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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 09:16:16 2023
Arch:   x86_64
Pid:    43478
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: -8524450.570200

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: 184.64 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 09:18:49  -149.702662
iter:   2 09:19:42  -140.852030  -1.28  -1.20
iter:   3 09:20:34  -152.198120  -1.42  -1.26
iter:   4 09:21:25  -135.260017  -1.41  -1.22
iter:   5 09:22:16  -126.065943  -0.63  -1.32
iter:   6 09:23:16  -120.964921  -1.64  -1.68
iter:   7 09:24:10  -117.694923  -2.08  -1.79
iter:   8 09:25:06  -117.058077  -1.84  -1.85
iter:   9 09:26:01  -116.583381  -2.48  -1.96
iter:  10 09:27:01  -115.988181  -2.55  -2.00
iter:  11 09:27:56  -115.766595  -2.89  -2.12
iter:  12 09:28:50  -115.544253  -3.30  -2.24
iter:  13 09:29:43  -115.355838  -2.84  -2.35
iter:  14 09:30:39  -115.284238c -3.26  -2.54
iter:  15 09:31:39  -115.280872c -3.51  -2.74
iter:  16 09:32:35  -115.247174c -4.23  -2.76
iter:  17 09:33:31  -115.244997c -4.40  -2.96
iter:  18 09:34:28  -115.241076c -4.31  -3.04
iter:  19 09:35:31  -115.239412c -4.60  -3.16
iter:  20 09:36:28  -115.238921c -5.12  -3.38
iter:  21 09:37:26  -115.237950c -5.41  -3.45
iter:  22 09:38:27  -115.239029c -5.96  -3.56
iter:  23 09:39:21  -115.237707c -5.93  -3.51
iter:  24 09:40:16  -115.237465c -5.82  -3.67
iter:  25 09:41:11  -115.237450c -6.67  -3.72
iter:  26 09:42:05  -115.237395c -6.48  -3.76
iter:  27 09:42:59  -115.237755c -6.39  -3.86
iter:  28 09:43:53  -115.237411c -6.50  -3.88
iter:  29 09:44:46  -115.237753c -6.31  -3.83
iter:  30 09:45:39  -115.237793c -6.70  -3.98
iter:  31 09:46:34  -115.237663c -6.55  -4.06c
iter:  32 09:47:33  -115.237612c -6.98  -4.28c
iter:  33 09:48:32  -115.237562c -7.60c -4.42c

Converged after 33 iterations.

Dipole moment: (-4.014537, -0.056401, -0.036693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -185.830811
Potential:      +16.470014
External:        +0.000000
XC:             +58.157326
Entropy (-ST):   -2.226388
Local:           -2.920897
--------------------------
Free energy:   -116.350756
Extrapolated:  -115.237562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50041    1.40910
  0   299     -0.47692    1.30687
  0   300     -0.45267    1.19340
  0   301     -0.41175    0.99126

  1   298     -0.43883    1.12600
  1   299     -0.42580    1.06142
  1   300     -0.37383    0.80422
  1   301     -0.35768    0.72794


Fermi level: -0.41350

No gap

Forces in eV/Ang:
  0 Pd   -0.00623   -0.13361    0.08515
  1 Pd    0.04557    0.07508    0.07144
  2 Au    0.00724    0.18277   -0.29980
  3 Pd    0.08654   -0.00757   -0.20227
  4 Au   -0.18812    0.01745    0.15258
  5 Pd    0.27837    0.12782    0.11656
  6 Pd    0.29323    0.16753   -0.02641
  7 Pd    0.10949    0.10422    0.05613
  8 Au    0.11825   -0.12903    0.35702
  9 Pd    0.01263    0.19794   -0.15683
 10 Pd    0.00099    0.11574    0.12315
 11 Pd   -0.09446   -0.08116    0.17913
 12 Pd   -0.11166   -0.13286   -0.34119
 13 Pd    0.11001    0.01666   -0.20776
 14 Pd   -0.01454   -0.01001   -0.03748
 15 Au    0.18156   -0.17494    0.00907
 16 Pd    0.01838   -0.14935    0.19837
 17 Pd   -0.01671   -0.12280    0.17751
 18 Pd    0.20674    0.06649   -0.05884
 19 Pd    0.00279   -0.17473   -0.12839
 20 Au    0.00371    0.00931   -0.30855
 21 Pd   -0.04291    0.07406    0.10028
 22 Pd   -0.00998    0.17013    0.05972
 23 Pd   -0.08715   -0.12520   -0.09273
 24 Pd    0.15605    0.15402   -0.03617
 25 Pd   -0.26825   -0.01246   -0.04254
 26 Pd   -0.29011    0.05238   -0.17958
 27 Pd   -0.11515   -0.15177   -0.19151
 28 Au   -0.11710   -0.11985    0.33289
 29 Au   -0.00230    0.06485    0.49393
 30 Pd    0.00165   -0.01633    0.27757
 31 Pd    0.08947   -0.07077    0.20740
 32 Pd    0.11525   -0.16975   -0.07323
 33 Pd   -0.10757    0.13012   -0.09575
 34 Pd    0.00245   -0.13239   -0.13480
 35 Pd   -0.13773   -0.01200   -0.15875
 36 Pd   -0.01250   -0.04624    0.04494
 37 Au    0.01049    0.21573   -0.07391
 38 Pd   -0.21438    0.06924   -0.07609
 39 Pd   -0.00292   -0.03918   -0.02878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987587   -0.013361   10.008515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998214    2.012955   10.007144    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988933    2.023725   11.975467    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002310   -0.000757   11.985221    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.969397    0.001745   14.026153    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021494    2.018229   14.022551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017532    2.022200   16.013701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004606    0.010422   16.021955    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.000034   -0.012903   18.057491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994919    2.025242   18.006106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988308    4.022469   10.012315    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984210    6.008226   10.017913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977043    6.003056   11.971328    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004658    4.012561   11.984671    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986755    4.009894   14.007147    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011812    5.998848   14.011802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990047    6.001408   16.036179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991986    3.998614   16.034093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.008883    4.017543   18.015906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993935    5.998869   18.008950    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999475    0.000931    9.969145    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.978471    2.012853   10.010028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998106    2.022461   12.011419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974047   -0.012520   11.996174    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014709    0.015402   14.007278    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.955937    2.004201   14.006641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.970093    2.010685   15.998384    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971247   -0.015177   15.997192    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.987393   -0.011985   18.055079    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982531    2.011932   18.071183    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999269    4.009261   10.027757    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991709    6.009265   10.020740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010629    5.999368   11.998125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.972005    4.023907   11.995872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999349    3.997656   13.997415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968989    6.015142   13.995020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997854    6.011718   16.020836    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983810    4.032468   16.008952    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.977666    4.017819   18.014180    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982470    6.012425   18.018911    ( 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 09:49:57  -124.019374  -1.63
iter:   2 09:50:52  -173.831076  -1.03  -1.75
iter:   3 09:51:48  -121.489136  -1.69  -1.35
iter:   4 09:52:52  -115.863673  -2.11  -1.93
iter:   5 09:53:53  -115.508626  -2.87  -2.42
iter:   6 09:54:54  -115.412792  -3.20  -2.58
iter:   7 09:55:55  -115.402915c -3.81  -2.74
iter:   8 09:56:51  -115.431501c -3.81  -2.78
iter:   9 09:57:47  -115.368979c -4.15  -2.71
iter:  10 09:58:43  -115.367162c -4.35  -3.09
iter:  11 09:59:42  -115.365303c -4.88  -3.22
iter:  12 10:00:39  -115.364751c -5.03  -3.30
iter:  13 10:01:38  -115.364233c -5.00  -3.36
iter:  14 10:02:36  -115.369525c -5.27  -3.48
iter:  15 10:03:30  -115.364826c -5.17  -3.33
iter:  16 10:04:26  -115.363954c -5.53  -3.52
iter:  17 10:05:21  -115.363843c -5.71  -3.87
iter:  18 10:06:21  -115.363848c -6.07  -4.00c
iter:  19 10:07:18  -115.363768c -6.47  -4.10c
iter:  20 10:08:25  -115.363645c -6.48  -4.20c
iter:  21 10:09:24  -115.364023c -6.85  -4.24c
iter:  22 10:10:20  -115.363701c -6.93  -4.10c
iter:  23 10:11:16  -115.363745c -7.18  -4.36c
iter:  24 10:12:12  -115.363762c -7.10  -4.42c
iter:  25 10:13:07  -115.363776c -7.26  -4.55c
iter:  26 10:14:03  -115.363781c -7.48c -4.69c

Converged after 26 iterations.

Dipole moment: (-4.982707, 1.652903, -0.040388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -190.200145
Potential:      +20.308571
External:        +0.000000
XC:             +58.590723
Entropy (-ST):   -2.233534
Local:           -2.946163
--------------------------
Free energy:   -116.480548
Extrapolated:  -115.363781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50214    1.39585
  0   299     -0.48353    1.31462
  0   300     -0.46047    1.20731
  0   301     -0.41575    0.98676

  1   298     -0.44306    1.12270
  1   299     -0.42789    1.04746
  1   300     -0.38372    0.82832
  1   301     -0.36657    0.74650


Fermi level: -0.41840

No gap

Forces in eV/Ang:
  0 Pd   -0.01190   -0.05020    0.01013
  1 Pd    0.06576    0.02660   -0.04163
  2 Au    0.00465   -0.03576    0.07894
  3 Pd    0.00694   -0.01145    0.04160
  4 Au    0.08072    0.00590   -0.07923
  5 Pd   -0.04683   -0.01043   -0.13185
  6 Pd   -0.07419   -0.00399    0.05562
  7 Pd    0.00281   -0.05084    0.01061
  8 Au    0.02133   -0.00738    0.14396
  9 Pd    0.02318    0.05731    0.01353
 10 Pd   -0.00831    0.05955   -0.07519
 11 Pd   -0.00166   -0.02848    0.03447
 12 Pd    0.04303    0.01176    0.06780
 13 Pd   -0.00783    0.01335   -0.01480
 14 Pd    0.00117   -0.00843   -0.09856
 15 Au   -0.02490    0.04005   -0.03833
 16 Pd    0.06601    0.03760    0.00674
 17 Pd    0.01370    0.04988   -0.04535
 18 Pd    0.04903    0.00020    0.03887
 19 Pd    0.01938   -0.07443   -0.03199
 20 Au    0.01043    0.00292   -0.19908
 21 Pd   -0.06390    0.02703    0.01874
 22 Pd   -0.00404   -0.04299   -0.06010
 23 Pd   -0.02638    0.02309   -0.06148
 24 Pd   -0.02996   -0.02690   -0.09558
 25 Pd    0.01748    0.03990   -0.02387
 26 Pd    0.09783    0.00291    0.12572
 27 Pd   -0.04352    0.06108    0.15239
 28 Au   -0.01517   -0.00722    0.18185
 29 Au   -0.01487    0.01445    0.09346
 30 Pd    0.01198   -0.01542    0.04231
 31 Pd   -0.00385   -0.02452   -0.01198
 32 Pd   -0.02084    0.04985   -0.05039
 33 Pd    0.01127   -0.01529    0.02395
 34 Pd    0.01740    0.00754   -0.01505
 35 Pd   -0.02770   -0.02610   -0.09282
 36 Pd   -0.03575    0.02015   -0.00179
 37 Au   -0.02672   -0.11701    0.03804
 38 Pd   -0.04843    0.00284   -0.02131
 39 Pd   -0.01956    0.00369    0.03131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986308   -0.020213   10.010688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005432    2.016644   10.003937    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989498    2.022618   11.979317    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004182   -0.002010   11.986649    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.974942    0.002574   14.020274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020575    2.018919   14.010903    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014068    2.024074   16.018924    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006375    0.006736   16.023782    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003780   -0.015396   18.076786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997417    2.033680   18.005334    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987488    4.030016   10.006442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982761    6.004266   10.023805    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979844    6.002432   11.973498    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005367    4.014127   11.980364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986675    4.008912   13.996747    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011780    6.000491   14.008078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996921    6.003152   16.039550    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993133    4.001953   16.031953    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.016610    4.018466   18.019007    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995918    5.989027   18.003997    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.000573    0.001351    9.944977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971476    2.016572   10.013270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997565    2.020457   12.006199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970217   -0.011903   11.988745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013822    0.014795   13.997195    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954048    2.008036   14.003667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.975969    2.011688   16.008561    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.965315   -0.011110   16.009883    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.984281   -0.014337   18.077848    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981008    2.014263   18.087270    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000493    4.007493   10.035773    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992537    6.005843   10.022354    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010103    6.002065   11.992073    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971675    4.024139   11.996976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001129    3.996615   13.994074    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.964339    6.012359   13.983550    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994097    6.013112   16.021267    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.981271    4.023655   16.011765    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.969894    4.019044   18.011008    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.980467    6.012263   18.021663    ( 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 10:15:35  -116.401211  -2.59
iter:   2 10:16:42  -128.604141  -1.89  -2.19
iter:   3 10:17:39  -116.275407  -2.45  -1.70
iter:   4 10:18:35  -115.415698  -2.97  -2.31
iter:   5 10:19:33  -115.402533  -3.78  -2.95
iter:   6 10:20:29  -115.393252c -4.41  -3.04
iter:   7 10:21:31  -115.393577c -5.00  -3.32
iter:   8 10:22:25  -115.390136c -4.82  -3.31
iter:   9 10:23:19  -115.390143c -5.48  -3.59
iter:  10 10:24:17  -115.389594c -5.88  -3.62
iter:  11 10:25:15  -115.389470c -5.65  -3.74
iter:  12 10:26:10  -115.390096c -6.07  -3.94
iter:  13 10:27:06  -115.389313c -6.19  -3.88
iter:  14 10:28:07  -115.389220c -6.31  -3.88
iter:  15 10:29:17  -115.389096c -6.45  -4.25c
iter:  16 10:30:14  -115.389150c -6.90  -4.37c
iter:  17 10:31:12  -115.389120c -7.23  -4.46c
iter:  18 10:32:22  -115.389109c -7.39  -4.55c
iter:  19 10:33:28  -115.389202c -7.50c -4.65c

Converged after 19 iterations.

Dipole moment: (-5.338750, 2.162581, -0.042092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -192.506645
Potential:      +22.205424
External:        +0.000000
XC:             +58.959329
Entropy (-ST):   -2.230319
Local:           -2.932150
--------------------------
Free energy:   -116.504361
Extrapolated:  -115.389202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50422    1.39485
  0   299     -0.48666    1.31828
  0   300     -0.46408    1.21351
  0   301     -0.41909    0.99189

  1   298     -0.44347    1.11329
  1   299     -0.42850    1.03894
  1   300     -0.38791    0.83744
  1   301     -0.36963    0.75001


Fermi level: -0.42071

No gap

Forces in eV/Ang:
  0 Pd   -0.00062   -0.01457    0.01622
  1 Pd    0.01781    0.00677   -0.01920
  2 Au   -0.00152   -0.02205   -0.03891
  3 Pd    0.02690    0.00516   -0.04283
  4 Au   -0.02549   -0.00067    0.01024
  5 Pd   -0.00164   -0.00401   -0.01521
  6 Pd   -0.03639   -0.04105    0.02978
  7 Pd    0.00606    0.01723    0.02642
  8 Au    0.02459    0.00634    0.07806
  9 Pd    0.00828    0.01169    0.00382
 10 Pd   -0.01258    0.00741   -0.03492
 11 Pd    0.01308   -0.00267    0.00324
 12 Pd    0.01150    0.01553    0.04500
 13 Pd   -0.01159   -0.00259   -0.00043
 14 Pd   -0.00654    0.01319   -0.00598
 15 Au   -0.00593    0.00755   -0.02341
 16 Pd   -0.03391    0.03053   -0.02706
 17 Pd   -0.00078   -0.00758   -0.10335
 18 Pd    0.00418   -0.00121    0.02203
 19 Pd    0.01544   -0.02315    0.00868
 20 Au   -0.00980   -0.01286   -0.12692
 21 Pd   -0.01614    0.02446    0.01135
 22 Pd   -0.00514   -0.04899   -0.04687
 23 Pd   -0.01182    0.02186   -0.04376
 24 Pd   -0.00143    0.00322   -0.01874
 25 Pd    0.01831   -0.02320   -0.00723
 26 Pd    0.02462   -0.04055    0.04811
 27 Pd    0.01020    0.02331    0.06438
 28 Au   -0.03078   -0.00460    0.11801
 29 Au    0.00340    0.00838    0.07814
 30 Pd    0.01430    0.00198    0.00436
 31 Pd   -0.00888   -0.01868   -0.01849
 32 Pd   -0.02296    0.04858   -0.05517
 33 Pd    0.02055   -0.01982   -0.00615
 34 Pd   -0.01099    0.00690   -0.00124
 35 Pd    0.01306    0.01412    0.01650
 36 Pd    0.02405    0.02898   -0.01578
 37 Au    0.02150   -0.00819    0.02475
 38 Pd   -0.00601    0.00681    0.00260
 39 Pd   -0.00827   -0.01647   -0.00331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985543   -0.026821   10.014925    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012077    2.020055    9.999887    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989588    2.019961   11.972848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009964   -0.001861   11.979106    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.972233    0.003000   14.020159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021928    2.019568   14.003715    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008827    2.019762   16.025952    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008998    0.008428   16.029242    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.010344   -0.016563   18.101079    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000025    2.041081   18.004401    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985117    4.035703    9.999005    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983418    6.001324   10.028499    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982190    6.003591   11.979112    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004700    4.014603   11.976670    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985499    4.010438   13.990480    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.012172    6.001185   14.002653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995058    6.007701   16.038394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993444    4.001473   16.015961    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.022548    4.019215   18.023546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999330    5.979313   18.002009    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999590   -0.000400    9.910986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.965223    2.022775   10.017371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996419    2.013032   11.996730    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.965852   -0.009089   11.977566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014320    0.016145   13.989083    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954030    2.006155   14.000770    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.980553    2.006181   16.019747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.963189   -0.006587   16.024762    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.977059   -0.017090   18.109936    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.980786    2.017193   18.111029    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.003351    4.006824   10.042402    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992203    6.000718   10.021761    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.007086    6.009766   11.979911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973953    4.022094   11.995837    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000282    3.996217   13.991261    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.963118    6.013141   13.979405    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995965    6.018009   16.019325    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983500    4.019682   16.016480    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.963590    4.021222   18.009315    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.978171    6.009302   18.022265    ( 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 10:34:55  -116.208612  -2.56
iter:   2 10:36:05  -124.961383  -2.02  -2.23
iter:   3 10:37:06  -115.910905  -2.49  -1.78
iter:   4 10:38:06  -115.432173  -3.17  -2.44
iter:   5 10:39:03  -115.421036  -3.91  -2.99
iter:   6 10:40:01  -115.414877c -4.34  -3.03
iter:   7 10:41:04  -115.409342c -5.01  -3.23
iter:   8 10:42:03  -115.407461c -4.79  -3.36
iter:   9 10:43:06  -115.407576c -5.48  -3.55
iter:  10 10:44:05  -115.406486c -5.53  -3.59
iter:  11 10:45:03  -115.406567c -5.74  -3.84
iter:  12 10:46:01  -115.406304c -6.15  -3.95
iter:  13 10:47:01  -115.406727c -6.13  -3.97
iter:  14 10:48:00  -115.406141c -6.52  -4.08c
iter:  15 10:48:56  -115.406152c -6.50  -4.04c
iter:  16 10:49:54  -115.406221c -6.95  -4.41c
iter:  17 10:50:52  -115.406203c -7.40c -4.49c

Converged after 17 iterations.

Dipole moment: (-5.556509, 2.207211, -0.045361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -195.486235
Potential:      +24.640017
External:        +0.000000
XC:             +59.490471
Entropy (-ST):   -2.225855
Local:           -2.937529
--------------------------
Free energy:   -116.519131
Extrapolated:  -115.406203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50844    1.39197
  0   299     -0.49254    1.32264
  0   300     -0.47000    1.21834
  0   301     -0.42496    0.99673

  1   298     -0.44629    1.10299
  1   299     -0.43098    1.02679
  1   300     -0.39501    0.84816
  1   301     -0.37568    0.75537


Fermi level: -0.42562

No gap

Forces in eV/Ang:
  0 Pd    0.00393    0.00313   -0.01521
  1 Pd   -0.01899   -0.00296   -0.02703
  2 Au    0.01821   -0.00672   -0.03197
  3 Pd    0.00178    0.01793   -0.03378
  4 Au   -0.01665    0.01648    0.01858
  5 Pd   -0.00940   -0.02990    0.03004
  6 Pd   -0.00878   -0.03167    0.01718
  7 Pd   -0.00375    0.00866    0.01699
  8 Au    0.01492   -0.00297    0.01024
  9 Pd   -0.00619    0.00241    0.00964
 10 Pd    0.00012   -0.01716   -0.01196
 11 Pd    0.00009    0.00620   -0.04056
 12 Pd   -0.01651    0.01434    0.00691
 13 Pd   -0.01417   -0.02163    0.01539
 14 Pd   -0.01454   -0.01710    0.03505
 15 Au    0.00767    0.03910    0.00744
 16 Pd   -0.02451    0.02324    0.00005
 17 Pd   -0.01745   -0.01935   -0.03781
 18 Pd   -0.00777    0.00083   -0.00197
 19 Pd   -0.00416    0.00438    0.00558
 20 Au   -0.00179   -0.01180   -0.06218
 21 Pd    0.01282   -0.00021   -0.03568
 22 Pd   -0.00253   -0.02050   -0.00577
 23 Pd   -0.00740   -0.00516   -0.01538
 24 Pd    0.00973    0.00222    0.04196
 25 Pd    0.00367   -0.01590    0.00967
 26 Pd    0.01378   -0.03374    0.00204
 27 Pd    0.00978    0.01019    0.04121
 28 Au   -0.01127   -0.00596    0.03572
 29 Au    0.00306    0.00032    0.03688
 30 Pd    0.00275    0.01152   -0.03950
 31 Pd   -0.00066    0.00128   -0.02765
 32 Pd    0.01370    0.01942    0.00203
 33 Pd    0.00186    0.00271    0.01965
 34 Pd    0.02201   -0.00118   -0.00307
 35 Pd   -0.00590    0.02352    0.04015
 36 Pd    0.02412    0.03327   -0.00500
 37 Au    0.01122    0.00217    0.00038
 38 Pd    0.02057    0.00080    0.00954
 39 Pd    0.00037   -0.00486    0.00510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985638   -0.029329   10.014343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012515    2.021202    9.994741    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.992149    2.018300   11.967694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011953    0.000319   11.973030    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970376    0.005463   14.021534    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020923    2.015917   14.003829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005872    2.014956   16.030889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009497    0.009307   16.033163    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.014642   -0.017764   18.112009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000299    2.044845   18.005256    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984418    4.036252    9.994579    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983268    6.000664   10.025400    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981036    6.005602   11.981636    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002834    4.012141   11.976942    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983263    4.008322   13.991660    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.013351    6.006810   14.001658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992689    6.012145   16.038857    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991406    3.999378   16.006825    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.024479    4.019705   18.024923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999960    5.975650   18.001280    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999335   -0.002300    9.889934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964098    2.024948   10.014241    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995705    2.008237   11.992755    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.963067   -0.009046   11.971422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015623    0.016701   13.990814    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954045    2.004329   14.000789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984487    2.000606   16.024539    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.962804   -0.003441   16.036124    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.973216   -0.019031   18.126752    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.980847    2.018399   18.124818    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.004625    4.007855   10.040347    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992231    5.998997   10.018328    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008148    6.014617   11.976133    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.974630    4.022072   11.998365    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.003363    3.995714   13.989493    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.961093    6.015919   13.981508    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998889    6.023845   16.018304    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.985032    4.017421   16.018151    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.963269    4.022103   18.009547    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.977293    6.007913   18.023607    ( 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 10:52:16  -115.541731  -3.03
iter:   2 10:53:13  -115.588354  -3.15  -2.61
iter:   3 10:54:10  -115.709579c -3.47  -2.61
iter:   4 10:55:05  -115.416293c -4.04  -2.47
iter:   5 10:56:03  -115.414475c -4.95  -3.35
iter:   6 10:57:00  -115.412833c -4.98  -3.46
iter:   7 10:57:55  -115.412386c -5.48  -3.65
iter:   8 10:58:52  -115.412393c -6.03  -3.77
iter:   9 10:59:51  -115.412193c -5.88  -3.85
iter:  10 11:00:55  -115.413514c -6.07  -3.95
iter:  11 11:01:56  -115.412320c -6.36  -3.77
iter:  12 11:02:54  -115.412332c -6.85  -4.16c
iter:  13 11:04:00  -115.412285c -6.63  -4.29c
iter:  14 11:05:08  -115.412200c -6.89  -4.44c
iter:  15 11:06:06  -115.412191c -7.31  -4.55c
iter:  16 11:07:04  -115.412069c -7.33  -4.59c
iter:  17 11:08:11  -115.412203c -7.66c -4.50c

Converged after 17 iterations.

Dipole moment: (-5.537537, 2.121002, -0.044770) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -197.936430
Potential:      +26.692483
External:        +0.000000
XC:             +59.886148
Entropy (-ST):   -2.223428
Local:           -2.942690
--------------------------
Free energy:   -116.523918
Extrapolated:  -115.412203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51071    1.39363
  0   299     -0.49473    1.32409
  0   300     -0.47258    1.22173
  0   301     -0.42728    0.99895

  1   298     -0.44760    1.10022
  1   299     -0.43213    1.02321
  1   300     -0.39792    0.85322
  1   301     -0.37788    0.75690


Fermi level: -0.42749

No gap

Forces in eV/Ang:
  0 Pd   -0.00031    0.00306   -0.02278
  1 Pd   -0.00724   -0.00524   -0.02459
  2 Au   -0.00962    0.00107   -0.01159
  3 Pd    0.01128    0.00137   -0.02249
  4 Au   -0.02068    0.00946    0.00762
  5 Pd    0.00935   -0.01845    0.02661
  6 Pd   -0.00440   -0.01646    0.01606
  7 Pd   -0.00151    0.00639    0.02148
  8 Au    0.00312   -0.00197   -0.01231
  9 Pd   -0.00120   -0.00310   -0.00364
 10 Pd   -0.00042   -0.01008    0.01098
 11 Pd   -0.00046    0.00205   -0.02227
 12 Pd   -0.00909   -0.00120   -0.00501
 13 Pd    0.00638    0.00541    0.01626
 14 Pd   -0.00123   -0.00396    0.02109
 15 Au    0.00334    0.00848    0.00280
 16 Pd   -0.01144    0.00798    0.00179
 17 Pd    0.00553   -0.00546   -0.00436
 18 Pd   -0.01076    0.00036   -0.02312
 19 Pd   -0.00222    0.00674   -0.01608
 20 Au    0.00051   -0.00466   -0.01347
 21 Pd    0.01039   -0.00735   -0.02719
 22 Pd    0.00104   -0.00408   -0.00732
 23 Pd   -0.00515    0.00182   -0.00582
 24 Pd    0.01000    0.01238    0.02691
 25 Pd    0.00227   -0.01736    0.00339
 26 Pd   -0.00245   -0.00705   -0.00134
 27 Pd    0.01422    0.00662    0.02260
 28 Au   -0.00264   -0.00013   -0.00598
 29 Au    0.00295   -0.00778    0.00845
 30 Pd   -0.00310    0.00878   -0.01645
 31 Pd    0.00136    0.00280   -0.01624
 32 Pd   -0.00066    0.00106    0.00234
 33 Pd    0.00020    0.00021   -0.00086
 34 Pd   -0.00623   -0.00240    0.00390
 35 Pd    0.00632    0.02198    0.03075
 36 Pd    0.00499    0.00304    0.01179
 37 Au   -0.00196    0.00336    0.00224
 38 Pd    0.01485   -0.00147   -0.01970
 39 Pd    0.00326    0.00399    0.00166

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.244    19.244   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.858    88.858   1.3% ||
Hamiltonian:                                13.202     0.083   0.0% |
 Atomic:                                     1.896     1.017   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              7.566     7.566   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.533     3.533   0.1% |
LCAO initialization:                        78.478     0.448   0.0% |
 LCAO eigensolver:                           7.582     0.002   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.485     0.485   0.0% |
  Potential matrix:                          6.925     6.925   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              68.506    68.506   1.0% |
 Set positions (LCAO WFS):                   1.941     0.378   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.114     1.114   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.772     0.772   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                6498.146   379.623   5.6% |-|
 Davidson:                                5388.110  1146.455  17.0% |------|
  Apply H:                                 456.686   449.144   6.7% |--|
   HMM T:                                    7.542     7.542   0.1% |
  Subspace diag:                           890.435     0.032   0.0% |
   calc_h_matrix:                          623.135   162.095   2.4% ||
    Apply H:                               461.040   453.270   6.7% |--|
     HMM T:                                  7.770     7.770   0.1% |
   diagonalize:                             15.739    15.739   0.2% |
   rotate_psi:                             251.530   251.530   3.7% ||
  calc. matrices:                         1979.331  1062.415  15.8% |-----|
   Apply H:                                916.917   901.428  13.4% |----|
    HMM T:                                  15.489    15.489   0.2% |
  diagonalize:                             390.880   390.880   5.8% |-|
  rotate_psi:                              524.322   524.322   7.8% |--|
 Density:                                  434.588     0.006   0.0% |
  Atomic density matrices:                   3.532     3.532   0.1% |
  Mix:                                     156.707   156.707   2.3% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          274.241   274.235   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              274.398     1.157   0.0% |
  Atomic:                                   73.874    57.000   0.8% |
   XC Correction:                           16.874    16.874   0.3% |
  Calculate atomic Hamiltonians:           131.581   131.581   2.0% ||
  Communicate:                               0.415     0.415   0.0% |
  Poisson:                                   0.940     0.940   0.0% |
  XC 3D grid:                               66.432    66.432   1.0% |
 Orthonormalize:                            21.427     0.002   0.0% |
  calc_s_matrix:                             3.650     3.650   0.1% |
  inverse-cholesky:                          0.276     0.276   0.0% |
  projections:                              11.719    11.719   0.2% |
  rotate_psi_s:                              5.779     5.779   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.177    38.177   0.6% |
-------------------------------------------------------------------
Total:                                              6736.903 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:08:33 2023
