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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 11:19:32 2023
Arch:   x86_64
Pid:    87599
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: -8282309.293808

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: 183.80 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:21:52  -151.768102
iter:   2 11:22:53  -142.646467  -1.32  -1.21
iter:   3 11:23:49  -140.700846  -1.53  -1.27
iter:   4 11:24:39  -193.521551  -0.72  -1.29
iter:   5 11:25:29  -137.085839  -0.74  -1.21
iter:   6 11:26:19  -122.690933  -1.66  -1.70
iter:   7 11:27:22  -119.428664  -1.96  -1.83
iter:   8 11:28:25  -119.719526  -2.26  -1.86
iter:   9 11:29:17  -118.546668  -2.09  -1.93
iter:  10 11:30:10  -117.865295  -2.75  -2.03
iter:  11 11:31:00  -117.836742  -2.64  -2.12
iter:  12 11:31:52  -117.614850c -3.24  -2.23
iter:  13 11:32:44  -117.552770c -3.55  -2.29
iter:  14 11:33:37  -117.545186c -3.42  -2.37
iter:  15 11:34:28  -117.399003c -3.15  -2.39
iter:  16 11:35:18  -117.518033c -3.44  -2.66
iter:  17 11:36:09  -117.348046c -3.81  -2.51
iter:  18 11:36:59  -117.345012c -4.43  -2.98
iter:  19 11:37:39  -117.345404c -4.79  -3.06
iter:  20 11:38:26  -117.342287c -4.58  -3.04
iter:  21 11:39:12  -117.343029c -5.17  -3.15
iter:  22 11:39:48  -117.342640c -5.12  -3.17
iter:  23 11:40:24  -117.346191c -5.29  -3.27
iter:  24 11:40:59  -117.342784c -5.40  -3.22
iter:  25 11:41:35  -117.342518c -5.45  -3.48
iter:  26 11:42:12  -117.342342c -5.81  -3.77
iter:  27 11:42:48  -117.342070c -5.98  -3.87
iter:  28 11:43:23  -117.342022c -6.24  -3.94
iter:  29 11:43:59  -117.342481c -6.44  -3.99
iter:  30 11:44:34  -117.341891c -6.43  -3.71
iter:  31 11:45:10  -117.341896c -6.66  -4.13c
iter:  32 11:45:50  -117.341888c -7.35  -4.23c
iter:  33 11:46:35  -117.341907c -7.34  -4.30c
iter:  34 11:47:11  -117.341939c -7.30  -4.35c
iter:  35 11:47:47  -117.341934c -7.65c -4.47c

Converged after 35 iterations.

Dipole moment: (-3.125263, 0.000741, 0.220010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -186.662486
Potential:      +11.210241
External:        +0.000000
XC:             +62.598674
Entropy (-ST):   -2.366784
Local:           -3.304971
--------------------------
Free energy:   -118.525326
Extrapolated:  -117.341934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.27276    1.37780
  0   309     -0.26341    1.33706
  0   310     -0.21719    1.11911
  0   311     -0.19244    0.99589

  1   308     -0.22332    1.14918
  1   309     -0.21468    1.10672
  1   310     -0.20666    1.06689
  1   311     -0.18531    0.96029


Fermi level: -0.19326

No gap

Forces in eV/Ang:
  0 Au   -0.01240    0.01175   -0.29557
  1 Pd   -0.04492    0.09361    0.05896
  2 Pd    0.10862   -0.08224   -0.08950
  3 Pd    0.04462   -0.11148    0.02097
  4 Pd   -0.14033    0.14110   -0.26817
  5 Pd   -0.13220   -0.13521    0.01250
  6 Pd   -0.14376   -0.01385    0.20641
  7 Au    0.17644    0.17271    0.17101
  8 Pd   -0.10638    0.11589    0.03370
  9 Pd   -0.01276    0.15126    0.20655
 10 Pd    0.13484   -0.01416    0.06258
 11 Pd    0.10003   -0.10324    0.19906
 12 Pd    0.10347    0.09026   -0.11704
 13 Pd   -0.11415    0.11840   -0.37719
 14 Au    0.19157   -0.17382   -0.00071
 15 Pd    0.13893    0.13275   -0.27278
 16 Au   -0.19894    0.00991    0.27298
 17 Pd    0.13289   -0.11761    0.26885
 18 Pd    0.02502   -0.13035    0.25033
 19 Pd    0.12585   -0.14021    0.34816
 20 Pd    0.00091   -0.00195   -1.13155
 21 Pd    0.01506   -0.13033    0.10712
 22 Pd    0.04638   -0.04507   -0.07606
 23 Au   -0.16868   -0.33028   -0.29643
 24 Pd   -0.04165   -0.11724    0.02325
 25 Pd    0.13329   -0.12839    0.01909
 26 Pd    0.13918   -0.41750    0.30644
 27 Pd    0.13920   -0.01660    0.22543
 28 Pd   -0.12382    0.12091    0.07284
 29 Pd    0.11217   -0.01224   -0.09738
 30 Pd    0.01638    0.00636   -0.24295
 31 Pd   -0.12320    0.12485   -0.06600
 32 Pd   -0.09123    0.04466    0.05478
 33 Pd   -0.11675    0.23078   -0.21213
 34 Au    0.16402    0.17276   -0.47395
 35 Au   -0.19995    0.17844    0.35237
 36 Pd   -0.13972    0.41063    0.01963
 37 Pd    0.15030    0.00244    0.20472
 38 Pd   -0.12566   -0.12019    0.45109
 39 Pd   -0.02570    0.01119    0.11298
 40 Pd   -0.12540    0.00151   -0.09785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986970    0.001175    9.970443    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989165    2.014808   10.005896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999071    1.997224   11.996497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998118   -0.011148   12.007544    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974176    0.014110   13.984078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980437    1.991926   14.012145    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973834    2.004062   16.036983    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.011300    0.017271   16.033444    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977571    0.011589   18.025159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992380    2.020573   18.042444    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001694    4.009479   10.006258    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003659    6.006018   10.019906    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998556    6.025369   11.993743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982241    4.022735   11.967729    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007366    3.993513   14.010824    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007549    6.029617   13.983617    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.968315    6.017333   16.043640    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006945    3.999134   16.043227    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990711    3.997860   18.046823    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006241    6.002321   18.056605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993748    4.010700   19.914081    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000610   -0.013033   10.010712    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987400    2.000940    9.992394    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.982236    1.972420   11.975805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978597   -0.011724   12.007773    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012433   -0.012839   14.012804    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996680    1.963698   14.041539    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013024    2.003787   16.038885    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970380    0.012091   16.023626    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010320   -0.001224   18.012051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984400    2.006084   17.997495    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986784    4.023380    9.993400    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973639    6.020808   10.005478    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987429    6.039420   11.984235    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999164    4.028171   11.958052    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.979109    4.028739   14.046132    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968790    6.057406   14.012858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014134    6.016586   16.036814    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970196    3.998876   16.061451    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996534    4.012014   18.033088    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970222    6.016493   18.012005    ( 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 11:48:46  -129.593915  -1.37
iter:   2 11:49:21  -202.491677  -0.82  -1.69
iter:   3 11:49:57  -125.875645  -1.39  -1.25
iter:   4 11:50:35  -119.278731  -1.92  -1.84
iter:   5 11:51:11  -118.370331  -2.58  -2.20
iter:   6 11:51:48  -118.117564  -3.48  -2.30
iter:   7 11:52:24  -117.801712  -2.64  -2.43
iter:   8 11:53:01  -117.662523  -3.70  -2.50
iter:   9 11:53:37  -117.609373c -3.50  -2.71
iter:  10 11:54:13  -117.604844c -3.84  -2.86
iter:  11 11:54:50  -117.602157c -4.34  -2.97
iter:  12 11:55:26  -117.596197c -4.66  -2.98
iter:  13 11:56:11  -117.595600c -4.88  -3.10
iter:  14 11:56:48  -117.592172c -4.61  -3.11
iter:  15 11:57:27  -117.592447c -4.88  -3.30
iter:  16 11:58:02  -117.591856c -5.07  -3.34
iter:  17 11:58:38  -117.591092c -5.05  -3.51
iter:  18 11:59:13  -117.590694c -5.44  -3.76
iter:  19 11:59:52  -117.592884c -5.58  -3.83
iter:  20 12:00:46  -117.590323c -5.71  -3.45
iter:  21 12:01:40  -117.590331c -6.49  -4.06c
iter:  22 12:02:44  -117.590268c -6.54  -4.07c
iter:  23 12:03:38  -117.590315c -6.25  -4.17c
iter:  24 12:04:29  -117.590333c -6.81  -4.30c
iter:  25 12:05:33  -117.590368c -7.07  -4.38c
iter:  26 12:06:24  -117.590424c -6.86  -4.36c
iter:  27 12:07:15  -117.590363c -7.46c -4.30c

Converged after 27 iterations.

Dipole moment: (-3.506298, -0.276737, 0.212736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -186.000290
Potential:      +10.225681
External:        +0.000000
XC:             +62.700376
Entropy (-ST):   -2.374490
Local:           -3.328885
--------------------------
Free energy:   -118.777608
Extrapolated:  -117.590363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.27156    1.36767
  0   309     -0.26101    1.32118
  0   310     -0.21470    1.10106
  0   311     -0.19431    0.99943

  1   308     -0.21695    1.11217
  1   309     -0.20921    1.07383
  1   310     -0.20640    1.05985
  1   311     -0.18662    0.96100


Fermi level: -0.19442

No gap

Forces in eV/Ang:
  0 Au    0.00978   -0.00679   -0.19437
  1 Pd   -0.05762    0.00461   -0.05142
  2 Pd   -0.02144   -0.04906   -0.07730
  3 Pd   -0.07708   -0.01569   -0.04275
  4 Pd    0.05322   -0.04582    0.01850
  5 Pd    0.05777   -0.06035    0.00657
  6 Pd    0.02653   -0.00429    0.10167
  7 Au   -0.05126   -0.05388    0.08238
  8 Pd   -0.03406    0.05717    0.05383
  9 Pd   -0.00480   -0.11259    0.05820
 10 Pd    0.09639   -0.00551   -0.08530
 11 Pd    0.02786    0.00408    0.00645
 12 Pd   -0.00116    0.06094   -0.01712
 13 Pd    0.07190   -0.01640   -0.03295
 14 Au   -0.07446    0.06613    0.06355
 15 Pd   -0.06872    0.09235    0.05872
 16 Au    0.08398   -0.00072   -0.00183
 17 Pd   -0.05024    0.01560    0.15475
 18 Pd   -0.13949   -0.05020    0.07989
 19 Pd    0.04087    0.13750    0.04802
 20 Pd    0.01382   -0.01339   -0.50384
 21 Pd    0.00522   -0.09745   -0.07651
 22 Pd    0.02439   -0.05712   -0.05251
 23 Au    0.07296    0.15060    0.10792
 24 Pd    0.04546    0.00602   -0.09956
 25 Pd   -0.02941    0.02172    0.05328
 26 Pd   -0.07282    0.07199   -0.04229
 27 Pd   -0.00355    0.01410    0.05800
 28 Pd    0.00088   -0.01325    0.07483
 29 Pd    0.06412   -0.00443    0.05539
 30 Pd    0.00624   -0.02725    0.00963
 31 Pd   -0.05568    0.04333   -0.05794
 32 Pd   -0.03437    0.09670   -0.06697
 33 Pd    0.02517   -0.05427   -0.01373
 34 Au   -0.12930   -0.06098    0.15000
 35 Au    0.10729   -0.09395   -0.15374
 36 Pd    0.02907   -0.05192   -0.00107
 37 Pd   -0.02184    0.02910    0.12732
 38 Pd    0.01711   -0.00486    0.08577
 39 Pd    0.13776    0.00082    0.06711
 40 Pd   -0.08142    0.02762    0.06463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987792    0.000666    9.943503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982013    2.017139   10.001447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998857    1.990274   11.986331    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990596   -0.015034   12.003298    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977232    0.011876   13.980855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984146    1.982712   14.013104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973916    2.003324   16.052086    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.009163    0.014776   16.045755    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971784    0.020078   18.031680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991608    2.011265   18.052817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.014824    4.008603    9.998190    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008646    6.004447   10.024495    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000450    6.033769   11.989593    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987843    4.023262   11.956774    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002998    3.997321   14.017730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.002778    6.042267   13.984685    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.973576    6.017448   16.048772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004069    3.998536   16.065331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976008    3.989847   18.060412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013150    6.014558   18.068634    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995270    4.009203   19.837111    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001472   -0.026191   10.004471    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990962    1.993840    9.985190    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.986888    1.982371   11.981769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982735   -0.013357   11.997384    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011833   -0.012981   14.018979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.991467    1.963385   14.042918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015355    2.004998   16.049604    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968058    0.013009   16.033198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019494   -0.001946   18.016182    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985399    2.003240   17.993799    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978314    4.030537    9.985801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968115    6.032211    9.999254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987889    6.038016   11.978597    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.988286    4.024904   11.965132    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.986888    4.021992   14.036271    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969227    6.059771   14.013126    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014690    6.019803   16.054678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969606    3.995999   16.079601    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011036    4.012322   18.042603    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958906    6.019530   18.017132    ( 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 12:08:31  -122.916003  -2.00
iter:   2 12:09:23  -172.325814  -1.17  -1.86
iter:   3 12:10:21  -123.301845  -1.76  -1.37
iter:   4 12:11:12  -118.235059  -2.24  -1.97
iter:   5 12:12:03  -117.755547  -2.95  -2.45
iter:   6 12:12:53  -117.752504  -3.81  -2.71
iter:   7 12:13:44  -117.666119c -3.67  -2.73
iter:   8 12:14:35  -117.663921c -4.57  -2.98
iter:   9 12:15:25  -117.653505c -4.41  -2.98
iter:  10 12:16:19  -117.650098c -4.54  -3.19
iter:  11 12:17:10  -117.648821c -4.97  -3.32
iter:  12 12:18:02  -117.651567c -5.22  -3.41
iter:  13 12:18:53  -117.647613c -5.40  -3.29
iter:  14 12:19:47  -117.648143c -5.32  -3.57
iter:  15 12:20:29  -117.647887c -5.45  -3.57
iter:  16 12:21:05  -117.647634c -6.01  -3.77
iter:  17 12:21:40  -117.647345c -6.00  -3.88
iter:  18 12:22:15  -117.647483c -5.86  -3.97
iter:  19 12:22:51  -117.646974c -6.48  -3.84
iter:  20 12:23:39  -117.646977c -7.02  -4.24c
iter:  21 12:24:31  -117.646952c -6.51  -4.29c
iter:  22 12:27:33  -117.646972c -7.04  -4.51c
iter:  23 12:28:05  -117.646979c -7.41c -4.64c

Converged after 23 iterations.

Dipole moment: (-3.486991, 0.432134, 0.202943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -187.531375
Potential:      +11.403885
External:        +0.000000
XC:             +62.984760
Entropy (-ST):   -2.372303
Local:           -3.318098
--------------------------
Free energy:   -118.833130
Extrapolated:  -117.646979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.27613    1.36533
  0   309     -0.26641    1.32251
  0   310     -0.22020    1.10304
  0   311     -0.19677    0.98622

  1   308     -0.22089    1.10644
  1   309     -0.21066    1.05561
  1   310     -0.20880    1.04637
  1   311     -0.19092    0.95703


Fermi level: -0.19952

No gap

Forces in eV/Ang:
  0 Au    0.02670   -0.02494   -0.15099
  1 Pd    0.01296   -0.04073   -0.03195
  2 Pd   -0.03064    0.02047   -0.01096
  3 Pd    0.00839    0.05504   -0.07282
  4 Pd   -0.00502    0.00616    0.07038
  5 Pd    0.00036    0.02153    0.03385
  6 Pd    0.03901   -0.00018   -0.02735
  7 Au   -0.03314   -0.01561    0.04378
  8 Pd   -0.02923   -0.00366    0.06194
  9 Pd    0.01674   -0.20106   -0.03963
 10 Pd   -0.01597    0.02169   -0.01663
 11 Pd   -0.01390    0.03865   -0.04750
 12 Pd   -0.05187   -0.03663   -0.04107
 13 Pd   -0.01053   -0.02193    0.09794
 14 Au   -0.00136    0.00040    0.00916
 15 Pd    0.00819   -0.03938    0.07698
 16 Au    0.02431   -0.00657    0.04566
 17 Pd    0.00649    0.02008    0.03374
 18 Pd   -0.18959    0.01555   -0.02415
 19 Pd   -0.00552    0.20376   -0.05067
 20 Pd    0.01973   -0.00972   -0.07622
 21 Pd   -0.02556    0.01179   -0.02916
 22 Pd   -0.00894   -0.00783   -0.02441
 23 Au    0.01022   -0.01899   -0.03244
 24 Pd    0.01229    0.03063   -0.04672
 25 Pd   -0.01547    0.00571    0.01578
 26 Pd    0.01473    0.03193   -0.01502
 27 Pd   -0.05379    0.02470    0.00596
 28 Pd    0.04813   -0.03759   -0.00900
 29 Pd    0.02782    0.02592    0.09285
 30 Pd   -0.01176   -0.04083    0.09266
 31 Pd    0.01070   -0.00387   -0.06042
 32 Pd    0.01463    0.00197   -0.03749
 33 Pd    0.02482   -0.01928    0.06309
 34 Au    0.04670   -0.00677   -0.00897
 35 Au   -0.03099    0.02830    0.04697
 36 Pd    0.01330   -0.04252    0.03056
 37 Pd   -0.03978   -0.04709   -0.02827
 38 Pd    0.01529    0.04386   -0.02814
 39 Pd    0.17000   -0.01386   -0.00944
 40 Pd    0.00856    0.03275    0.07724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.991215   -0.002437    9.914040    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980703    2.013627    9.996317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995698    1.989736   11.980824    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989079   -0.010478   11.993161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977005    0.012542   13.986652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984846    1.981190   14.017563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977839    2.002958   16.055450    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005362    0.012916   16.056399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965610    0.023366   18.041642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993255    1.984657   18.052981    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018442    4.010796    9.993583    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009345    6.007937   10.021563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995502    6.032952   11.982547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988030    4.021466   11.962451    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002255    3.997839   14.021350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.002747    6.042903   13.992817    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.977348    6.016758   16.057553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004497    4.000089   16.078883    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948122    3.988076   18.063835    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015690    6.042620   18.068840    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998188    4.007485   19.793810    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998816   -0.030295    9.999274    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991445    1.990065    9.979233    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988915    1.981993   11.978505    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985496   -0.010921   11.988125    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010475   -0.013033   14.023226    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.992057    1.964863   14.043258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010526    2.008302   16.055439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972296    0.009499   16.036016    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.026771    0.000820   18.028262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984448    1.997358   18.002217    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.975835    4.033360    9.975454    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967353    6.036860    9.992790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990401    6.036427   11.982937    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.990749    4.023817   11.964135    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.984975    4.023849   14.040140    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970233    6.057743   14.016977    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010944    6.015371   16.058933    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970547    3.999542   16.085286    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036506    4.010839   18.045561    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955117    6.024561   18.027712    ( 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 12:28:54  -120.067264  -2.27
iter:   2 12:29:26  -150.866171  -1.49  -2.02
iter:   3 12:29:58  -120.918313  -2.07  -1.49
iter:   4 12:30:29  -117.827669  -2.50  -2.07
iter:   5 12:31:01  -117.710456  -3.30  -2.67
iter:   6 12:31:34  -117.714868c -4.15  -2.87
iter:   7 12:32:06  -117.687025c -4.50  -2.92
iter:   8 12:32:45  -117.684336c -4.60  -3.18
iter:   9 12:33:17  -117.681552c -4.68  -3.18
iter:  10 12:33:49  -117.678762c -4.88  -3.32
iter:  11 12:34:21  -117.678400c -5.49  -3.55
iter:  12 12:34:53  -117.678338c -5.35  -3.63
iter:  13 12:35:25  -117.678372c -5.63  -3.83
iter:  14 12:35:57  -117.678442c -5.97  -3.88
iter:  15 12:36:29  -117.678354c -6.17  -3.90
iter:  16 12:37:01  -117.677852c -6.30  -3.74
iter:  17 12:37:38  -117.677758c -6.58  -4.16c
iter:  18 12:38:22  -117.677777c -6.86  -4.36c
iter:  19 12:39:03  -117.677781c -7.10  -4.54c
iter:  20 12:39:43  -117.677800c -7.32  -4.67c
iter:  21 12:40:23  -117.677812c -7.55c -4.78c

Converged after 21 iterations.

Dipole moment: (-3.220150, 0.374085, 0.192125) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -190.455324
Potential:      +13.810286
External:        +0.000000
XC:             +63.465424
Entropy (-ST):   -2.367555
Local:           -3.314420
--------------------------
Free energy:   -118.861589
Extrapolated:  -117.677812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28420    1.36426
  0   309     -0.27544    1.32569
  0   310     -0.22926    1.10671
  0   311     -0.20464    0.98400

  1   308     -0.23077    1.11417
  1   309     -0.21675    1.04454
  1   310     -0.21461    1.03386
  1   311     -0.20033    0.96246


Fermi level: -0.20784

No gap

Forces in eV/Ang:
  0 Au    0.01223   -0.01196   -0.07275
  1 Pd    0.01843   -0.01125   -0.01873
  2 Pd   -0.00500   -0.00449   -0.00952
  3 Pd   -0.01547    0.01248   -0.00951
  4 Pd    0.00167   -0.00804    0.01795
  5 Pd   -0.00474    0.01475    0.01420
  6 Pd   -0.00308    0.01289   -0.02171
  7 Au    0.01686   -0.00174   -0.04773
  8 Pd   -0.04385   -0.01704    0.06353
  9 Pd    0.00451   -0.07542   -0.01783
 10 Pd   -0.01783    0.01202   -0.00479
 11 Pd   -0.00854    0.00823   -0.02408
 12 Pd   -0.00709    0.00593   -0.01086
 13 Pd   -0.00991   -0.00993    0.05043
 14 Au    0.01834   -0.00012    0.00566
 15 Pd   -0.01615   -0.01269    0.02009
 16 Au   -0.01395   -0.01400    0.03556
 17 Pd   -0.00849    0.00616    0.07414
 18 Pd   -0.06581    0.01430   -0.02680
 19 Pd   -0.00618    0.08045   -0.01624
 20 Pd    0.00836   -0.00256    0.01073
 21 Pd   -0.01500    0.02068   -0.01926
 22 Pd   -0.00747    0.00793   -0.02029
 23 Au   -0.00020   -0.00553   -0.02639
 24 Pd    0.01898    0.00863   -0.00917
 25 Pd   -0.00533    0.01208    0.00236
 26 Pd   -0.00114    0.01666    0.00038
 27 Pd   -0.00027   -0.01254   -0.01292
 28 Pd    0.00293   -0.01122   -0.00795
 29 Pd    0.03358    0.01705    0.05536
 30 Pd   -0.01081   -0.04794    0.06427
 31 Pd    0.01584   -0.01032   -0.00601
 32 Pd    0.00681   -0.02383   -0.02104
 33 Pd    0.00829   -0.00555    0.03465
 34 Au    0.01318   -0.00119   -0.03986
 35 Au   -0.01806   -0.00308    0.03538
 36 Pd    0.01767   -0.01353    0.01358
 37 Pd   -0.00321    0.00543   -0.01566
 38 Pd    0.01224    0.01052   -0.07612
 39 Pd    0.06088   -0.00849   -0.01308
 40 Pd    0.02409    0.04813    0.05999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.993991   -0.005041    9.890768    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981822    2.011705    9.991541    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994354    1.987477   11.976072    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984992   -0.008462   11.988687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977587    0.011234   13.989678    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984780    1.981168   14.020934    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978028    2.004703   16.056035    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006979    0.012021   16.053990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.956232    0.023257   18.054917    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994146    1.965633   18.052558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019198    4.012942    9.990386    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009284    6.009518   10.018381    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993837    6.035425   11.978358    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987443    4.019819   11.968816    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.004370    3.998403   14.024335    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.999547    6.043700   13.997497    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976736    6.014486   16.066351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002932    4.001091   16.097908    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929080    3.988167   18.063426    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016801    6.063314   18.069199    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000410    4.006424   19.769562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996107   -0.030717    9.994132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991149    1.989034    9.973307    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989966    1.982464   11.974417    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989755   -0.009543   11.982729    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009439   -0.011402   14.025730    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.991224    1.967073   14.044113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010075    2.007303   16.057113    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973051    0.007354   16.037346    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.035464    0.003899   18.040092    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982789    1.988144   18.012904    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.975931    4.033943    9.970704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967045    6.036454    9.987019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992145    6.035299   11.987838    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.991490    4.023029   11.958418    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982958    4.022761   14.045087    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.973053    6.056276   14.019997    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009957    6.015851   16.061171    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972339    4.001215   16.078943    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054216    4.009279   18.046180    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955649    6.033666   18.040116    ( 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 12:41:25  -118.316606  -2.57
iter:   2 12:42:05  -128.085108  -2.10  -2.31
iter:   3 12:42:40  -118.173655  -2.54  -1.77
iter:   4 12:43:29  -117.702785  -3.17  -2.44
iter:   5 12:44:16  -117.699878  -4.04  -3.10
iter:   6 12:44:54  -117.694876c -4.61  -3.10
iter:   7 12:45:30  -117.694040c -5.04  -3.30
iter:   8 12:46:20  -117.690247c -4.91  -3.29
iter:   9 12:46:58  -117.689879c -5.26  -3.60
iter:  10 12:47:35  -117.690070c -5.68  -3.70
iter:  11 12:48:11  -117.689835c -5.81  -3.71
iter:  12 12:48:47  -117.689876c -5.91  -3.88
iter:  13 12:49:24  -117.689821c -6.42  -3.99
iter:  14 12:50:00  -117.689678c -6.26  -3.88
iter:  15 12:50:38  -117.689544c -6.70  -4.23c
iter:  16 12:51:34  -117.689541c -6.63  -4.34c
iter:  17 12:52:31  -117.689480c -7.17  -4.43c
iter:  18 12:55:51  -117.689491c -7.40  -4.60c
iter:  19 12:56:42  -117.689470c -7.51c -4.58c

Converged after 19 iterations.

Dipole moment: (-2.921431, 0.342041, 0.185629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.964323
Potential:      +15.887969
External:        +0.000000
XC:             +63.891558
Entropy (-ST):   -2.363797
Local:           -3.322776
--------------------------
Free energy:   -118.871368
Extrapolated:  -117.689470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29081    1.36540
  0   309     -0.28297    1.33094
  0   310     -0.23644    1.11079
  0   311     -0.21140    0.98606

  1   308     -0.23911    1.12398
  1   309     -0.22172    1.03763
  1   310     -0.21949    1.02651
  1   311     -0.20831    0.97060


Fermi level: -0.21419

No gap

Forces in eV/Ang:
  0 Au   -0.00176   -0.00093   -0.01455
  1 Pd    0.01203    0.00898   -0.00374
  2 Pd    0.00223   -0.00224   -0.00557
  3 Pd    0.00234   -0.00187    0.00684
  4 Pd   -0.01370    0.00240    0.00375
  5 Pd   -0.00630    0.02001   -0.00503
  6 Pd   -0.01897   -0.01959    0.00607
  7 Au   -0.00596    0.00420   -0.02092
  8 Pd   -0.00962   -0.01103    0.01550
  9 Pd   -0.00561   -0.00677    0.00102
 10 Pd   -0.00256    0.00330    0.00539
 11 Pd    0.00461   -0.01426    0.00139
 12 Pd    0.00263    0.00160   -0.00335
 13 Pd   -0.00616    0.00177    0.00052
 14 Au    0.01738   -0.00155   -0.02048
 15 Pd   -0.00336   -0.02065   -0.00299
 16 Au   -0.01482    0.02017    0.01815
 17 Pd    0.00804   -0.00109    0.04377
 18 Pd    0.00211   -0.00069    0.00348
 19 Pd   -0.00047    0.00851    0.01434
 20 Pd   -0.00305    0.00301    0.02533
 21 Pd   -0.00335    0.01051    0.00555
 22 Pd   -0.00155    0.00467   -0.01488
 23 Au   -0.00704   -0.01451   -0.00471
 24 Pd    0.00007   -0.00209    0.00066
 25 Pd    0.01688    0.00415   -0.03627
 26 Pd    0.00637   -0.00312   -0.01957
 27 Pd    0.01981   -0.01050   -0.00035
 28 Pd    0.00136    0.00608   -0.01313
 29 Pd    0.00292    0.00647    0.01551
 30 Pd   -0.00244   -0.00911    0.01737
 31 Pd    0.00056   -0.00504    0.01580
 32 Pd   -0.00184   -0.01660   -0.00520
 33 Pd   -0.00427    0.01039    0.00683
 34 Au    0.01156    0.00466   -0.00482
 35 Au   -0.02487    0.00352    0.01658
 36 Pd    0.00391   -0.00111   -0.01504
 37 Pd    0.02047    0.00952    0.00154
 38 Pd   -0.01054   -0.00664   -0.02645
 39 Pd    0.00778   -0.00070   -0.01649
 40 Pd    0.01349    0.01610    0.02605

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.973    13.973   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.751    71.751   1.2% |
Hamiltonian:                                10.723     0.051   0.0% |
 Atomic:                                     2.366     1.523   0.0% |
  XC Correction:                             0.843     0.843   0.0% |
 Calculate atomic Hamiltonians:              5.523     5.523   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 2.746     2.746   0.0% |
LCAO initialization:                        77.321     0.394   0.0% |
 LCAO eigensolver:                           5.773     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.340     0.340   0.0% |
  Potential matrix:                          5.309     5.309   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              69.804    69.804   1.2% |
 Set positions (LCAO WFS):                   1.349     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.785     0.785   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5646.240   311.722   5.3% |-|
 Davidson:                                4668.546   946.986  16.2% |-----|
  Apply H:                                 439.559   429.100   7.3% |--|
   HMM T:                                   10.459    10.459   0.2% |
  Subspace diag:                           885.296     0.034   0.0% |
   calc_h_matrix:                          538.940   124.031   2.1% ||
    Apply H:                               414.909   404.273   6.9% |--|
     HMM T:                                 10.636    10.636   0.2% |
   diagonalize:                            151.591   151.591   2.6% ||
   rotate_psi:                             194.730   194.730   3.3% ||
  calc. matrices:                         1644.999   830.896  14.2% |-----|
   Apply H:                                814.103   793.859  13.6% |----|
    HMM T:                                  20.244    20.244   0.3% |
  diagonalize:                             389.744   389.744   6.7% |--|
  rotate_psi:                              361.962   361.962   6.2% |-|
 Density:                                  400.228     0.006   0.0% |
  Atomic density matrices:                   5.379     5.379   0.1% |
  Mix:                                     154.594   154.594   2.6% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          240.148   240.142   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              250.580     1.328   0.0% |
  Atomic:                                   61.668    41.689   0.7% |
   XC Correction:                           19.979    19.979   0.3% |
  Calculate atomic Hamiltonians:           122.570   122.570   2.1% ||
  Communicate:                               0.266     0.266   0.0% |
  Poisson:                                   0.880     0.880   0.0% |
  XC 3D grid:                               63.867    63.867   1.1% |
 Orthonormalize:                            15.165     0.003   0.0% |
  calc_s_matrix:                             2.385     2.385   0.0% |
  inverse-cholesky:                          0.224     0.224   0.0% |
  projections:                               8.497     8.497   0.1% |
  rotate_psi_s:                              4.057     4.057   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.938    28.938   0.5% |
-------------------------------------------------------------------
Total:                                              5849.530 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:57:02 2023
