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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 08:58:38 2023
Arch:   x86_64
Pid:    32095
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.53 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:01:02  -148.923078
iter:   2 09:01:55  -139.294724  -1.30  -1.20
iter:   3 09:02:47  -147.948991  -1.40  -1.27
iter:   4 09:03:39  -140.358793  -1.19  -1.25
iter:   5 09:04:32  -131.506335  -0.58  -1.32
iter:   6 09:05:24  -121.081504  -1.72  -1.70
iter:   7 09:06:17  -116.889338  -1.85  -1.79
iter:   8 09:07:09  -116.116716  -2.32  -1.84
iter:   9 09:08:01  -116.505936  -2.12  -1.95
iter:  10 09:08:54  -115.399972  -2.61  -2.04
iter:  11 09:09:46  -115.179496  -2.93  -2.16
iter:  12 09:10:39  -115.056528  -3.01  -2.24
iter:  13 09:11:30  -114.992531c -3.17  -2.31
iter:  14 09:12:23  -114.970278c -3.39  -2.34
iter:  15 09:13:14  -114.992847c -3.16  -2.41
iter:  16 09:14:07  -114.978752c -3.62  -2.51
iter:  17 09:14:59  -114.905098c -3.91  -2.52
iter:  18 09:15:51  -114.894835c -4.16  -2.79
iter:  19 09:16:44  -114.892317c -4.13  -2.89
iter:  20 09:17:36  -114.889386c -4.41  -3.15
iter:  21 09:18:30  -114.887572c -4.96  -3.37
iter:  22 09:19:22  -114.887090c -5.58  -3.63
iter:  23 09:20:18  -114.887033c -6.00  -3.73
iter:  24 09:21:13  -114.886738c -6.10  -3.75
iter:  25 09:22:08  -114.886846c -6.02  -3.88
iter:  26 09:23:04  -114.887004c -6.57  -3.97
iter:  27 09:23:57  -114.887044c -6.81  -4.01c
iter:  28 09:24:53  -114.887213c -6.42  -4.05c
iter:  29 09:25:45  -114.887234c -6.91  -4.11c
iter:  30 09:26:41  -114.887176c -7.06  -4.16c
iter:  31 09:27:34  -114.887109c -7.11  -4.37c
iter:  32 09:28:27  -114.887083c -7.13  -4.60c
iter:  33 09:29:23  -114.887122c -7.66c -4.77c

Converged after 33 iterations.

Dipole moment: (-5.869252, 0.064406, 0.025194) |e|*Ang

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

Kinetic:       -181.917557
Potential:      +13.778922
External:        +0.000000
XC:             +57.288934
Entropy (-ST):   -2.199554
Local:           -2.937643
--------------------------
Free energy:   -115.986899
Extrapolated:  -114.887122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49370    1.40401
  0   299     -0.46109    1.25930
  0   300     -0.42024    1.06105
  0   301     -0.39375    0.92880

  1   298     -0.45258    1.21920
  1   299     -0.42889    1.10396
  1   300     -0.35758    0.75305
  1   301     -0.33896    0.66780


Fermi level: -0.40802

No gap

Forces in eV/Ang:
  0 Pd   -0.11501   -0.00154   -0.03207
  1 Pd   -0.00366    0.14191    0.13026
  2 Pd    0.03904    0.12544   -0.19385
  3 Au    0.15852    0.20905   -0.10296
  4 Au    0.18281    0.17791    0.01212
  5 Pd    0.24928    0.13565    0.14250
  6 Pd    0.11035   -0.02947    0.22122
  7 Pd    0.11949   -0.00931    0.23464
  8 Pd    0.13251    0.00020   -0.06873
  9 Pd    0.09523   -0.09209   -0.20302
 10 Pd    0.01495    0.00328    0.08657
 11 Au   -0.00688   -0.18255   -0.46978
 12 Pd   -0.16968   -0.11876   -0.33046
 13 Pd    0.11792   -0.15593   -0.04844
 14 Au    0.17998   -0.18109   -0.00543
 15 Pd    0.28804   -0.14164    0.12719
 16 Pd    0.23536    0.02923    0.36143
 17 Pd    0.26456    0.00679    0.07960
 18 Au   -0.00925    0.00544    0.33982
 19 Pd    0.09362    0.08633   -0.18480
 20 Pd    0.10637   -0.00283    0.02457
 21 Au    0.00804   -0.00116   -0.29513
 22 Pd   -0.01874    0.11496    0.07821
 23 Pd   -0.10858   -0.03115   -0.22971
 24 Pd   -0.14279    0.12432    0.05837
 25 Pd   -0.28118    0.13871   -0.16090
 26 Pd   -0.11497    0.11132    0.06640
 27 Au   -0.16536    0.15500    0.47931
 28 Pd   -0.11854    0.00081   -0.11960
 29 Pd   -0.08355    0.03146   -0.06033
 30 Pd   -0.01735    0.00438    0.13138
 31 Pd    0.00847    0.00061    0.22899
 32 Pd    0.16012   -0.11269   -0.06140
 33 Pd   -0.10990    0.02590   -0.19202
 34 Pd   -0.13342   -0.12634    0.01119
 35 Au   -0.35328   -0.17580   -0.18966
 36 Pd   -0.24817   -0.11141    0.20285
 37 Pd   -0.27310   -0.11696    0.20419
 38 Pd    0.00596    0.00173   -0.24354
 39 Pd   -0.08577   -0.03983   -0.01646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976709   -0.000154    9.996793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993290    2.019638   10.013026    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992114    2.017991   11.986062    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009509    0.020905   11.995151    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006490    0.017791   14.012107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.018585    2.019013   14.025144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999244    2.002500   16.038464    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005606   -0.000931   16.039806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001460    0.000020   18.014917    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003180    1.996238   18.001487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989705    4.011223   10.008657    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992968    5.998087    9.953022    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971241    6.004467   11.972401    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005449    3.995302   12.000604    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006207    3.992786   14.010352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022461    6.002178   14.023613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.011745    6.019266   16.052485    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020112    4.011574   16.024302    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987285    4.011438   18.055772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003019    6.024975   18.003310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.009741   -0.000283   10.002457    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983566    2.005331    9.970487    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997230    2.016943   12.013268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971904   -0.003115   11.982477    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984825    0.012432   14.016732    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954644    2.019318   13.994804    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987607    2.016579   16.022983    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.966225    0.015500   16.064274    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987250    0.000081   18.009829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974407    2.008593   18.015756    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997369    4.011333   10.013138    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983609    6.016403   10.022899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.015116    6.005073   11.999307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971771    4.013485   11.986245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985762    3.998261   14.012014    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.947434    5.998762   13.991929    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.974287    6.005201   16.036627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.955452    3.999199   16.036761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999700    4.011068   17.997436    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974184    6.012359   18.020143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:30:45  -121.185693  -1.49
iter:   2 09:31:41  -152.689025  -1.27  -1.83
iter:   3 09:32:35  -117.922227  -1.79  -1.45
iter:   4 09:33:32  -115.426431  -2.28  -2.05
iter:   5 09:34:27  -115.204194  -3.13  -2.42
iter:   6 09:35:24  -115.324383c -3.01  -2.56
iter:   7 09:36:18  -115.107156c -3.65  -2.39
iter:   8 09:37:16  -115.044767c -3.61  -2.68
iter:   9 09:38:11  -115.036952c -3.95  -2.93
iter:  10 09:39:08  -115.036577c -4.70  -3.07
iter:  11 09:40:02  -115.032968c -4.84  -3.09
iter:  12 09:40:58  -115.032574c -4.55  -3.21
iter:  13 09:41:53  -115.033938c -5.06  -3.43
iter:  14 09:42:50  -115.033102c -5.43  -3.43
iter:  15 09:43:47  -115.032572c -5.33  -3.61
iter:  16 09:44:42  -115.032773c -5.47  -3.79
iter:  17 09:45:34  -115.032085c -5.65  -3.69
iter:  18 09:46:29  -115.031866c -6.30  -3.86
iter:  19 09:47:22  -115.031802c -6.27  -4.00
iter:  20 09:48:15  -115.031671c -6.37  -4.06c
iter:  21 09:49:10  -115.031697c -6.85  -4.26c
iter:  22 09:50:03  -115.031729c -7.18  -4.34c
iter:  23 09:50:58  -115.031792c -7.05  -4.39c
iter:  24 09:51:53  -115.031875c -6.74  -4.29c
iter:  25 09:52:48  -115.031875c -7.44c -4.67c

Converged after 25 iterations.

Dipole moment: (-7.845459, -2.763744, 0.027044) |e|*Ang

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

Kinetic:       -185.854914
Potential:      +17.231911
External:        +0.000000
XC:             +57.655344
Entropy (-ST):   -2.217175
Local:           -2.955630
--------------------------
Free energy:   -116.140463
Extrapolated:  -115.031875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48685    1.36106
  0   299     -0.45914    1.23505
  0   300     -0.42225    1.05505
  0   301     -0.40090    0.94837

  1   298     -0.45754    1.22749
  1   299     -0.43111    1.09906
  1   300     -0.36914    0.79257
  1   301     -0.34610    0.68537


Fermi level: -0.41123

No gap

Forces in eV/Ang:
  0 Pd   -0.00557   -0.00699   -0.02938
  1 Pd    0.02499    0.08403   -0.00505
  2 Pd   -0.06102    0.00613   -0.06130
  3 Au    0.00251   -0.13437   -0.09680
  4 Au   -0.08353   -0.05973    0.03377
  5 Pd    0.04967    0.00503    0.09522
  6 Pd    0.00167    0.05573    0.06672
  7 Pd    0.03125    0.01386   -0.00642
  8 Pd    0.08957    0.01012    0.05045
  9 Pd    0.05461   -0.00753   -0.02923
 10 Pd    0.00595   -0.01989   -0.02427
 11 Au    0.01955   -0.02945   -0.20942
 12 Pd    0.08794    0.02128   -0.00128
 13 Pd    0.02809    0.07176   -0.03478
 14 Au   -0.03739    0.04849    0.09929
 15 Pd    0.02281    0.00638   -0.06879
 16 Pd   -0.06321   -0.02986   -0.02635
 17 Pd   -0.05524   -0.01597    0.09817
 18 Au    0.01956   -0.01442    0.20270
 19 Pd    0.05488    0.00729    0.03551
 20 Pd    0.01696   -0.00840   -0.02671
 21 Au   -0.02391    0.02117   -0.21464
 22 Pd    0.08350    0.02798   -0.05737
 23 Pd    0.00544    0.07210    0.01181
 24 Pd    0.01839    0.00867    0.09426
 25 Pd   -0.02829   -0.01878   -0.02191
 26 Pd   -0.01367   -0.00865    0.01681
 27 Au    0.01464   -0.06977   -0.11165
 28 Pd   -0.09788    0.01032    0.06981
 29 Pd   -0.04911    0.07468    0.08110
 30 Pd   -0.00648   -0.01897   -0.00604
 31 Pd   -0.02490   -0.01407    0.02133
 32 Pd   -0.15260    0.00519   -0.10627
 33 Pd    0.00503   -0.10155   -0.07383
 34 Pd   -0.02641   -0.03008   -0.00066
 35 Au    0.07945    0.06447    0.19763
 36 Pd    0.03849    0.02788    0.01265
 37 Pd    0.05388    0.01412    0.00386
 38 Pd   -0.01697   -0.01486    0.00558
 39 Pd   -0.05350   -0.05265    0.02259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974288   -0.000890    9.993286    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995773    2.030474   10.014613    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986536    2.020638   11.976702    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.012319    0.010607   11.983644    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.000940    0.014583   14.015737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.027656    2.021711   14.037128    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001193    2.007694   16.048818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010712    0.000329   16.042936    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012708    0.001052   18.018941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010270    1.993988   17.995240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990551    4.009252   10.007584    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994845    5.992148    9.924145    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977452    6.004717   11.966943    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010208    4.000088   11.996285    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005304    3.994799   14.020365    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029425    6.000544   14.018666    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009109    6.016699   16.055631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018758    4.010058   16.035572    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989125    4.010059   18.081870    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010111    6.027108   18.003943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013181   -0.001183   10.000136    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.981263    2.007466    9.943895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.005422    2.021643   12.008693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970706    0.003717   11.979975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984394    0.015318   14.027262    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.947234    2.019644   13.989982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984364    2.017494   16.025763    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.965048    0.010901   16.060643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.975382    0.001144   18.015003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968064    2.016697   18.023034    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996429    4.009474   10.014641    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981212    6.014981   10.028760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002174    6.003784   11.987506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970511    4.003572   11.975639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.980924    3.993165   14.012127    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.949820    6.002486   14.008975    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.974201    6.006242   16.041184    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.956530    3.998750   16.040446    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998070    4.009584   17.994077    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.967360    6.006361   18.022176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:54:09  -115.890159  -2.42
iter:   2 09:55:02  -120.925887  -2.19  -2.23
iter:   3 09:55:56  -115.556251  -2.50  -1.88
iter:   4 09:56:51  -115.094280  -3.35  -2.41
iter:   5 09:57:44  -115.086969  -3.91  -2.94
iter:   6 09:58:40  -115.073279c -4.27  -2.90
iter:   7 09:59:34  -115.063580c -4.68  -3.14
iter:   8 10:00:29  -115.061849c -4.77  -3.34
iter:   9 10:01:24  -115.061611c -5.24  -3.48
iter:  10 10:02:18  -115.062032c -5.70  -3.60
iter:  11 10:03:13  -115.061673c -5.62  -3.58
iter:  12 10:04:07  -115.061736c -5.98  -3.80
iter:  13 10:05:03  -115.061573c -6.23  -3.90
iter:  14 10:06:01  -115.061519c -6.47  -4.09c
iter:  15 10:06:58  -115.061300c -6.11  -3.99
iter:  16 10:07:56  -115.061320c -7.00  -4.34c
iter:  17 10:08:56  -115.061314c -7.24  -4.43c
iter:  18 10:09:56  -115.061353c -7.18  -4.44c
iter:  19 10:10:56  -115.061376c -7.38  -4.66c
iter:  20 10:11:54  -115.061379c -7.91c -4.77c

Converged after 20 iterations.

Dipole moment: (-8.303933, -2.469546, 0.029794) |e|*Ang

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

Kinetic:       -188.951731
Potential:      +19.796073
External:        +0.000000
XC:             +58.153021
Entropy (-ST):   -2.218304
Local:           -2.949589
--------------------------
Free energy:   -116.170531
Extrapolated:  -115.061379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48970    1.35985
  0   299     -0.46275    1.23736
  0   300     -0.42491    1.05269
  0   301     -0.40417    0.94909

  1   298     -0.46151    1.23149
  1   299     -0.43535    1.10458
  1   300     -0.37585    0.80979
  1   301     -0.35085    0.69269


Fermi level: -0.41436

No gap

Forces in eV/Ang:
  0 Pd    0.00360   -0.00417   -0.02696
  1 Pd    0.02254    0.03168    0.00110
  2 Pd    0.00622   -0.02340    0.02005
  3 Au   -0.03125   -0.00912   -0.01497
  4 Au    0.02571    0.01700   -0.02053
  5 Pd   -0.06155   -0.04579   -0.03121
  6 Pd   -0.04241    0.01668    0.03618
  7 Pd   -0.03848   -0.02398   -0.05374
  8 Pd    0.02836    0.00203    0.01603
  9 Pd    0.02624    0.01063    0.03457
 10 Pd    0.00410   -0.00080   -0.03870
 11 Au   -0.00736   -0.00924   -0.16398
 12 Pd    0.03313   -0.00047    0.03394
 13 Pd   -0.04057    0.02915    0.00857
 14 Au   -0.01969    0.00998   -0.00363
 15 Pd   -0.02007    0.01542   -0.01263
 16 Pd   -0.00157   -0.03176    0.03563
 17 Pd   -0.07377    0.03681    0.05862
 18 Au    0.01851    0.00884    0.13191
 19 Pd    0.01191   -0.01290    0.04262
 20 Pd    0.00846    0.00727   -0.04065
 21 Au   -0.01276   -0.00383   -0.16920
 22 Pd   -0.00084   -0.04369   -0.05099
 23 Pd   -0.00142    0.01015    0.02462
 24 Pd   -0.00487   -0.01846   -0.01782
 25 Pd    0.03730   -0.00302    0.02816
 26 Pd    0.06265   -0.01315    0.02721
 27 Au    0.03150    0.03231    0.04372
 28 Pd   -0.01130    0.01327    0.05887
 29 Pd   -0.03514    0.01039    0.03354
 30 Pd    0.00238   -0.01389   -0.05698
 31 Pd   -0.01322   -0.00969    0.01740
 32 Pd    0.00213    0.01150    0.00502
 33 Pd    0.02879    0.01880    0.02973
 34 Pd    0.03539    0.04635   -0.00084
 35 Au   -0.00091   -0.02342   -0.03861
 36 Pd    0.01595   -0.00102   -0.00878
 37 Pd    0.05489   -0.01125    0.01250
 38 Pd   -0.01179   -0.00886    0.03933
 39 Pd   -0.02590   -0.01976    0.02378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973013   -0.001804    9.987881    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999924    2.040617   10.016170    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984816    2.019478   11.973806    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010373    0.005402   11.975554    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002493    0.016116   14.014880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025242    2.017692   14.039591    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997127    2.012274   16.059703    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008748   -0.002245   16.038571    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.022572    0.001824   18.022672    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017641    1.993830   17.995725    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991575    4.008200   10.002410    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994764    5.987140    9.886237    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983999    6.004196   11.967105    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007793    4.005484   11.995060    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.003164    3.996204   14.024756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.031608    6.001073   14.015215    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008768    6.011425   16.063608    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009722    4.014176   16.049154    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.992406    4.010571   18.113580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015598    6.026882   18.008934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016492   -0.000684    9.993794    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.978504    2.008002    9.907273    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009225    2.018776   12.000157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969403    0.008234   11.980855    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982845    0.014919   14.030358    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.947124    2.020087   13.990528    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990427    2.016762   16.031015    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.967793    0.013648   16.066948    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.967520    0.003406   18.024662    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.959948    2.022173   18.030692    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996197    4.006766   10.008551    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.978350    6.013019   10.035027    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996913    6.004109   11.982096    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973131    4.001319   11.973412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.982545    3.996131   14.012128    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.949136    6.000376   14.011316    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.975035    6.006071   16.043254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962914    3.996484   16.044885    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.995757    4.007706   17.996398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.960209    6.000643   18.026205    ( 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 10:13:24  -115.882913  -2.56
iter:   2 10:14:20  -123.334588  -2.10  -2.24
iter:   3 10:15:21  -115.501884  -2.46  -1.81
iter:   4 10:16:20  -115.116629  -3.25  -2.46
iter:   5 10:17:17  -115.096497  -3.93  -2.92
iter:   6 10:18:16  -115.092184c -4.45  -2.99
iter:   7 10:19:12  -115.081980c -4.85  -3.13
iter:   8 10:20:11  -115.080149c -4.80  -3.39
iter:   9 10:21:07  -115.079840c -5.45  -3.55
iter:  10 10:22:06  -115.080050c -5.71  -3.64
iter:  11 10:23:04  -115.079986c -5.80  -3.72
iter:  12 10:24:03  -115.080017c -6.09  -3.90
iter:  13 10:25:01  -115.080005c -6.19  -3.91
iter:  14 10:26:00  -115.079784c -6.61  -4.08c
iter:  15 10:26:57  -115.079631c -6.45  -4.18c
iter:  16 10:27:54  -115.079546c -6.68  -4.35c
iter:  17 10:28:52  -115.079511c -7.30  -4.35c
iter:  18 10:29:52  -115.079503c -7.35  -4.52c
iter:  19 10:30:51  -115.079513c -7.17  -4.58c
iter:  20 10:31:48  -115.079529c -7.93c -4.79c

Converged after 20 iterations.

Dipole moment: (-8.422106, -2.619394, 0.032050) |e|*Ang

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

Kinetic:       -193.065050
Potential:      +23.185222
External:        +0.000000
XC:             +58.864833
Entropy (-ST):   -2.216877
Local:           -2.956097
--------------------------
Free energy:   -116.187968
Extrapolated:  -115.079529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49484    1.36346
  0   299     -0.46549    1.22992
  0   300     -0.42865    1.04990
  0   301     -0.40764    0.94492

  1   298     -0.46734    1.23868
  1   299     -0.44127    1.11255
  1   300     -0.38370    0.82693
  1   301     -0.35492    0.69165


Fermi level: -0.41867

No gap

Forces in eV/Ang:
  0 Pd    0.00176   -0.00120   -0.00815
  1 Pd    0.00184   -0.01151   -0.00033
  2 Pd   -0.01089   -0.01076   -0.00701
  3 Au   -0.00833    0.00836   -0.03301
  4 Au   -0.00428   -0.00131    0.00283
  5 Pd   -0.02808    0.01331   -0.03454
  6 Pd   -0.01669    0.00687    0.02501
  7 Pd   -0.02605   -0.01159   -0.01601
  8 Pd   -0.00231   -0.00261    0.00609
  9 Pd   -0.00453    0.00628    0.03745
 10 Pd   -0.01211    0.00169   -0.02130
 11 Au   -0.00614    0.01411   -0.04657
 12 Pd    0.01250    0.00503    0.00040
 13 Pd   -0.02030    0.00928    0.00600
 14 Au    0.01458   -0.01401   -0.02809
 15 Pd   -0.03396   -0.00178    0.02319
 16 Pd   -0.01435   -0.00293    0.03577
 17 Pd   -0.02279    0.00004   -0.01689
 18 Au   -0.00204    0.00515    0.06327
 19 Pd   -0.00356   -0.00054    0.04246
 20 Pd   -0.01117   -0.00411   -0.02783
 21 Au    0.01805   -0.00272   -0.04277
 22 Pd   -0.01294   -0.02005   -0.01136
 23 Pd    0.01121    0.00331   -0.00675
 24 Pd    0.00892   -0.01006   -0.04020
 25 Pd    0.02828   -0.00403    0.02909
 26 Pd    0.00737    0.00684   -0.01932
 27 Au    0.02653   -0.00263    0.05496
 28 Pd    0.02446   -0.00390    0.01697
 29 Pd   -0.00120   -0.00968    0.03549
 30 Pd    0.01139    0.00552   -0.03541
 31 Pd    0.00535   -0.00203    0.01110
 32 Pd    0.01521    0.00900    0.00071
 33 Pd    0.01376   -0.00510    0.00563
 34 Pd   -0.00259   -0.00403    0.01109
 35 Au    0.00710    0.01439   -0.05685
 36 Pd    0.01597    0.00040   -0.00828
 37 Pd    0.03140    0.00730    0.02929
 38 Pd   -0.00270    0.00408    0.03702
 39 Pd   -0.00388    0.00463    0.01489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972500   -0.002294    9.985001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001481    2.043188   10.016778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981908    2.018317   11.970399    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009431    0.003580   11.967154    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.001188    0.015668   14.015806    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022731    2.019284   14.037696    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994435    2.015126   16.067369    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005801   -0.004107   16.036175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.026429    0.001819   18.025010    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019882    1.994201   17.999701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990282    4.007842    9.998272    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994265    5.986884    9.866585    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988172    6.004799   11.966043    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005478    4.008714   11.994791    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.004617    3.994897   14.023705    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.028804    6.000578   14.016794    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006283    6.009486   16.070817    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004606    4.014707   16.051735    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.993130    4.011115   18.133722    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017597    6.027199   18.015831    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016311   -0.001325    9.988267    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.979993    2.008147    9.888891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009784    2.016394   11.996036    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970422    0.010901   11.979554    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983640    0.014051   14.027506    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.949474    2.019723   13.993655    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.991984    2.017765   16.029960    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.971709    0.012985   16.075182    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.966988    0.003526   18.029882    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.956920    2.023509   18.038482    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997530    4.006627   10.002804    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.978055    6.012076   10.038996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995496    6.005130   11.978816    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975267    3.998257   11.971635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.981536    3.995143   14.013677    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.950341    6.002608   14.007218    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.977310    6.006262   16.043466    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968630    3.996917   16.050562    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.994614    4.007608   18.001229    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.956910    5.998970   18.029441    ( 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 10:33:12  -115.371940  -2.94
iter:   2 10:34:12  -116.363425  -2.76  -2.45
iter:   3 10:35:08  -115.676277  -2.94  -2.18
iter:   4 10:36:03  -115.095970  -3.75  -2.32
iter:   5 10:37:01  -115.089862  -4.57  -3.22
iter:   6 10:37:59  -115.086588c -4.81  -3.33
iter:   7 10:38:56  -115.085581c -5.09  -3.57
iter:   8 10:39:52  -115.085282c -5.74  -3.70
iter:   9 10:40:48  -115.085595c -6.06  -3.79
iter:  10 10:41:45  -115.085568c -6.20  -3.77
iter:  11 10:42:43  -115.085325c -5.92  -3.74
iter:  12 10:43:40  -115.085427c -6.44  -4.11c
iter:  13 10:44:37  -115.085353c -6.94  -4.21c
iter:  14 10:45:33  -115.085227c -6.59  -4.30c
iter:  15 10:46:33  -115.085078c -6.78  -4.45c
iter:  16 10:47:30  -115.085227c -7.08  -4.53c
iter:  17 10:48:29  -115.085043c -7.30  -4.15c
iter:  18 10:49:26  -115.085038c -7.58c -4.78c

Converged after 18 iterations.

Dipole moment: (-8.275459, -2.436405, 0.033338) |e|*Ang

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

Kinetic:       -195.945605
Potential:      +25.587268
External:        +0.000000
XC:             +59.345306
Entropy (-ST):   -2.216242
Local:           -2.963886
--------------------------
Free energy:   -116.193159
Extrapolated:  -115.085038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49797    1.36492
  0   299     -0.46724    1.22502
  0   300     -0.43114    1.04837
  0   301     -0.40986    0.94211

  1   298     -0.47142    1.24477
  1   299     -0.44557    1.12000
  1   300     -0.38844    0.83642
  1   301     -0.35702    0.68851


Fermi level: -0.42145

No gap

Forces in eV/Ang:
  0 Pd   -0.00385   -0.00215   -0.01758
  1 Pd   -0.00545   -0.00771   -0.01184
  2 Pd   -0.00335   -0.00904   -0.00854
  3 Au   -0.00664    0.00671    0.00818
  4 Au    0.01046    0.01031    0.00003
  5 Pd   -0.01443   -0.01449   -0.03068
  6 Pd    0.00375    0.00527    0.01433
  7 Pd    0.00295    0.00433    0.00357
  8 Pd   -0.00098   -0.00099    0.01934
  9 Pd   -0.00616    0.00370    0.01971
 10 Pd   -0.00345    0.00745   -0.01596
 11 Au   -0.00440    0.00392    0.00476
 12 Pd    0.00445   -0.00016   -0.01445
 13 Pd    0.00639    0.00452   -0.02266
 14 Au   -0.01150   -0.00197   -0.01736
 15 Pd   -0.01286    0.00822    0.01344
 16 Pd   -0.00286   -0.01549    0.02330
 17 Pd   -0.00116    0.00076    0.00179
 18 Au    0.00144    0.00395    0.02051
 19 Pd   -0.00438   -0.00341    0.01794
 20 Pd    0.00131   -0.00172   -0.02539
 21 Au    0.00825   -0.00643    0.00961
 22 Pd    0.00099    0.00329   -0.00290
 23 Pd    0.00417    0.00948   -0.02597
 24 Pd   -0.00078    0.00125   -0.02002
 25 Pd    0.00869   -0.00219    0.01824
 26 Pd   -0.00487   -0.00497   -0.00745
 27 Au   -0.00829    0.00384    0.01730
 28 Pd    0.01645   -0.00078   -0.00605
 29 Pd    0.00249   -0.00853    0.02568
 30 Pd    0.00639    0.00822   -0.01325
 31 Pd    0.01050    0.00231   -0.00194
 32 Pd    0.00415   -0.00909    0.00273
 33 Pd   -0.00912   -0.00789    0.00548
 34 Pd    0.01462    0.00705   -0.00202
 35 Au    0.00048   -0.01279   -0.03029
 36 Pd    0.00066   -0.00454   -0.00996
 37 Pd    0.00756    0.01327    0.01272
 38 Pd   -0.00609    0.00374    0.01403
 39 Pd    0.00273    0.00288    0.02887

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.639    15.639   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.170    87.170   1.3% ||
Hamiltonian:                                12.526     0.055   0.0% |
 Atomic:                                     3.125     2.301   0.0% |
  XC Correction:                             0.824     0.824   0.0% |
 Calculate atomic Hamiltonians:              6.265     6.265   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.033     3.033   0.0% |
LCAO initialization:                        79.837     0.435   0.0% |
 LCAO eigensolver:                           6.891     0.001   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.349     0.349   0.0% |
  Potential matrix:                          6.397     6.397   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              70.514    70.514   1.1% |
 Set positions (LCAO WFS):                   1.997     0.450   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.058     1.058   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.590     0.590   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                6438.415   393.821   5.9% |-|
 Davidson:                                5351.527  1182.621  17.7% |------|
  Apply H:                                 427.426   418.204   6.3% |--|
   HMM T:                                    9.223     9.223   0.1% |
  Subspace diag:                           891.837     0.034   0.0% |
   calc_h_matrix:                          613.025   169.376   2.5% ||
    Apply H:                               443.649   433.686   6.5% |--|
     HMM T:                                  9.962     9.962   0.1% |
   diagonalize:                             16.534    16.534   0.2% |
   rotate_psi:                             262.245   262.245   3.9% |-|
  calc. matrices:                         1949.205  1074.374  16.1% |-----|
   Apply H:                                874.831   855.544  12.8% |----|
    HMM T:                                  19.287    19.287   0.3% |
  diagonalize:                             341.368   341.368   5.1% |-|
  rotate_psi:                              559.069   559.069   8.4% |--|
 Density:                                  406.054     0.007   0.0% |
  Atomic density matrices:                   1.405     1.405   0.0% |
  Mix:                                     158.278   158.278   2.4% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          246.225   246.219   3.7% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              265.703     1.243   0.0% |
  Atomic:                                   55.880    36.139   0.5% |
   XC Correction:                           19.740    19.740   0.3% |
  Calculate atomic Hamiltonians:           139.705   139.705   2.1% ||
  Communicate:                               0.180     0.180   0.0% |
  Poisson:                                   0.961     0.961   0.0% |
  XC 3D grid:                               67.734    67.734   1.0% |
 Orthonormalize:                            21.310     0.003   0.0% |
  calc_s_matrix:                             3.657     3.657   0.1% |
  inverse-cholesky:                          0.314     0.314   0.0% |
  projections:                              11.567    11.567   0.2% |
  rotate_psi_s:                              5.769     5.769   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      33.672    33.672   0.5% |
-------------------------------------------------------------------
Total:                                              6667.875 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 10:49:46 2023
