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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 10:33:06 2023
Arch:   x86_64
Pid:    82074
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8661686.411014

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: 183.20 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     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 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 10:35:20  -154.265903
iter:   2 10:36:09  -147.773470  -1.23  -1.20
iter:   3 10:36:57  -156.061991  -1.48  -1.25
iter:   4 10:37:48  -138.800727  -1.51  -1.22
iter:   5 10:38:35  -129.135270  -0.74  -1.31
iter:   6 10:39:25  -124.280213  -1.43  -1.60
iter:   7 10:40:09  -121.221523  -2.11  -1.77
iter:   8 10:40:55  -120.143500  -1.81  -1.84
iter:   9 10:41:43  -119.612802  -2.51  -1.96
iter:  10 10:42:32  -119.251070  -2.60  -2.00
iter:  11 10:43:19  -118.905351  -2.83  -2.10
iter:  12 10:44:08  -118.485091  -3.09  -2.22
iter:  13 10:44:54  -118.334826  -2.78  -2.39
iter:  14 10:45:43  -118.275903c -3.57  -2.58
iter:  15 10:46:30  -118.272637c -3.64  -2.73
iter:  16 10:47:21  -118.239695c -4.25  -2.76
iter:  17 10:48:09  -118.232861c -4.09  -2.93
iter:  18 10:48:57  -118.224704c -4.33  -3.09
iter:  19 10:49:45  -118.223525c -4.78  -3.25
iter:  20 10:50:34  -118.223312c -5.08  -3.35
iter:  21 10:51:23  -118.222295c -5.40  -3.44
iter:  22 10:52:07  -118.223827c -5.72  -3.49
iter:  23 10:52:55  -118.222339c -5.85  -3.52
iter:  24 10:53:41  -118.222433c -5.93  -3.68
iter:  25 10:54:26  -118.222263c -6.41  -3.74
iter:  26 10:55:15  -118.222071c -6.04  -3.80
iter:  27 10:56:04  -118.222261c -6.36  -3.92
iter:  28 10:56:50  -118.221736c -6.43  -3.99
iter:  29 10:57:39  -118.221986c -6.45  -3.90
iter:  30 10:58:25  -118.221894c -6.84  -4.11c
iter:  31 10:59:13  -118.221919c -7.13  -4.15c
iter:  32 10:59:59  -118.221996c -6.81  -4.19c
iter:  33 11:00:49  -118.221957c -7.31  -4.30c
iter:  34 11:01:36  -118.222134c -7.46c -4.37c

Converged after 34 iterations.

Dipole moment: (-4.635209, 0.021751, 0.095208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.568484
Potential:      +19.110172
External:        +0.000000
XC:             +62.439555
Entropy (-ST):   -2.319049
Local:           -3.043852
--------------------------
Free energy:   -119.381659
Extrapolated:  -118.222134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37365    1.42443
  0   307     -0.34834    1.31538
  0   308     -0.30024    1.08579
  0   309     -0.28176    0.99360

  1   306     -0.30124    1.09075
  1   307     -0.28105    0.99004
  1   308     -0.26884    0.92912
  1   309     -0.24066    0.79124


Fermi level: -0.28304

No gap

Forces in eV/Ang:
  0 Au    0.11707    0.31498   -0.50633
  1 Pd   -0.00828    0.18629    0.13138
  2 Pd    0.00274    0.02950   -0.05067
  3 Pd    0.12485    0.01108    0.08936
  4 Pd   -0.14798   -0.01918    0.19016
  5 Au   -0.00407    0.01406   -0.02332
  6 Pd   -0.29269   -0.03287    0.04191
  7 Pd    0.00352   -0.24758    0.17173
  8 Pd   -0.13530   -0.11588   -0.22329
  9 Au   -0.00407   -0.31508    0.42468
 10 Pd    0.20413   -0.19591   -0.05326
 11 Pd    0.12399   -0.18698    0.02061
 12 Au    0.39657   -0.04458    0.25860
 13 Pd    0.13116   -0.01079   -0.21586
 14 Pd    0.00969    0.01325    0.28676
 15 Pd    0.12628    0.00639    0.16513
 16 Pd   -0.03478    0.02755    0.06288
 17 Pd   -0.00064    0.27429   -0.03741
 18 Pd   -0.24089    0.11992   -0.04160
 19 Pd    0.00272    0.14728   -0.04399
 20 Au    0.00016    0.12909   -0.47285
 21 Au   -0.12058    0.12059   -0.33300
 22 Pd    0.01584    0.04270    0.01085
 23 Pd   -0.00435    0.03865   -0.03790
 24 Pd   -0.12735    0.28068    0.31179
 25 Pd    0.15802   -0.15823    0.04113
 26 Pd    0.00366   -0.12146    0.15514
 27 Pd    0.29274   -0.03076    0.01916
 28 Pd   -0.00072    0.00679    0.06661
 29 Pd    0.13819   -0.12340   -0.21654
 30 Pd    0.00402   -0.04222   -0.24462
 31 Pd   -0.21739   -0.06631    0.07981
 32 Au   -0.18403   -0.06963   -0.68925
 33 Pd   -0.28161   -0.03744    0.20599
 34 Au   -0.17355   -0.39844    0.07626
 35 Pd   -0.00828    0.13975    0.15510
 36 Pd   -0.13144    0.13955    0.35344
 37 Pd    0.03248    0.02809    0.03748
 38 Pd    0.00190   -0.00382    0.21042
 39 Pd    0.24249    0.12346   -0.03600
 40 Pd   -0.00371    0.03149   -0.27252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999916    0.031498    9.949367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992828    2.024076   10.013138    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988483    2.008397   12.000380    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006141    0.001108   12.014383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973412   -0.001918   14.029911    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993250    2.006853   14.008563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.958940    2.002160   16.020533    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994009   -0.024758   16.033515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974679   -0.011588   17.999461    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993250    1.973939   18.064257    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008623    3.991303    9.994674    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006055    5.997644   10.002061    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.027867    6.011884   12.031308    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006772    4.009816   11.983861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989178    4.012220   14.039571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006284    6.016982   14.027408    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984731    6.019098   16.022630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993593    4.038324   16.012601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964120    4.022887   18.017629    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993929    6.031071   18.017391    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993672    4.023804   19.979952    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.987046    0.012059    9.966700    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984345    2.009717   10.001085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998669    2.009312   12.001658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970027    0.028068   12.036626    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014905   -0.015823   14.015008    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983128    1.993301   14.026409    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.028377    2.002371   16.018258    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982690    0.000679   16.023003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012923   -0.012340   18.000136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983164    2.001225   17.997328    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977365    4.004264   10.007981    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964359    6.009379    9.931075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.970943    6.012598   12.026047    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.965407    3.971051   12.013073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998276    4.024870   14.026405    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969618    6.030298   14.046239    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002352    6.019151   16.020090    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982952    4.010513   16.037384    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023353    4.023241   18.018190    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982391    6.019491   17.994537    ( 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 11:02:52  -133.962344  -1.43
iter:   2 11:03:44  -207.132106  -0.81  -1.63
iter:   3 11:04:34  -126.433220  -1.50  -1.25
iter:   4 11:05:25  -119.044050  -1.93  -1.86
iter:   5 11:06:13  -118.698940  -2.80  -2.35
iter:   6 11:07:05  -118.710328  -3.13  -2.44
iter:   7 11:07:55  -118.566623c -3.47  -2.41
iter:   8 11:08:46  -118.470046c -3.38  -2.55
iter:   9 11:09:35  -118.444152c -4.08  -2.81
iter:  10 11:10:27  -118.440160c -4.12  -2.96
iter:  11 11:11:16  -118.434371c -4.53  -3.08
iter:  12 11:12:07  -118.434000c -4.73  -3.23
iter:  13 11:12:55  -118.433484c -4.96  -3.36
iter:  14 11:13:42  -118.432973c -5.23  -3.34
iter:  15 11:14:29  -118.432036c -5.54  -3.61
iter:  16 11:15:16  -118.433275c -5.38  -3.60
iter:  17 11:16:01  -118.432106c -5.78  -3.76
iter:  18 11:16:46  -118.432277c -6.14  -3.99
iter:  19 11:17:33  -118.432085c -6.39  -4.09c
iter:  20 11:18:19  -118.432344c -6.44  -4.19c
iter:  21 11:19:05  -118.432069c -6.83  -4.21c
iter:  22 11:19:51  -118.432248c -7.11  -4.35c
iter:  23 11:20:36  -118.432102c -7.24  -4.35c
iter:  24 11:21:22  -118.432268c -7.20  -4.43c
iter:  25 11:22:12  -118.432184c -7.36  -4.49c
iter:  26 11:23:32  -118.432209c -7.65c -4.73c

Converged after 26 iterations.

Dipole moment: (-5.068018, -0.238705, 0.104202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.848046
Potential:      +24.583264
External:        +0.000000
XC:             +63.051441
Entropy (-ST):   -2.317356
Local:           -3.060190
--------------------------
Free energy:   -119.590887
Extrapolated:  -118.432209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38009    1.42615
  0   307     -0.35894    1.33586
  0   308     -0.30887    1.09874
  0   309     -0.28516    0.98053

  1   306     -0.30544    1.08171
  1   307     -0.28622    0.98580
  1   308     -0.26065    0.85892
  1   309     -0.24708    0.79313


Fermi level: -0.28906

No gap

Forces in eV/Ang:
  0 Au    0.00180   -0.00236   -0.15645
  1 Pd    0.01825    0.05957    0.04015
  2 Pd    0.04012   -0.04043    0.04681
  3 Pd    0.00949    0.04144   -0.01254
  4 Pd    0.01802    0.00195    0.08683
  5 Au    0.02228   -0.02284    0.13970
  6 Pd    0.08467    0.00918    0.07567
  7 Pd    0.01391    0.05372    0.03540
  8 Pd   -0.09583   -0.06436   -0.08687
  9 Au    0.00323   -0.15457    0.08103
 10 Pd    0.00678   -0.00118    0.02080
 11 Pd    0.02898   -0.01796   -0.03565
 12 Au   -0.19737    0.02761   -0.10556
 13 Pd    0.02542   -0.06000    0.06470
 14 Pd   -0.04866    0.00860    0.08827
 15 Pd    0.03298    0.03595    0.12994
 16 Pd   -0.00963   -0.00642    0.00283
 17 Pd    0.01259   -0.07212    0.16198
 18 Pd   -0.07853    0.02788   -0.03544
 19 Pd    0.00642    0.08994    0.00036
 20 Au    0.00096    0.12632   -0.32448
 21 Au   -0.02561    0.02519   -0.15701
 22 Pd   -0.01040   -0.02073   -0.05957
 23 Pd   -0.06804   -0.07387    0.03707
 24 Pd    0.03286   -0.11398   -0.11828
 25 Pd   -0.03118    0.01410    0.08910
 26 Pd   -0.01103    0.02132    0.10444
 27 Pd   -0.08486    0.00974    0.02754
 28 Pd   -0.01406   -0.01849    0.01526
 29 Pd    0.09693   -0.06765   -0.08494
 30 Pd   -0.00205   -0.04760   -0.03986
 31 Pd   -0.05215   -0.00623   -0.00760
 32 Au    0.01624   -0.01172   -0.08013
 33 Pd    0.10323    0.02316   -0.03335
 34 Au    0.06070    0.20592    0.01168
 35 Pd    0.01254   -0.00367    0.11715
 36 Pd    0.02334   -0.06300    0.00219
 37 Pd    0.00817   -0.00825    0.05051
 38 Pd   -0.01227    0.02097    0.02250
 39 Pd    0.07794    0.02924   -0.03500
 40 Pd   -0.00700    0.04351   -0.09267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002222    0.036916    9.923159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994673    2.033937   10.019890    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992914    2.004514   12.004579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009427    0.005834   12.014623    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972714   -0.002051   14.042819    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995609    2.004612   14.023399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.962914    2.002570   16.029552    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995591   -0.023353   16.040474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961777   -0.020705   17.985951    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993530    1.951382   18.080757    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013040    3.987645    9.995986    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011454    5.992314    9.998539    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.013457    6.014097   12.024439    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011911    4.003069   11.987038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984039    4.013398   14.054377    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012161    6.021022   14.044573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983053    6.018892   16.024072    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994956    4.035389   16.029617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951204    4.028092   18.013010    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994679    6.043546   18.016637    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993780    4.039925   19.935997    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.982077    0.016982    9.943555    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983495    2.008223    9.994774    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991160    2.001941   12.005023    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971321    0.020678   12.029327    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014347   -0.017134   14.025480    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981990    1.993441   14.040610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.024384    2.002880   16.021610    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981141   -0.001217   16.025870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.025998   -0.021951   17.986959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983012    1.995267   17.988568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967754    4.002389   10.008589    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962817    6.006845    9.909907    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977143    6.014452   12.026116    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968909    3.986361   12.015723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999496    4.026987   14.041993    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969799    6.025932   14.052846    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003829    6.018756   16.026281    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981647    4.012734   16.043632    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036233    4.028658   18.013719    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981560    6.024810   17.979507    ( 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 11:25:07  -125.132194  -2.07
iter:   2 11:26:22  -168.468416  -1.16  -1.82
iter:   3 11:27:39  -123.089273  -1.84  -1.39
iter:   4 11:28:55  -118.744700  -2.29  -1.99
iter:   5 11:29:47  -118.537460  -3.10  -2.58
iter:   6 11:30:49  -118.520663c -3.77  -2.80
iter:   7 11:31:40  -118.503138c -4.12  -2.86
iter:   8 11:32:25  -118.513537c -4.22  -3.05
iter:   9 11:33:11  -118.492488c -4.47  -2.93
iter:  10 11:33:57  -118.489213c -4.91  -3.25
iter:  11 11:34:43  -118.486858c -5.14  -3.42
iter:  12 11:35:29  -118.487786c -5.41  -3.64
iter:  13 11:36:12  -118.486812c -5.79  -3.72
iter:  14 11:36:56  -118.486366c -6.00  -3.78
iter:  15 11:37:38  -118.486980c -5.81  -3.62
iter:  16 11:38:21  -118.486392c -6.20  -3.97
iter:  17 11:39:03  -118.486568c -6.40  -4.14c
iter:  18 11:39:44  -118.486403c -6.72  -4.20c
iter:  19 11:40:27  -118.486462c -6.86  -4.38c
iter:  20 11:41:09  -118.486433c -7.31  -4.48c
iter:  21 11:41:53  -118.486286c -7.26  -4.57c
iter:  22 11:42:49  -118.486361c -7.74c -4.53c

Converged after 22 iterations.

Dipole moment: (-5.001936, 0.358264, 0.105505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.515865
Potential:      +25.067678
External:        +0.000000
XC:             +63.166844
Entropy (-ST):   -2.312238
Local:           -3.048898
--------------------------
Free energy:   -119.642480
Extrapolated:  -118.486361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38249    1.42194
  0   307     -0.36628    1.35313
  0   308     -0.31367    1.10557
  0   309     -0.28675    0.97135

  1   306     -0.30859    1.08040
  1   307     -0.28595    0.96735
  1   308     -0.25674    0.82318
  1   309     -0.24785    0.78049


Fermi level: -0.29248

No gap

Forces in eV/Ang:
  0 Au    0.02211   -0.01896   -0.05750
  1 Pd   -0.00118    0.00450   -0.00463
  2 Pd   -0.03271   -0.03325    0.05381
  3 Pd   -0.04069   -0.04987   -0.02304
  4 Pd    0.01664   -0.01326   -0.00298
  5 Au   -0.01286    0.01512    0.07094
  6 Pd    0.07993    0.01502    0.06049
  7 Pd    0.00257    0.04683    0.02302
  8 Pd   -0.05206   -0.03321   -0.00779
  9 Au    0.00756   -0.10572    0.04072
 10 Pd   -0.01409    0.00711    0.02933
 11 Pd   -0.00629    0.01370    0.02744
 12 Au   -0.00556    0.05695   -0.05281
 13 Pd   -0.03032    0.04780    0.14384
 14 Pd    0.02463    0.00751    0.00605
 15 Pd   -0.04280   -0.00790   -0.01905
 16 Pd    0.02956   -0.01883   -0.02279
 17 Pd   -0.00440   -0.07081    0.14289
 18 Pd   -0.04821   -0.00052   -0.02738
 19 Pd   -0.00310    0.10499   -0.02988
 20 Au    0.00025    0.08820   -0.17254
 21 Au   -0.01156    0.00257   -0.07674
 22 Pd   -0.01513    0.01582    0.02895
 23 Pd    0.06814   -0.02286    0.04637
 24 Pd    0.01302   -0.03766   -0.09294
 25 Pd    0.00594    0.01167    0.02311
 26 Pd   -0.00869    0.01810   -0.02277
 27 Pd   -0.07433    0.01197    0.05895
 28 Pd   -0.00673    0.00835   -0.07457
 29 Pd    0.05258   -0.02141    0.00064
 30 Pd   -0.00819   -0.02838    0.01360
 31 Pd    0.02045   -0.00576    0.00933
 32 Au    0.00016    0.00125   -0.04975
 33 Pd    0.03782    0.04228   -0.03758
 34 Au   -0.00425    0.01138   -0.01178
 35 Pd   -0.00053   -0.02188    0.02479
 36 Pd    0.01600   -0.00755   -0.01352
 37 Pd   -0.01521   -0.01726    0.00219
 38 Pd   -0.00500   -0.01599   -0.01951
 39 Pd    0.04746   -0.01281   -0.02094
 40 Pd    0.00272    0.01379    0.01359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.007813    0.039507    9.897640    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995228    2.040854   10.023473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989862    1.997949   12.014249    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005840    0.000346   12.012056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973510   -0.004345   14.049972    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994634    2.006087   14.040709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974124    2.004745   16.043308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996725   -0.017946   16.048815    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.946673   -0.031025   17.976541    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.994781    1.921934   18.098566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.014845    3.985182   10.000569    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014107    5.990214   10.001412    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010113    6.023428   12.015791    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010811    4.007341   12.008515    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985651    4.015211   14.064721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009414    6.021661   14.050891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986525    6.016168   16.021817    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994877    4.025866   16.058858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.935646    4.031510   18.006321    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994561    6.066745   18.011257    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993867    4.061972   19.885171    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.976894    0.020757    9.918140    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980939    2.010421    9.996544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998295    1.995520   12.013301    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972648    0.014354   12.014820    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016575   -0.017478   14.034105    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980179    1.995096   14.044938    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014030    2.004649   16.032385    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979408   -0.000705   16.016293    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.041286   -0.030743   17.979065    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981720    1.987823   17.984359    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.964492    4.000013   10.011088    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.960338    6.005223    9.886018    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982953    6.021430   12.022382    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968095    3.990985   12.015835    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999873    4.025931   14.054277    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.971050    6.024205   14.057186    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002459    6.016195   16.029740    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980313    4.011216   16.045476    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051674    4.030307   18.008146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981574    6.029612   17.972234    ( 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 11:44:20  -123.805134  -2.13
iter:   2 11:45:16  -161.762192  -1.25  -1.87
iter:   3 11:46:11  -122.357910  -1.91  -1.43
iter:   4 11:47:02  -118.729259  -2.38  -2.02
iter:   5 11:48:08  -118.553306  -3.16  -2.63
iter:   6 11:49:12  -118.546618c -3.92  -2.89
iter:   7 11:50:17  -118.533093c -4.33  -2.92
iter:   8 11:51:05  -118.542418c -4.28  -3.09
iter:   9 11:51:53  -118.522648c -4.54  -3.00
iter:  10 11:52:39  -118.521892c -5.23  -3.41
iter:  11 11:53:26  -118.520294c -5.34  -3.50
iter:  12 11:54:13  -118.522235c -5.58  -3.55
iter:  13 11:55:00  -118.520136c -5.43  -3.60
iter:  14 11:55:47  -118.521034c -5.80  -3.67
iter:  15 11:56:34  -118.520019c -6.19  -3.89
iter:  16 11:57:20  -118.520100c -6.04  -3.77
iter:  17 11:58:08  -118.520368c -6.28  -4.09c
iter:  18 11:58:55  -118.519945c -6.75  -4.11c
iter:  19 11:59:45  -118.520251c -6.69  -4.22c
iter:  20 12:00:34  -118.520001c -6.96  -4.36c
iter:  21 12:01:22  -118.520005c -7.53c -4.60c

Converged after 21 iterations.

Dipole moment: (-4.852962, 1.330932, 0.104191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.004392
Potential:      +25.427768
External:        +0.000000
XC:             +63.249115
Entropy (-ST):   -2.304094
Local:           -3.040449
--------------------------
Free energy:   -119.672052
Extrapolated:  -118.520005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38778    1.42453
  0   307     -0.37228    1.35894
  0   308     -0.31808    1.10434
  0   309     -0.29019    0.96526

  1   306     -0.31327    1.08046
  1   307     -0.28618    0.94524
  1   308     -0.25783    0.80593
  1   309     -0.25047    0.77080


Fermi level: -0.29714

No gap

Forces in eV/Ang:
  0 Au    0.00764   -0.00192    0.00364
  1 Pd   -0.00112   -0.00266    0.04263
  2 Pd   -0.00745   -0.01656    0.01401
  3 Pd    0.00766    0.02433   -0.00338
  4 Pd    0.00681    0.00861   -0.03417
  5 Au   -0.00015   -0.01281   -0.04405
  6 Pd   -0.00621   -0.00784    0.01047
  7 Pd    0.00073    0.00142   -0.03710
  8 Pd   -0.03382   -0.00525    0.03717
  9 Au    0.00375   -0.03793    0.05243
 10 Pd   -0.00924    0.01285    0.04891
 11 Pd   -0.00776   -0.00484    0.02186
 12 Au   -0.02066    0.00488   -0.01854
 13 Pd   -0.01340    0.01482    0.06307
 14 Pd    0.01153    0.00323   -0.03611
 15 Pd   -0.00906   -0.01853   -0.01723
 16 Pd    0.01979   -0.01034   -0.01677
 17 Pd    0.00126   -0.00815    0.06705
 18 Pd   -0.02628   -0.00593   -0.00250
 19 Pd   -0.00398    0.08074   -0.04182
 20 Au   -0.00159    0.03886   -0.02566
 21 Au   -0.00840    0.00795   -0.00018
 22 Pd    0.00102    0.00771    0.02802
 23 Pd   -0.00784   -0.01571    0.01985
 24 Pd    0.00262   -0.02015   -0.04811
 25 Pd   -0.01709    0.00729   -0.03291
 26 Pd    0.01734    0.00223   -0.01986
 27 Pd   -0.00251   -0.00625    0.03263
 28 Pd    0.01214    0.02739   -0.06274
 29 Pd    0.03232    0.00448    0.05119
 30 Pd   -0.00213   -0.02260    0.03125
 31 Pd    0.01368   -0.00200    0.03856
 32 Au    0.00436    0.00115    0.00160
 33 Pd    0.02019    0.02176   -0.01604
 34 Au    0.00966    0.01413    0.00332
 35 Pd   -0.01299   -0.00143   -0.01901
 36 Pd    0.01090   -0.00533   -0.05593
 37 Pd   -0.02746   -0.01459   -0.03763
 38 Pd    0.00876   -0.03186   -0.05316
 39 Pd    0.02363   -0.01670    0.00329
 40 Pd    0.00952   -0.00922    0.04131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.010621    0.041064    9.888044    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995420    2.043652   10.030959    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988698    1.993802   12.018798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006606    0.002828   12.011187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974254   -0.003807   14.049063    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994660    2.004510   14.040772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975940    2.004224   16.049101    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997287   -0.016736   16.047055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.936867   -0.035458   17.977179    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.995597    1.906715   18.112389    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.014943    3.985506   10.008143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014580    5.988116   10.004575    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005558    6.026471   12.010926    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009634    4.009469   12.021897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986946    4.016229   14.064708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008497    6.019877   14.052475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989686    6.014187   16.019363    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995187    4.022659   16.076575    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.926538    4.032375   18.003780    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994105    6.084600   18.004324    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993692    4.074464   19.863651    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.973757    0.023495    9.908733    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980392    2.011847    9.999903    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998047    1.991116   12.018209    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973243    0.009804   12.004724    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015065   -0.017033   14.033158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981896    1.995589   14.045332    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011271    2.004256   16.039660    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980404    0.002796   16.006245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.050964   -0.033609   17.981956    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981123    1.982301   17.985989    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.963984    3.998848   10.016954    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.959820    6.004564    9.876830    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987241    6.026100   12.019754    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969292    3.995091   12.016748    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998390    4.025989   14.056835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.972573    6.022811   14.052276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998762    6.013673   16.026428    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980993    4.006934   16.040047    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060405    4.029369   18.006658    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982721    6.030234   17.973656    ( 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 12:02:35  -118.583631  -2.86
iter:   2 12:03:23  -119.306789  -3.25  -2.88
iter:   3 12:04:23  -118.545901  -3.54  -2.24
iter:   4 12:05:39  -118.535512  -4.58  -3.12
iter:   5 12:06:45  -118.534494c -4.87  -3.33
iter:   6 12:07:49  -118.531194c -5.15  -3.39
iter:   7 12:08:40  -118.530917c -5.39  -3.59
iter:   8 12:09:27  -118.530051c -5.58  -3.71
iter:   9 12:10:14  -118.531262c -5.59  -3.77
iter:  10 12:11:01  -118.529998c -6.08  -3.91
iter:  11 12:11:50  -118.530194c -6.41  -3.97
iter:  12 12:12:39  -118.530261c -6.48  -4.12c
iter:  13 12:13:27  -118.530394c -6.54  -4.26c
iter:  14 12:14:16  -118.530379c -6.99  -4.48c
iter:  15 12:15:04  -118.530256c -7.10  -4.56c
iter:  16 12:15:52  -118.530410c -7.50c -4.63c

Converged after 16 iterations.

Dipole moment: (-4.688880, 1.297276, 0.100665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.736217
Potential:      +26.082570
External:        +0.000000
XC:             +63.309003
Entropy (-ST):   -2.299172
Local:           -3.036180
--------------------------
Free energy:   -119.679996
Extrapolated:  -118.530410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.39137    1.42478
  0   307     -0.37545    1.35739
  0   308     -0.32080    1.10030
  0   309     -0.29321    0.96274

  1   306     -0.31789    1.08587
  1   307     -0.28829    0.93817
  1   308     -0.26209    0.80943
  1   309     -0.25405    0.77103


Fermi level: -0.30067

No gap

Forces in eV/Ang:
  0 Au    0.00476   -0.00003    0.01793
  1 Pd   -0.00536    0.00336    0.03142
  2 Pd   -0.01319   -0.00257   -0.00740
  3 Pd   -0.00284   -0.01285   -0.00545
  4 Pd    0.00493   -0.00385   -0.03410
  5 Au   -0.00432    0.01136    0.00076
  6 Pd    0.00832   -0.00949   -0.00541
  7 Pd   -0.00237    0.02288   -0.02302
  8 Pd   -0.00804    0.01144    0.03372
  9 Au   -0.00474   -0.02040    0.03211
 10 Pd   -0.00041    0.00498    0.02714
 11 Pd   -0.00524   -0.00361    0.01889
 12 Au    0.02007    0.01645    0.00114
 13 Pd   -0.00312    0.01654    0.00718
 14 Pd    0.02293   -0.01175   -0.01468
 15 Pd   -0.00942   -0.00840   -0.02775
 16 Pd   -0.01745    0.00508   -0.00894
 17 Pd   -0.00565   -0.02239    0.00475
 18 Pd   -0.00838   -0.01054    0.01196
 19 Pd   -0.00026    0.03364   -0.00489
 20 Au   -0.00322    0.02443    0.01753
 21 Au   -0.00166    0.00205    0.01366
 22 Pd    0.00251    0.00499    0.02003
 23 Pd    0.01613    0.01114    0.00191
 24 Pd   -0.00596    0.00837   -0.01158
 25 Pd    0.00379   -0.00118   -0.02618
 26 Pd    0.00086   -0.00524   -0.03273
 27 Pd   -0.00119   -0.01405    0.00199
 28 Pd   -0.00279   -0.01795   -0.01274
 29 Pd    0.01369    0.00491    0.03459
 30 Pd    0.00295   -0.00858    0.03512
 31 Pd    0.00733   -0.00002    0.03597
 32 Au   -0.00150    0.00602   -0.00021
 33 Pd   -0.00883    0.00813   -0.00735
 34 Au   -0.01239   -0.02253    0.00859
 35 Pd   -0.01114   -0.01170   -0.01837
 36 Pd   -0.00231    0.01370   -0.01465
 37 Pd    0.02410    0.00908   -0.01363
 38 Pd    0.00332   -0.00219   -0.02609
 39 Pd    0.01316   -0.00795    0.01201
 40 Pd   -0.00181   -0.01561    0.00759

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.459    19.459   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.036    86.036   1.4% ||
Hamiltonian:                                12.209     0.062   0.0% |
 Atomic:                                     3.140     2.200   0.0% |
  XC Correction:                             0.940     0.940   0.0% |
 Calculate atomic Hamiltonians:              5.845     5.845   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.108     3.108   0.1% |
LCAO initialization:                        75.397     0.381   0.0% |
 LCAO eigensolver:                           5.954     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          5.574     5.574   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              67.693    67.693   1.1% |
 Set positions (LCAO WFS):                   1.369     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.803     0.803   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.578     0.578   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                                5952.516   520.541   8.4% |--|
 Davidson:                                4704.121   927.430  15.0% |-----|
  Apply H:                                 468.502   457.151   7.4% |--|
   HMM T:                                   11.351    11.351   0.2% |
  Subspace diag:                           832.125     0.037   0.0% |
   calc_h_matrix:                          608.953   129.347   2.1% ||
    Apply H:                               479.606   467.493   7.6% |--|
     HMM T:                                 12.113    12.113   0.2% |
   diagonalize:                             17.153    17.153   0.3% |
   rotate_psi:                             205.982   205.982   3.3% ||
  calc. matrices:                         1706.320   763.728  12.4% |----|
   Apply H:                                942.592   919.835  14.9% |-----|
    HMM T:                                  22.757    22.757   0.4% |
  diagonalize:                             416.723   416.723   6.7% |--|
  rotate_psi:                              353.021   353.021   5.7% |-|
 Density:                                  443.824     0.007   0.0% |
  Atomic density matrices:                   1.804     1.804   0.0% |
  Mix:                                     161.778   161.778   2.6% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          280.141   280.135   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              267.134     1.636   0.0% |
  Atomic:                                   72.287    53.183   0.9% |
   XC Correction:                           19.104    19.104   0.3% |
  Calculate atomic Hamiltonians:           129.411   129.411   2.1% ||
  Communicate:                               0.099     0.099   0.0% |
  Poisson:                                   1.040     1.040   0.0% |
  XC 3D grid:                               62.660    62.660   1.0% |
 Orthonormalize:                            16.895     0.002   0.0% |
  calc_s_matrix:                             2.549     2.549   0.0% |
  inverse-cholesky:                          0.215     0.215   0.0% |
  projections:                               9.397     9.397   0.2% |
  rotate_psi_s:                              4.732     4.732   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.704    34.704   0.6% |
-------------------------------------------------------------------
Total:                                              6180.966 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:16:07 2023
