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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 09:32:24 2023
Arch:   x86_64
Pid:    73715
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.94 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        Au       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:34:33  -148.947598
iter:   2 09:35:17  -139.304432  -1.29  -1.20
iter:   3 09:35:59  -137.484967  -1.52  -1.27
iter:   4 09:36:42  -172.319263  -0.83  -1.29
iter:   5 09:37:25  -137.431780  -0.64  -1.24
iter:   6 09:38:09  -121.897781  -1.67  -1.68
iter:   7 09:38:50  -117.785307  -1.63  -1.80
iter:   8 09:39:34  -118.886826  -2.19  -1.80
iter:   9 09:40:19  -116.132269  -2.09  -1.88
iter:  10 09:41:05  -115.427706  -2.48  -2.07
iter:  11 09:41:50  -115.367685  -2.59  -2.11
iter:  12 09:42:33  -115.113711  -3.27  -2.14
iter:  13 09:43:19  -115.011515  -3.17  -2.25
iter:  14 09:44:01  -114.964303c -3.17  -2.39
iter:  15 09:44:44  -114.903345c -3.40  -2.54
iter:  16 09:45:26  -114.883661c -3.95  -2.74
iter:  17 09:46:11  -114.883414c -3.94  -2.87
iter:  18 09:46:55  -114.875245c -4.21  -2.95
iter:  19 09:47:37  -114.870570c -4.75  -3.04
iter:  20 09:48:21  -114.869308c -5.11  -3.29
iter:  21 09:49:05  -114.868685c -5.17  -3.43
iter:  22 09:49:49  -114.868745c -5.80  -3.49
iter:  23 09:50:32  -114.868386c -5.51  -3.51
iter:  24 09:51:14  -114.868506c -5.94  -3.56
iter:  25 09:52:01  -114.868485c -6.11  -3.65
iter:  26 09:52:44  -114.868192c -5.97  -3.62
iter:  27 09:53:27  -114.868101c -6.38  -3.73
iter:  28 09:54:11  -114.868280c -6.48  -3.80
iter:  29 09:54:54  -114.868112c -6.19  -3.79
iter:  30 09:55:38  -114.868023c -6.99  -4.05c
iter:  31 09:56:20  -114.868115c -6.88  -4.15c
iter:  32 09:57:04  -114.868115c -6.61  -4.18c
iter:  33 09:57:49  -114.868137c -7.27  -4.29c
iter:  34 09:58:31  -114.868165c -7.41c -4.33c

Converged after 34 iterations.

Dipole moment: (-3.873239, -0.080245, -0.013858) |e|*Ang

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

Kinetic:       -179.170078
Potential:      +11.136285
External:        +0.000000
XC:             +57.206664
Entropy (-ST):   -2.200567
Local:           -2.940753
--------------------------
Free energy:   -115.968449
Extrapolated:  -114.868165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49015    1.41981
  0   299     -0.46569    1.31419
  0   300     -0.43567    1.17332
  0   301     -0.40393    1.01639

  1   298     -0.42102    1.10151
  1   299     -0.41037    1.04855
  1   300     -0.38588    0.92628
  1   301     -0.36604    0.82867


Fermi level: -0.40065

No gap

Forces in eV/Ang:
  0 Pd   -0.07336    0.04674    0.02983
  1 Au   -0.18985   -0.00258   -0.48629
  2 Pd   -0.17046    0.10705   -0.12214
  3 Pd    0.12070   -0.16699   -0.09766
  4 Au    0.17780    0.00114   -0.18755
  5 Pd    0.13573    0.13792   -0.01161
  6 Au    0.15747    0.12836    0.11067
  7 Pd    0.25801    0.03615    0.06509
  8 Pd    0.04884   -0.03962    0.08762
  9 Pd    0.22023   -0.08736   -0.05260
 10 Pd   -0.07645   -0.03298    0.05188
 11 Pd    0.13658   -0.00354    0.10534
 12 Au   -0.01573   -0.15604   -0.29069
 13 Pd   -0.00199    0.16345    0.05683
 14 Pd    0.00723    0.00175   -0.02138
 15 Pd    0.26983   -0.14244    0.12447
 16 Pd   -0.04412   -0.09209   -0.01809
 17 Pd    0.28048   -0.02843   -0.18136
 18 Au   -0.13157    0.04081    0.49033
 19 Au    0.12336    0.13161    0.34188
 20 Pd    0.07494   -0.22355    0.04277
 21 Pd    0.14369    0.00690    0.11572
 22 Au    0.21178   -0.00586    0.06072
 23 Pd   -0.11960    0.00035   -0.24101
 24 Pd   -0.14631   -0.13622    0.02033
 25 Pd   -0.14587    0.27338   -0.13326
 26 Pd   -0.11481    0.11250    0.08502
 27 Au   -0.35277   -0.17235    0.30474
 28 Pd   -0.03905    0.07963   -0.07066
 29 Pd   -0.19487    0.05613    0.07415
 30 Pd    0.08075    0.22909    0.06012
 31 Pd   -0.12877   -0.01174    0.10797
 32 Pd    0.01413    0.01927   -0.06194
 33 Pd    0.00150    0.00379   -0.08616
 34 Pd    0.00310    0.13145    0.11861
 35 Pd   -0.28513   -0.27537   -0.06618
 36 Pd    0.04531   -0.09457   -0.04191
 37 Pd   -0.28957    0.12295   -0.06548
 38 Pd    0.10134   -0.11429   -0.22311
 39 Pd   -0.08196   -0.04315   -0.05544

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980873    0.004674   10.002983    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.974672    2.005189    9.951371    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971163    2.016153   11.993233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005726   -0.016699   11.995682    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005989    0.000114   13.992140    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007229    2.019239   14.009734    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003956    2.018283   16.027409    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019457    0.003615   16.022851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993093   -0.003962   18.030552    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015680    1.996712   18.016530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980564    4.007596   10.005188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007315    6.015989   10.010534    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.986636    6.000738   11.976379    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993457    4.027240   12.011131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988932    4.011069   14.008757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020640    6.002098   14.023342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983797    6.007133   16.014534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021705    4.008052   15.998207    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.975052    4.014976   18.070823    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.005993    6.029504   18.055977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006598   -0.022355   10.004277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.997131    2.006137   10.011572    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.020282    2.004861   12.011519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970802    0.000035   11.981347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984473   -0.013622   14.012928    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968175    2.032785   13.997568    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987623    2.016698   16.024844    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.947485   -0.017235   16.046816    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.995199    0.007963   18.014724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.963275    2.011060   18.029204    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007179    4.033803   10.006012    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969884    6.015168   10.010797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000517    6.018269   11.999254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982912    4.011274   11.996831    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999414    4.024040   14.022756    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.954249    5.988805   14.004277    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003635    6.006885   16.012151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.953805    4.023190   16.009795    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.009238    3.999466   17.999478    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974565    6.012027   18.016246    ( 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 09:59:37  -118.212360  -1.65
iter:   2 10:00:19  -131.257522  -1.69  -1.97
iter:   3 10:01:05  -115.985467  -2.15  -1.64
iter:   4 10:01:49  -115.268125  -2.63  -2.21
iter:   5 10:02:34  -115.131433  -3.34  -2.45
iter:   6 10:03:18  -115.131767c -3.44  -2.57
iter:   7 10:04:04  -115.034212c -3.70  -2.56
iter:   8 10:04:50  -115.008977c -3.68  -2.81
iter:   9 10:05:36  -115.006389c -4.37  -3.06
iter:  10 10:06:21  -115.004030c -4.74  -3.15
iter:  11 10:07:07  -115.004490c -4.82  -3.26
iter:  12 10:07:55  -115.003255c -5.09  -3.30
iter:  13 10:08:39  -115.002842c -5.56  -3.48
iter:  14 10:09:24  -115.002772c -5.34  -3.62
iter:  15 10:10:11  -115.003010c -5.40  -3.66
iter:  16 10:11:01  -115.002309c -6.13  -3.73
iter:  17 10:11:45  -115.002389c -6.31  -4.07c
iter:  18 10:12:31  -115.002330c -6.43  -4.13c
iter:  19 10:13:18  -115.002395c -6.65  -4.24c
iter:  20 10:14:03  -115.002389c -7.02  -4.32c
iter:  21 10:14:49  -115.002366c -7.30  -4.38c
iter:  22 10:15:35  -115.002384c -7.34  -4.44c
iter:  23 10:16:23  -115.002335c -7.15  -4.46c
iter:  24 10:17:09  -115.002355c -7.70c -4.71c

Converged after 24 iterations.

Dipole moment: (-5.160089, 2.549304, -0.016340) |e|*Ang

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

Kinetic:       -187.494693
Potential:      +18.671400
External:        +0.000000
XC:             +57.892553
Entropy (-ST):   -2.204271
Local:           -2.969480
--------------------------
Free energy:   -116.104491
Extrapolated:  -115.002355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49085    1.41203
  0   299     -0.46785    1.31227
  0   300     -0.44025    1.18299
  0   301     -0.40146    0.99112

  1   298     -0.42646    1.11559
  1   299     -0.41658    1.06662
  1   300     -0.38209    0.89465
  1   301     -0.37162    0.84321


Fermi level: -0.40324

No gap

Forces in eV/Ang:
  0 Pd   -0.01937    0.01375    0.00520
  1 Au    0.01216    0.01666   -0.16038
  2 Pd    0.05862    0.00896   -0.01808
  3 Pd    0.03846    0.05077   -0.09055
  4 Au   -0.08676   -0.02570    0.01530
  5 Pd    0.03535    0.02307   -0.11579
  6 Au   -0.09335    0.00054    0.06186
  7 Pd    0.00582   -0.04660    0.00399
  8 Pd    0.02388   -0.01229   -0.02240
  9 Pd    0.08298    0.01372    0.01465
 10 Pd   -0.02002   -0.02910   -0.05640
 11 Pd    0.08446   -0.01688   -0.00989
 12 Au   -0.02889    0.02762    0.02345
 13 Pd    0.06459   -0.08148   -0.03906
 14 Pd    0.00203    0.03020    0.01204
 15 Pd   -0.01313   -0.01620    0.02714
 16 Pd    0.04063   -0.03478    0.01897
 17 Pd   -0.04408    0.08210    0.11652
 18 Au   -0.00773    0.02893    0.20318
 19 Au    0.04058   -0.01801    0.15380
 20 Pd   -0.00779   -0.05046   -0.02521
 21 Pd    0.03565    0.02436   -0.00932
 22 Au   -0.15604    0.02814   -0.14196
 23 Pd    0.02337   -0.06301    0.04309
 24 Pd    0.00989   -0.00286   -0.00849
 25 Pd    0.04045   -0.04281    0.12918
 26 Pd    0.03720   -0.00776   -0.05768
 27 Au    0.10085    0.08935   -0.11344
 28 Pd   -0.05899    0.02959    0.08765
 29 Pd   -0.05451    0.05108    0.00997
 30 Pd   -0.00426    0.05078    0.03773
 31 Pd   -0.07435   -0.02164   -0.02148
 32 Pd    0.01585   -0.01842    0.01553
 33 Pd   -0.02861    0.04221   -0.03460
 34 Pd   -0.01260   -0.00836   -0.08795
 35 Pd    0.02576    0.03814   -0.09787
 36 Pd   -0.08502   -0.01659    0.09309
 37 Pd    0.05808   -0.04028    0.03458
 38 Pd    0.01193   -0.02386   -0.05069
 39 Pd   -0.04360   -0.07391    0.04432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977801    0.006773   10.003963    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972981    2.006823    9.927797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974438    2.018695   11.989542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011442   -0.014160   11.985086    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.000000   -0.002450   13.990800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.012863    2.023673   13.997923    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.996994    2.020307   16.035322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.024001   -0.000512   16.024250    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996242   -0.005805   18.029645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027396    1.996750   18.017195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.977379    4.004167   10.000317    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.017896    6.014239   10.011157    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.983492    6.001120   11.974275    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999916    4.021560   12.008078    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989247    4.014131   14.009639    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023460    5.998285   14.027978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987202    6.002226   16.016162    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021579    4.015864   16.007131    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.972258    4.018509   18.098759    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.011962    6.029713   18.076675    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006966   -0.030854   10.002400    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.002918    2.008691   10.012411    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.007854    2.007599   11.998188    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971315   -0.006291   11.981979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983222   -0.015999   14.012387    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970001    2.032679   14.008502    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.989599    2.017644   16.020353    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.952205   -0.010903   16.040094    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988673    0.012158   18.022445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.954808    2.017054   18.031343    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007991    4.042420   10.010725    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.960439    6.012814   10.010295    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002326    6.016714   11.999863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980060    4.015573   11.992033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998196    4.025217   14.015739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.952462    5.988412   13.993429    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995787    6.003767   16.020860    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.955198    4.021029   16.012264    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011991    3.995316   17.990962    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968927    6.003940   18.019848    ( 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 10:18:16  -115.520686  -2.58
iter:   2 10:19:02  -119.373517  -2.36  -2.34
iter:   3 10:19:48  -115.300761  -2.70  -1.95
iter:   4 10:20:33  -115.047842  -3.50  -2.54
iter:   5 10:21:20  -115.042547c -4.16  -3.05
iter:   6 10:22:07  -115.036760c -4.43  -3.06
iter:   7 10:22:54  -115.032028c -4.87  -3.26
iter:   8 10:23:37  -115.030872c -5.10  -3.41
iter:   9 10:24:23  -115.030510c -5.42  -3.55
iter:  10 10:25:09  -115.031382c -5.69  -3.69
iter:  11 10:25:53  -115.030812c -5.78  -3.67
iter:  12 10:26:37  -115.030793c -6.20  -3.86
iter:  13 10:27:24  -115.030793c -6.49  -3.99
iter:  14 10:28:11  -115.030533c -6.09  -3.95
iter:  15 10:28:55  -115.030460c -6.51  -4.28c
iter:  16 10:29:40  -115.030410c -7.06  -4.39c
iter:  17 10:30:24  -115.030449c -7.30  -4.44c
iter:  18 10:31:10  -115.030411c -7.25  -4.46c
iter:  19 10:31:54  -115.030409c -7.76c -4.71c

Converged after 19 iterations.

Dipole moment: (-5.510164, 3.037046, -0.017646) |e|*Ang

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

Kinetic:       -190.343213
Potential:      +21.045661
External:        +0.000000
XC:             +58.327444
Entropy (-ST):   -2.202037
Local:           -2.959283
--------------------------
Free energy:   -116.131428
Extrapolated:  -115.030409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49371    1.41170
  0   299     -0.46976    1.30761
  0   300     -0.44173    1.17590
  0   301     -0.40334    0.98582

  1   298     -0.42866    1.11193
  1   299     -0.42083    1.07312
  1   300     -0.38276    0.88345
  1   301     -0.37650    0.85270


Fermi level: -0.40618

No gap

Forces in eV/Ang:
  0 Pd   -0.01028   -0.00467   -0.00268
  1 Au    0.00888    0.01199   -0.12844
  2 Pd    0.03444   -0.00179    0.00679
  3 Pd   -0.02517    0.01654   -0.03483
  4 Au    0.02880    0.00963    0.01064
  5 Pd   -0.04684   -0.01647    0.01365
  6 Au    0.04700    0.03400    0.05095
  7 Pd   -0.04053    0.00094   -0.01322
  8 Pd    0.01001   -0.01472   -0.02482
  9 Pd    0.02547    0.02703   -0.00578
 10 Pd    0.00081    0.00710   -0.03643
 11 Pd    0.02260   -0.02239   -0.00526
 12 Au    0.05853   -0.00118   -0.01046
 13 Pd   -0.02276   -0.00909   -0.05975
 14 Pd    0.01078   -0.00305    0.00159
 15 Pd   -0.03890    0.01980   -0.03515
 16 Pd    0.01039   -0.02071    0.05965
 17 Pd   -0.07870   -0.00691    0.08779
 18 Au    0.01549    0.00393    0.12100
 19 Au    0.00519   -0.02050    0.12366
 20 Pd    0.01038   -0.01157   -0.03764
 21 Pd   -0.00222    0.00529    0.00661
 22 Au    0.01226   -0.02577   -0.08637
 23 Pd   -0.02076    0.03942    0.02413
 24 Pd    0.00924    0.01343   -0.02315
 25 Pd   -0.01309   -0.00719   -0.03262
 26 Pd   -0.00818   -0.01594   -0.06242
 27 Au    0.01735   -0.03391    0.00037
 28 Pd    0.01228    0.01647    0.03978
 29 Pd   -0.03091    0.01593    0.02343
 30 Pd   -0.00700    0.01416   -0.01938
 31 Pd   -0.02477   -0.00740   -0.04641
 32 Pd   -0.02219    0.00598    0.03643
 33 Pd   -0.00783   -0.04040    0.00761
 34 Pd    0.01596   -0.01647   -0.02693
 35 Pd    0.00223    0.01647    0.01677
 36 Pd    0.01799    0.02883    0.04162
 37 Pd    0.05615    0.02083    0.00805
 38 Pd   -0.00127   -0.01453    0.00335
 39 Pd   -0.03562   -0.00819   -0.00064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974302    0.007519   10.004284    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972257    2.009364    9.894467    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980071    2.020413   11.987815    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011702   -0.011397   11.973956    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.001734   -0.002495   13.990524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010146    2.024544   13.993351    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000621    2.026839   16.047311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.022243   -0.002422   16.023527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999611   -0.009069   18.026180    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.038505    2.000053   18.016462    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975345    4.003114    9.992890    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027530    6.010155   10.011340    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989844    6.000306   11.970082    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000242    4.018112   11.998420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990957    4.015376   14.010221    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021058    5.998190   14.026285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990252    5.996177   16.025246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012100    4.018985   16.023192    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.972174    4.021197   18.133442    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.016599    6.027696   18.106987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.009021   -0.038303    9.996378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.006536    2.010850   10.014422    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.003980    2.005465   11.979271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968047   -0.004235   11.984357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983026   -0.016167   14.008984    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968370    2.033121   14.009163    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988903    2.016557   16.009698    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.955242   -0.013133   16.038172    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986628    0.017163   18.031781    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.944844    2.022829   18.036170    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007900    4.050322   10.010915    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951162    6.010443   10.004157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000298    6.016809   12.004924    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.977432    4.012303   11.990016    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999773    4.024285   14.008837    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.950239    5.988979   13.989515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994283    6.005569   16.031146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962177    4.023430   16.014365    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.013864    3.990415   17.985583    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.960462    5.998175   18.021409    ( 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 10:33:01  -115.570377  -2.56
iter:   2 10:33:46  -118.121530  -2.41  -2.31
iter:   3 10:34:34  -115.637407  -2.68  -2.02
iter:   4 10:35:18  -115.074371  -3.51  -2.36
iter:   5 10:36:05  -115.058946  -4.09  -3.02
iter:   6 10:36:50  -115.051715c -4.50  -3.08
iter:   7 10:37:39  -115.048740c -4.76  -3.33
iter:   8 10:40:08  -115.048268c -5.23  -3.47
iter:   9 10:40:55  -115.048928c -5.46  -3.55
iter:  10 10:41:37  -115.048245c -5.64  -3.53
iter:  11 10:42:21  -115.048153c -5.77  -3.75
iter:  12 10:43:06  -115.047997c -6.18  -3.91
iter:  13 10:43:50  -115.047871c -6.33  -4.06c
iter:  14 10:44:35  -115.047758c -6.26  -4.19c
iter:  15 10:45:19  -115.047771c -6.87  -4.36c
iter:  16 10:46:05  -115.047733c -7.24  -4.45c
iter:  17 10:46:53  -115.047748c -7.36  -4.34c
iter:  18 10:47:39  -115.047744c -7.29  -4.54c
iter:  19 10:48:25  -115.047743c -7.53c -4.69c

Converged after 19 iterations.

Dipole moment: (-5.805009, 3.234829, -0.019317) |e|*Ang

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

Kinetic:       -193.598728
Potential:      +23.719511
External:        +0.000000
XC:             +58.897702
Entropy (-ST):   -2.199839
Local:           -2.966307
--------------------------
Free energy:   -116.147662
Extrapolated:  -115.047743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49707    1.41096
  0   299     -0.47179    1.30080
  0   300     -0.44477    1.17348
  0   301     -0.40670    0.98491

  1   298     -0.43042    1.10315
  1   299     -0.42562    1.07938
  1   300     -0.38545    0.87927
  1   301     -0.38001    0.85258


Fermi level: -0.40972

No gap

Forces in eV/Ang:
  0 Pd   -0.00318   -0.00959   -0.00431
  1 Au    0.00434   -0.00273   -0.05365
  2 Pd    0.02371   -0.00780   -0.00987
  3 Pd   -0.02658    0.03070   -0.01349
  4 Au    0.02058    0.01375    0.01906
  5 Pd   -0.01970   -0.00084    0.03000
  6 Au    0.00765    0.01550    0.02118
  7 Pd   -0.01874   -0.01893    0.01987
  8 Pd    0.00157   -0.00924   -0.01017
  9 Pd   -0.00567    0.00946    0.01017
 10 Pd    0.00223    0.01957   -0.01487
 11 Pd   -0.01663   -0.00447   -0.02590
 12 Au   -0.01202   -0.00638   -0.02041
 13 Pd   -0.02664   -0.02153   -0.03103
 14 Pd    0.00574   -0.00871   -0.00517
 15 Pd   -0.01309   -0.00255   -0.00433
 16 Pd    0.01072   -0.00073    0.05464
 17 Pd   -0.01319    0.01278    0.00955
 18 Au    0.00339   -0.00844    0.04970
 19 Au    0.00193   -0.00006    0.04945
 20 Pd    0.00594    0.01071   -0.03602
 21 Pd   -0.00421   -0.00571   -0.01469
 22 Au   -0.00492   -0.02365   -0.00616
 23 Pd    0.01426    0.01564    0.00198
 24 Pd   -0.01587    0.02203   -0.01105
 25 Pd    0.00936   -0.00490   -0.04602
 26 Pd   -0.00638   -0.00934   -0.03106
 27 Au    0.00112   -0.01320    0.03917
 28 Pd    0.02542    0.00379   -0.01245
 29 Pd    0.01067   -0.01431   -0.01007
 30 Pd   -0.00346   -0.01949   -0.04685
 31 Pd    0.03117    0.00423    0.00183
 32 Pd   -0.01275    0.01397    0.01407
 33 Pd    0.03314   -0.00893    0.01284
 34 Pd   -0.03151   -0.01466    0.03609
 35 Pd    0.03196    0.00504    0.04208
 36 Pd   -0.01590    0.01411   -0.01814
 37 Pd    0.03154    0.00786   -0.00302
 38 Pd   -0.01312   -0.00047    0.02194
 39 Pd   -0.00316    0.01939    0.00646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972535    0.006823   10.003976    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972334    2.009873    9.875650    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985010    2.020255   11.985450    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009352   -0.006320   11.967754    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.003722   -0.001180   13.992688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008019    2.025458   13.994076    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001160    2.030703   16.054215    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.020265   -0.006078   16.026226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001150   -0.011347   18.023921    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.042416    2.002022   18.017745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974589    4.004803    9.988402    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.029464    6.008338   10.008121    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989106    5.999347   11.966067    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998024    4.013501   11.991660    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992147    4.015080   14.009835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019359    5.997119   14.026209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992955    5.993823   16.034705    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008271    4.022786   16.029641    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.972071    4.021346   18.152849    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018995    6.027291   18.124041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010329   -0.040148    9.989990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.007871    2.011056   10.013115    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.000204    2.002404   11.971807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969267   -0.002900   11.985238    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980664   -0.013778   14.006686    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969552    2.032585   14.005299    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988267    2.015279   16.002448    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.956901   -0.014203   16.041653    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988289    0.019552   18.033648    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.942442    2.023354   18.036330    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007585    4.051143   10.005709    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951417    6.010033   10.002949    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998516    6.018370   12.007994    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980652    4.011202   11.990353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.995782    4.022391   14.010736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.953564    5.989665   13.992136    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990429    6.007230   16.032666    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968080    4.024605   16.014887    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.013083    3.988487   17.985662    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957119    5.997932   18.023260    ( 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 10:49:56  -115.227255  -3.01
iter:   2 10:50:40  -115.198697  -3.02  -2.54
iter:   3 10:51:25  -115.059471c -3.93  -2.69
iter:   4 10:52:11  -115.078570c -4.55  -3.25
iter:   5 10:52:55  -115.055330c -4.93  -2.97
iter:   6 10:53:40  -115.053351c -4.91  -3.46
iter:   7 10:54:26  -115.053152c -5.55  -3.71
iter:   8 10:55:11  -115.053208c -5.87  -3.77
iter:   9 10:55:56  -115.053296c -6.02  -3.89
iter:  10 10:56:42  -115.053871c -6.07  -4.01c
iter:  11 10:57:29  -115.053432c -6.30  -3.82
iter:  12 10:58:14  -115.053336c -6.76  -4.07c
iter:  13 10:58:59  -115.053242c -6.64  -4.31c
iter:  14 10:59:44  -115.053167c -6.86  -4.51c
iter:  15 11:00:29  -115.053154c -7.41c -4.66c

Converged after 15 iterations.

Dipole moment: (-5.811574, 3.094547, -0.019249) |e|*Ang

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

Kinetic:       -195.981637
Potential:      +25.711509
External:        +0.000000
XC:             +59.284305
Entropy (-ST):   -2.199345
Local:           -2.967658
--------------------------
Free energy:   -116.152826
Extrapolated:  -115.053154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50024    1.41302
  0   299     -0.47362    1.29693
  0   300     -0.44682    1.17045
  0   301     -0.40991    0.98761

  1   298     -0.43149    1.09519
  1   299     -0.42854    1.08058
  1   300     -0.38930    0.88504
  1   301     -0.38115    0.84506


Fermi level: -0.41239

No gap

Forces in eV/Ang:
  0 Pd    0.00177   -0.00419   -0.02024
  1 Au   -0.00204   -0.00710   -0.02297
  2 Pd    0.00812   -0.00676   -0.02060
  3 Pd   -0.02287   -0.00143   -0.00549
  4 Au    0.01333   -0.00165    0.01740
  5 Pd   -0.01649   -0.00003    0.03205
  6 Au    0.00552    0.00565   -0.00095
  7 Pd   -0.00742   -0.00278    0.02126
  8 Pd    0.00110    0.00223    0.01357
  9 Pd   -0.00848   -0.00165    0.00871
 10 Pd    0.00234    0.00687   -0.02031
 11 Pd   -0.01879    0.00572   -0.01936
 12 Au    0.00763    0.00818    0.01345
 13 Pd   -0.00716   -0.00036   -0.01351
 14 Pd    0.01023   -0.00288   -0.00182
 15 Pd   -0.01939    0.00195   -0.02043
 16 Pd    0.00527    0.00030    0.02976
 17 Pd   -0.00041    0.00191    0.00398
 18 Au   -0.00324   -0.01105    0.01020
 19 Au    0.00767    0.00526    0.01335
 20 Pd    0.00615    0.00633   -0.02431
 21 Pd   -0.00407   -0.00406   -0.01551
 22 Au    0.01026    0.01046    0.01351
 23 Pd    0.00506    0.00553   -0.00071
 24 Pd   -0.00567    0.00396    0.00501
 25 Pd    0.00671   -0.00161   -0.02354
 26 Pd   -0.00035    0.00093    0.00380
 27 Au   -0.00983   -0.00429    0.00376
 28 Pd    0.01643    0.00234   -0.01559
 29 Pd    0.01134   -0.01137   -0.00643
 30 Pd    0.00912   -0.01693   -0.02685
 31 Pd    0.01828    0.00407    0.00130
 32 Pd   -0.00261   -0.00357   -0.00243
 33 Pd   -0.01164   -0.00909    0.01060
 34 Pd   -0.00402   -0.00267    0.01273
 35 Pd    0.00960    0.00213    0.03258
 36 Pd    0.00333    0.00295   -0.01828
 37 Pd   -0.00681    0.00511    0.00356
 38 Pd    0.00037    0.00006    0.00937
 39 Pd   -0.00194    0.01211    0.00823

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.085    14.085   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.445    68.445   1.3% ||
Hamiltonian:                                 9.841     0.056   0.0% |
 Atomic:                                     1.703     0.632   0.0% |
  XC Correction:                             1.071     1.071   0.0% |
 Calculate atomic Hamiltonians:              4.829     4.829   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.205     3.205   0.1% |
LCAO initialization:                        70.784     0.494   0.0% |
 LCAO eigensolver:                           7.315     0.001   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.395     0.395   0.0% |
  Potential matrix:                          6.789     6.789   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              61.343    61.343   1.2% |
 Set positions (LCAO WFS):                   1.632     0.380   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.870     0.870   0.0% |
  ST tci:                                    0.295     0.295   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.593     0.593   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5083.126   126.715   2.4% ||
 Davidson:                                4305.402   897.466  16.9% |------|
  Apply H:                                 404.186   395.769   7.5% |--|
   HMM T:                                    8.417     8.417   0.2% |
  Subspace diag:                           737.876     0.030   0.0% |
   calc_h_matrix:                          522.549   124.130   2.3% ||
    Apply H:                               398.420   389.827   7.4% |--|
     HMM T:                                  8.593     8.593   0.2% |
   diagonalize:                             21.030    21.030   0.4% |
   rotate_psi:                             194.266   194.266   3.7% ||
  calc. matrices:                         1551.236   757.834  14.3% |-----|
   Apply H:                                793.402   776.810  14.7% |-----|
    HMM T:                                  16.593    16.593   0.3% |
  diagonalize:                             344.782   344.782   6.5% |--|
  rotate_psi:                              369.856   369.856   7.0% |--|
 Density:                                  421.191     0.006   0.0% |
  Atomic density matrices:                   1.328     1.328   0.0% |
  Mix:                                     207.981   207.981   3.9% |-|
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          211.771   211.766   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              211.089     1.259   0.0% |
  Atomic:                                   40.216    17.396   0.3% |
   XC Correction:                           22.820    22.820   0.4% |
  Calculate atomic Hamiltonians:           103.372   103.372   2.0% ||
  Communicate:                               0.052     0.052   0.0% |
  Poisson:                                   0.800     0.800   0.0% |
  XC 3D grid:                               65.390    65.390   1.2% |
 Orthonormalize:                            18.728     0.002   0.0% |
  calc_s_matrix:                             2.748     2.748   0.1% |
  inverse-cholesky:                          1.890     1.890   0.0% |
  projections:                               9.447     9.447   0.2% |
  rotate_psi_s:                              4.641     4.641   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.319    52.319   1.0% |
-------------------------------------------------------------------
Total:                                              5299.221 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:00:43 2023
