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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 08:59:40 2023
Arch:   x86_64
Pid:    89590
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: -8145073.452994

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: 186.73 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     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 Au     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 Au     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 Pd     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 09:01:29  -150.656048
iter:   2 09:02:05  -145.570946  -1.25  -1.20
iter:   3 09:02:40  -151.976070  -1.49  -1.24
iter:   4 09:03:15  -136.213448  -1.49  -1.22
iter:   5 09:03:51  -127.038728  -0.67  -1.31
iter:   6 09:04:25  -122.527831  -1.42  -1.62
iter:   7 09:05:00  -119.050110  -2.09  -1.78
iter:   8 09:05:35  -117.200748  -1.83  -1.83
iter:   9 09:06:10  -117.821219  -2.44  -1.97
iter:  10 09:06:45  -116.432342  -2.42  -1.96
iter:  11 09:07:20  -116.075922  -2.86  -2.14
iter:  12 09:07:55  -116.039325  -2.80  -2.28
iter:  13 09:08:30  -115.758247  -3.21  -2.35
iter:  14 09:09:05  -115.740176c -3.34  -2.60
iter:  15 09:09:40  -115.695363c -3.92  -2.73
iter:  16 09:10:15  -115.699617c -3.94  -2.89
iter:  17 09:10:50  -115.679686c -4.34  -2.98
iter:  18 09:11:25  -115.678454c -4.81  -3.25
iter:  19 09:12:00  -115.679831c -5.27  -3.33
iter:  20 09:12:35  -115.678217c -5.43  -3.36
iter:  21 09:13:11  -115.678978c -5.13  -3.50
iter:  22 09:13:46  -115.677978c -5.88  -3.63
iter:  23 09:14:21  -115.678601c -6.41  -3.73
iter:  24 09:14:56  -115.677846c -5.99  -3.70
iter:  25 09:15:31  -115.677363c -5.98  -3.85
iter:  26 09:16:02  -115.677658c -6.44  -3.86
iter:  27 09:16:35  -115.677569c -6.68  -4.03c
iter:  28 09:17:09  -115.677908c -6.45  -4.11c
iter:  29 09:17:44  -115.677604c -7.02  -4.14c
iter:  30 09:18:16  -115.677861c -6.59  -4.23c
iter:  31 09:18:51  -115.677874c -7.29  -4.35c
iter:  32 09:19:26  -115.677688c -7.40c -4.42c

Converged after 32 iterations.

Dipole moment: (-4.638171, 0.058895, 0.039395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -188.238606
Potential:      +13.995685
External:        +0.000000
XC:             +62.863476
Entropy (-ST):   -2.323671
Local:           -3.136407
--------------------------
Free energy:   -116.839523
Extrapolated:  -115.677688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52769    1.45533
  0   301     -0.50885    1.37754
  0   302     -0.48305    1.26197
  0   303     -0.43903    1.04808

  1   300     -0.44933    1.09925
  1   301     -0.42861    0.99602
  1   302     -0.41421    0.92415
  1   303     -0.39277    0.81883


Fermi level: -0.42941

No gap

Forces in eV/Ang:
  0 Au    0.11377    0.31306   -0.51009
  1 Pd   -0.00924    0.18383    0.11239
  2 Pd    0.00527    0.03829   -0.05975
  3 Pd    0.12251    0.00558    0.07776
  4 Pd   -0.14149   -0.01443    0.18969
  5 Au   -0.00276   -0.00365   -0.02214
  6 Pd   -0.26696    0.00719    0.08265
  7 Pd    0.00211   -0.27392    0.05537
  8 Pd   -0.09709   -0.08957   -0.19309
  9 Au   -0.00328   -0.00361    0.34051
 10 Pd    0.20154   -0.19750   -0.07033
 11 Pd    0.12298   -0.18024    0.00128
 12 Au    0.39824   -0.05040    0.24688
 13 Pd    0.12729   -0.00838   -0.17270
 14 Pd   -0.01027    0.01230    0.28061
 15 Pd    0.12532    0.00829    0.15891
 16 Pd   -0.00430   -0.00742    0.09896
 17 Pd    0.00039    0.26341    0.08198
 18 Pd   -0.08789    0.09105   -0.19968
 19 Pd    0.00434    0.00653   -0.22850
 20 Au   -0.11803    0.11992   -0.33610
 21 Pd    0.01622    0.03893   -0.00058
 22 Pd   -0.00640    0.04756   -0.04570
 23 Pd   -0.12580    0.27239    0.31592
 24 Pd    0.15161   -0.14893    0.04294
 25 Pd    0.00182   -0.12707    0.15747
 26 Pd    0.27022    0.01131    0.05931
 27 Pd   -0.00053   -0.00446    0.07833
 28 Pd    0.09835   -0.09661   -0.18669
 29 Pd    0.00354   -0.01463   -0.22885
 30 Pd   -0.21571   -0.06882    0.06164
 31 Au   -0.18201   -0.06698   -0.69046
 32 Pd   -0.28327   -0.04537    0.19159
 33 Au   -0.17244   -0.39356    0.06441
 34 Pd    0.00921    0.13708    0.14841
 35 Pd   -0.12807    0.13830    0.37130
 36 Pd    0.00595   -0.01125    0.07467
 37 Pd    0.00148    0.00385    0.09817
 38 Pd    0.08873    0.09704   -0.19327
 39 Pd   -0.00426    0.01116   -0.26099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999586    0.031306    9.948991    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992733    2.023831   10.011239    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988736    2.009276   11.999472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005908    0.000558   12.013224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974060   -0.001443   14.029864    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993381    2.005082   14.008680    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.961514    2.006166   16.024607    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993868   -0.027392   16.021879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978500   -0.008957   18.002480    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993328    2.005086   18.055840    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008363    3.991144    9.992967    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005954    5.998319   10.000128    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.028033    6.011303   12.030135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006386    4.010057   11.988178    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987182    4.012124   14.038956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006188    6.017171   14.026786    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987779    6.015601   16.026238    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993696    4.037236   16.024540    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979421    4.020000   18.001822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994090    6.016995   17.998940    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.987301    0.011992    9.966390    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984384    2.009341    9.999942    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998464    2.010203   12.000877    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970182    0.027239   12.037039    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014265   -0.014893   14.015189    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982944    1.992741   14.026642    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.026126    2.006579   16.022273    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982709   -0.000446   16.024175    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008938   -0.009661   18.003120    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983116    2.003984   17.998905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.977533    4.004013   10.006164    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.964561    6.009644    9.930954    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970777    6.011805   12.024607    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.965518    3.971539   12.011889    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000025    4.024603   14.025736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969954    6.030172   14.048025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999699    6.015218   16.023809    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982909    4.011280   16.026159    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007977    4.020598   18.002463    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982336    6.017458   17.995691    ( 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 09:20:22  -133.854010  -1.41
iter:   2 09:21:00  -210.906826  -0.74  -1.60
iter:   3 09:21:38  -125.219811  -1.46  -1.24
iter:   4 09:22:17  -116.534459  -1.90  -1.83
iter:   5 09:22:56  -116.020961  -2.58  -2.31
iter:   6 09:23:35  -115.959283  -3.33  -2.51
iter:   7 09:24:14  -116.010138c -3.37  -2.58
iter:   8 09:24:52  -115.918972c -3.53  -2.53
iter:   9 09:25:31  -115.859850c -4.03  -2.70
iter:  10 09:26:09  -115.856044c -4.22  -2.99
iter:  11 09:26:48  -115.851038c -4.55  -3.11
iter:  12 09:27:27  -115.849287c -4.65  -3.25
iter:  13 09:28:06  -115.851702c -5.22  -3.35
iter:  14 09:28:46  -115.848641c -5.24  -3.40
iter:  15 09:29:25  -115.848371c -5.37  -3.58
iter:  16 09:30:04  -115.848258c -5.60  -3.76
iter:  17 09:30:43  -115.848205c -6.05  -3.89
iter:  18 09:31:23  -115.848502c -6.05  -4.00
iter:  19 09:32:02  -115.847884c -6.31  -4.16c
iter:  20 09:32:41  -115.848261c -6.57  -3.96
iter:  21 09:33:20  -115.848275c -7.02  -4.37c
iter:  22 09:33:59  -115.848377c -7.23  -4.41c
iter:  23 09:34:39  -115.848386c -7.32  -4.47c
iter:  24 09:35:18  -115.848401c -7.38  -4.55c
iter:  25 09:35:57  -115.848534c -7.71c -4.63c

Converged after 25 iterations.

Dipole moment: (-5.275972, -0.253469, 0.047213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -194.363808
Potential:      +19.388404
External:        +0.000000
XC:             +63.459807
Entropy (-ST):   -2.324725
Local:           -3.170574
--------------------------
Free energy:   -117.010896
Extrapolated:  -115.848534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53689    1.46728
  0   301     -0.52185    1.40648
  0   302     -0.49292    1.27917
  0   303     -0.44110    1.02765

  1   300     -0.45055    1.07476
  1   301     -0.43193    0.98179
  1   302     -0.40616    0.85401
  1   303     -0.40032    0.82554


Fermi level: -0.43557

No gap

Forces in eV/Ang:
  0 Au    0.00041   -0.00067   -0.15532
  1 Pd    0.01772    0.06648    0.03740
  2 Pd    0.04111   -0.03682    0.03874
  3 Pd    0.00841    0.03859   -0.02296
  4 Pd    0.00391    0.00121    0.09195
  5 Au    0.02179   -0.00512    0.14675
  6 Pd    0.07648   -0.00401    0.06782
  7 Pd    0.01526    0.07488    0.02047
  8 Pd   -0.03562   -0.03171   -0.08907
  9 Au    0.00419   -0.00921    0.07331
 10 Pd    0.01097   -0.00435    0.01918
 11 Pd    0.02832   -0.02247   -0.03683
 12 Au   -0.19644    0.02548   -0.11001
 13 Pd    0.02422   -0.05987    0.08346
 14 Pd   -0.03649    0.00496    0.08753
 15 Pd    0.03502    0.00691    0.12846
 16 Pd   -0.02177    0.00316   -0.00247
 17 Pd    0.01185   -0.07734    0.06682
 18 Pd   -0.03014    0.03236   -0.08771
 19 Pd    0.00901    0.00801   -0.05244
 20 Au   -0.02435    0.02744   -0.15473
 21 Pd   -0.01031   -0.02191   -0.05608
 22 Pd   -0.06839   -0.07003    0.02876
 23 Pd    0.03327   -0.11514   -0.10607
 24 Pd   -0.01793    0.01268    0.09625
 25 Pd   -0.01093    0.00421    0.11101
 26 Pd   -0.07650   -0.00240    0.02131
 27 Pd   -0.01382   -0.01854    0.04608
 28 Pd    0.03591   -0.03521   -0.08850
 29 Pd   -0.00248   -0.01367   -0.05173
 30 Pd   -0.05860   -0.00948   -0.00888
 31 Au    0.01684   -0.01209   -0.07912
 32 Pd    0.10147    0.01852   -0.03960
 33 Au    0.06102    0.20471    0.00180
 34 Pd    0.00039   -0.00512    0.11598
 35 Pd    0.02358   -0.04683    0.01507
 36 Pd    0.02059    0.00162    0.04244
 37 Pd   -0.01138    0.02283   -0.00884
 38 Pd    0.03075    0.03580   -0.08593
 39 Pd   -0.00724    0.01000   -0.10220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001164    0.035464    9.926085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994435    2.033169   10.016614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993047    2.005996   12.002661    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008429    0.004612   12.011906    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972552   -0.001512   14.041908    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995591    2.004505   14.023515    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.965796    2.005850   16.032717    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995470   -0.023369   16.024738    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973515   -0.013436   17.990687    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993715    2.004087   18.067998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012216    3.988029    9.993996    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010535    5.993568    9.996348    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.013152    6.013249   12.022124    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010602    4.003769   11.994453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983280    4.012802   14.051772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011492    6.017996   14.042180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985476    6.015826   16.027320    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994923    4.032816   16.032538    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975126    4.024566   17.990081    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995078    6.017910   17.990446    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.983197    0.016441    9.945895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983540    2.007608    9.994150    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991326    2.003624   12.003226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971915    0.019044   12.030367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014463   -0.015596   14.025695    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981841    1.991460   14.040216    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.021886    2.006484   16.025271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981276   -0.002419   16.029985    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.013969   -0.014596   17.991473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982908    2.002377   17.990479    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.968577    4.002105   10.006081    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.963840    6.007493    9.913471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977416    6.013102   12.023110    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.969482    3.987335   12.012945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000189    4.025925   14.039701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.970657    6.027209   14.054593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001902    6.015233   16.029195    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981755    4.013686   16.026573    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012347    4.025601   17.990991    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981532    6.018640   17.981627    ( 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 09:36:55  -119.720320  -2.27
iter:   2 09:37:35  -150.366141  -1.38  -1.93
iter:   3 09:38:14  -119.002546  -2.06  -1.48
iter:   4 09:38:54  -115.995379  -2.46  -2.05
iter:   5 09:39:34  -115.903159  -3.30  -2.68
iter:   6 09:40:15  -115.902966c -4.10  -2.92
iter:   7 09:40:54  -115.891142c -4.33  -2.94
iter:   8 09:41:35  -115.895854c -4.34  -3.13
iter:   9 09:42:14  -115.883026c -4.72  -3.05
iter:  10 09:42:57  -115.881399c -5.34  -3.38
iter:  11 09:43:38  -115.879429c -5.20  -3.51
iter:  12 09:44:20  -115.881899c -5.64  -3.64
iter:  13 09:45:01  -115.879693c -5.71  -3.61
iter:  14 09:45:43  -115.879093c -6.13  -3.89
iter:  15 09:46:25  -115.879709c -5.97  -3.76
iter:  16 09:47:07  -115.879307c -6.28  -4.08c
iter:  17 09:47:52  -115.879451c -6.71  -4.29c
iter:  18 09:48:54  -115.879112c -6.81  -4.31c
iter:  19 09:49:56  -115.879302c -7.19  -4.45c
iter:  20 09:50:57  -115.879235c -7.44c -4.70c

Converged after 20 iterations.

Dipole moment: (-5.319741, -0.075734, 0.050854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.351245
Potential:      +20.206907
External:        +0.000000
XC:             +63.567571
Entropy (-ST):   -2.322268
Local:           -3.141335
--------------------------
Free energy:   -117.040369
Extrapolated:  -115.879235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53753    1.46450
  0   301     -0.52464    1.41247
  0   302     -0.49547    1.28468
  0   303     -0.44213    1.02604

  1   300     -0.44934    1.06202
  1   301     -0.42856    0.95822
  1   302     -0.40341    0.83398
  1   303     -0.40052    0.81996


Fermi level: -0.43692

No gap

Forces in eV/Ang:
  0 Au    0.02242   -0.00594   -0.07448
  1 Pd   -0.00057    0.02155    0.00216
  2 Pd   -0.02583   -0.03264    0.04837
  3 Pd   -0.03033   -0.04203   -0.01452
  4 Pd    0.01114   -0.01449    0.00922
  5 Au   -0.01123   -0.00080    0.05294
  6 Pd    0.05632   -0.00232    0.04379
  7 Pd    0.00366    0.05452    0.03725
  8 Pd   -0.00604   -0.01695   -0.02953
  9 Au    0.00820   -0.01169    0.05958
 10 Pd    0.00290   -0.00417    0.02190
 11 Pd    0.00155   -0.00143    0.02051
 12 Au    0.00224    0.05392   -0.04397
 13 Pd   -0.02201    0.04018    0.12601
 14 Pd    0.01162    0.00476    0.00820
 15 Pd   -0.03132   -0.00034   -0.01671
 16 Pd    0.01639    0.00437   -0.03173
 17 Pd   -0.00355   -0.05609    0.04723
 18 Pd   -0.01649    0.01684   -0.03125
 19 Pd   -0.00087    0.01112   -0.01427
 20 Au   -0.01332    0.00792   -0.08569
 21 Pd   -0.01459    0.01130    0.02270
 22 Pd    0.05778   -0.02474    0.04152
 23 Pd    0.00510   -0.02902   -0.07673
 24 Pd    0.00910    0.00192    0.02493
 25 Pd   -0.00905    0.00742   -0.01376
 26 Pd   -0.05072   -0.00378    0.04166
 27 Pd   -0.00671    0.00711   -0.02455
 28 Pd    0.00688   -0.00678   -0.02230
 29 Pd   -0.00807   -0.00007   -0.01375
 30 Pd   -0.00189   -0.01013    0.01018
 31 Au   -0.00695    0.00187   -0.06958
 32 Pd    0.02774    0.03997   -0.02954
 33 Au   -0.01020    0.00258   -0.00200
 34 Pd    0.01184   -0.01629    0.01994
 35 Pd    0.00881    0.00266    0.00138
 36 Pd   -0.00236    0.00596   -0.01094
 37 Pd   -0.00523   -0.01633   -0.01875
 38 Pd    0.01746    0.00651   -0.02295
 39 Pd    0.00156   -0.00223   -0.01720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005186    0.037365    9.906674    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994843    2.039787   10.019074    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990925    2.000762   12.009889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005679    0.000232   12.009895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972946   -0.003550   14.047728    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994749    2.004202   14.035125    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973494    2.005472   16.041492    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996467   -0.016026   16.030886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970722   -0.017508   17.982194    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.994924    2.002189   18.081316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.014708    3.985611    9.996945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012716    5.991092    9.997948    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010658    6.020882   12.014846    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009517    4.007199   12.012577    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983593    4.013708   14.058104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009481    6.018243   14.045405    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986951    6.016450   16.023830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994826    4.025091   16.041740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971181    4.028655   17.981343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995285    6.019719   17.984867    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.979601    0.019425    9.926506    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981389    2.008769    9.995415    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996871    1.998475   12.009335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972568    0.013837   12.019403    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016435   -0.016229   14.032492    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980290    1.991487   14.043269    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014969    2.005996   16.032075    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979928   -0.002091   16.028828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.016895   -0.017471   17.984028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981773    2.001805   17.984990    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.964580    3.999841   10.007704    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.961858    6.006778    9.895577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981921    6.018679   12.019537    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.968553    3.990782   12.013293    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001875    4.024761   14.047371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.971480    6.027278   14.058487    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.002292    6.015989   16.029723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980701    4.012249   16.024620    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016450    4.028461   17.983483    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981474    6.018756   17.973786    ( 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 09:52:30  -118.157659  -2.53
iter:   2 09:53:32  -141.239011  -1.58  -2.04
iter:   3 09:54:34  -117.884218  -2.21  -1.55
iter:   4 09:55:36  -115.969360  -2.69  -2.12
iter:   5 09:56:37  -115.905067  -3.50  -2.81
iter:   6 09:57:41  -115.905220c -4.41  -3.11
iter:   7 09:58:42  -115.898633c -4.67  -3.12
iter:   8 09:59:45  -115.897841c -4.57  -3.28
iter:   9 10:00:43  -115.894194c -5.20  -3.35
iter:  10 10:01:30  -115.893521c -5.75  -3.62
iter:  11 10:02:14  -115.892323c -5.53  -3.74
iter:  12 10:03:04  -115.893077c -6.09  -3.64
iter:  13 10:04:00  -115.892217c -6.19  -3.94
iter:  14 10:05:03  -115.892226c -6.13  -3.76
iter:  15 10:06:07  -115.892268c -6.56  -4.08c
iter:  16 10:07:08  -115.892513c -6.78  -4.22c
iter:  17 10:08:11  -115.892599c -7.25  -4.49c
iter:  18 10:09:12  -115.892393c -7.44c -4.53c

Converged after 18 iterations.

Dipole moment: (-5.358041, 0.238649, 0.054575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.859688
Potential:      +20.584729
External:        +0.000000
XC:             +63.678134
Entropy (-ST):   -2.318797
Local:           -3.136170
--------------------------
Free energy:   -117.051792
Extrapolated:  -115.892393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53989    1.46286
  0   301     -0.52786    1.41431
  0   302     -0.49816    1.28425
  0   303     -0.44483    1.02565

  1   300     -0.44959    1.04943
  1   301     -0.42784    0.94077
  1   302     -0.40815    0.84355
  1   303     -0.40055    0.80674


Fermi level: -0.43970

No gap

Forces in eV/Ang:
  0 Au    0.01436    0.00881   -0.03290
  1 Pd   -0.00087    0.01021    0.02969
  2 Pd   -0.01000   -0.01895    0.01081
  3 Pd    0.00789    0.01493   -0.00752
  4 Pd    0.00023    0.00370   -0.01920
  5 Au    0.00112   -0.02381   -0.04227
  6 Pd   -0.00240   -0.00418    0.00424
  7 Pd    0.00190    0.00126    0.01195
  8 Pd   -0.00150   -0.00795    0.01196
  9 Au    0.00397   -0.00503    0.06339
 10 Pd   -0.00168    0.00366    0.02912
 11 Pd   -0.00074   -0.01512    0.01015
 12 Au   -0.01102    0.00866   -0.01925
 13 Pd   -0.00681    0.01323    0.04612
 14 Pd   -0.00285    0.00372   -0.02977
 15 Pd   -0.00512    0.00617   -0.01445
 16 Pd    0.02192   -0.00021   -0.02322
 17 Pd    0.00269   -0.00043    0.01183
 18 Pd   -0.00687    0.00782    0.01153
 19 Pd   -0.00243    0.00472    0.00753
 20 Au   -0.01638    0.01214   -0.03197
 21 Pd    0.00002    0.01321    0.01587
 22 Pd   -0.00298   -0.01640    0.01544
 23 Pd    0.00034   -0.01103   -0.04332
 24 Pd   -0.00809    0.00208   -0.02047
 25 Pd    0.01344   -0.00988   -0.01456
 26 Pd   -0.00487   -0.00313    0.01868
 27 Pd    0.00875    0.02465   -0.03387
 28 Pd    0.00116    0.00066    0.02348
 29 Pd   -0.00263   -0.00046    0.00937
 30 Pd    0.00279   -0.00535    0.02427
 31 Au   -0.00282   -0.00736   -0.03752
 32 Pd    0.01111    0.01949   -0.01558
 33 Au    0.00460    0.00576   -0.00396
 34 Pd   -0.00014    0.00006   -0.01783
 35 Pd    0.00819    0.00412   -0.03521
 36 Pd   -0.02763   -0.00334   -0.03573
 37 Pd    0.00702   -0.02501   -0.02331
 38 Pd    0.00518   -0.00103    0.01894
 39 Pd    0.00730   -0.00270    0.01213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.008345    0.039563    9.894741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994997    2.043873   10.024172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989459    1.996583   12.013524    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006261    0.001384   12.008282    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972875   -0.003630   14.048023    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994876    2.000958   14.034143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975543    2.004798   16.045220    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997138   -0.013623   16.034400    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969256   -0.020108   17.980255    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.995803    2.000925   18.094486    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015619    3.985051   10.001604    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013699    5.987919    9.999344    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.007314    6.024233   12.009723    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008794    4.009248   12.023999    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982931    4.014508   14.057274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008830    6.019196   14.045923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989988    6.016610   16.020007    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995266    4.022651   16.046562    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968774    4.031254   17.979285    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995120    6.020912   17.983435    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.976051    0.022291    9.915006    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980738    2.010659    9.997276    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997298    1.994344   12.013199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972895    0.010339   12.010304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015999   -0.016263   14.032672    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981521    1.990027   14.043553    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012187    2.005452   16.036658    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980569    0.001023   16.024686    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.018358   -0.018673   17.983892    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981106    2.001432   17.983828    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.962918    3.998320   10.011328    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.960806    6.005391    9.883883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985088    6.022828   12.016485    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.969200    3.993785   12.012999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.002332    4.024643   14.048507    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.972779    6.027615   14.055737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999005    6.015753   16.025751    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981223    4.008829   16.021136    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.018688    4.029618   17.982751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982332    6.018553   17.971799    ( 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 10:10:47  -116.165978  -3.22
iter:   2 10:11:48  -121.379294  -2.45  -2.51
iter:   3 10:12:51  -115.980340  -2.89  -1.85
iter:   4 10:13:53  -115.903192  -3.78  -2.76
iter:   5 10:14:55  -115.899632c -4.54  -3.32
iter:   6 10:15:56  -115.898528c -5.20  -3.56
iter:   7 10:16:57  -115.897708c -5.50  -3.69
iter:   8 10:17:59  -115.897400c -5.74  -3.86
iter:   9 10:18:59  -115.897283c -6.23  -4.04c
iter:  10 10:20:01  -115.899147c -6.18  -4.09c
iter:  11 10:21:02  -115.897277c -6.37  -3.79
iter:  12 10:22:02  -115.897479c -6.70  -4.20c
iter:  13 10:23:05  -115.897492c -7.04  -4.39c
iter:  14 10:24:36  -115.897515c -7.20  -4.52c
iter:  15 10:25:38  -115.897500c -7.30  -4.64c
iter:  16 10:26:38  -115.897357c -7.67c -4.71c

Converged after 16 iterations.

Dipole moment: (-5.365866, 0.045114, 0.054575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -197.011141
Potential:      +21.592455
External:        +0.000000
XC:             +63.814122
Entropy (-ST):   -2.316873
Local:           -3.134356
--------------------------
Free energy:   -117.055793
Extrapolated:  -115.897357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54038    1.45965
  0   301     -0.52951    1.41570
  0   302     -0.49874    1.28091
  0   303     -0.44625    1.02621

  1   300     -0.45007    1.04527
  1   301     -0.42814    0.93576
  1   302     -0.41068    0.84951
  1   303     -0.40165    0.80571


Fermi level: -0.44101

No gap

Forces in eV/Ang:
  0 Au    0.00962    0.00740   -0.00252
  1 Pd   -0.00419    0.00376    0.03446
  2 Pd   -0.01156   -0.00672   -0.01160
  3 Pd    0.00018   -0.01016   -0.01658
  4 Pd    0.00313   -0.00285   -0.02541
  5 Au   -0.00347   -0.00366   -0.01170
  6 Pd    0.01014    0.00302   -0.00879
  7 Pd   -0.00196    0.00279    0.00026
  8 Pd   -0.00064   -0.00159    0.01978
  9 Au   -0.00457    0.00069    0.03895
 10 Pd    0.00112    0.00100    0.02838
 11 Pd   -0.00189   -0.00700    0.01697
 12 Au    0.01145    0.01402   -0.00659
 13 Pd   -0.00179    0.01198    0.00067
 14 Pd    0.00980   -0.00758   -0.01766
 15 Pd   -0.00548    0.01063   -0.02555
 16 Pd   -0.00157   -0.00142   -0.00737
 17 Pd   -0.00352   -0.01069   -0.01441
 18 Pd    0.00034   -0.00028    0.01995
 19 Pd   -0.00025   -0.00022    0.01566
 20 Au   -0.00801    0.00654   -0.00285
 21 Pd    0.00137    0.00395    0.01677
 22 Pd    0.01280    0.00253   -0.00452
 23 Pd   -0.00610    0.00455   -0.01901
 24 Pd    0.00461   -0.00135   -0.02192
 25 Pd    0.00011   -0.00797   -0.02566
 26 Pd   -0.00372   -0.00034   -0.00605
 27 Pd   -0.00206   -0.00730   -0.00719
 28 Pd    0.00540   -0.00507    0.02230
 29 Pd    0.00238   -0.00121    0.01666
 30 Pd    0.00411   -0.00251    0.03506
 31 Au   -0.00564    0.00197   -0.01787
 32 Pd   -0.00418    0.00944   -0.00829
 33 Au   -0.00877   -0.01319    0.00140
 34 Pd   -0.00066   -0.00593   -0.02004
 35 Pd   -0.00286    0.01102   -0.01618
 36 Pd    0.00769    0.00064   -0.01017
 37 Pd    0.00153    0.00199   -0.00960
 38 Pd    0.00283    0.00217    0.02192
 39 Pd   -0.00026    0.00053   -0.00852

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.815    16.815   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.121    85.121   1.6% ||
Hamiltonian:                                10.264     0.065   0.0% |
 Atomic:                                     1.690     0.860   0.0% |
  XC Correction:                             0.831     0.831   0.0% |
 Calculate atomic Hamiltonians:              5.556     5.556   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 2.900     2.900   0.1% |
LCAO initialization:                        61.104     0.378   0.0% |
 LCAO eigensolver:                           6.043     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.357     0.357   0.0% |
  Potential matrix:                          5.562     5.562   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              53.382    53.382   1.0% |
 Set positions (LCAO WFS):                   1.301     0.298   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.702     0.702   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.614     0.614   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                5035.072   252.222   4.8% |-|
 Davidson:                                4190.831   813.600  15.5% |-----|
  Apply H:                                 422.136   412.230   7.9% |--|
   HMM T:                                    9.906     9.906   0.2% |
  Subspace diag:                           733.584     0.033   0.0% |
   calc_h_matrix:                          528.497   107.975   2.1% ||
    Apply H:                               420.522   409.950   7.8% |--|
     HMM T:                                 10.572    10.572   0.2% |
   diagonalize:                             22.606    22.606   0.4% |
   rotate_psi:                             182.448   182.448   3.5% ||
  calc. matrices:                         1507.989   669.413  12.8% |----|
   Apply H:                                838.576   819.041  15.6% |-----|
    HMM T:                                  19.534    19.534   0.4% |
  diagonalize:                             385.998   385.998   7.4% |--|
  rotate_psi:                              327.524   327.524   6.3% |--|
 Density:                                  368.872     0.006   0.0% |
  Atomic density matrices:                   1.361     1.361   0.0% |
  Mix:                                     143.448   143.448   2.7% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          223.969   223.962   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              205.410     1.399   0.0% |
  Atomic:                                   31.245    12.969   0.2% |
   XC Correction:                           18.276    18.276   0.3% |
  Calculate atomic Hamiltonians:           112.051   112.051   2.1% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   0.811     0.811   0.0% |
  XC 3D grid:                               59.872    59.872   1.1% |
 Orthonormalize:                            17.738     0.003   0.0% |
  calc_s_matrix:                             2.515     2.515   0.0% |
  inverse-cholesky:                          0.336     0.336   0.0% |
  projections:                              10.184    10.184   0.2% |
  rotate_psi_s:                              4.700     4.700   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.040    29.040   0.6% |
-------------------------------------------------------------------
Total:                                              5238.068 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 10:26:58 2023
