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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    32860
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: -8282309.293808

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.87 MiB
  Calculator: 511.83 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Au Pd    |  
 | Au |    PdPd      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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:22  -154.065299
iter:   2 11:18:19  -145.878572  -1.25  -1.20
iter:   3 11:19:17  -142.200748  -1.65  -1.26
iter:   4 11:20:13  -189.897245  -0.84  -1.28
iter:   5 11:21:10  -138.884477  -0.74  -1.18
iter:   6 11:22:08  -127.798895  -1.42  -1.61
iter:   7 11:23:05  -121.200816  -1.75  -1.78
iter:   8 11:24:02  -120.193352  -2.17  -1.83
iter:   9 11:24:59  -119.789942  -1.99  -1.92
iter:  10 11:25:56  -118.945612  -2.81  -2.00
iter:  11 11:26:53  -118.626734  -2.83  -2.09
iter:  12 11:27:49  -118.620028  -2.98  -2.16
iter:  13 11:28:46  -118.494026c -3.05  -2.19
iter:  14 11:29:43  -118.329777c -2.81  -2.29
iter:  15 11:30:41  -118.329644c -3.83  -2.49
iter:  16 11:31:39  -118.327016c -3.70  -2.53
iter:  17 11:32:37  -118.252935c -3.80  -2.56
iter:  18 11:33:33  -118.253506c -3.92  -2.84
iter:  19 11:34:29  -118.249411c -4.26  -2.91
iter:  20 11:35:29  -118.244588c -4.51  -3.01
iter:  21 11:36:26  -118.242255c -4.67  -3.20
iter:  22 11:37:24  -118.242369c -5.23  -3.51
iter:  23 11:38:20  -118.243011c -5.52  -3.54
iter:  24 11:39:18  -118.241896c -5.47  -3.57
iter:  25 11:40:15  -118.241886c -6.04  -3.77
iter:  26 11:41:12  -118.241651c -6.10  -3.87
iter:  27 11:42:10  -118.241726c -6.87  -4.06c
iter:  28 11:43:08  -118.241615c -6.62  -4.12c
iter:  29 11:44:06  -118.241617c -6.77  -4.15c
iter:  30 11:45:03  -118.241633c -6.95  -4.01c
iter:  31 11:46:01  -118.241626c -7.23  -4.37c
iter:  32 11:46:59  -118.241662c -7.31  -4.45c
iter:  33 11:47:59  -118.241678c -7.39  -4.58c
iter:  34 11:48:58  -118.241696c -7.70c -4.70c

Converged after 34 iterations.

Dipole moment: (-3.918194, -0.015619, 0.196385) |e|*Ang

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

Kinetic:       -195.109299
Potential:      +16.379624
External:        +0.000000
XC:             +64.958856
Entropy (-ST):   -2.377158
Local:           -3.282298
--------------------------
Free energy:   -119.430275
Extrapolated:  -118.241696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28089    1.34435
  0   309     -0.26659    1.27984
  0   310     -0.25219    1.21223
  0   311     -0.23710    1.13915

  1   308     -0.26311    1.26373
  1   309     -0.23520    1.12981
  1   310     -0.21888    1.04895
  1   311     -0.19408    0.92511


Fermi level: -0.20909

No gap

Forces in eV/Ang:
  0 Pd    0.04779   -0.05146   -0.07145
  1 Pd    0.14451   -0.00039    0.11297
  2 Au    0.15289    0.15647   -0.11930
  3 Pd   -0.00749    0.16358    0.05739
  4 Pd    0.13712   -0.13037    0.25213
  5 Pd    0.13380    0.02579    0.11759
  6 Pd    0.11457   -0.16208   -0.20480
  7 Pd   -0.17621    0.00327    0.03467
  8 Pd    0.12675   -0.10113   -0.19895
  9 Pd    0.04715   -0.00360    0.12276
 10 Pd   -0.08767    0.04602    0.06744
 11 Au   -0.18536    0.00682   -0.47605
 12 Pd   -0.04296   -0.10571    0.04389
 13 Pd   -0.00360   -0.16210    0.01027
 14 Pd    0.02808    0.13938    0.12571
 15 Pd   -0.13556   -0.02823    0.15101
 16 Pd   -0.02662    0.16725   -0.08911
 17 Pd    0.15250   -0.00218   -0.18501
 18 Au    0.01213    0.11703    0.59891
 19 Pd    0.04200    0.01675    0.10523
 20 Pd    0.05446   -0.00464   -1.04520
 21 Pd   -0.04537    0.21426   -0.07218
 22 Pd   -0.13089    0.12690   -0.01829
 23 Pd   -0.10798    0.10747   -0.06899
 24 Au    0.00204    0.00962   -0.14089
 25 Pd   -0.13481    0.13422    0.28442
 26 Pd   -0.13520    0.13421    0.22057
 27 Pd   -0.11487    0.11027   -0.21734
 28 Pd    0.14620   -0.14177   -0.18826
 29 Au   -0.11809   -0.11041    0.31533
 30 Au   -0.03456   -0.01301    0.33133
 31 Pd    0.08565   -0.22450    0.05544
 32 Pd    0.13710   -0.13280   -0.02691
 33 Au    0.05503   -0.16111    0.05726
 34 Pd    0.00346   -0.00136   -0.06127
 35 Pd   -0.00966   -0.12939    0.10270
 36 Pd    0.12245   -0.13161    0.25922
 37 Pd    0.03325   -0.12461   -0.08520
 38 Pd   -0.11410    0.15572   -0.08359
 39 Pd   -0.12937    0.08814    0.10507
 40 Pd   -0.02802   -0.00180   -0.15937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992988   -0.005146    9.992855    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008107    2.005409   10.011297    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003498    2.021094   11.993518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992908    0.016358   12.011187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001921   -0.013037   14.036107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007037    2.008026   14.022654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999666    1.989239   15.995862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976035    0.000327   16.019809    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000884   -0.010113   18.001894    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998371    2.005087   18.034066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.979442    4.015497   10.006744    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975120    6.017024    9.952395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983913    6.005771   12.009836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993296    3.994685   12.006474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991017    4.024833   14.023466    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980101    6.013519   14.025995    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985547    6.033068   16.007431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008906    4.010677   15.997841    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989422    4.022597   18.081680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997856    6.018017   18.032313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999102    4.010431   19.922717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994567    0.021426    9.992782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969672    2.018138    9.998171    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988306    2.016194   11.998548    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982966    0.000962   11.991358    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985623    0.013422   14.039337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969242    2.018868   14.032952    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987617    2.016474   15.994608    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997382   -0.014177   15.997517    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.987294   -0.011041   18.053323    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.979306    2.004146   18.054922    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007669    3.988445   10.005544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996472    6.003062    9.997309    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.004607    6.000231   12.011174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983108    4.010758   11.999320    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998138    3.997956   14.021164    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995006    6.003181   14.036816    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002429    6.003881   16.007822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971352    4.026467   16.007984    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.986167    4.019709   18.032296    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979960    6.016162   18.005853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:50:26  -121.039604  -1.72
iter:   2 11:51:25  -145.225305  -1.56  -2.01
iter:   3 11:52:25  -120.721331  -2.14  -1.52
iter:   4 11:53:26  -118.604363  -2.53  -2.11
iter:   5 11:54:25  -118.517342  -3.26  -2.57
iter:   6 11:55:24  -118.525106c -3.56  -2.65
iter:   7 11:56:23  -118.519892c -3.77  -2.66
iter:   8 11:57:23  -118.443310c -3.70  -2.67
iter:   9 11:58:22  -118.440172c -4.24  -3.04
iter:  10 11:59:22  -118.438147c -4.81  -3.15
iter:  11 12:00:20  -118.436953c -4.67  -3.24
iter:  12 12:01:21  -118.440069c -5.09  -3.38
iter:  13 12:02:24  -118.437782c -5.15  -3.35
iter:  14 12:03:27  -118.437249c -5.49  -3.46
iter:  15 12:04:30  -118.437014c -5.72  -3.66
iter:  16 12:05:33  -118.436557c -5.52  -3.68
iter:  17 12:06:36  -118.436495c -5.89  -3.92
iter:  18 12:07:39  -118.436422c -6.31  -3.99
iter:  19 12:08:41  -118.436347c -6.54  -4.08c
iter:  20 12:09:44  -118.436326c -6.42  -4.19c
iter:  21 12:10:46  -118.436354c -7.08  -4.27c
iter:  22 12:11:46  -118.436225c -7.09  -4.34c
iter:  23 12:12:48  -118.436365c -7.22  -4.28c
iter:  24 12:13:50  -118.436344c -7.14  -4.47c
iter:  25 12:14:51  -118.436352c -7.39  -4.68c
iter:  26 12:15:53  -118.436359c -7.82c -4.83c

Converged after 26 iterations.

Dipole moment: (-4.386094, 0.018378, 0.190627) |e|*Ang

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

Kinetic:       -200.596861
Potential:      +21.111590
External:        +0.000000
XC:             +65.525795
Entropy (-ST):   -2.378057
Local:           -3.287855
--------------------------
Free energy:   -119.625388
Extrapolated:  -118.436359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28710    1.34363
  0   309     -0.27097    1.27061
  0   310     -0.25650    1.20237
  0   311     -0.24423    1.14287

  1   308     -0.26697    1.25198
  1   309     -0.24565    1.14979
  1   310     -0.22565    1.05092
  1   311     -0.19472    0.89665


Fermi level: -0.21546

No gap

Forces in eV/Ang:
  0 Pd    0.02846   -0.00477   -0.02573
  1 Pd    0.07342    0.00192   -0.02042
  2 Au   -0.07139   -0.03445    0.09272
  3 Pd    0.02296   -0.07949    0.02593
  4 Pd    0.00563    0.03574   -0.11986
  5 Pd   -0.01990    0.01291   -0.00525
  6 Pd   -0.02358    0.11772    0.06790
  7 Pd    0.06662   -0.01472    0.13430
  8 Pd    0.04482   -0.03546   -0.08979
  9 Pd    0.01915   -0.09943   -0.06772
 10 Pd   -0.03502    0.02790   -0.01553
 11 Au   -0.01056   -0.00444   -0.17671
 12 Pd    0.05098    0.00226    0.02689
 13 Pd    0.02677    0.09005   -0.01828
 14 Pd    0.01487   -0.01544    0.06412
 15 Pd    0.02548   -0.01002   -0.02689
 16 Pd    0.05258   -0.11835    0.12597
 17 Pd   -0.08108    0.01650    0.07208
 18 Au   -0.23491    0.02746    0.01908
 19 Pd    0.01589    0.10859   -0.07715
 20 Pd    0.14618   -0.00514   -0.42151
 21 Pd   -0.05277    0.04653   -0.00856
 22 Pd   -0.04154    0.05985   -0.02460
 23 Pd    0.03018   -0.00845    0.06873
 24 Au    0.00893    0.04446    0.08483
 25 Pd   -0.01444   -0.03149    0.03450
 26 Pd    0.03630    0.00734   -0.02545
 27 Pd    0.02989   -0.04971    0.16094
 28 Pd   -0.07585    0.05759    0.05026
 29 Au   -0.01921   -0.01888    0.06752
 30 Au   -0.03028   -0.01437    0.03079
 31 Pd    0.00734   -0.06194   -0.00530
 32 Pd    0.04429   -0.06759   -0.02985
 33 Au   -0.09732    0.02556    0.00032
 34 Pd    0.01596   -0.03843    0.07271
 35 Pd   -0.00293    0.01356   -0.06118
 36 Pd   -0.02025   -0.00018   -0.03207
 37 Pd   -0.04346    0.03816    0.00392
 38 Pd    0.07130   -0.05622    0.19094
 39 Pd    0.07320    0.02620   -0.06026
 40 Pd   -0.02532    0.00848   -0.10021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997140   -0.006780    9.988492    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019277    2.005611   10.011498    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.998974    2.020697   12.001106    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995263    0.011176   12.015269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005500   -0.011934   14.028412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007744    2.009998   14.024618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999556    1.998644   15.998883    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979533   -0.001216   16.035280    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008534   -0.016184   17.987754    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001488    1.994109   18.029293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973709    4.019550   10.006498    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.969960    6.016685    9.922741    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988573    6.003735   12.013732    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996153    4.001056   12.004692    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993254    4.026151   14.033209    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979967    6.011811   14.026308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990736    6.023705   16.019317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003311    4.012439   16.001748    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.963931    4.028135   18.096706    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000506    6.030283   18.026127    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.016304    4.009767   19.853936    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987803    0.031153    9.990285    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.962291    2.027440    9.995080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989283    2.017588   12.004593    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983990    0.006044   11.997615    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981129    0.012868   14.049261    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970302    2.022571   14.034925    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988412    2.013406   16.007558    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992224   -0.010925   15.998961    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982638   -0.015496   18.067534    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.975240    2.002290   18.065453    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010323    3.976806   10.006161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.004287    5.992785    9.993455    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.995127    5.999554   12.012446    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984932    4.006516   12.005968    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997608    3.996648   14.016675    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995431    6.000319   14.038898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998382    6.005373   16.006411    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976704    4.023667   16.027110    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.991397    4.024484   18.027959    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976579    6.017053   17.991425    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:17:24  -123.069797  -2.17
iter:   2 12:18:28  -165.977397  -1.23  -1.89
iter:   3 12:19:30  -123.238186  -1.86  -1.39
iter:   4 12:20:48  -119.117675  -2.36  -2.00
iter:   5 12:21:51  -118.571930  -2.98  -2.47
iter:   6 12:22:53  -118.520288  -3.66  -2.83
iter:   7 12:23:54  -118.515496c -4.06  -2.98
iter:   8 12:24:55  -118.497761c -4.46  -2.98
iter:   9 12:25:56  -118.497202c -4.50  -3.18
iter:  10 12:26:58  -118.494098c -4.77  -3.28
iter:  11 12:28:01  -118.493649c -5.35  -3.39
iter:  12 12:29:03  -118.492774c -5.02  -3.46
iter:  13 12:30:05  -118.492333c -5.67  -3.49
iter:  14 12:31:06  -118.491500c -5.65  -3.69
iter:  15 12:32:00  -118.491545c -6.09  -3.67
iter:  16 12:32:55  -118.491364c -6.07  -3.80
iter:  17 12:33:55  -118.491319c -6.14  -3.93
iter:  18 12:35:02  -118.491352c -6.34  -4.14c
iter:  19 12:36:10  -118.491297c -7.03  -4.36c
iter:  20 12:37:17  -118.491409c -7.09  -4.37c
iter:  21 12:38:23  -118.491292c -7.15  -4.38c
iter:  22 12:39:24  -118.491339c -7.23  -4.57c
iter:  23 12:40:27  -118.491323c -7.75c -4.64c

Converged after 23 iterations.

Dipole moment: (-4.617535, 0.031712, 0.180188) |e|*Ang

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

Kinetic:       -200.475448
Potential:      +20.887866
External:        +0.000000
XC:             +65.556408
Entropy (-ST):   -2.373507
Local:           -3.273395
--------------------------
Free energy:   -119.678076
Extrapolated:  -118.491323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29403    1.35080
  0   309     -0.27573    1.26811
  0   310     -0.26181    1.20243
  0   311     -0.24750    1.13289

  1   308     -0.27193    1.25042
  1   309     -0.25157    1.15284
  1   310     -0.23187    1.05547
  1   311     -0.19687    0.88112


Fermi level: -0.22076

No gap

Forces in eV/Ang:
  0 Pd    0.00281    0.02230    0.02962
  1 Pd   -0.01080    0.01031    0.02373
  2 Au    0.01408   -0.00802   -0.00747
  3 Pd    0.00725   -0.04817   -0.02610
  4 Pd    0.00089    0.00742    0.01580
  5 Pd   -0.01267   -0.00252    0.01580
  6 Pd   -0.02853    0.03983    0.07238
  7 Pd    0.02580    0.00933   -0.01785
  8 Pd   -0.03418    0.01048   -0.02953
  9 Pd   -0.03049   -0.06806   -0.09603
 10 Pd    0.00501   -0.01853    0.01258
 11 Au    0.03032   -0.01272   -0.07623
 12 Pd    0.02738    0.01439   -0.01511
 13 Pd   -0.02628    0.04385   -0.05002
 14 Pd   -0.00111   -0.01207    0.01406
 15 Pd    0.01088    0.00823    0.01581
 16 Pd    0.01717   -0.03388    0.01033
 17 Pd   -0.03498   -0.00745    0.09925
 18 Au   -0.15107   -0.01123   -0.03189
 19 Pd   -0.00829    0.05896   -0.08222
 20 Pd    0.11039   -0.00209   -0.10697
 21 Pd   -0.00629   -0.01751    0.03758
 22 Pd    0.00860    0.00217    0.00465
 23 Pd    0.01518   -0.03839    0.07134
 24 Au   -0.03963   -0.04021   -0.00344
 25 Pd    0.00772   -0.01891   -0.01404
 26 Pd    0.00912   -0.00345    0.02765
 27 Pd    0.03451   -0.01208    0.08171
 28 Pd   -0.01666    0.05088    0.03420
 29 Au    0.05178   -0.00351    0.06676
 30 Au   -0.02090   -0.07264    0.03333
 31 Pd   -0.00957    0.02108    0.00570
 32 Pd   -0.01544   -0.00712    0.04914
 33 Au   -0.00114    0.05916   -0.08745
 34 Pd   -0.00003    0.02676    0.05288
 35 Pd    0.01590    0.00860    0.03527
 36 Pd   -0.01624    0.00776   -0.01314
 37 Pd   -0.01347    0.01042   -0.01438
 38 Pd   -0.00452   -0.05538    0.04592
 39 Pd    0.13389    0.01693   -0.13581
 40 Pd   -0.04785    0.06770   -0.02823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999459   -0.004707    9.990459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023073    2.007141   10.016096    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000987    2.021030   12.001430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997025    0.004239   12.013560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008267   -0.011842   14.030599    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007566    2.010585   14.028745    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996648    2.005865   16.008088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982586   -0.000389   16.038427    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007620   -0.017825   17.976653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998719    1.980636   18.015286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971546    4.018787   10.008892    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970580    6.014834    9.896826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993621    6.003990   12.013380    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993369    4.007804   11.997087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994155    4.026324   14.039850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980071    6.012102   14.030211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994685    6.017396   16.023957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997989    4.011966   16.015273    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.933848    4.029650   18.103510    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000672    6.043042   18.013414    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.038446    4.009194   19.804345    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984116    0.034219    9.994017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959627    2.032253    9.994488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990663    2.013725   12.016087    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.978739    0.002185   11.997832    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979293    0.011375   14.053607    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970570    2.024736   14.041795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992402    2.011770   16.021373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989588   -0.004044   16.002376    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.987170   -0.018661   18.085139    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.970520    1.991209   18.077213    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010759    3.973485   10.007751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006196    5.986872    9.998825    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.992268    6.006059   12.001063    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985592    4.008840   12.015130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999583    3.996089   14.021191    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994530    5.999082   14.040415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995421    6.006084   16.003009    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976731    4.016446   16.039349    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.010866    4.029436   18.008276    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968338    6.026948   17.980817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:41:56  -121.039949  -2.28
iter:   2 12:42:57  -149.562341  -1.48  -2.01
iter:   3 12:43:58  -121.139538  -2.11  -1.49
iter:   4 12:45:01  -118.648161  -2.56  -2.12
iter:   5 12:46:01  -118.540836  -3.32  -2.75
iter:   6 12:47:01  -118.538798c -4.21  -3.04
iter:   7 12:48:04  -118.528443c -4.41  -3.06
iter:   8 12:49:05  -118.532308c -4.36  -3.20
iter:   9 12:50:07  -118.521114c -4.93  -3.12
iter:  10 12:51:10  -118.521548c -5.36  -3.47
iter:  11 12:52:11  -118.520110c -5.47  -3.50
iter:  12 12:53:12  -118.520407c -5.72  -3.67
iter:  13 12:54:15  -118.519674c -5.43  -3.73
iter:  14 12:55:16  -118.519643c -6.14  -3.70
iter:  15 12:56:17  -118.519638c -6.34  -3.92
iter:  16 12:57:19  -118.519608c -6.17  -3.91
iter:  17 12:58:20  -118.519701c -6.42  -4.13c
iter:  18 12:59:21  -118.519477c -6.77  -4.22c
iter:  19 13:00:24  -118.519530c -6.94  -4.25c
iter:  20 13:01:24  -118.519374c -7.16  -4.30c
iter:  21 13:02:25  -118.519448c -7.45c -4.32c

Converged after 21 iterations.

Dipole moment: (-4.670663, 0.217070, 0.171726) |e|*Ang

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

Kinetic:       -199.701844
Potential:      +20.162971
External:        +0.000000
XC:             +65.455822
Entropy (-ST):   -2.369229
Local:           -3.251782
--------------------------
Free energy:   -119.704062
Extrapolated:  -118.519448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30267    1.36410
  0   309     -0.28094    1.26637
  0   310     -0.26861    1.20824
  0   311     -0.24931    1.11434

  1   308     -0.27726    1.24921
  1   309     -0.25788    1.15640
  1   310     -0.23725    1.05448
  1   311     -0.19873    0.86279


Fermi level: -0.22635

No gap

Forces in eV/Ang:
  0 Pd   -0.00979    0.01418    0.02988
  1 Pd   -0.01605    0.00477    0.01287
  2 Au   -0.01191   -0.02677    0.01729
  3 Pd   -0.02345   -0.00741   -0.01327
  4 Pd   -0.02805    0.01713    0.01707
  5 Pd   -0.01113    0.01467    0.01601
  6 Pd   -0.01647   -0.00658    0.01622
  7 Pd    0.02159    0.01739   -0.06261
  8 Pd   -0.04206    0.00131    0.02130
  9 Pd   -0.03310   -0.00250   -0.04110
 10 Pd    0.00509   -0.01858   -0.00124
 11 Au    0.01654   -0.00774   -0.02237
 12 Pd    0.01247    0.02283   -0.01629
 13 Pd    0.01279    0.01814    0.00945
 14 Pd    0.00562   -0.01618   -0.01757
 15 Pd    0.02345   -0.02046   -0.00462
 16 Pd   -0.03597    0.00840   -0.03035
 17 Pd   -0.00745   -0.01727    0.05252
 18 Au    0.00211   -0.00056    0.00638
 19 Pd   -0.02114   -0.01295   -0.03666
 20 Pd    0.03965    0.00011    0.01889
 21 Pd    0.00829   -0.00498   -0.00294
 22 Pd    0.01615   -0.01811    0.03385
 23 Pd    0.00082    0.00646    0.02410
 24 Au    0.03347    0.00763    0.01133
 25 Pd    0.01946   -0.00624   -0.02411
 26 Pd    0.02361   -0.03133   -0.01317
 27 Pd   -0.00153   -0.02554   -0.01429
 28 Pd    0.00119   -0.00174   -0.01788
 29 Au    0.01060   -0.00457    0.03235
 30 Au   -0.00193   -0.06913    0.05048
 31 Pd   -0.00197    0.01862    0.00941
 32 Pd   -0.00909    0.00804    0.01693
 33 Au   -0.01668   -0.02092   -0.00974
 34 Pd   -0.00903    0.00472    0.01909
 35 Pd   -0.02853    0.02621    0.01575
 36 Pd   -0.00611    0.01930    0.00844
 37 Pd    0.01277    0.03153   -0.01945
 38 Pd   -0.00045    0.00083   -0.06857
 39 Pd    0.07049    0.01289   -0.07850
 40 Pd   -0.01253    0.06289    0.01282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999064   -0.002852    9.993896    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022837    2.007969   10.018369    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999466    2.017874   12.004251    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994755    0.001759   12.012102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005725   -0.009692   14.032233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006284    2.012601   14.031483    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994222    2.007136   16.011768    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985964    0.001654   16.032988    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003219   -0.018507   17.976064    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994654    1.977148   18.007731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971261    4.016851   10.009103    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.972151    6.013590    9.887238    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996345    6.006542   12.011765    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994710    4.011636   11.996821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995176    4.024558   14.039753    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982854    6.009565   14.030314    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991551    6.016490   16.022235    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995724    4.010014   16.024023    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.926875    4.030349   18.106764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998447    6.044710   18.006457    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.048305    4.009053   19.792158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983868    0.035037    9.994030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960415    2.031759    9.998106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991075    2.014003   12.021349    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981959    0.002954   11.999805    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980878    0.010342   14.052384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.973510    2.021722   14.041517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992935    2.008193   16.023122    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988815   -0.002840   16.000947    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988707   -0.020128   18.093121    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.969153    1.981084   18.086056    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010846    3.974059   10.009176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006163    5.985907   10.001321    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988937    6.004561   11.998212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984802    4.009366   12.019483    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996471    3.998980   14.023347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993702    6.000899   14.041847    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996075    6.010074   16.000032    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977193    4.015123   16.035005    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022814    4.032204   17.995430    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965219    6.036055   17.979274    ( 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 13:03:56  -118.618210  -3.04
iter:   2 13:04:57  -118.638232  -3.31  -2.76
iter:   3 13:05:57  -118.661493c -3.78  -2.70
iter:   4 13:06:59  -118.531484c -4.26  -2.65
iter:   5 13:08:01  -118.529499c -5.06  -3.35
iter:   6 13:09:02  -118.528630c -5.24  -3.50
iter:   7 13:10:04  -118.528270c -5.38  -3.64
iter:   8 13:11:05  -118.528113c -5.58  -3.81
iter:   9 13:12:10  -118.528305c -6.07  -3.95
iter:  10 13:13:16  -118.527946c -6.17  -4.00
iter:  11 13:14:22  -118.528115c -6.21  -3.79
iter:  12 13:15:27  -118.527999c -6.42  -4.14c
iter:  13 13:16:26  -118.527950c -6.77  -4.30c
iter:  14 13:17:26  -118.527938c -6.89  -4.44c
iter:  15 13:18:25  -118.527907c -7.02  -4.55c
iter:  16 13:19:26  -118.528041c -7.42c -4.64c

Converged after 16 iterations.

Dipole moment: (-4.572105, 0.066709, 0.168738) |e|*Ang

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

Kinetic:       -199.912240
Potential:      +20.393595
External:        +0.000000
XC:             +65.432458
Entropy (-ST):   -2.367506
Local:           -3.258101
--------------------------
Free energy:   -119.711794
Extrapolated:  -118.528041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30604    1.37198
  0   309     -0.28275    1.26761
  0   310     -0.27118    1.21313
  0   311     -0.24949    1.10755

  1   308     -0.27835    1.24707
  1   309     -0.25988    1.15857
  1   310     -0.23816    1.05127
  1   311     -0.19844    0.85380


Fermi level: -0.22789

No gap

Forces in eV/Ang:
  0 Pd    0.00384   -0.00149    0.00381
  1 Pd   -0.00833    0.00638    0.01967
  2 Au    0.02353    0.02033    0.00972
  3 Pd    0.00035   -0.00152    0.00287
  4 Pd    0.01026   -0.00911    0.02377
  5 Pd   -0.00284    0.00578    0.00938
  6 Pd   -0.02910   -0.00820    0.01340
  7 Pd   -0.00271   -0.00359   -0.02211
  8 Pd   -0.01896   -0.00058    0.00104
  9 Pd   -0.00909   -0.00317   -0.01741
 10 Pd    0.00768   -0.00921    0.01280
 11 Au    0.00298   -0.00216   -0.00964
 12 Pd    0.00943   -0.00358   -0.00222
 13 Pd   -0.01599   -0.01109    0.00039
 14 Pd    0.00678    0.00423   -0.00738
 15 Pd   -0.01256   -0.00128    0.01425
 16 Pd   -0.01117    0.01010   -0.02434
 17 Pd   -0.00480   -0.00053    0.01124
 18 Au   -0.00480   -0.00478    0.00169
 19 Pd   -0.00677   -0.00207   -0.03759
 20 Pd    0.03731   -0.00498   -0.01175
 21 Pd    0.00614   -0.00337    0.01119
 22 Pd    0.00240   -0.00605    0.02743
 23 Pd   -0.00906    0.00087    0.01592
 24 Au   -0.01556   -0.02465    0.00169
 25 Pd    0.00374    0.00338   -0.03134
 26 Pd   -0.00999    0.00093    0.01133
 27 Pd    0.02212   -0.01653   -0.01167
 28 Pd   -0.00634    0.01326   -0.00213
 29 Au   -0.02191    0.00259    0.01371
 30 Au    0.00353   -0.02572    0.02777
 31 Pd    0.00151    0.00335    0.00525
 32 Pd   -0.00573    0.00582    0.01791
 33 Au    0.01208    0.01043   -0.00104
 34 Pd    0.00062    0.01034    0.01836
 35 Pd   -0.00585   -0.00435    0.02610
 36 Pd    0.00106    0.00465   -0.01466
 37 Pd    0.00424    0.02621   -0.00764
 38 Pd    0.00654   -0.01511   -0.02384
 39 Pd    0.04279   -0.00409   -0.04248
 40 Pd    0.00122    0.02833    0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000147   -0.001599    9.997051    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022955    2.009946   10.024166    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001910    2.018780   12.009372    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993356   -0.001848   12.011781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006095   -0.009337   14.036979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004786    2.015632   14.036049    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986788    2.008587   16.018383    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989042    0.002609   16.026796    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997099   -0.020123   17.972969    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989807    1.971093   17.996511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971440    4.014065   10.011707    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.973364    6.011963    9.871394    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001335    6.007811   12.010496    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993168    4.014299   11.995809    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997605    4.024009   14.040202    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982970    6.006996   14.033282    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987943    6.015763   16.018431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991796    4.008467   16.035007    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.914318    4.030954   18.112369    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995739    6.048417   17.992097    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.067294    4.007920   19.766629    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983545    0.036674    9.995990    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960307    2.031899   10.005545    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990062    2.014262   12.030336    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981634   -0.000393   12.002607    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.982128    0.009878   14.047493    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.974386    2.020014   14.044112    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997718    2.001720   16.025368    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986151    0.001505   15.999828    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.985890   -0.021758   18.105602    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.967699    1.966847   18.100784    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011574    3.973318   10.011519    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006317    5.984274   10.006517    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986776    6.005575   11.994863    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984540    4.011266   12.028024    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992904    4.000429   14.029555    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993176    6.002771   14.040874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996600    6.018319   15.995703    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979442    4.010384   16.030654    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042729    4.034855   17.974913    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.961681    6.049668   17.975926    ( 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 13:20:56  -118.720522  -2.63
iter:   2 13:21:55  -118.728689  -2.98  -2.60
iter:   3 13:22:55  -118.705378c -3.55  -2.59
iter:   4 13:23:55  -118.543494c -4.01  -2.59
iter:   5 13:24:54  -118.537767c -4.62  -3.17
iter:   6 13:25:55  -118.535876c -4.89  -3.31
iter:   7 13:26:55  -118.534772c -4.99  -3.44
iter:   8 13:27:55  -118.534421c -5.15  -3.62
iter:   9 13:28:55  -118.534576c -5.66  -3.76
iter:  10 13:29:56  -118.534643c -5.70  -3.86
iter:  11 13:30:56  -118.534525c -5.83  -3.55
iter:  12 13:31:56  -118.534146c -5.95  -3.93
iter:  13 13:32:55  -118.534072c -6.34  -4.16c
iter:  14 13:33:53  -118.534056c -6.55  -4.28c
iter:  15 13:34:55  -118.534020c -6.69  -4.37c
iter:  16 13:35:56  -118.534191c -6.98  -4.47c
iter:  17 13:36:55  -118.533916c -7.21  -4.33c
iter:  18 13:37:58  -118.534014c -7.32  -4.36c
iter:  19 13:39:00  -118.534040c -7.54c -4.60c

Converged after 19 iterations.

Dipole moment: (-4.471812, 0.158200, 0.164673) |e|*Ang

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

Kinetic:       -199.329889
Potential:      +19.908421
External:        +0.000000
XC:             +65.327606
Entropy (-ST):   -2.363897
Local:           -3.258230
--------------------------
Free energy:   -119.715989
Extrapolated:  -118.534040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31287    1.38441
  0   309     -0.28767    1.27217
  0   310     -0.27607    1.21765
  0   311     -0.25104    1.09579

  1   308     -0.28153    1.24351
  1   309     -0.26407    1.15981
  1   310     -0.24099    1.04580
  1   311     -0.19919    0.83826


Fermi level: -0.23183

No gap

Forces in eV/Ang:
  0 Pd    0.00091   -0.00214   -0.00589
  1 Pd   -0.00117   -0.00202    0.00467
  2 Au    0.00174    0.00224    0.00065
  3 Pd    0.00526    0.01280    0.00583
  4 Pd    0.00959   -0.00390   -0.00929
  5 Pd    0.00176   -0.00523    0.00815
  6 Pd   -0.00268   -0.01210   -0.01333
  7 Pd   -0.02399    0.00047   -0.00066
  8 Pd    0.02007   -0.01158    0.01078
  9 Pd    0.00336    0.01089    0.01770
 10 Pd   -0.00038    0.00107    0.00693
 11 Au   -0.00172    0.00116    0.02398
 12 Pd   -0.00378   -0.01191   -0.00124
 13 Pd    0.00577   -0.00706    0.00621
 14 Pd   -0.00226    0.01060   -0.00134
 15 Pd   -0.01048    0.00344   -0.00064
 16 Pd   -0.01094    0.00622   -0.00578
 17 Pd    0.00899   -0.00039   -0.02750
 18 Au    0.01746    0.00599    0.00635
 19 Pd   -0.00745   -0.02023    0.00338
 20 Pd    0.01213   -0.00065   -0.00194
 21 Pd    0.00403    0.00175    0.00717
 22 Pd    0.00217   -0.00475    0.02529
 23 Pd   -0.00911    0.00777   -0.01971
 24 Au    0.00625    0.00349   -0.01149
 25 Pd   -0.01466    0.00994   -0.02374
 26 Pd   -0.00894    0.00783   -0.02108
 27 Pd    0.00014    0.00072   -0.02117
 28 Pd   -0.00543   -0.00692   -0.01003
 29 Au   -0.05060    0.00784   -0.00446
 30 Au    0.00777    0.02665    0.01228
 31 Pd    0.00599   -0.00361    0.00396
 32 Pd    0.00146    0.00324   -0.00028
 33 Au   -0.00301   -0.01149    0.01218
 34 Pd    0.00163    0.00096   -0.01020
 35 Pd    0.00016   -0.00448    0.00794
 36 Pd    0.00672   -0.00711   -0.01410
 37 Pd    0.01213    0.00118   -0.00347
 38 Pd    0.01476    0.01665   -0.01151
 39 Pd   -0.01140   -0.00965    0.01656
 40 Pd    0.02445   -0.02466    0.00878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999995   -0.001955    9.996264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022391    2.009577   10.023804    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001958    2.019032   12.008855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993924   -0.000328   12.012266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006739   -0.009743   14.035782    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004969    2.014829   14.035941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987137    2.007225   16.016596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986780    0.002431   16.027050    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999036   -0.020588   17.974798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990612    1.973140   17.999436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971696    4.014337   10.011963    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.973309    6.012290    9.876639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000363    6.006763   12.010485    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993582    4.013123   11.996592    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997125    4.024828   14.039568    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982056    6.007658   14.032825    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987359    6.016580   16.018013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992999    4.008656   16.031338    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.918254    4.031044   18.111216    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995396    6.045913   17.994053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.065381    4.007973   19.772670    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984184    0.036155    9.996456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960770    2.031115   10.006887    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989425    2.014791   12.027556    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981967   -0.000047   12.001410    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981095    0.010673   14.045435    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.973505    2.020685   14.041972    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997425    2.002415   16.023029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985992    0.000530   15.999291    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982149   -0.020668   18.102867    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.968731    1.970799   18.099363    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011834    3.973593   10.011472    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006068    5.985200   10.005990    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987183    6.004767   11.996428    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984682    4.011232   12.026109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993326    3.999933   14.029548    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993686    6.002203   14.039403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997580    6.017720   15.996113    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980393    4.012113   16.029676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039320    4.033430   17.978828    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964306    6.046053   17.977655    ( 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 13:40:29  -118.607510  -3.73
iter:   2 13:41:32  -120.518143  -2.92  -2.73
iter:   3 13:42:34  -118.558069  -3.37  -2.08
iter:   4 13:43:35  -118.534904  -4.26  -3.08
iter:   5 13:44:38  -118.534391c -5.12  -3.74
iter:   6 13:45:39  -118.534422c -5.78  -3.67
iter:   7 13:46:40  -118.534471c -5.91  -3.90
iter:   8 13:47:42  -118.534559c -6.24  -4.06c
iter:   9 13:48:43  -118.534541c -6.58  -4.28c
iter:  10 13:49:44  -118.534347c -6.88  -4.39c
iter:  11 13:50:48  -118.534491c -6.99  -4.33c
iter:  12 13:51:51  -118.534375c -7.22  -4.44c
iter:  13 13:52:53  -118.534497c -7.54c -4.73c

Converged after 13 iterations.

Dipole moment: (-4.484994, 0.120109, 0.164931) |e|*Ang

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

Kinetic:       -199.063768
Potential:      +19.665366
External:        +0.000000
XC:             +65.316762
Entropy (-ST):   -2.364616
Local:           -3.270548
--------------------------
Free energy:   -119.716804
Extrapolated:  -118.534497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31019    1.37892
  0   309     -0.28616    1.27167
  0   310     -0.27458    1.21720
  0   311     -0.25024    1.09873

  1   308     -0.28028    1.24422
  1   309     -0.26233    1.15814
  1   310     -0.23963    1.04596
  1   311     -0.19840    0.84118


Fermi level: -0.23043

No gap

Forces in eV/Ang:
  0 Pd    0.00564   -0.00171    0.00230
  1 Pd   -0.00168    0.00054    0.00645
  2 Au    0.00293   -0.00041    0.00690
  3 Pd   -0.00148    0.00169    0.00095
  4 Pd   -0.00283    0.00076   -0.00532
  5 Pd   -0.00340    0.00112    0.01076
  6 Pd   -0.00956   -0.00592    0.00056
  7 Pd   -0.00725   -0.00050   -0.00012
  8 Pd   -0.00410   -0.00212    0.00090
  9 Pd   -0.00270    0.00106   -0.01049
 10 Pd    0.00250    0.00018    0.00657
 11 Au    0.00083    0.00043    0.01263
 12 Pd    0.00239   -0.00125   -0.00005
 13 Pd    0.00230   -0.00173    0.00737
 14 Pd   -0.00027   -0.00109    0.00517
 15 Pd   -0.00002    0.00141    0.00472
 16 Pd   -0.00595    0.00557   -0.00254
 17 Pd    0.00322   -0.00132   -0.00460
 18 Au    0.00754   -0.00045   -0.00292
 19 Pd   -0.00046   -0.00723   -0.01968
 20 Pd    0.02145   -0.00033   -0.02585
 21 Pd   -0.00168   -0.00195    0.00836
 22 Pd    0.00185    0.00012    0.02102
 23 Pd   -0.00438    0.00529    0.00144
 24 Au    0.00492   -0.00182    0.00205
 25 Pd   -0.00196    0.00082   -0.00495
 26 Pd   -0.00216   -0.00117   -0.00326
 27 Pd    0.00868   -0.00530   -0.00127
 28 Pd   -0.00922    0.00337    0.00507
 29 Au   -0.01223    0.00268   -0.00692
 30 Au   -0.00023   -0.00072    0.00504
 31 Pd    0.00183    0.00013    0.00608
 32 Pd   -0.00022   -0.00054    0.00590
 33 Au   -0.00188   -0.00546    0.00790
 34 Pd   -0.00036    0.00168    0.00277
 35 Pd   -0.00017    0.00140    0.00832
 36 Pd   -0.00219    0.00490   -0.00598
 37 Pd    0.00684    0.00818   -0.00118
 38 Pd    0.00082    0.00041    0.00046
 39 Pd    0.01417   -0.00209   -0.01951
 40 Pd   -0.00193    0.00748   -0.00189

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.614    23.613   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.746   129.746   1.4% ||
Hamiltonian:                                16.985     0.100   0.0% |
 Atomic:                                     3.112     1.841   0.0% |
  XC Correction:                             1.271     1.271   0.0% |
 Calculate atomic Hamiltonians:              9.365     9.365   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 4.330     4.330   0.0% |
LCAO initialization:                        86.351     0.428   0.0% |
 LCAO eigensolver:                           7.409     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.392     0.392   0.0% |
  Potential matrix:                          6.850     6.850   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              76.739    76.739   0.8% |
 Set positions (LCAO WFS):                   1.775     0.418   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.917     0.917   0.0% |
  ST tci:                                    0.339     0.339   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.605     0.605   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                9201.338   242.101   2.5% ||
 Davidson:                                7977.667  1644.349  17.3% |------|
  Apply H:                                 646.656   632.891   6.7% |--|
   HMM T:                                   13.765    13.765   0.1% |
  Subspace diag:                          1325.742     0.043   0.0% |
   calc_h_matrix:                          926.895   248.450   2.6% ||
    Apply H:                               678.445   662.829   7.0% |--|
     HMM T:                                 15.616    15.616   0.2% |
   diagonalize:                             22.297    22.297   0.2% |
   rotate_psi:                             376.507   376.507   4.0% |-|
  calc. matrices:                         2810.200  1526.054  16.1% |-----|
   Apply H:                               1284.146  1256.231  13.2% |----|
    HMM T:                                  27.914    27.914   0.3% |
  diagonalize:                             780.347   780.347   8.2% |--|
  rotate_psi:                              770.373   770.373   8.1% |--|
 Density:                                  596.757     0.009   0.0% |
  Atomic density matrices:                   1.851     1.851   0.0% |
  Mix:                                     233.780   233.780   2.5% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          360.969   360.961   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              352.226     2.174   0.0% |
  Atomic:                                   59.163    33.489   0.4% |
   XC Correction:                           25.674    25.674   0.3% |
  Calculate atomic Hamiltonians:           195.275   195.275   2.1% ||
  Communicate:                               0.045     0.045   0.0% |
  Poisson:                                   1.546     1.546   0.0% |
  XC 3D grid:                               94.022    94.022   1.0% |
 Orthonormalize:                            32.586     0.004   0.0% |
  calc_s_matrix:                             5.682     5.682   0.1% |
  inverse-cholesky:                          0.488     0.488   0.0% |
  projections:                              17.403    17.403   0.2% |
  rotate_psi_s:                              9.010     9.010   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.565    47.565   0.5% |
-------------------------------------------------------------------
Total:                                              9506.254 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:53:12 2023
