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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 08:47:18 2023
Arch:   x86_64
Pid:    43262
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: 183.84 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     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 Au     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 08:49:48  -147.055769
iter:   2 08:50:42  -137.538268  -1.33  -1.21
iter:   3 08:51:42  -141.692192  -1.37  -1.28
iter:   4 08:52:43  -153.446047  -0.96  -1.27
iter:   5 08:53:43  -135.538735  -0.64  -1.29
iter:   6 08:54:45  -120.759308  -1.74  -1.69
iter:   7 08:55:43  -116.662344  -1.66  -1.80
iter:   8 08:56:37  -116.939535  -2.43  -1.81
iter:   9 08:57:33  -115.961106  -2.26  -1.87
iter:  10 08:58:30  -114.614755  -2.43  -2.00
iter:  11 08:59:28  -114.365330  -2.53  -2.10
iter:  12 09:00:25  -114.333877c -2.95  -2.17
iter:  13 09:01:21  -114.169891c -3.04  -2.24
iter:  14 09:02:17  -114.161042c -3.12  -2.36
iter:  15 09:03:13  -114.225296c -3.52  -2.49
iter:  16 09:04:09  -114.125099c -3.57  -2.46
iter:  17 09:05:18  -114.111038c -3.69  -2.73
iter:  18 09:06:21  -114.109198c -4.17  -2.77
iter:  19 09:07:19  -114.097544c -3.99  -2.89
iter:  20 09:08:17  -114.096740c -4.52  -3.07
iter:  21 09:09:15  -114.095686c -4.70  -3.25
iter:  22 09:10:10  -114.092990c -5.14  -3.35
iter:  23 09:11:06  -114.092993c -5.55  -3.68
iter:  24 09:12:00  -114.093129c -6.02  -3.76
iter:  25 09:12:55  -114.093672c -5.70  -3.82
iter:  26 09:13:51  -114.093811c -6.55  -3.94
iter:  27 09:14:45  -114.093928c -6.88  -4.05c
iter:  28 09:15:41  -114.093914c -6.75  -4.07c
iter:  29 09:16:33  -114.093832c -6.82  -4.18c
iter:  30 09:17:30  -114.093740c -6.87  -4.29c
iter:  31 09:18:28  -114.093680c -7.52c -4.40c

Converged after 31 iterations.

Dipole moment: (-4.016886, 0.240919, 0.019443) |e|*Ang

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

Kinetic:       -173.537657
Potential:       +8.092283
External:        +0.000000
XC:             +55.388142
Entropy (-ST):   -2.173027
Local:           -2.949934
--------------------------
Free energy:   -115.180193
Extrapolated:  -114.093680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46822    1.42257
  0   299     -0.42473    1.22920
  0   300     -0.38653    1.04235
  0   301     -0.35937    0.90681

  1   298     -0.43222    1.26436
  1   299     -0.40795    1.14837
  1   300     -0.38804    1.04986
  1   301     -0.35401    0.88033


Fermi level: -0.37806

No gap

Forces in eV/Ang:
  0 Pd    0.11904    0.12844   -0.05314
  1 Pd   -0.09949   -0.09827    0.20563
  2 Pd    0.11615    0.21378   -0.21091
  3 Pd    0.10762    0.11448   -0.34465
  4 Au    0.36461    0.53947    0.17254
  5 Pd    0.00674    0.13092   -0.11700
  6 Pd   -0.11865   -0.02829    0.22683
  7 Pd    0.11728    0.11518    0.35084
  8 Pd    0.01197    0.13600   -0.05640
  9 Pd   -0.00120   -0.12011   -0.10914
 10 Pd   -0.01483   -0.13135    0.11597
 11 Pd    0.04008    0.08198    0.06242
 12 Au    0.34119   -0.32617   -0.51421
 13 Pd   -0.04868   -0.10082    0.00889
 14 Pd   -0.00605   -0.38738   -0.12175
 15 Pd    0.26958   -0.14541   -0.12609
 16 Au   -0.00576    0.01514    0.52162
 17 Au    0.16114   -0.15946    0.12658
 18 Pd   -0.11806   -0.12296    0.02583
 19 Pd    0.12457    0.11388    0.03106
 20 Pd   -0.12428   -0.00775    0.05942
 21 Pd    0.08513    0.03734    0.04700
 22 Pd   -0.10650    0.07476   -0.07364
 23 Au   -0.16845    0.34133   -0.66647
 24 Au   -0.35170    0.17735    0.18926
 25 Pd   -0.00001    0.43006    0.16110
 26 Pd    0.11272   -0.01100    0.19680
 27 Pd   -0.11424    0.22325    0.50442
 28 Pd   -0.00949   -0.00892   -0.18104
 29 Pd    0.00290    0.02008   -0.21968
 30 Au    0.01689    0.01237   -0.29881
 31 Pd   -0.04956   -0.04784   -0.09587
 32 Pd   -0.22553   -0.06886   -0.22640
 33 Pd    0.04684   -0.23064   -0.10276
 34 Pd    0.00441   -0.13255   -0.11959
 35 Au   -0.35636   -0.55118    0.19569
 36 Pd    0.01066    0.01818    0.36304
 37 Pd   -0.10975   -0.23192    0.23562
 38 Pd    0.12305    0.00525   -0.09357
 39 Pd   -0.14272   -0.01813   -0.07397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000113    0.012844    9.994686    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983707    1.995621   10.020563    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999824    2.026826   11.984356    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004418    0.011448   11.970983    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.024670    0.053947   14.028148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994330    2.018540   13.999195    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976344    2.002619   16.039026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005385    0.011518   16.051426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989407    0.013600   18.016149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993536    1.993436   18.010876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986726    3.997760   10.011597    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997665    6.024540   10.006242    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.022329    5.983725   11.954027    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988789    4.000812   12.006336    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987604    3.972157   13.998720    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020615    6.001801   13.998286    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987634    6.017856   16.068504    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009770    3.994949   16.029000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976403    3.998598   18.024373    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006114    6.027730   18.024895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986676   -0.000775   10.005942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991275    2.009181   10.004700    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988454    2.012924   11.998083    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.965917    0.034133   11.938800    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.963934    0.017735   14.029821    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982761    2.048453   14.027005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010376    2.004348   16.036022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971337    0.022325   16.066784    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998155   -0.000892   18.003685    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983052    2.007455   17.999821    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000793    4.012132    9.970119    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.977805    6.011558    9.990413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.976551    6.009456   11.982808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.987445    3.987831   11.995172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999544    3.997640   13.998936    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.947125    5.961224   14.030464    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000170    6.018160   16.052646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971787    3.987703   16.039904    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011409    4.011420   18.012433    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968490    6.014529   18.014392    ( 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 09:19:58  -123.394373  -1.24
iter:   2 09:20:54  -153.649861  -1.22  -1.76
iter:   3 09:21:50  -117.997386  -1.65  -1.43
iter:   4 09:22:52  -115.248567  -2.20  -1.95
iter:   5 09:23:52  -114.990617  -2.69  -2.23
iter:   6 09:24:48  -114.784418  -2.93  -2.24
iter:   7 09:25:42  -114.358364  -2.94  -2.32
iter:   8 09:26:38  -114.310589  -3.71  -2.68
iter:   9 09:27:35  -114.297459c -3.82  -2.82
iter:  10 09:28:30  -114.294824c -4.42  -2.96
iter:  11 09:29:36  -114.300571c -4.65  -3.03
iter:  12 09:30:52  -114.291020c -4.73  -2.99
iter:  13 09:31:51  -114.290008c -4.81  -3.15
iter:  14 09:32:47  -114.290157c -4.79  -3.30
iter:  15 09:33:47  -114.290519c -5.08  -3.41
iter:  16 09:34:44  -114.290023c -5.15  -3.58
iter:  17 09:35:38  -114.289744c -5.48  -3.64
iter:  18 09:36:34  -114.289910c -5.65  -3.64
iter:  19 09:37:32  -114.288766c -5.78  -3.57
iter:  20 09:38:30  -114.288728c -6.23  -3.80
iter:  21 09:39:25  -114.288522c -6.13  -3.84
iter:  22 09:40:22  -114.288616c -5.94  -3.92
iter:  23 09:41:20  -114.288583c -6.62  -3.96
iter:  24 09:42:16  -114.288734c -6.75  -4.17c
iter:  25 09:43:13  -114.288760c -6.20  -3.99
iter:  26 09:44:23  -114.288661c -7.26  -4.33c
iter:  27 09:45:23  -114.288671c -7.57c -4.66c

Converged after 27 iterations.

Dipole moment: (-5.441882, -7.740180, 0.020990) |e|*Ang

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

Kinetic:       -175.207214
Potential:       +9.393947
External:        +0.000000
XC:             +55.612552
Entropy (-ST):   -2.193073
Local:           -2.991420
--------------------------
Free energy:   -115.385208
Extrapolated:  -114.288671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46026    1.39445
  0   299     -0.41236    1.17570
  0   300     -0.38724    1.05191
  0   301     -0.35823    0.90718

  1   298     -0.43544    1.28486
  1   299     -0.40480    1.13884
  1   300     -0.38829    1.05715
  1   301     -0.35887    0.91036


Fermi level: -0.37685

No gap

Forces in eV/Ang:
  0 Pd    0.08485    0.07399   -0.10895
  1 Pd   -0.02187    0.00235    0.00303
  2 Pd    0.00902   -0.02992   -0.06041
  3 Pd   -0.02637    0.01860   -0.05201
  4 Au   -0.16353   -0.19533   -0.10533
  5 Pd    0.07070    0.12956    0.01137
  6 Pd    0.01682    0.05928    0.12648
  7 Pd   -0.00061    0.01113    0.11964
  8 Pd    0.01596    0.11433    0.11042
  9 Pd    0.01066   -0.03876    0.05028
 10 Pd    0.00063   -0.14414   -0.11913
 11 Pd    0.09439    0.00896   -0.14662
 12 Au   -0.16203    0.18029    0.18855
 13 Pd    0.11732   -0.08007   -0.06677
 14 Pd    0.04246    0.03178    0.09550
 15 Pd   -0.06488   -0.05834    0.05603
 16 Au   -0.00067    0.00325   -0.11272
 17 Au   -0.02160    0.00068    0.01115
 18 Pd   -0.03573   -0.10254    0.09427
 19 Pd    0.08903    0.02104    0.11916
 20 Pd   -0.13324    0.01353   -0.13095
 21 Pd    0.02597    0.13242   -0.16553
 22 Pd   -0.03358    0.08102   -0.04331
 23 Au    0.09772   -0.13781    0.25083
 24 Au    0.14437    0.00546   -0.00832
 25 Pd   -0.05369   -0.04155    0.00328
 26 Pd   -0.00243    0.01762    0.05005
 27 Pd    0.00481   -0.03359   -0.04951
 28 Pd   -0.01662    0.02206    0.06598
 29 Pd   -0.01062    0.03884    0.07094
 30 Au   -0.01825   -0.03221   -0.21923
 31 Pd   -0.03263   -0.06026   -0.06405
 32 Pd    0.04068   -0.00384   -0.05718
 33 Pd   -0.04853   -0.01531   -0.11399
 34 Pd   -0.09277   -0.11224   -0.02707
 35 Au    0.15006    0.20167   -0.08430
 36 Pd   -0.02492    0.00597    0.08919
 37 Pd    0.00584   -0.02986    0.12025
 38 Pd    0.05531   -0.02375    0.08022
 39 Pd   -0.10322   -0.03528    0.07983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.009195    0.021089    9.984342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980456    1.994529   10.023550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002159    2.027006   11.976222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003508    0.014608   11.961823    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.015023    0.043798   14.021111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000675    2.031735   13.998653    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976263    2.007490   16.053217    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006882    0.014026   16.066652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990977    0.025515   18.025173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994463    1.988418   18.013881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986585    3.983269   10.002590    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006547    6.026417    9.994094    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.012504    5.995364   11.963909    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998526    3.992394   12.000546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991281    3.969845   14.005561    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018440    5.994716   14.001576    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987498    6.018344   16.065429    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009990    3.992900   16.031660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971679    3.987900   18.033056    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015639    6.031099   18.035850    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.973243    0.000320    9.995140    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994699    2.021391    9.990675    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984074    2.021081   11.993278    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.972335    0.026454   11.952180    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.972057    0.020564   14.031588    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.978010    2.050465   14.029426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011651    2.005761   16.043053    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970252    0.022305   16.069075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996559    0.000942   18.007129    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982150    2.011157   18.003193    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999402    4.009446    9.946769    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974263    6.005593    9.983478    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977168    6.008206   11.974754    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983771    3.983426   11.983727    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.991394    3.985956   13.994959    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.955690    5.971779   14.025593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998106    6.018929   16.065339    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970852    3.981993   16.053661    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.017930    4.009388   18.018293    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957469    6.011167   18.020478    ( 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 09:46:49  -115.366199  -2.31
iter:   2 09:47:45  -120.624618  -2.14  -2.18
iter:   3 09:48:41  -115.165578  -2.41  -1.88
iter:   4 09:49:38  -114.390791  -3.28  -2.28
iter:   5 09:50:36  -114.359947  -3.77  -2.78
iter:   6 09:51:35  -114.336282c -4.35  -2.83
iter:   7 09:52:33  -114.329166c -4.36  -3.13
iter:   8 09:53:31  -114.328177c -4.65  -3.31
iter:   9 09:54:27  -114.327677c -5.23  -3.41
iter:  10 09:55:22  -114.327950c -5.56  -3.53
iter:  11 09:56:18  -114.327515c -5.69  -3.55
iter:  12 09:57:17  -114.327620c -5.80  -3.72
iter:  13 09:58:17  -114.327560c -6.02  -3.78
iter:  14 09:59:15  -114.327496c -6.17  -3.97
iter:  15 10:00:12  -114.327476c -6.33  -4.06c
iter:  16 10:01:09  -114.327396c -6.72  -4.10c
iter:  17 10:02:06  -114.327310c -6.72  -4.17c
iter:  18 10:03:08  -114.327256c -6.97  -4.25c
iter:  19 10:04:19  -114.327166c -6.78  -4.35c
iter:  20 10:05:15  -114.327181c -7.52c -4.53c

Converged after 20 iterations.

Dipole moment: (-5.592776, -8.360176, 0.022963) |e|*Ang

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

Kinetic:       -179.159746
Potential:      +12.672939
External:        +0.000000
XC:             +56.251315
Entropy (-ST):   -2.194346
Local:           -2.994516
--------------------------
Free energy:   -115.424354
Extrapolated:  -114.327181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46081    1.39665
  0   299     -0.40974    1.16289
  0   300     -0.38849    1.05801
  0   301     -0.35798    0.90583

  1   298     -0.43447    1.28030
  1   299     -0.40146    1.12234
  1   300     -0.38955    1.06328
  1   301     -0.35930    0.91239


Fermi level: -0.37687

No gap

Forces in eV/Ang:
  0 Pd    0.00743    0.01999   -0.06613
  1 Pd    0.01004    0.02379   -0.05816
  2 Pd   -0.03310   -0.03116    0.02899
  3 Pd    0.00174   -0.02140    0.05705
  4 Au    0.01582    0.00967    0.02482
  5 Pd   -0.03184   -0.06776    0.03259
  6 Pd    0.02255   -0.02914   -0.01358
  7 Pd   -0.03852   -0.00085   -0.03565
  8 Pd   -0.01562    0.02888    0.06631
  9 Pd    0.02863    0.01158    0.07077
 10 Pd    0.03301   -0.00882   -0.04266
 11 Pd   -0.00706   -0.03012   -0.05506
 12 Au    0.00039   -0.01419   -0.02300
 13 Pd   -0.00733    0.06718   -0.09590
 14 Pd   -0.02179    0.02593    0.02566
 15 Pd   -0.00016    0.01181    0.02165
 16 Au    0.00655   -0.00087    0.03582
 17 Au   -0.01720    0.04164    0.09080
 18 Pd    0.00657   -0.01352    0.06573
 19 Pd    0.01087   -0.01814    0.07062
 20 Pd   -0.00627    0.03717   -0.04933
 21 Pd   -0.01060   -0.00625   -0.07301
 22 Pd    0.05751   -0.03325   -0.08165
 23 Au   -0.02341    0.01861   -0.02117
 24 Au    0.00298   -0.02268   -0.00998
 25 Pd    0.01088   -0.01899   -0.00710
 26 Pd   -0.01647   -0.00167    0.03034
 27 Pd    0.03306   -0.03208   -0.01439
 28 Pd    0.01777    0.03619    0.08190
 29 Pd   -0.02676   -0.01020    0.09601
 30 Au   -0.02656   -0.02369   -0.17968
 31 Pd   -0.00122   -0.01212   -0.02954
 32 Pd    0.02493   -0.00821   -0.01747
 33 Pd   -0.02008    0.02359   -0.03471
 34 Pd    0.05099    0.05295    0.02018
 35 Au   -0.01521   -0.01710    0.01119
 36 Pd    0.00726   -0.01611   -0.03811
 37 Pd    0.00098    0.06496   -0.01572
 38 Pd   -0.00228   -0.03154    0.08139
 39 Pd   -0.01899   -0.00427    0.04809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012662    0.025697    9.974249    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980518    1.996681   10.018335    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999364    2.023950   11.976847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003582    0.013308   11.965035    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.014536    0.042729   14.022076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998986    2.028204   14.001886    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978534    2.005641   16.055956    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003270    0.014773   16.067443    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989734    0.032111   18.034782    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997821    1.988134   18.022243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990105    3.978142    9.995624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008288    6.023776    9.984849    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010266    5.996627   11.963493    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000360    3.997220   11.988563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989928    3.971523   14.010077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018164    5.993852   14.004671    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988164    6.018404   16.069126    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008392    3.996644   16.042398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970935    3.983321   18.042612    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.019608    6.030208   18.046570    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.968693    0.004641    9.986884    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994604    2.024135    9.978947    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988961    2.019827   11.983007    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.971358    0.026784   11.952733    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.974177    0.019113   14.031236    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.977877    2.049510   14.029530    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010363    2.005957   16.048535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973390    0.019107   16.068791    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998033    0.005359   18.016726    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.979004    2.011100   18.014251    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.996160    4.006152    9.920462    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973088    6.002570    9.978238    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.979753    6.006883   11.970347    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980638    3.984472   11.976671    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.994674    3.988297   13.995895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.955955    5.972140   14.025709    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998337    6.017418   16.065178    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970560    3.987161   16.056059    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.019641    4.005414   18.028615    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.952183    6.009752   18.027277    ( 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 10:06:43  -114.888097  -2.63
iter:   2 10:07:40  -115.650220  -2.51  -2.30
iter:   3 10:08:34  -115.776457  -2.74  -2.17
iter:   4 10:09:31  -114.359047  -3.45  -2.14
iter:   5 10:10:34  -114.352244  -4.33  -3.12
iter:   6 10:11:39  -114.347457c -4.52  -3.19
iter:   7 10:12:46  -114.345467c -4.74  -3.35
iter:   8 10:13:44  -114.344707c -5.35  -3.49
iter:   9 10:14:44  -114.344604c -5.78  -3.62
iter:  10 10:15:40  -114.345419c -5.96  -3.67
iter:  11 10:16:35  -114.344529c -5.56  -3.58
iter:  12 10:17:31  -114.344543c -6.27  -3.97
iter:  13 10:18:34  -114.344440c -6.61  -4.11c
iter:  14 10:19:31  -114.344357c -6.43  -4.19c
iter:  15 10:20:28  -114.344290c -6.58  -4.28c
iter:  16 10:21:26  -114.344215c -7.03  -4.33c
iter:  17 10:22:27  -114.344205c -7.49c -4.48c

Converged after 17 iterations.

Dipole moment: (-5.644169, -8.989640, 0.023664) |e|*Ang

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

Kinetic:       -183.597437
Potential:      +16.379992
External:        +0.000000
XC:             +56.964513
Entropy (-ST):   -2.194631
Local:           -2.993956
--------------------------
Free energy:   -115.441520
Extrapolated:  -114.344205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46629    1.40424
  0   299     -0.41327    1.16216
  0   300     -0.39289    1.06163
  0   301     -0.36142    0.90467

  1   298     -0.43776    1.27852
  1   299     -0.40201    1.10693
  1   300     -0.39373    1.06584
  1   301     -0.36021    0.89868


Fermi level: -0.38055

No gap

Forces in eV/Ang:
  0 Pd   -0.00806   -0.00416   -0.02118
  1 Pd   -0.00280   -0.00318   -0.04026
  2 Pd   -0.01244    0.00508    0.01051
  3 Pd    0.00413   -0.01996    0.00693
  4 Au    0.01102    0.00446    0.01937
  5 Pd    0.00684    0.01045    0.00091
  6 Pd   -0.00802   -0.00170    0.00764
  7 Pd    0.00089   -0.01860    0.00929
  8 Pd   -0.01084   -0.00182    0.04366
  9 Pd    0.01403    0.00710    0.06110
 10 Pd    0.01224    0.01376   -0.01846
 11 Pd   -0.02470    0.00357   -0.02351
 12 Au    0.01838   -0.02346   -0.06535
 13 Pd   -0.00325    0.01913   -0.01728
 14 Pd    0.00358    0.00608   -0.01267
 15 Pd    0.00558   -0.00461   -0.00202
 16 Au    0.00432    0.00799    0.08568
 17 Au    0.00271    0.00585    0.04596
 18 Pd   -0.00253    0.00098    0.04904
 19 Pd    0.00180    0.00415    0.04745
 20 Pd    0.01026    0.01126   -0.02363
 21 Pd    0.00527   -0.03105   -0.04223
 22 Pd    0.01024    0.00363   -0.03370
 23 Au   -0.01200    0.01367   -0.08915
 24 Au   -0.01620   -0.00304   -0.00083
 25 Pd    0.00361    0.00498    0.00478
 26 Pd   -0.00031   -0.00105    0.00340
 27 Pd    0.00678   -0.00325    0.02404
 28 Pd    0.01059    0.00745    0.04388
 29 Pd   -0.00919   -0.00954    0.05125
 30 Au   -0.00622   -0.00520   -0.11325
 31 Pd    0.00786    0.00995   -0.01667
 32 Pd    0.00430   -0.01043   -0.03938
 33 Pd   -0.00574    0.00990   -0.03143
 34 Pd   -0.00657    0.00482    0.00867
 35 Au   -0.00780   -0.02168   -0.00098
 36 Pd   -0.00669    0.00750    0.00678
 37 Pd    0.00665    0.00700    0.00984
 38 Pd   -0.00480   -0.01165    0.06277
 39 Pd    0.00040    0.00546    0.03633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015639    0.029656    9.965580    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980572    1.998529   10.013854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996964    2.021326   11.977385    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003646    0.012191   11.967795    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.014117    0.041811   14.022905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997536    2.025172   14.004664    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980484    2.004054   16.058308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000167    0.015415   16.068122    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988666    0.037777   18.043036    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000705    1.987889   18.029426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.993128    3.973738    9.989642    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009783    6.021508    9.976908    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.008343    5.997712   11.963135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001936    4.001366   11.978270    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988766    3.972965   14.013956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017928    5.993111   14.007330    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988735    6.018455   16.072302    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007019    3.999860   16.051621    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970296    3.979388   18.050820    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.023017    6.029443   18.055779    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.964784    0.008354    9.979793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994522    2.026492    9.968873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993160    2.018750   11.974185    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.970518    0.027067   11.953209    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.975998    0.017867   14.030933    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.977762    2.048690   14.029620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009256    2.006125   16.053243    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976085    0.016360   16.068547    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999298    0.009154   18.024969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.976302    2.011051   18.023749    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.993376    4.003323    9.897865    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972079    5.999973    9.973737    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981974    6.005747   11.966562    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.977947    3.985371   11.970610    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997491    3.990307   13.996699    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.956182    5.972451   14.025809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998535    6.016120   16.065039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970310    3.991600   16.058119    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.021111    4.002001   18.037480    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.947643    6.008536   18.033117    ( 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 10:23:48  -114.721280  -2.78
iter:   2 10:24:43  -115.394908  -2.67  -2.39
iter:   3 10:25:40  -115.357722  -2.88  -2.21
iter:   4 10:26:35  -114.359831  -3.60  -2.21
iter:   5 10:27:34  -114.355449  -4.45  -3.21
iter:   6 10:28:38  -114.351839c -4.67  -3.26
iter:   7 10:29:40  -114.350456c -4.92  -3.44
iter:   8 10:30:40  -114.350017c -5.54  -3.59
iter:   9 10:31:38  -114.350046c -5.86  -3.69
iter:  10 10:32:32  -114.350786c -5.99  -3.73
iter:  11 10:33:33  -114.349913c -5.70  -3.62
iter:  12 10:34:38  -114.349928c -6.32  -4.03c
iter:  13 10:35:36  -114.349845c -6.75  -4.18c
iter:  14 10:36:32  -114.349779c -6.55  -4.28c
iter:  15 10:37:27  -114.349716c -6.68  -4.39c
iter:  16 10:38:26  -114.349679c -7.29  -4.45c
iter:  17 10:39:25  -114.349671c -7.64c -4.56c

Converged after 17 iterations.

Dipole moment: (-5.689105, -9.527710, 0.025058) |e|*Ang

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

Kinetic:       -187.055028
Potential:      +19.277542
External:        +0.000000
XC:             +57.532090
Entropy (-ST):   -2.194781
Local:           -3.006885
--------------------------
Free energy:   -115.447061
Extrapolated:  -114.349671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46939    1.41123
  0   299     -0.41464    1.16193
  0   300     -0.39482    1.06416
  0   301     -0.36263    0.90360

  1   298     -0.43779    1.27206
  1   299     -0.40161    1.09787
  1   300     -0.39525    1.06629
  1   301     -0.35990    0.89008


Fermi level: -0.38197

No gap

Forces in eV/Ang:
  0 Pd   -0.01895   -0.02119    0.01666
  1 Pd   -0.00751   -0.01896   -0.02394
  2 Pd    0.00475    0.03347   -0.00345
  3 Pd    0.00679   -0.01759   -0.03051
  4 Au    0.00819    0.00278    0.01609
  5 Pd    0.03635    0.06678   -0.02413
  6 Pd   -0.03301    0.01769    0.02312
  7 Pd    0.03197   -0.03188    0.04315
  8 Pd   -0.00884   -0.02483    0.02085
  9 Pd    0.00475    0.00244    0.04961
 10 Pd   -0.00245    0.03155    0.00103
 11 Pd   -0.03422    0.02344    0.00132
 12 Au    0.03526   -0.03319   -0.10042
 13 Pd    0.00303   -0.01558    0.03779
 14 Pd    0.02216   -0.01135   -0.04127
 15 Pd    0.01237   -0.01701   -0.02161
 16 Au    0.00189    0.01494    0.12719
 17 Au    0.01889   -0.02379    0.00949
 18 Pd   -0.01152    0.01176    0.03052
 19 Pd   -0.00478    0.02272    0.02452
 20 Pd    0.02294   -0.00702   -0.00306
 21 Pd    0.01176   -0.04633   -0.01790
 22 Pd   -0.02598    0.03495   -0.00181
 23 Au   -0.00330    0.01127   -0.14499
 24 Au   -0.03337    0.01633    0.00966
 25 Pd   -0.00279    0.02505    0.01514
 26 Pd    0.01350   -0.00258   -0.01576
 27 Pd   -0.01394    0.02019    0.05740
 28 Pd    0.00646   -0.01235    0.00862
 29 Pd    0.00266   -0.01010    0.01130
 30 Au    0.00923    0.00844   -0.05994
 31 Pd    0.00979    0.02135   -0.00776
 32 Pd   -0.01324   -0.01659   -0.05953
 33 Pd    0.00169   -0.00112   -0.03170
 34 Pd   -0.04848   -0.03204   -0.00375
 35 Au   -0.00277   -0.02699   -0.01018
 36 Pd   -0.01620    0.02683    0.04109
 37 Pd    0.01081   -0.03724    0.03059
 38 Pd   -0.00540    0.00137    0.04413
 39 Pd    0.01537    0.01417    0.02182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016741    0.031144    9.960028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979496    1.997773   10.008465    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995977    2.022943   11.976573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004306    0.009890   11.965660    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.013690    0.040416   14.024455    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000919    2.031284   14.004093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978444    2.005249   16.063857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001417    0.012825   16.074659    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987143    0.040489   18.052046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003363    1.987451   18.040037    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995028    3.972365    9.984536    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008213    6.022508    9.970103    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009628    5.996227   11.953448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004377    4.001858   11.974215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990609    3.972573   14.013152    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018828    5.990083   14.007327    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989328    6.020093   16.087488    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008023    3.999484   16.059502    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968155    3.976687   18.060770    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.025946    6.031602   18.066056    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.962983    0.010401    9.973281    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.996038    2.024624    9.958349    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993024    2.022443   11.967172    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.970225    0.027664   11.939846    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.974661    0.018962   14.031905    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.976904    2.050920   14.031510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009997    2.006122   16.055712    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976458    0.016490   16.074581    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000713    0.010782   18.032128    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974546    2.010347   18.032078    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.992193    4.001894    9.873024    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972007    5.999714    9.968988    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982249    6.003080   11.956833    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975817    3.985442   11.961794    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.993645    3.987223   13.996475    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.956924    5.970937   14.024331    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996783    6.018054   16.070516    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971154    3.990328   16.064188    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.022277    3.999485   18.049023    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.944848    6.008790   18.040195    ( 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 10:40:51  -115.234932  -2.52
iter:   2 10:41:52  -115.006104  -2.32  -2.19
iter:   3 10:42:47  -115.236742c -3.02  -2.38
iter:   4 10:43:51  -114.390885  -3.53  -2.21
iter:   5 10:44:48  -114.366701  -4.54  -2.89
iter:   6 10:45:45  -114.360814c -4.35  -3.19
iter:   7 10:46:43  -114.358810c -5.00  -3.31
iter:   8 10:47:40  -114.358262c -5.36  -3.50
iter:   9 10:48:38  -114.357972c -5.50  -3.60
iter:  10 10:49:34  -114.359431c -5.89  -3.74
iter:  11 10:50:35  -114.357992c -5.77  -3.53
iter:  12 10:51:36  -114.357910c -6.28  -3.91
iter:  13 10:52:32  -114.357925c -6.00  -4.00c
iter:  14 10:53:31  -114.357876c -6.56  -4.25c
iter:  15 10:54:27  -114.357879c -6.70  -4.34c
iter:  16 10:55:22  -114.357977c -6.75  -4.42c
iter:  17 10:56:20  -114.357822c -6.99  -4.01c
iter:  18 10:57:26  -114.357788c -7.42c -4.60c

Converged after 18 iterations.

Dipole moment: (-5.792765, -9.672893, 0.026704) |e|*Ang

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

Kinetic:       -190.599020
Potential:      +22.237342
External:        +0.000000
XC:             +58.144688
Entropy (-ST):   -2.197001
Local:           -3.042297
--------------------------
Free energy:   -115.456288
Extrapolated:  -114.357788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47167    1.41411
  0   299     -0.41596    1.16060
  0   300     -0.39740    1.06907
  0   301     -0.36294    0.89725

  1   298     -0.43438    1.24879
  1   299     -0.40277    1.09576
  1   300     -0.39455    1.05490
  1   301     -0.36225    0.89385


Fermi level: -0.38356

No gap

Forces in eV/Ang:
  0 Pd   -0.01061   -0.01687    0.01568
  1 Pd   -0.00423   -0.01175   -0.00991
  2 Pd    0.00972    0.01615   -0.00298
  3 Pd    0.00448    0.00318   -0.01605
  4 Au    0.01501    0.00836    0.00961
  5 Pd   -0.00163    0.00579   -0.01278
  6 Pd   -0.00257    0.00170    0.01094
  7 Pd    0.01260    0.00171    0.02295
  8 Pd   -0.00184   -0.01784    0.01341
  9 Pd   -0.00190    0.00083    0.01946
 10 Pd   -0.00436    0.02252   -0.00115
 11 Pd   -0.01595    0.01273   -0.00359
 12 Au    0.02252   -0.02184   -0.04106
 13 Pd    0.00773   -0.01489    0.01067
 14 Pd    0.00608    0.01362   -0.02117
 15 Pd   -0.00187   -0.00229   -0.01321
 16 Au   -0.00400   -0.00341    0.05659
 17 Au    0.00495   -0.01609    0.01103
 18 Pd   -0.00188    0.01321    0.01776
 19 Pd   -0.00459    0.01127    0.01696
 20 Pd    0.01456   -0.00934   -0.00247
 21 Pd    0.00518   -0.02317   -0.00840
 22 Pd   -0.01496    0.01870   -0.00164
 23 Au   -0.00977    0.01316   -0.05524
 24 Au   -0.00799    0.00321   -0.01930
 25 Pd    0.00178    0.00504   -0.01184
 26 Pd    0.00504   -0.00370    0.00048
 27 Pd   -0.01488    0.01150    0.03046
 28 Pd    0.00466   -0.00922    0.00144
 29 Pd    0.00135   -0.00910    0.00102
 30 Au    0.00794    0.00909   -0.00365
 31 Pd    0.00102    0.00744   -0.02760
 32 Pd   -0.00896   -0.01494   -0.03001
 33 Pd   -0.00701   -0.00556   -0.01511
 34 Pd   -0.00099    0.00957    0.00057
 35 Au   -0.00773   -0.02307   -0.00195
 36 Pd    0.00759    0.00314    0.02232
 37 Pd   -0.00087   -0.00800    0.01254
 38 Pd   -0.00826    0.00782    0.01437
 39 Pd    0.01154    0.00998    0.01807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016856    0.030597    9.958023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978514    1.996429   10.004747    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996653    2.024698   11.975687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004988    0.009854   11.963294    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.014893    0.040134   14.025825    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001127    2.032948   14.002980    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978475    2.005531   16.068078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002561    0.013063   16.080337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986391    0.040812   18.058910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004484    1.987129   18.047291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995633    3.973192    9.980871    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006648    6.023967    9.964953    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.011741    5.994039   11.946588    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007222    4.000426   11.971398    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991708    3.975186   14.011625    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018261    5.988600   14.006481    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988972    6.019837   16.099010    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008396    3.997941   16.065574    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967056    3.976312   18.068358    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027434    6.033596   18.074070    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.962749    0.010569    9.968736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.997241    2.022430    9.951070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991816    2.026094   11.962632    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.968957    0.029121   11.930884    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.974656    0.019306   14.028946    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.976665    2.051645   14.030045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010546    2.005713   16.058137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975081    0.017246   16.079987    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001954    0.010995   18.036511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973528    2.009074   18.037001    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.992213    4.001949    9.859741    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971579    5.999545    9.962023    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981817    5.999931   11.949019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973209    3.984692   11.955342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.993280    3.988159   13.996575    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.956752    5.968341   14.023369    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997626    6.018427   16.075472    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971048    3.990102   16.068596    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.022065    3.999044   18.056387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.943981    6.009734   18.046489    ( 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 10:58:53  -114.865980  -2.77
iter:   2 10:59:50  -114.757189  -2.56  -2.31
iter:   3 11:00:50  -114.872563c -3.28  -2.51
iter:   4 11:01:46  -114.378467  -3.77  -2.32
iter:   5 11:02:44  -114.365072  -4.70  -3.02
iter:   6 11:03:41  -114.361512c -4.65  -3.32
iter:   7 11:04:37  -114.360405c -5.09  -3.48
iter:   8 11:05:36  -114.360275c -5.77  -3.69
iter:   9 11:06:35  -114.360218c -5.84  -3.74
iter:  10 11:07:37  -114.360889c -5.96  -3.86
iter:  11 11:08:48  -114.360199c -6.20  -3.65
iter:  12 11:09:44  -114.360193c -6.56  -4.05c
iter:  13 11:10:44  -114.360184c -6.28  -4.16c
iter:  14 11:11:42  -114.360147c -6.72  -4.35c
iter:  15 11:12:38  -114.360108c -6.93  -4.43c
iter:  16 11:13:38  -114.360079c -7.25  -4.55c
iter:  17 11:14:34  -114.360041c -7.45c -4.49c

Converged after 17 iterations.

Dipole moment: (-5.862876, -9.794219, 0.027963) |e|*Ang

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

Kinetic:       -193.130043
Potential:      +24.346930
External:        +0.000000
XC:             +58.576837
Entropy (-ST):   -2.198814
Local:           -3.054358
--------------------------
Free energy:   -115.459447
Extrapolated:  -114.360041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47361    1.41510
  0   299     -0.41778    1.16118
  0   300     -0.39989    1.07302
  0   301     -0.36384    0.89333

  1   298     -0.43224    1.23067
  1   299     -0.40509    1.09883
  1   300     -0.39312    1.03931
  1   301     -0.36476    0.89787


Fermi level: -0.38526

No gap

Forces in eV/Ang:
  0 Pd   -0.00655   -0.01133    0.01006
  1 Pd   -0.00226   -0.00422   -0.01035
  2 Pd    0.00027    0.00658   -0.00623
  3 Pd    0.00185    0.00108   -0.00911
  4 Au   -0.00337   -0.00686    0.00425
  5 Pd   -0.00145   -0.00067    0.00166
  6 Pd   -0.00410    0.00143   -0.00406
  7 Pd    0.00737   -0.00129   -0.00398
  8 Pd    0.00189   -0.00901    0.00740
  9 Pd   -0.00467    0.00005    0.00937
 10 Pd   -0.00471    0.00860   -0.00486
 11 Pd   -0.00353    0.00471   -0.00669
 12 Au   -0.00413   -0.00251   -0.00041
 13 Pd   -0.00145   -0.00346    0.00160
 14 Pd   -0.00021    0.00476   -0.00348
 15 Pd    0.00070    0.00558    0.00206
 16 Au   -0.00038    0.00142   -0.00406
 17 Au    0.00126    0.00019   -0.00792
 18 Pd    0.00026    0.00450    0.00948
 19 Pd   -0.00171    0.00303    0.00647
 20 Pd    0.00586   -0.00715   -0.00447
 21 Pd    0.00302   -0.00484   -0.00197
 22 Pd   -0.00351    0.00061    0.00051
 23 Au    0.00218   -0.00519   -0.00018
 24 Au   -0.00158   -0.00773   -0.00910
 25 Pd    0.00829    0.00285   -0.00887
 26 Pd    0.00090   -0.00021   -0.01124
 27 Pd   -0.00076    0.00156   -0.00832
 28 Pd   -0.00139   -0.00633    0.00465
 29 Pd    0.00427    0.00079   -0.00190
 30 Au    0.00251    0.00222    0.01528
 31 Pd    0.00408    0.00511   -0.02013
 32 Pd   -0.00267    0.00091   -0.00576
 33 Pd    0.00517   -0.00056   -0.00413
 34 Pd   -0.00201    0.00418    0.00615
 35 Au    0.00536    0.00578   -0.00476
 36 Pd   -0.00115    0.00110   -0.00182
 37 Pd    0.00156   -0.00869   -0.00014
 38 Pd   -0.00505    0.00706    0.00142
 39 Pd    0.00630    0.00348    0.01812

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.255    25.255   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.387   122.387   1.4% ||
Hamiltonian:                                17.439     0.108   0.0% |
 Atomic:                                     3.953     2.771   0.0% |
  XC Correction:                             1.182     1.182   0.0% |
 Calculate atomic Hamiltonians:              8.656     8.656   0.1% |
 Communicate:                                0.169     0.169   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 4.480     4.480   0.1% |
LCAO initialization:                        78.297     0.416   0.0% |
 LCAO eigensolver:                           7.047     0.002   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.375     0.375   0.0% |
  Potential matrix:                          6.518     6.518   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              69.073    69.073   0.8% |
 Set positions (LCAO WFS):                   1.761     0.422   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.911     0.911   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.845     0.845   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                                8558.045   412.040   4.7% |-|
 Davidson:                                7201.011  1520.419  17.2% |------|
  Apply H:                                 591.689   577.568   6.5% |--|
   HMM T:                                   14.121    14.121   0.2% |
  Subspace diag:                          1215.592     0.043   0.0% |
   calc_h_matrix:                          848.206   225.326   2.5% ||
    Apply H:                               622.880   607.506   6.9% |--|
     HMM T:                                 15.374    15.374   0.2% |
   diagonalize:                             20.410    20.410   0.2% |
   rotate_psi:                             346.933   346.933   3.9% |-|
  calc. matrices:                         2624.043  1419.665  16.0% |-----|
   Apply H:                               1204.378  1176.063  13.3% |----|
    HMM T:                                  28.315    28.315   0.3% |
  diagonalize:                             544.410   544.410   6.2% |-|
  rotate_psi:                              704.857   704.857   8.0% |--|
 Density:                                  559.113     0.009   0.0% |
  Atomic density matrices:                   2.799     2.799   0.0% |
  Mix:                                     208.212   208.212   2.4% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          347.945   347.938   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              353.900     1.900   0.0% |
  Atomic:                                   82.510    58.273   0.7% |
   XC Correction:                           24.237    24.237   0.3% |
  Calculate atomic Hamiltonians:           178.735   178.735   2.0% ||
  Communicate:                               0.316     0.316   0.0% |
  Poisson:                                   1.408     1.408   0.0% |
  XC 3D grid:                               89.031    89.031   1.0% |
 Orthonormalize:                            31.981     0.004   0.0% |
  calc_s_matrix:                             5.311     5.311   0.1% |
  inverse-cholesky:                          0.864     0.864   0.0% |
  projections:                              17.433    17.433   0.2% |
  rotate_psi_s:                              8.370     8.370   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.731    49.731   0.6% |
-------------------------------------------------------------------
Total:                                              8852.051 100.0%

Memory usage: 1012.26 MiB
Date: Mon Mar 27 11:14:50 2023
