.01561    0.02872
 36 Pd    0.04445    0.01454    0.02644
 37 Pd   -0.02740    0.02337   -0.00126
 38 Pd    0.02284   -0.01553   -0.02806
 39 Pd    0.03933    0.00884   -0.04937
 40 Pd   -0.03365    0.07182    0.03937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972859    0.007500   10.003353    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.973079    2.007523    9.873132    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984735    2.017779   11.987036    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007595   -0.006019   11.969556    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.009382   -0.001275   14.000295    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009763    2.025460   13.999869    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005549    2.038318   16.060928    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018292   -0.005993   16.044912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979076    0.005291   18.028916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.042612    1.957507   18.037106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973137    4.003427    9.989399    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.030798    6.010599   10.008366    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988226    6.000283   11.968024    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998855    4.011640   11.983606    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997430    4.012922   14.012037    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020930    5.991674   14.029169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995910    5.989000   16.044447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010558    4.026963   16.053529    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.887357    4.017146   18.175080    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.020656    6.105425   18.141223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.058835    3.963528   19.820293    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009845   -0.039302    9.988045    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.007013    2.011938   10.011334    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.001421    1.999779   11.973831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970818   -0.002520   11.987163    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976210   -0.014447   14.011162    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971295    2.036591   14.009706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987929    2.015443   16.005787    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.959936   -0.016253   16.032614    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010167    0.036475   18.039645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.926060    2.000239   18.042135    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008277    4.049190   10.005675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.950752    6.009524   10.001524    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000198    6.019858   12.010344    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981179    4.011363   11.992504    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995616    4.019271   14.015337    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.954487    5.985508   13.997880    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988314    6.005299   16.041742    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.962132    4.026713   16.035776    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047560    3.985334   18.012811    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.938844    6.020913   18.029750    ( 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 13:18:39  -118.075067  -2.52
iter:   2 13:19:47  -119.761654  -2.60  -2.43
iter:   3 13:20:53  -118.327031  -2.82  -2.11
iter:   4 13:21:57  -117.736278  -3.58  -2.33
iter:   5 13:23:03  -117.735549  -4.16  -3.17
iter:   6 13:24:08  -117.728842c -4.76  -3.08
iter:   7 13:25:13  -117.726371c -4.76  -3.33
iter:   8 13:26:19  -117.725811c -5.06  -3.50
iter:   9 13:27:23  -117.725591c -5.45  -3.63
iter:  10 13:28:30  -117.725875c -5.66  -3.80
iter:  11 13:29:34  -117.726102c -5.81  -3.78
iter:  12 13:30:39  -117.725562c -6.07  -3.71
iter:  13 13:31:45  -117.725432c -6.39  -4.00c
iter:  14 13:32:49  -117.725383c -6.53  -4.18c
iter:  15 13:33:46  -117.725326c -6.53  -4.30c
iter:  16 13:34:54  -117.725309c -7.12  -4.30c
iter:  17 13:36:04  -117.725295c -7.43c -4.43c

Converged after 17 iterations.

Dipole moment: (-5.628769, 1.635783, 0.182502) |e|*Ang

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

Kinetic:       -198.961321
Potential:      +24.389061
External:        +0.000000
XC:             +61.070133
Entropy (-ST):   -2.251450
Local:           -3.097443
--------------------------
Free energy:   -118.851020
Extrapolated:  -117.725295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29219    1.42574
  0   307     -0.24203    1.20111
  0   308     -0.22992    1.14235
  0   309     -0.19907    0.98908

  1   306     -0.22191    1.10294
  1   307     -0.20903    1.03887
  1   308     -0.19582    0.97286
  1   309     -0.16964    0.84325


Fermi level: -0.20125

No gap

Forces in eV/Ang:
  0 Pd   -0.00290   -0.00877   -0.01322
  1 Au    0.00222   -0.00547   -0.01196
  2 Pd    0.00116   -0.00378   -0.01289
  3 Pd   -0.01481   -0.00934    0.00975
  4 Au    0.01512   -0.00730    0.00293
  5 Pd   -0.01546    0.01635    0.03288
  6 Au   -0.02838    0.00430   -0.01254
  7 Pd   -0.00144   -0.00987   -0.00326
  8 Pd   -0.02905    0.00931    0.02820
  9 Pd   -0.01994    0.00289   -0.00949
 10 Pd    0.00438    0.00919   -0.00757
 11 Pd   -0.02156    0.00473   -0.00740
 12 Au    0.01144    0.00261    0.01902
 13 Pd   -0.00705    0.00778   -0.00101
 14 Pd    0.01973    0.00535    0.00703
 15 Pd   -0.01908   -0.01236   -0.00710
 16 Pd   -0.01627    0.01514    0.02454
 17 Pd   -0.00436    0.00044    0.02114
 18 Au    0.04219    0.00823    0.03373
 19 Au   -0.00907   -0.03068    0.02163
 20 Pd    0.01733   -0.02360    0.04499
 21 Pd    0.01057    0.00773   -0.00690
 22 Pd   -0.00667   -0.00783   -0.00400
 23 Au    0.01110    0.01148    0.02324
 24 Pd    0.00327    0.00062    0.00064
 25 Pd   -0.00223   -0.00035   -0.00913
 26 Pd    0.00437   -0.00155   -0.03297
 27 Pd    0.01576   -0.01128   -0.00105
 28 Au   -0.01365    0.00494   -0.02550
 29 Pd   -0.00186   -0.01659   -0.01116
 30 Pd    0.03359   -0.00328   -0.00206
 31 Pd    0.00990   -0.01812   -0.01456
 32 Pd    0.01911    0.00742    0.01655
 33 Pd   -0.00082   -0.00574   -0.00260
 34 Pd   -0.01246   -0.00772    0.01778
 35 Pd   -0.01368    0.00636    0.01685
 36 Pd    0.00448   -0.00675    0.01667
 37 Pd    0.00950    0.02215   -0.03163
 38 Pd    0.00293    0.00907   -0.01597
 39 Pd   -0.00305    0.00910   -0.02031
 40 Pd    0.00111    0.03177    0.02322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972345    0.006471   10.001864    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.973581    2.006973    9.869613    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985849    2.017159   11.985544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005629   -0.006117   11.969745    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.010957   -0.002065   14.001443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007836    2.027448   14.003519    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002193    2.039359   16.060632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017663   -0.007319   16.044312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974754    0.006682   18.031895    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.040596    1.956145   18.034902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973503    4.004535    9.987822    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028867    6.010897   10.007030    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989319    6.000744   11.970123    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998072    4.011449   11.982489    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999870    4.013539   14.013122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018354    5.990149   14.028629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994628    5.990263   16.048745    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009255    4.027766   16.059050    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.889812    4.018340   18.180382    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.019514    6.103865   18.144671    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.063196    3.959185   19.823935    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011064   -0.038574    9.986356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006342    2.011194   10.010543    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.001637    2.000668   11.975137    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971534   -0.002459   11.987952    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975839   -0.014126   14.010109    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972263    2.035969   14.006449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989670    2.014002   16.004718    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.959407   -0.015469   16.029200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011253    0.035537   18.039379    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.928934    1.998885   18.042231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.009255    4.047223   10.003532    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.952713    6.010208   10.002951    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999994    6.019318   12.010619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980107    4.010497   11.994447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993450    4.019483   14.017237    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.955819    5.985178   14.000057    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988614    6.008015   16.039181    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.963163    4.027473   16.033995    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048693    3.986327   18.009569    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.937774    6.025590   18.033150    ( 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 13:37:45  -117.827195  -3.59
iter:   2 13:38:52  -120.337197  -2.84  -2.71
iter:   3 13:39:54  -117.754731  -3.23  -2.01
iter:   4 13:40:57  -117.729496  -4.20  -3.01
iter:   5 13:41:58  -117.728547c -4.93  -3.59
iter:   6 13:43:00  -117.728335c -5.55  -3.76
iter:   7 13:44:03  -117.728241c -5.85  -3.92
iter:   8 13:45:05  -117.728149c -6.12  -4.07c
iter:   9 13:46:09  -117.728019c -6.48  -4.18c
iter:  10 13:47:12  -117.727986c -6.63  -4.36c
iter:  11 13:48:13  -117.728002c -7.15  -4.55c
iter:  12 13:49:17  -117.728028c -7.31  -4.47c
iter:  13 13:50:20  -117.728036c -7.32  -4.52c
iter:  14 13:51:23  -117.728042c -7.63c -4.83c

Converged after 14 iterations.

Dipole moment: (-5.531420, 1.676847, 0.183886) |e|*Ang

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

Kinetic:       -199.893948
Potential:      +25.200869
External:        +0.000000
XC:             +61.185389
Entropy (-ST):   -2.251326
Local:           -3.094689
--------------------------
Free energy:   -118.853705
Extrapolated:  -117.728042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29241    1.42678
  0   307     -0.24156    1.19904
  0   308     -0.23034    1.14462
  0   309     -0.19932    0.99054

  1   306     -0.22195    1.10331
  1   307     -0.20847    1.03624
  1   308     -0.19540    0.97091
  1   309     -0.16960    0.84321


Fermi level: -0.20122

No gap

Forces in eV/Ang:
  0 Pd    0.00122   -0.00132   -0.01461
  1 Au    0.00097   -0.00628   -0.00265
  2 Pd    0.00601    0.00165   -0.01721
  3 Pd    0.00680    0.00630   -0.00894
  4 Au    0.00706    0.00237   -0.00187
  5 Pd   -0.00322    0.00868    0.01177
  6 Au   -0.01066    0.00361   -0.00521
  7 Pd   -0.00592   -0.00647    0.01140
  8 Pd   -0.01673    0.00437    0.01781
  9 Pd   -0.00741    0.00012   -0.00961
 10 Pd    0.00087    0.00060   -0.00456
 11 Pd   -0.00372    0.00320   -0.00757
 12 Au   -0.00399   -0.00836    0.00262
 13 Pd    0.00319   -0.00469   -0.01138
 14 Pd    0.00466    0.00144    0.00703
 15 Pd    0.00261   -0.00954    0.00879
 16 Pd   -0.00959    0.00638    0.02527
 17 Pd   -0.00224    0.00590    0.01728
 18 Au    0.02247    0.00881    0.01553
 19 Au   -0.00283   -0.01956    0.01131
 20 Pd    0.02649   -0.02547    0.01327
 21 Pd    0.00129    0.00171   -0.00003
 22 Pd    0.00050   -0.00269   -0.00352
 23 Au   -0.01134    0.00147    0.01089
 24 Pd    0.00058   -0.00254   -0.00093
 25 Pd   -0.01304   -0.00258   -0.01667
 26 Pd    0.00576    0.00589   -0.02022
 27 Pd    0.00588   -0.00178   -0.00233
 28 Au   -0.00803   -0.00012   -0.01250
 29 Pd   -0.00385   -0.00799   -0.01109
 30 Pd    0.01457    0.00396   -0.00091
 31 Pd    0.00495   -0.00555   -0.00979
 32 Pd    0.00737   -0.00054    0.01395
 33 Pd   -0.00421   -0.00406   -0.00808
 34 Pd    0.00305    0.00387    0.00272
 35 Pd   -0.01029    0.00614    0.01199
 36 Pd   -0.00033   -0.00953   -0.00105
 37 Pd   -0.00240    0.00659   -0.01224
 38 Pd    0.00148    0.01372    0.00311
 39 Pd    0.00074    0.00466   -0.01644
 40 Pd    0.00006    0.01625    0.00992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.971816    0.005410   10.000331    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.974099    2.006405    9.865986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986997    2.016519   11.984007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003604   -0.006217   11.969940    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012580   -0.002879   14.002626    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005851    2.029497   14.007281    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.998735    2.040431   16.060326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017014   -0.008684   16.043693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970300    0.008115   18.034965    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.038519    1.954741   18.032632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973879    4.005676    9.986197    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026877    6.011204   10.005652    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990445    6.001219   11.972285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997265    4.011251   11.981338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002385    4.014176   14.014241    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.015699    5.988578   14.028073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993307    5.991566   16.053173    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007913    4.028594   16.064740    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.892342    4.019572   18.185846    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018337    6.102258   18.148225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.067689    3.954709   19.827688    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012320   -0.037823    9.984615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005651    2.010428   10.009728    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.001860    2.001584   11.976483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972271   -0.002397   11.988765    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975456   -0.013796   14.009024    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.973260    2.035327   14.003093    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991464    2.012516   16.003616    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.958862   -0.014662   16.025682    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012373    0.034570   18.039104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.931896    1.997490   18.042329    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010262    4.045197   10.001323    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.954733    6.010912   10.004422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999784    6.018761   12.010903    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979002    4.009606   11.996449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991218    4.019701   14.019195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.957192    5.984837   14.002300    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988923    6.010814   16.036543    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.964225    4.028257   16.032159    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049860    3.987351   18.006228    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.936670    6.030410   18.036653    ( 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 13:52:57  -117.737789  -3.61
iter:   2 13:54:01  -117.876440  -4.00  -3.21
iter:   3 13:55:05  -117.730925c -4.29  -2.62
iter:   4 13:56:08  -117.729585c -5.13  -3.46
iter:   5 13:57:12  -117.729263c -5.60  -3.65
iter:   6 13:58:14  -117.729241c -5.73  -3.80
iter:   7 13:59:16  -117.729233c -5.86  -3.95
iter:   8 14:00:17  -117.729276c -6.26  -4.10c
iter:   9 14:01:16  -117.729123c -6.62  -4.08c
iter:  10 14:02:16  -117.729026c -6.57  -4.22c
iter:  11 14:03:19  -117.729007c -6.85  -4.43c
iter:  12 14:04:20  -117.729023c -7.32  -4.54c
iter:  13 14:05:21  -117.729046c -7.32  -4.62c
iter:  14 14:06:25  -117.729055c -7.48c -4.81c

Converged after 14 iterations.

Dipole moment: (-5.431917, 1.719697, 0.184265) |e|*Ang

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

Kinetic:       -200.554840
Potential:      +25.756890
External:        +0.000000
XC:             +61.292208
Entropy (-ST):   -2.251155
Local:           -3.097737
--------------------------
Free energy:   -118.854633
Extrapolated:  -117.729055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29317    1.42815
  0   307     -0.24145    1.19646
  0   308     -0.23119    1.14669
  0   309     -0.20001    0.99185

  1   306     -0.22259    1.10436
  1   307     -0.20850    1.03427
  1   308     -0.19539    0.96876
  1   309     -0.16976    0.84190


Fermi level: -0.20164

No gap

Forces in eV/Ang:
  0 Pd    0.00276    0.00094   -0.01092
  1 Au    0.00075   -0.00703    0.01022
  2 Pd    0.00441    0.00725   -0.01653
  3 Pd    0.02752    0.01553   -0.01680
  4 Au   -0.00011    0.01089   -0.00449
  5 Pd    0.00771   -0.00015   -0.00306
  6 Au    0.00515   -0.00029    0.00322
  7 Pd   -0.00970   -0.00235    0.02864
  8 Pd    0.00019    0.00028    0.00769
  9 Pd    0.00105    0.00142   -0.00161
 10 Pd   -0.00442   -0.00293    0.00574
 11 Pd    0.00751    0.00258   -0.00208
 12 Au   -0.01894   -0.01900   -0.01260
 13 Pd    0.01140   -0.00993   -0.01449
 14 Pd   -0.00980   -0.00116    0.00578
 15 Pd    0.01964   -0.00473    0.02094
 16 Pd   -0.00583    0.00171    0.02016
 17 Pd    0.00208    0.00675   -0.00015
 18 Au    0.00075    0.00715    0.00305
 19 Au    0.00429   -0.00500    0.00653
 20 Pd    0.03064   -0.02422   -0.00400
 21 Pd   -0.00509   -0.00223    0.01521
 22 Pd    0.00540    0.00089    0.00203
 23 Au   -0.03112   -0.00841    0.00136
 24 Pd   -0.00255   -0.00592   -0.00414
 25 Pd   -0.02330   -0.00472   -0.02119
 26 Pd    0.00701    0.01332   -0.00644
 27 Pd   -0.00273    0.00735    0.00591
 28 Au   -0.00206   -0.00300    0.00518
 29 Pd   -0.01404   -0.00224   -0.01379
 30 Pd    0.00083    0.01688   -0.00099
 31 Pd    0.00234    0.00550    0.00101
 32 Pd    0.00034   -0.00706    0.01649
 33 Pd   -0.00590   -0.00219   -0.01444
 34 Pd    0.01661    0.01510   -0.00921
 35 Pd   -0.00501    0.00618    0.00984
 36 Pd   -0.00417   -0.01158   -0.01899
 37 Pd   -0.00994   -0.00885    0.00575
 38 Pd   -0.00077    0.01693    0.02539
 39 Pd    0.00143    0.00015   -0.00581
 40 Pd    0.00380   -0.00467   -0.00454

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.516    25.515   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.466   135.466   1.4% ||
Hamiltonian:                                17.690     0.107   0.0% |
 Atomic:                                     3.186     1.661   0.0% |
  XC Correction:                             1.525     1.525   0.0% |
 Calculate atomic Hamiltonians:              9.583     9.583   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 4.677     4.677   0.0% |
LCAO initialization:                        82.093     0.420   0.0% |
 LCAO eigensolver:                           7.427     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          6.896     6.896   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              72.427    72.427   0.8% |
 Set positions (LCAO WFS):                   1.819     0.424   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.957     0.957   0.0% |
  ST tci:                                    0.339     0.339   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.563     0.563   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                9331.989   572.959   5.9% |-|
 Davidson:                                7715.951  1627.157  16.9% |------|
  Apply H:                                 614.868   600.933   6.2% |-|
   HMM T:                                   13.935    13.935   0.1% |
  Subspace diag:                          1312.320     0.044   0.0% |
   calc_h_matrix:                          874.600   241.688   2.5% ||
    Apply H:                               632.912   617.491   6.4% |--|
     HMM T:                                 15.421    15.421   0.2% |
   diagonalize:                             72.428    72.428   0.8% |
   rotate_psi:                             365.248   365.248   3.8% |-|
  calc. matrices:                         2708.812  1502.451  15.6% |-----|
   Apply H:                               1206.361  1178.860  12.2% |----|
    HMM T:                                  27.501    27.501   0.3% |
  diagonalize:                             665.432   665.432   6.9% |--|
  rotate_psi:                              787.362   787.362   8.2% |--|
 Density:                                  590.607     0.009   0.0% |
  Atomic density matrices:                   1.872     1.872   0.0% |
  Mix:                                     229.221   229.221   2.4% ||
  Multipole moments:                         0.147     0.147   0.0% |
  Pseudo density:                          359.359   359.350   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              420.332     1.992   0.0% |
  Atomic:                                   81.658    51.397   0.5% |
   XC Correction:                           30.261    30.261   0.3% |
  Calculate atomic Hamiltonians:           195.370   195.370   2.0% ||
  Communicate:                               0.432     0.432   0.0% |
  Poisson:                                   8.077     8.077   0.1% |
  XC 3D grid:                              132.802   132.802   1.4% ||
 Orthonormalize:                            32.140     0.004   0.0% |
  calc_s_matrix:                             5.645     5.645   0.1% |
  inverse-cholesky:                          0.434     0.434   0.0% |
  projections:                              17.185    17.185   0.2% |
  rotate_psi_s:                              8.873     8.873   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.450    48.450   0.5% |
-------------------------------------------------------------------
Total:                                              9641.820 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 14:06:45 2023
