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

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 08:46:27 2023
Arch:   x86_64
Pid:    29829
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: 181.50 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 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 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 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 08:49:12  -149.762355
iter:   2 08:50:13  -144.302341  -1.25  -1.20
iter:   3 08:51:12  -149.738171  -1.50  -1.25
iter:   4 08:52:13  -135.174379  -1.50  -1.23
iter:   5 08:53:13  -125.102870  -0.67  -1.31
iter:   6 08:54:13  -121.429644  -1.44  -1.64
iter:   7 08:55:13  -118.256434  -2.10  -1.79
iter:   8 08:56:13  -116.550705  -1.92  -1.84
iter:   9 08:57:13  -117.076667  -2.44  -1.97
iter:  10 08:58:14  -115.778506  -2.37  -1.98
iter:  11 08:59:14  -115.586255  -2.86  -2.17
iter:  12 09:00:15  -115.377138  -2.78  -2.25
iter:  13 09:01:15  -115.310515c -3.38  -2.33
iter:  14 09:02:15  -115.441735c -3.27  -2.45
iter:  15 09:03:17  -115.200196c -3.38  -2.43
iter:  16 09:04:16  -115.172122c -3.94  -2.70
iter:  17 09:05:17  -115.160979c -3.97  -2.93
iter:  18 09:06:19  -115.161234c -4.21  -3.14
iter:  19 09:07:20  -115.162294c -4.78  -3.22
iter:  20 09:08:22  -115.159226c -4.94  -3.23
iter:  21 09:09:23  -115.158325c -5.32  -3.23
iter:  22 09:10:24  -115.156604c -5.50  -3.42
iter:  23 09:11:26  -115.156280c -5.77  -3.50
iter:  24 09:12:27  -115.156054c -5.53  -3.58
iter:  25 09:13:29  -115.156254c -5.77  -3.69
iter:  26 09:14:30  -115.158191c -5.78  -3.81
iter:  27 09:15:34  -115.156292c -6.21  -3.73
iter:  28 09:16:37  -115.156517c -6.32  -3.93
iter:  29 09:17:40  -115.156370c -6.47  -4.20c
iter:  30 09:18:42  -115.156371c -6.81  -4.27c
iter:  31 09:19:44  -115.156285c -7.01  -4.32c
iter:  32 09:20:46  -115.156098c -7.12  -4.40c
iter:  33 09:21:47  -115.156296c -7.73c -4.45c

Converged after 33 iterations.

Dipole moment: (-3.184195, -0.089527, -0.050746) |e|*Ang

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

Kinetic:       -184.234653
Potential:      +14.739313
External:        +0.000000
XC:             +58.371065
Entropy (-ST):   -2.224765
Local:           -2.919638
--------------------------
Free energy:   -116.268678
Extrapolated:  -115.156296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52417    1.47525
  0   299     -0.48750    1.32161
  0   300     -0.47087    1.24523
  0   301     -0.41616    0.97678

  1   298     -0.45095    1.14958
  1   299     -0.40959    0.94396
  1   300     -0.40109    0.90171
  1   301     -0.36989    0.75076


Fermi level: -0.42081

No gap

Forces in eV/Ang:
  0 Pd    0.00896    0.00272    0.24344
  1 Pd    0.07417   -0.22158    0.07276
  2 Pd   -0.11858   -0.28105    0.03943
  3 Pd    0.01550    0.00432   -0.11403
  4 Pd   -0.00356    0.00070   -0.31306
  5 Pd   -0.13138   -0.00570   -0.17226
  6 Pd    0.00242    0.26619   -0.21117
  7 Au   -0.16756   -0.17056   -0.24949
  8 Au    0.00286    0.00844    0.66217
  9 Pd   -0.03238    0.17214    0.15522
 10 Au   -0.17762   -0.00120   -0.49495
 11 Pd    0.07913    0.21975    0.06637
 12 Pd   -0.11973    0.28020    0.06707
 13 Au    0.22245   -0.00168    0.07241
 14 Pd   -0.13054   -0.00821    0.14525
 15 Pd   -0.00300    0.00897   -0.02710
 16 Pd    0.00063   -0.25608   -0.20537
 17 Pd    0.04546    0.11600   -0.05514
 18 Au   -0.00366   -0.00547    0.29423
 19 Pd    0.09619   -0.18224    0.02619
 20 Pd   -0.00470   -0.00512    0.24696
 21 Pd   -0.07884   -0.08378    0.20672
 22 Pd    0.12295   -0.12914   -0.10723
 23 Pd   -0.01785    0.00261   -0.10432
 24 Pd    0.00063   -0.12746   -0.47145
 25 Pd    0.13607    0.12715   -0.32139
 26 Au   -0.00047    0.57297   -0.06009
 27 Au    0.16956   -0.17102   -0.25452
 28 Au   -0.00307   -0.18032    0.81780
 29 Pd    0.03072    0.17480    0.15834
 30 Pd    0.13029    0.00446    0.10181
 31 Pd   -0.08440    0.08397    0.19949
 32 Pd    0.12197    0.12950   -0.08367
 33 Pd   -0.16893   -0.00182    0.05934
 34 Pd    0.12390    0.12849   -0.00666
 35 Pd    0.00704   -0.12342   -0.17649
 36 Pd   -0.00007   -0.42060   -0.07910
 37 Pd   -0.04217    0.11532   -0.07678
 38 Pd    0.00557    0.14161   -0.12243
 39 Pd   -0.09674   -0.18455    0.02957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989106    0.000272   10.024344    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001073    1.983290   10.007276    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976351    1.977343   12.009390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995207    0.000432   11.994045    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987853    0.000070   13.979589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980518    2.004877   13.993669    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988451    2.032066   15.995225    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976901   -0.017056   15.991393    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988495    0.000844   18.088007    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990419    2.022662   18.037312    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970447    4.010775    9.950505    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001570    6.038317   10.006637    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976236    6.044362   12.012154    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015901    4.010727   12.012688    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975155    4.010074   14.025420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993356    6.017239   14.008185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988272    5.990735   15.995805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998202    4.022495   16.010828    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987843    4.010348   18.051213    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003276    5.998118   18.024408    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998634   -0.000512   10.024696    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974878    1.997069   10.020672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011399    1.992533   11.994725    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980977    0.000261   11.995015    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999167   -0.012746   13.963749    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996369    2.018162   13.978756    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999056    2.062744   16.010333    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.999718   -0.017102   15.990890    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.998797   -0.018032   18.103570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985833    2.022928   18.037624    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.012133    4.011341   10.010181    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974321    6.024739   10.019949    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011301    6.029293   11.997080    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.965868    4.010713   12.011381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011494    4.023743   14.010229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983465    6.004001   13.993246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999097    5.974282   16.008432    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978545    4.022426   16.008664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999661    4.025055   18.009547    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973088    5.997887   18.024747    ( 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 09:23:20  -130.290805  -1.36
iter:   2 09:24:21  -188.232806  -0.87  -1.64
iter:   3 09:25:23  -122.224112  -1.55  -1.30
iter:   4 09:26:25  -115.972819  -2.01  -1.86
iter:   5 09:27:28  -115.600827  -2.76  -2.32
iter:   6 09:28:30  -115.613535  -3.01  -2.45
iter:   7 09:29:33  -115.511850c -3.46  -2.43
iter:   8 09:30:36  -115.410480c -3.34  -2.52
iter:   9 09:31:37  -115.378536c -3.88  -2.77
iter:  10 09:32:40  -115.374756c -4.48  -2.99
iter:  11 09:33:41  -115.369072c -4.42  -3.07
iter:  12 09:34:43  -115.372614c -4.77  -3.23
iter:  13 09:35:45  -115.370107c -4.92  -3.28
iter:  14 09:36:47  -115.369990c -5.34  -3.41
iter:  15 09:37:50  -115.370849c -5.10  -3.36
iter:  16 09:38:51  -115.368849c -5.42  -3.55
iter:  17 09:39:54  -115.368874c -5.61  -3.76
iter:  18 09:40:56  -115.368478c -6.02  -3.82
iter:  19 09:41:59  -115.368550c -6.16  -3.95
iter:  20 09:43:02  -115.368338c -6.46  -4.02c
iter:  21 09:44:05  -115.368039c -6.47  -4.15c
iter:  22 09:45:08  -115.368305c -7.11  -4.20c
iter:  23 09:46:10  -115.368201c -6.95  -4.27c
iter:  24 09:47:13  -115.368291c -7.02  -4.40c
iter:  25 09:48:15  -115.368284c -7.13  -4.52c
iter:  26 09:49:18  -115.368317c -7.13  -4.56c
iter:  27 09:50:21  -115.368328c -7.72c -4.72c

Converged after 27 iterations.

Dipole moment: (-2.868111, 2.785781, -0.062093) |e|*Ang

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

Kinetic:       -194.601995
Potential:      +23.790484
External:        +0.000000
XC:             +59.503829
Entropy (-ST):   -2.222528
Local:           -2.949383
--------------------------
Free energy:   -116.479592
Extrapolated:  -115.368328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53444    1.47599
  0   299     -0.49829    1.32483
  0   300     -0.48069    1.24403
  0   301     -0.42204    0.95581

  1   298     -0.45945    1.14187
  1   299     -0.41988    0.94507
  1   300     -0.40995    0.89575
  1   301     -0.38085    0.75495


Fermi level: -0.43088

No gap

Forces in eV/Ang:
  0 Pd   -0.00507   -0.00314    0.06773
  1 Pd   -0.00515   -0.05010    0.06076
  2 Pd    0.02151    0.10923   -0.10769
  3 Pd    0.01689   -0.01309   -0.01363
  4 Pd   -0.01825   -0.01378   -0.09668
  5 Pd    0.01840   -0.01003   -0.07447
  6 Pd   -0.01182   -0.00631    0.03568
  7 Au    0.10462    0.06194    0.13060
  8 Au   -0.00051   -0.00395    0.22176
  9 Pd    0.01479   -0.00716   -0.01329
 10 Au   -0.01963    0.00477   -0.11060
 11 Pd   -0.00231    0.04850    0.06217
 12 Pd    0.01838   -0.11155   -0.04976
 13 Au   -0.12509    0.01858   -0.10704
 14 Pd    0.00934    0.02021   -0.14315
 15 Pd   -0.00403   -0.03494   -0.12865
 16 Pd   -0.01253   -0.02959    0.04580
 17 Pd   -0.10656    0.03093   -0.04107
 18 Au   -0.00555    0.01395    0.18309
 19 Pd    0.01803   -0.03974   -0.00402
 20 Pd    0.00703   -0.00785    0.05313
 21 Pd   -0.01651   -0.02785    0.07252
 22 Pd    0.00409   -0.00420    0.00777
 23 Pd   -0.01839   -0.01349   -0.02159
 24 Pd    0.01723    0.03795   -0.01268
 25 Pd   -0.02856   -0.01364   -0.06397
 26 Au    0.01597   -0.26565    0.02252
 27 Au   -0.10513    0.05656    0.06493
 28 Au    0.00059   -0.00293    0.15383
 29 Pd   -0.01563   -0.00494   -0.01324
 30 Pd    0.06032    0.00852    0.03173
 31 Pd   -0.01937    0.02732    0.07313
 32 Pd    0.00481    0.00022   -0.03716
 33 Pd    0.06448    0.01536   -0.06427
 34 Pd    0.01926    0.03996   -0.14053
 35 Pd    0.00286   -0.01737   -0.11349
 36 Pd    0.01354    0.11114   -0.00988
 37 Pd    0.10698    0.03090    0.00263
 38 Pd    0.00835    0.08653    0.06898
 39 Pd   -0.01811   -0.04140   -0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988698   -0.000017   10.034559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001514    1.975188   10.014526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977021    1.984965   11.998753    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997160   -0.000868   11.991134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985916   -0.001348   13.965459    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980697    2.003763   13.983690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987258    2.034910   15.996146    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985537   -0.012881   16.001643    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988479    0.000546   18.119681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991525    2.024182   18.037975    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.966079    4.011254    9.932544    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002370    6.046229   10.013949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976567    6.036488   12.007880    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005866    4.012630   12.002551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974407    4.012060   14.012499    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992900    6.013737   13.994502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986982    5.984305   15.997851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.987761    4.027224   16.005849    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987220    4.011721   18.074047    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006407    5.991607   18.024336    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999301   -0.001392   10.033445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.972132    1.993083   10.030901    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.013438    1.990401   11.994121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978838   -0.001102   11.991408    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000960   -0.010490   13.956240    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995199    2.018419   13.967905    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.000705    2.042754   16.011877    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.991055   -0.013490   15.994272    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.998818   -0.020705   18.130252    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984618    2.024713   18.038333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.020094    4.012282   10.014805    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971206    6.028673   10.030146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013402    6.031017   11.992132    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970328    4.012280   12.005503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015118    4.029572   13.995584    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983855    6.000580   13.979169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000499    5.980269   16.006369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.989073    4.027142   16.007928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000599    4.035880   18.015084    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969940    5.991172   18.024706    ( 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 09:51:55  -119.941354  -2.18
iter:   2 09:52:58  -150.123452  -1.31  -1.89
iter:   3 09:54:02  -118.728143  -1.98  -1.47
iter:   4 09:55:05  -115.646035  -2.47  -2.06
iter:   5 09:56:08  -115.446743  -3.18  -2.57
iter:   6 09:57:12  -115.423649c -3.85  -2.84
iter:   7 09:58:17  -115.424208c -4.26  -3.02
iter:   8 09:59:23  -115.410206c -4.48  -3.00
iter:   9 10:00:27  -115.409759c -4.59  -3.21
iter:  10 10:01:33  -115.408208c -5.18  -3.30
iter:  11 10:02:38  -115.406384c -5.44  -3.39
iter:  12 10:03:42  -115.405532c -5.36  -3.56
iter:  13 10:04:47  -115.404769c -5.62  -3.83
iter:  14 10:05:50  -115.404679c -6.16  -3.57
iter:  15 10:06:55  -115.404402c -6.17  -3.88
iter:  16 10:07:59  -115.404596c -6.32  -3.90
iter:  17 10:09:03  -115.404714c -6.42  -4.18c
iter:  18 10:10:07  -115.404729c -6.98  -4.45c
iter:  19 10:11:13  -115.404750c -7.09  -4.54c
iter:  20 10:12:17  -115.404645c -7.24  -4.61c
iter:  21 10:13:23  -115.404757c -7.75c -4.62c

Converged after 21 iterations.

Dipole moment: (-2.744679, 2.692349, -0.067651) |e|*Ang

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

Kinetic:       -196.564992
Potential:      +25.380362
External:        +0.000000
XC:             +59.832361
Entropy (-ST):   -2.220591
Local:           -2.942193
--------------------------
Free energy:   -116.515052
Extrapolated:  -115.404757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53766    1.47663
  0   299     -0.49870    1.31293
  0   300     -0.48484    1.24915
  0   301     -0.42455    0.95308

  1   298     -0.45831    1.12126
  1   299     -0.42614    0.96102
  1   300     -0.41079    0.88478
  1   301     -0.38539    0.76192


Fermi level: -0.43394

No gap

Forces in eV/Ang:
  0 Pd   -0.01108   -0.01001    0.02851
  1 Pd    0.00361   -0.01622    0.02209
  2 Pd    0.01184    0.06886   -0.06153
  3 Pd   -0.00545   -0.00525    0.02973
  4 Pd    0.00240   -0.00744    0.02018
  5 Pd    0.01277    0.00161   -0.01608
  6 Pd   -0.00488   -0.04306    0.03083
  7 Au   -0.03637   -0.01341    0.05518
  8 Au   -0.00859   -0.01819    0.08204
  9 Pd    0.00664    0.01857   -0.01903
 10 Au   -0.01055    0.00844   -0.09457
 11 Pd   -0.00742    0.01739    0.01542
 12 Pd    0.01053   -0.06596   -0.06570
 13 Au   -0.04086   -0.01163   -0.10842
 14 Pd    0.00462   -0.01329   -0.07417
 15 Pd    0.00057    0.03286   -0.02317
 16 Pd   -0.00130    0.08244    0.03724
 17 Pd    0.00478   -0.03345   -0.03256
 18 Au    0.00329   -0.00551    0.11943
 19 Pd   -0.00757   -0.01285   -0.00944
 20 Pd    0.00603    0.00091   -0.00248
 21 Pd   -0.00746   -0.01553    0.01902
 22 Pd   -0.03002    0.04520    0.01050
 23 Pd    0.01790   -0.00295    0.01561
 24 Pd   -0.00484   -0.00396    0.00854
 25 Pd   -0.00392   -0.00131   -0.00394
 26 Au    0.00127    0.00332    0.00169
 27 Au    0.03760   -0.01082    0.05345
 28 Au    0.00736   -0.01473    0.11103
 29 Pd   -0.00562    0.00549   -0.01541
 30 Pd    0.02210   -0.00126    0.01887
 31 Pd    0.00459    0.01633    0.01285
 32 Pd   -0.02755   -0.02586   -0.00938
 33 Pd    0.05320   -0.00525   -0.06631
 34 Pd   -0.01224   -0.03015   -0.01043
 35 Pd    0.01071    0.03398   -0.01640
 36 Pd    0.00191    0.05152   -0.03641
 37 Pd    0.00076   -0.03201   -0.01551
 38 Pd   -0.00038    0.00868   -0.02634
 39 Pd    0.00779    0.00165   -0.00546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987043   -0.001512   10.043350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002550    1.968971   10.020521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978320    1.995882   11.986599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997150   -0.002037   11.993729    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985562   -0.002884   13.961808    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981893    2.003574   13.977090    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986169    2.031184   15.999737    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982573   -0.014179   16.011708    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987279   -0.002075   18.145574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992681    2.028194   18.036311    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.962180    4.012602    9.910496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002005    6.052534   10.018994    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977558    6.025887   11.997491    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997754    4.011646   11.984140    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974138    4.010838   13.998309    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992807    6.017189   13.986352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986354    5.992377   16.002763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985036    4.024746   15.999259    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987447    4.011395   18.100270    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006917    5.986616   18.023115    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000357   -0.001596   10.037383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969730    1.989090   10.038175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010544    1.995367   11.994846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980524   -0.001977   11.991824    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000905   -0.010907   13.952450    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994927    2.018967   13.961957    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.001454    2.039171   16.012347    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.994193   -0.014622   16.001681    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999845   -0.024617   18.159276    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983560    2.026989   18.037211    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.026628    4.012454   10.019582    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970343    6.032762   10.036504    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010873    6.028632   11.988670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978510    4.012077   11.994431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015281    4.028003   13.988994    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985533    6.003549   13.971080    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001254    5.987472   16.000130    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.992624    4.024860   16.005101    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000900    4.041577   18.012683    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969454    5.988140   18.024074    ( 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 10:14:56  -118.297878  -2.41
iter:   2 10:16:01  -142.333891  -1.47  -1.97
iter:   3 10:17:03  -117.945493  -2.10  -1.53
iter:   4 10:18:07  -115.592954  -2.60  -2.11
iter:   5 10:19:09  -115.452382  -3.38  -2.66
iter:   6 10:20:11  -115.431467c -3.99  -2.95
iter:   7 10:21:07  -115.430610c -4.46  -3.14
iter:   8 10:22:07  -115.423923c -4.64  -3.15
iter:   9 10:23:10  -115.423086c -4.95  -3.32
iter:  10 10:24:11  -115.421714c -5.43  -3.44
iter:  11 10:25:13  -115.420677c -5.68  -3.57
iter:  12 10:26:14  -115.420761c -5.54  -3.75
iter:  13 10:27:16  -115.419541c -5.79  -3.94
iter:  14 10:28:18  -115.419481c -6.35  -3.62
iter:  15 10:29:20  -115.419454c -6.29  -3.90
iter:  16 10:30:23  -115.419691c -6.50  -4.11c
iter:  17 10:31:25  -115.419749c -6.97  -4.49c
iter:  18 10:32:27  -115.419764c -7.35  -4.60c
iter:  19 10:33:29  -115.419790c -7.52c -4.66c

Converged after 19 iterations.

Dipole moment: (-2.560002, 3.355179, -0.072243) |e|*Ang

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

Kinetic:       -198.331576
Potential:      +26.812347
External:        +0.000000
XC:             +60.148306
Entropy (-ST):   -2.218633
Local:           -2.939550
--------------------------
Free energy:   -116.529106
Extrapolated:  -115.419790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53965    1.46788
  0   299     -0.50203    1.30882
  0   300     -0.48926    1.24995
  0   301     -0.42911    0.95465

  1   298     -0.45849    1.10117
  1   299     -0.43286    0.97338
  1   300     -0.41349    0.87714
  1   301     -0.39198    0.77302


Fermi level: -0.43818

No gap

Forces in eV/Ang:
  0 Pd   -0.00426   -0.00258   -0.00908
  1 Pd    0.00625   -0.01412   -0.03425
  2 Pd    0.00253   -0.00707   -0.00066
  3 Pd   -0.01930    0.00976    0.02742
  4 Pd    0.00768    0.01666    0.01847
  5 Pd   -0.01131   -0.00360    0.02105
  6 Pd    0.00593   -0.00668    0.02282
  7 Au   -0.01286    0.00941    0.02356
  8 Au   -0.00196   -0.00254    0.03010
  9 Pd    0.00833    0.00571   -0.00868
 10 Au   -0.00336    0.00275   -0.09834
 11 Pd   -0.00232    0.00923   -0.03969
 12 Pd    0.00711   -0.00442   -0.01888
 13 Au    0.01595    0.00388   -0.01959
 14 Pd    0.01242    0.00409    0.02737
 15 Pd   -0.01511   -0.00574    0.01646
 16 Pd    0.00641   -0.01286    0.01926
 17 Pd   -0.01504   -0.00332   -0.01250
 18 Au    0.00247   -0.00097    0.01186
 19 Pd   -0.00523   -0.00730   -0.00432
 20 Pd    0.00332    0.00787   -0.01418
 21 Pd   -0.00670   -0.01450   -0.02910
 22 Pd   -0.01005    0.01959    0.01269
 23 Pd    0.01084    0.01255    0.03492
 24 Pd    0.00132    0.01081    0.04272
 25 Pd    0.01102   -0.01523    0.02246
 26 Au   -0.00357   -0.00217    0.00301
 27 Au    0.01061    0.00927    0.03398
 28 Au    0.00163   -0.00156    0.02341
 29 Pd   -0.00754   -0.00189   -0.00151
 30 Pd    0.00349   -0.00175   -0.02361
 31 Pd    0.00203    0.01281   -0.03732
 32 Pd   -0.01276   -0.03007    0.01878
 33 Pd    0.00318    0.00070   -0.01283
 34 Pd   -0.01728   -0.00790   -0.00031
 35 Pd    0.01246    0.00498    0.02219
 36 Pd   -0.00059    0.01363   -0.01328
 37 Pd    0.01525   -0.00154   -0.01242
 38 Pd   -0.00172   -0.00986   -0.04540
 39 Pd    0.00657    0.00085    0.00186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986180   -0.002137   10.044804    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003549    1.965419   10.018168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978901    1.997689   11.983351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994991   -0.001199   11.997276    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986266   -0.001304   13.962191    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980764    2.003026   13.977531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986574    2.029916   16.003187    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981042   -0.013051   16.017196    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986807   -0.002917   18.156738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993975    2.029819   18.035031    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.960650    4.013232    9.892990    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001731    6.055507   10.015806    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978599    6.022755   11.992887    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997372    4.012051   11.977440    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975481    4.011225   13.997858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990952    6.016936   13.985702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986900    5.991917   16.006134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981957    4.024229   15.996090    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987740    4.011313   18.108600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006643    5.984245   18.022359    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001009   -0.000762   10.037164    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968239    1.986263   10.036934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008948    1.998502   11.996435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981991   -0.000753   11.995784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001181   -0.009566   13.956141    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996134    2.017308   13.962598    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.001296    2.036884   16.012898    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.995490   -0.013518   16.007386    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.000243   -0.025813   18.169937    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982371    2.027384   18.036896    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.028946    4.012349   10.018072    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970169    6.035403   10.034099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009031    6.024730   11.989845    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980794    4.012233   11.990295    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013545    4.027202   13.986589    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.987380    6.004454   13.971063    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001435    5.990861   15.997143    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.995900    4.024593   16.002989    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000823    4.042346   18.007168    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969890    5.987111   18.024175    ( 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 10:35:00  -115.446216  -3.44
iter:   2 10:36:01  -115.545912  -3.76  -2.97
iter:   3 10:37:03  -115.455355c -4.00  -2.70
iter:   4 10:38:04  -115.425673c -4.72  -2.89
iter:   5 10:39:05  -115.424381c -5.46  -3.58
iter:   6 10:40:06  -115.423814c -5.62  -3.69
iter:   7 10:41:08  -115.423696c -5.86  -3.85
iter:   8 10:42:10  -115.423675c -6.23  -3.96
iter:   9 10:43:14  -115.424339c -6.37  -4.07c
iter:  10 10:44:18  -115.423633c -6.64  -4.10c
iter:  11 10:45:22  -115.424057c -6.69  -4.16c
iter:  12 10:46:26  -115.423942c -7.19  -4.40c
iter:  13 10:47:30  -115.423891c -7.30  -4.51c
iter:  14 10:48:34  -115.423843c -7.21  -4.62c
iter:  15 10:49:37  -115.423821c -7.56c -4.79c

Converged after 15 iterations.

Dipole moment: (-2.484579, 3.103215, -0.072472) |e|*Ang

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

Kinetic:       -199.835932
Potential:      +28.081976
External:        +0.000000
XC:             +60.380675
Entropy (-ST):   -2.217881
Local:           -2.941599
--------------------------
Free energy:   -116.532761
Extrapolated:  -115.423821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53998    1.46151
  0   299     -0.50393    1.30861
  0   300     -0.49116    1.24975
  0   301     -0.43167    0.95773

  1   298     -0.45929    1.09548
  1   299     -0.43568    0.97774
  1   300     -0.41561    0.87801
  1   301     -0.39324    0.76976


Fermi level: -0.44013

No gap

Forces in eV/Ang:
  0 Pd   -0.00292    0.00190   -0.01709
  1 Pd    0.00045   -0.00335   -0.03192
  2 Pd    0.00207    0.00850   -0.00028
  3 Pd    0.00438    0.00026    0.00656
  4 Pd    0.00278   -0.00052    0.02762
  5 Pd   -0.01155    0.00918    0.01838
  6 Pd    0.00227    0.00302    0.01930
  7 Au   -0.01140   -0.00457    0.01049
  8 Au    0.00236    0.00123    0.00764
  9 Pd    0.00440    0.00397    0.00296
 10 Au    0.00294   -0.00580   -0.05629
 11 Pd    0.00168    0.00557   -0.03457
 12 Pd    0.00060    0.00053   -0.00430
 13 Au   -0.00747   -0.00540   -0.00823
 14 Pd    0.00683   -0.00441    0.01766
 15 Pd   -0.01217    0.00063    0.02220
 16 Pd    0.00241   -0.00240    0.01046
 17 Pd    0.00175   -0.00202    0.00162
 18 Au   -0.00044   -0.00627   -0.01642
 19 Pd    0.00101   -0.00129   -0.00212
 20 Pd    0.00066    0.00073    0.00526
 21 Pd    0.00033   -0.00720   -0.02589
 22 Pd    0.00016   -0.00319    0.00610
 23 Pd   -0.00912   -0.00213    0.01440
 24 Pd   -0.00380   -0.00131    0.02071
 25 Pd    0.01126    0.00556    0.02224
 26 Au   -0.00079    0.01438   -0.00381
 27 Au    0.01491   -0.00290    0.01890
 28 Au   -0.00259   -0.00304   -0.00426
 29 Pd   -0.00342    0.00256    0.00589
 30 Pd   -0.00282   -0.00172   -0.02953
 31 Pd   -0.00176    0.01157   -0.02674
 32 Pd    0.00218    0.00974    0.01083
 33 Pd    0.00816   -0.00298    0.00007
 34 Pd   -0.00380   -0.00694    0.01817
 35 Pd    0.01076    0.00180    0.02273
 36 Pd   -0.00181   -0.00340   -0.00075
 37 Pd   -0.00145   -0.00277   -0.00556
 38 Pd   -0.00073   -0.00828   -0.04326
 39 Pd    0.00141   -0.00064    0.00130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985243   -0.002181   10.043329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004027    1.962948   10.012637    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979698    2.001014   11.980802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994878   -0.000936   11.999908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986896   -0.000880   13.966261    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978651    2.004216   13.980040    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986992    2.029543   16.008165    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.979022   -0.013001   16.022414    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986927   -0.003221   18.164691    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995362    2.031218   18.034759    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.960274    4.012651    9.875269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001823    6.058092   10.009466    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979320    6.020337   11.989496    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994888    4.011396   11.971862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977224    4.010721   13.999024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988207    6.016928   13.987964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987418    5.991710   16.009772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980278    4.023670   15.994531    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987777    4.010328   18.111499    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006764    5.982689   18.021613    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001474   -0.000347   10.038270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.967507    1.983636   10.032895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008137    1.999569   11.998195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981132   -0.000700   11.999694    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000767   -0.008997   13.960949    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998227    2.017419   13.965960    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.001221    2.036496   16.012674    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.997982   -0.013227   16.013587    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.000047   -0.026927   18.175519    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981185    2.027972   18.037521    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.030020    4.012078   10.013054    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969712    6.038659   10.029401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008463    6.024507   11.991751    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983853    4.011886   11.987697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012266    4.025820   13.987487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.989968    6.005233   13.973816    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001324    5.992814   15.995461    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997750    4.024026   16.001128    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000729    4.041987   17.998213    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970225    5.986306   18.024360    ( 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 10:51:11  -115.772714  -3.20
iter:   2 10:52:15  -121.364711  -2.26  -2.39
iter:   3 10:53:19  -115.739392  -2.78  -1.86
iter:   4 10:54:22  -115.449046  -3.45  -2.56
iter:   5 10:55:26  -115.429258  -4.18  -3.14
iter:   6 10:56:28  -115.428054c -4.89  -3.45
iter:   7 10:57:32  -115.426517c -5.42  -3.65
iter:   8 10:58:35  -115.425900c -5.49  -3.74
iter:   9 10:59:39  -115.425979c -6.08  -3.87
iter:  10 11:00:43  -115.426155c -6.34  -3.98
iter:  11 11:01:47  -115.426399c -6.27  -4.15c
iter:  12 11:02:53  -115.426359c -6.78  -4.26c
iter:  13 11:03:57  -115.426105c -6.89  -4.35c
iter:  14 11:05:03  -115.426408c -7.22  -4.62c
iter:  15 11:06:06  -115.426126c -7.19  -4.38c
iter:  16 11:07:11  -115.426140c -7.72c -4.84c

Converged after 16 iterations.

Dipole moment: (-2.409472, 3.074513, -0.071508) |e|*Ang

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

Kinetic:       -201.052338
Potential:      +29.071632
External:        +0.000000
XC:             +60.607878
Entropy (-ST):   -2.217355
Local:           -2.944634
--------------------------
Free energy:   -116.534817
Extrapolated:  -115.426140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.54001    1.45633
  0   299     -0.50542    1.30924
  0   300     -0.49259    1.25013
  0   301     -0.43361    0.96067

  1   298     -0.46070    1.09582
  1   299     -0.43754    0.98032
  1   300     -0.41786    0.88246
  1   301     -0.39284    0.76151


Fermi level: -0.44148

No gap

Forces in eV/Ang:
  0 Pd   -0.00176    0.00529   -0.00431
  1 Pd   -0.00070   -0.00108   -0.01459
  2 Pd   -0.00646   -0.00935   -0.00574
  3 Pd   -0.00239    0.00057   -0.00785
  4 Pd   -0.00160    0.00026    0.00095
  5 Pd   -0.00726    0.00073    0.00261
  6 Pd    0.00008    0.00362    0.01300
  7 Au   -0.00089   -0.00214    0.00003
  8 Au    0.00491    0.00311    0.00068
  9 Pd    0.00221    0.00209    0.01384
 10 Au   -0.00084   -0.00313   -0.00894
 11 Pd    0.00350    0.00029   -0.01064
 12 Pd   -0.00526    0.00789   -0.00498
 13 Au    0.00624    0.00598   -0.00745
 14 Pd   -0.00267    0.00095    0.00514
 15 Pd   -0.00160   -0.00304    0.00334
 16 Pd   -0.00151   -0.00498    0.00877
 17 Pd    0.00448    0.00412    0.01126
 18 Au   -0.00245   -0.00293   -0.01959
 19 Pd    0.00249   -0.00419    0.00635
 20 Pd   -0.00148   -0.00060    0.01139
 21 Pd    0.00300   -0.00133   -0.00572
 22 Pd    0.00578   -0.00126   -0.00343
 23 Pd    0.00423    0.00121    0.00060
 24 Pd   -0.00255   -0.00293    0.00511
 25 Pd    0.00954    0.00348    0.00238
 26 Au    0.00148   -0.00140   -0.00524
 27 Au    0.00277   -0.00333    0.00288
 28 Au   -0.00310   -0.00227   -0.01841
 29 Pd   -0.00203    0.00548    0.01275
 30 Pd   -0.00281    0.00170   -0.00633
 31 Pd   -0.00124    0.00076   -0.00363
 32 Pd    0.00364   -0.00236    0.00106
 33 Pd   -0.00307    0.00327   -0.00635
 34 Pd    0.00261    0.00951   -0.00420
 35 Pd    0.00316   -0.00572    0.00605
 36 Pd    0.00156   -0.00724    0.00372
 37 Pd   -0.00316    0.00419    0.00415
 38 Pd    0.00198    0.00091   -0.01794
 39 Pd   -0.00182   -0.00813    0.00476

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.489    19.489   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.157   113.157   1.3% ||
Hamiltonian:                                14.701     0.084   0.0% |
 Atomic:                                     2.725     1.468   0.0% |
  XC Correction:                             1.257     1.257   0.0% |
 Calculate atomic Hamiltonians:              7.476     7.476   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.350     4.350   0.1% |
LCAO initialization:                        92.579     0.509   0.0% |
 LCAO eigensolver:                           8.286     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.445     0.445   0.0% |
  Potential matrix:                          7.649     7.649   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              81.704    81.704   1.0% |
 Set positions (LCAO WFS):                   2.081     0.423   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.131     1.131   0.0% |
  ST tci:                                    0.405     0.405   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.615     0.615   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                8176.302   336.644   4.0% |-|
 Davidson:                                6989.091  1565.345  18.5% |------|
  Apply H:                                 533.697   523.410   6.2% |-|
   HMM T:                                   10.287    10.287   0.1% |
  Subspace diag:                          1163.036     0.038   0.0% |
   calc_h_matrix:                          786.800   233.441   2.8% ||
    Apply H:                               553.359   542.372   6.4% |--|
     HMM T:                                 10.987    10.987   0.1% |
   diagonalize:                             18.998    18.998   0.2% |
   rotate_psi:                             357.199   357.199   4.2% |-|
  calc. matrices:                         2537.703  1466.612  17.3% |------|
   Apply H:                               1071.090  1050.366  12.4% |----|
    HMM T:                                  20.724    20.724   0.2% |
  diagonalize:                             490.460   490.460   5.8% |-|
  rotate_psi:                              698.851   698.851   8.3% |--|
 Density:                                  491.437     0.008   0.0% |
  Atomic density matrices:                   1.732     1.732   0.0% |
  Mix:                                     192.443   192.443   2.3% ||
  Multipole moments:                         0.153     0.153   0.0% |
  Pseudo density:                          297.100   297.093   3.5% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              327.872     1.645   0.0% |
  Atomic:                                   69.008    42.933   0.5% |
   XC Correction:                           26.075    26.075   0.3% |
  Calculate atomic Hamiltonians:           165.267   165.267   2.0% ||
  Communicate:                               0.874     0.874   0.0% |
  Poisson:                                   1.213     1.213   0.0% |
  XC 3D grid:                               89.866    89.866   1.1% |
 Orthonormalize:                            31.259     0.003   0.0% |
  calc_s_matrix:                             5.415     5.415   0.1% |
  inverse-cholesky:                          0.387     0.387   0.0% |
  projections:                              17.094    17.094   0.2% |
  rotate_psi_s:                              8.361     8.361   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      46.069    46.069   0.5% |
-------------------------------------------------------------------
Total:                                              8462.946 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:07:30 2023
