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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 10:34:47 2023
Arch:   x86_64
Pid:    80517
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: -9041063.528220

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: 182.43 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:37:17  -154.306933
iter:   2 10:38:06  -143.797117  -1.22  -1.19
iter:   3 10:38:57  -136.565238  -1.63  -1.27
iter:   4 10:39:43  -141.274686  -0.68  -1.31
iter:   5 10:40:35  -127.835845  -1.22  -1.47
iter:   6 10:41:22  -122.048732  -1.88  -1.69
iter:   7 10:42:10  -119.729346  -2.17  -1.85
iter:   8 10:43:02  -119.147231  -2.44  -1.94
iter:   9 10:43:48  -118.959659  -2.69  -2.02
iter:  10 10:44:37  -118.613165  -2.46  -2.08
iter:  11 10:45:29  -118.484539  -3.02  -2.19
iter:  12 10:46:15  -118.134547  -2.71  -2.27
iter:  13 10:47:06  -118.108118  -3.27  -2.46
iter:  14 10:47:57  -118.086465c -3.95  -2.59
iter:  15 10:48:42  -118.077892c -3.65  -2.73
iter:  16 10:49:35  -118.072750c -4.22  -2.95
iter:  17 10:50:25  -118.061032c -4.62  -3.01
iter:  18 10:51:11  -118.061527c -5.06  -3.27
iter:  19 10:52:01  -118.059591c -5.20  -3.30
iter:  20 10:52:52  -118.059438c -5.40  -3.42
iter:  21 10:53:38  -118.059108c -5.76  -3.51
iter:  22 10:54:30  -118.059041c -5.86  -3.59
iter:  23 10:55:17  -118.058935c -5.89  -3.66
iter:  24 10:56:04  -118.058981c -6.33  -3.69
iter:  25 10:56:54  -118.059174c -6.12  -3.76
iter:  26 10:57:57  -118.059004c -6.48  -3.82
iter:  27 10:58:42  -118.058990c -6.64  -4.00c
iter:  28 10:59:33  -118.058914c -6.87  -4.22c
iter:  29 11:00:25  -118.058862c -7.02  -4.28c
iter:  30 11:01:14  -118.058781c -7.15  -4.39c
iter:  31 11:02:04  -118.058771c -7.46c -4.47c

Converged after 31 iterations.

Dipole moment: (-6.600161, -0.017536, 0.096706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.712778
Potential:      +25.749943
External:        +0.000000
XC:             +58.829233
Entropy (-ST):   -2.251267
Local:           -2.799535
--------------------------
Free energy:   -119.184405
Extrapolated:  -118.058771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37612    1.42482
  0   304     -0.36037    1.35819
  0   305     -0.33719    1.25327
  0   306     -0.29730    1.05935

  1   303     -0.29575    1.05163
  1   304     -0.25146    0.83185
  1   305     -0.24862    0.81810
  1   306     -0.24339    0.79295


Fermi level: -0.28541

No gap

Forces in eV/Ang:
  0 Pd   -0.19470    0.08350   -0.01976
  1 Au   -0.00001    0.17307   -0.46213
  2 Pd   -0.17411    0.11800   -0.03219
  3 Au   -0.00001    0.00956    0.27581
  4 Pd    0.01668   -0.13153    0.15021
  5 Pd    0.00030    0.11122    0.11378
  6 Pd    0.37884   -0.16400    0.00483
  7 Pd    0.00028    0.11853    0.07278
  8 Pd   -0.03943    0.02399   -0.18587
  9 Pd    0.00044   -0.11284   -0.02987
 10 Pd   -0.06453   -0.08828    0.10949
 11 Au   -0.00001   -0.17237   -0.45348
 12 Pd   -0.14691   -0.12175    0.22637
 13 Pd    0.00043   -0.00606    0.16614
 14 Pd    0.27586    0.13996   -0.11773
 15 Pd    0.00028   -0.14027    0.17586
 16 Pd   -0.05472    0.16734   -0.12458
 17 Pd    0.00030   -0.16610   -0.18938
 18 Pd   -0.02625   -0.02493    0.15064
 19 Au   -0.00001    0.30448    0.38226
 20 Au   -0.00002   -0.13107   -0.47699
 21 Pd    0.19537    0.08351   -0.01976
 22 Pd    0.00037   -0.00875    0.22311
 23 Pd    0.17495    0.11800   -0.03220
 24 Pd    0.00045    0.04384   -0.05149
 25 Pd   -0.01614   -0.13153    0.15021
 26 Au   -0.00001   -0.17088   -0.20800
 27 Pd   -0.37829   -0.16400    0.00484
 28 Pd    0.00028   -0.25763    0.06238
 29 Pd    0.04026    0.02397   -0.18587
 30 Au   -0.00001   -0.21515    0.50311
 31 Pd    0.06520   -0.08828    0.10950
 32 Au   -0.00001    0.01046   -0.30799
 33 Pd    0.14775   -0.12174    0.22638
 34 Pd    0.00043   -0.03302   -0.05358
 35 Pd   -0.27531    0.13996   -0.11773
 36 Pd    0.00028    0.11971   -0.15906
 37 Pd    0.05528    0.16734   -0.12458
 38 Au   -0.00001    0.37344    0.17602
 39 Pd    0.02711   -0.02491    0.15064
 40 Pd    0.00045    0.14516   -0.12011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968739    0.008350    9.998024    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993655    2.022754    9.953787    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970798    2.017247   12.002229    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993655    0.000956   12.033029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989878   -0.013153   14.025916    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993687    2.016569   14.022273    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.026093    1.989048   16.016825    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993684    0.011853   16.023621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984266    0.002399   18.003203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993700    1.994164   18.018803    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981757    4.002067   10.010949    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993655    5.999105    9.954652    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973518    6.004167   12.028085    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993700    4.010288   12.022061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015795    4.024890   13.999122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993684    6.002315   14.028481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982737    6.033076   16.003885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993687    3.994284   15.997404    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985584    4.008402   18.036853    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993655    6.046790   18.060016    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993655    3.997788   19.979537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.018641    0.008351    9.998024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982798    2.004572   10.022311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016599    2.017247   12.002228    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982807    0.004384   12.000299    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997490   -0.013153   14.025916    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982761    1.988360   13.990094    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.961275    1.989048   16.016826    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982790   -0.025763   16.022580    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003130    0.002397   18.003203    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982760    1.983932   18.072101    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005624    4.002066   10.010950    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982760    6.017388    9.969201    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013879    6.004168   12.028085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982805    4.007592   12.000089    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971573    4.024891   13.999121    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982790    6.028313   13.994989    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004632    6.033077   16.003884    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982761    4.048238   16.033944    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.001815    4.008404   18.036853    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982807    6.030858   18.009779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:20  -122.179848  -1.70
iter:   2 11:04:10  -149.057577  -1.42  -1.93
iter:   3 11:04:59  -120.768239  -2.01  -1.50
iter:   4 11:05:53  -118.456322  -2.40  -2.06
iter:   5 11:06:48  -118.362274  -3.29  -2.50
iter:   6 11:07:34  -118.366604c -3.32  -2.57
iter:   7 11:08:26  -118.270721c -3.80  -2.55
iter:   8 11:09:20  -118.234572c -3.51  -2.76
iter:   9 11:10:09  -118.231235c -4.27  -3.03
iter:  10 11:11:01  -118.228209c -4.75  -3.12
iter:  11 11:11:55  -118.227646c -4.75  -3.23
iter:  12 11:12:41  -118.229144c -5.00  -3.36
iter:  13 11:13:34  -118.229011c -5.23  -3.35
iter:  14 11:14:27  -118.227666c -5.71  -3.42
iter:  15 11:15:09  -118.227039c -5.31  -3.59
iter:  16 11:16:00  -118.226773c -5.61  -3.84
iter:  17 11:16:52  -118.226548c -6.12  -3.92
iter:  18 11:17:40  -118.226584c -6.39  -4.00c
iter:  19 11:18:33  -118.226583c -6.31  -4.04c
iter:  20 11:19:27  -118.226575c -6.80  -4.07c
iter:  21 11:20:14  -118.226591c -6.79  -4.12c
iter:  22 11:21:07  -118.226591c -6.96  -4.28c
iter:  23 11:22:00  -118.226580c -7.00  -4.36c
iter:  24 11:22:48  -118.226553c -7.17  -4.45c
iter:  25 11:23:42  -118.226565c -7.53c -4.55c

Converged after 25 iterations.

Dipole moment: (-6.514503, 0.626061, 0.102156) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -204.329199
Potential:      +30.522555
External:        +0.000000
XC:             +59.558102
Entropy (-ST):   -2.248032
Local:           -2.854006
--------------------------
Free energy:   -119.350581
Extrapolated:  -118.226565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37791    1.40766
  0   304     -0.36939    1.37154
  0   305     -0.34129    1.24466
  0   306     -0.30788    1.08248

  1   303     -0.30137    1.05007
  1   304     -0.25970    0.84308
  1   305     -0.25459    0.81824
  1   306     -0.24843    0.78863


Fermi level: -0.29135

No gap

Forces in eV/Ang:
  0 Pd   -0.00116    0.01642    0.06079
  1 Au    0.00020   -0.00013   -0.15767
  2 Pd    0.10475   -0.01410   -0.01904
  3 Au    0.00031    0.00550   -0.11006
  4 Pd    0.02373   -0.00845    0.02925
  5 Pd    0.00035   -0.03682   -0.09318
  6 Pd   -0.12780    0.04971    0.00603
  7 Pd    0.00027   -0.08330    0.02860
  8 Pd   -0.03700    0.01826   -0.05515
  9 Pd    0.00038   -0.10164    0.02409
 10 Pd   -0.02741   -0.00978    0.05759
 11 Au    0.00018   -0.00257   -0.10119
 12 Pd    0.00579    0.01900   -0.05985
 13 Pd    0.00038   -0.01510   -0.09372
 14 Pd   -0.06294   -0.02614    0.06328
 15 Pd    0.00037    0.03180    0.11042
 16 Pd    0.11600   -0.01041    0.02710
 17 Pd    0.00036    0.10113    0.15291
 18 Pd   -0.06556   -0.00348   -0.02994
 19 Au    0.00020    0.15309    0.08876
 20 Au    0.00009   -0.12859   -0.20410
 21 Pd    0.00126    0.01643    0.06077
 22 Pd    0.00029    0.00082    0.04700
 23 Pd   -0.10462   -0.01431   -0.01916
 24 Pd    0.00037   -0.08698   -0.04550
 25 Pd   -0.02319   -0.00854    0.02913
 26 Au    0.00027    0.09769    0.26203
 27 Pd    0.12758    0.04960    0.00609
 28 Pd    0.00025    0.10729   -0.00303
 29 Pd    0.03755    0.01805   -0.05513
 30 Au    0.00020   -0.04927    0.12324
 31 Pd    0.02777   -0.00983    0.05756
 32 Au    0.00018   -0.00761   -0.17309
 33 Pd   -0.00559    0.01919   -0.05996
 34 Pd    0.00037    0.07468    0.03228
 35 Pd    0.06300   -0.02603    0.06317
 36 Pd    0.00026   -0.02011   -0.06297
 37 Pd   -0.11551   -0.01036    0.02714
 38 Au    0.00026   -0.20731   -0.02301
 39 Pd    0.06593   -0.00330   -0.02977
 40 Pd    0.00038    0.10955    0.04576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.965213    0.011444   10.003718    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993675    2.025773    9.930025    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978156    2.017914   11.999773    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993686    0.001670   12.026925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992528   -0.016297   14.031454    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993727    2.014859   14.015007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.020032    1.991114   16.017509    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993716    0.005653   16.027737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979899    0.004633   17.994466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993746    1.982088   18.020672    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.977902    3.999549   10.018590    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993673    5.995830    9.936652    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971519    6.003921   12.026104    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993745    4.008681   12.015661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014374    4.024745   14.003346    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993726    6.003018   14.042532    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993303    6.034974   16.004394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993728    4.001422   16.009279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978610    4.007620   18.036518    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993675    6.067335   18.075532    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993664    3.982715   19.950902    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022189    0.011446   10.003716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982833    2.004501   10.030890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009270    2.017893   11.999760    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982852   -0.003491   11.994875    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994904   -0.016306   14.031442    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982787    1.995072   14.012485    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.967324    1.991103   16.017515    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982819   -0.019616   16.023372    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007567    0.004610   17.994469    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982780    1.975268   18.093160    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.009525    3.999543   10.018586    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982778    6.016815    9.946607    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015912    6.003941   12.026094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982849    4.014434   12.002358    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973009    4.024756   14.003335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982820    6.028412   13.985946    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994123    6.034979   16.004398    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982786    4.034183   16.034741    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008841    4.007640   18.036534    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982852    6.044285   18.012221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:01  -118.644996  -2.63
iter:   2 11:25:53  -123.416965  -2.33  -2.40
iter:   3 11:26:41  -118.460338  -2.76  -1.90
iter:   4 11:27:34  -118.278453  -3.52  -2.62
iter:   5 11:28:27  -118.273814c -4.28  -3.16
iter:   6 11:29:15  -118.269462c -4.60  -3.20
iter:   7 11:30:08  -118.270163c -4.81  -3.40
iter:   8 11:31:01  -118.267811c -5.19  -3.36
iter:   9 11:31:49  -118.267784c -5.64  -3.63
iter:  10 11:32:41  -118.268166c -5.73  -3.72
iter:  11 11:33:34  -118.268002c -5.85  -3.76
iter:  12 11:34:21  -118.267865c -6.12  -3.80
iter:  13 11:35:13  -118.267771c -6.41  -4.01c
iter:  14 11:36:05  -118.267700c -6.62  -4.17c
iter:  15 11:36:54  -118.267638c -6.50  -4.26c
iter:  16 11:37:45  -118.267574c -6.90  -4.25c
iter:  17 11:38:37  -118.267564c -7.32  -4.44c
iter:  18 11:39:28  -118.267540c -7.57c -4.47c

Converged after 18 iterations.

Dipole moment: (-6.442558, 0.779892, 0.104120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -206.317941
Potential:      +32.141218
External:        +0.000000
XC:             +59.841823
Entropy (-ST):   -2.243124
Local:           -2.811078
--------------------------
Free energy:   -119.389102
Extrapolated:  -118.267540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38154    1.40177
  0   304     -0.37311    1.36584
  0   305     -0.34738    1.24958
  0   306     -0.31488    1.09220

  1   303     -0.30417    1.03887
  1   304     -0.26286    0.83391
  1   305     -0.25843    0.81243
  1   306     -0.25088    0.77630


Fermi level: -0.29639

No gap

Forces in eV/Ang:
  0 Pd    0.01948    0.00035    0.02656
  1 Au    0.00015   -0.01520   -0.10107
  2 Pd    0.01758   -0.02511    0.04493
  3 Au    0.00015   -0.04644   -0.09240
  4 Pd    0.00121    0.02390   -0.02719
  5 Pd    0.00013   -0.00890    0.00420
  6 Pd   -0.01315    0.03052    0.02582
  7 Pd    0.00018    0.02912   -0.00533
  8 Pd   -0.02353    0.01949   -0.01333
  9 Pd    0.00021   -0.09982   -0.03837
 10 Pd   -0.01985    0.00592    0.01934
 11 Au    0.00016    0.01202   -0.03684
 12 Pd    0.05623    0.01885   -0.05964
 13 Pd    0.00021    0.03309   -0.04796
 14 Pd   -0.01157   -0.00778    0.02663
 15 Pd    0.00024    0.00702   -0.04032
 16 Pd   -0.01873   -0.05114    0.04714
 17 Pd    0.00017    0.01380    0.12024
 18 Pd   -0.06080    0.01754   -0.04885
 19 Au    0.00022    0.06513    0.08587
 20 Au    0.00013   -0.09555   -0.09669
 21 Pd   -0.01933    0.00036    0.02652
 22 Pd    0.00021    0.00929    0.03921
 23 Pd   -0.01691   -0.02515    0.04485
 24 Pd    0.00021    0.01631    0.04753
 25 Pd   -0.00060    0.02385   -0.02726
 26 Au    0.00008   -0.00520   -0.02974
 27 Pd    0.01360    0.03046    0.02585
 28 Pd    0.00021    0.01508   -0.02948
 29 Pd    0.02389    0.01926   -0.01324
 30 Au    0.00017   -0.01090    0.09487
 31 Pd    0.02018    0.00588    0.01936
 32 Au    0.00017   -0.01450   -0.11551
 33 Pd   -0.05583    0.01892   -0.05975
 34 Pd    0.00013    0.00190    0.03920
 35 Pd    0.01209   -0.00776    0.02650
 36 Pd    0.00019   -0.02006    0.06138
 37 Pd    0.01928   -0.05105    0.04730
 38 Au    0.00013    0.00677    0.04577
 39 Pd    0.06110    0.01772   -0.04875
 40 Pd    0.00027    0.03452   -0.02447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964838    0.013657   10.010270    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993707    2.026355    9.900126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983123    2.015481   12.004796    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993723   -0.004610   12.012522    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994155   -0.015380   14.031401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993768    2.013525   14.012794    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017848    1.995365   16.021617    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993761    0.007610   16.029566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974021    0.008745   17.986799    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993803    1.960782   18.015851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972629    3.998497   10.026019    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993705    5.994666    9.918988    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977569    6.005634   12.018143    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993801    4.012610   12.006728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013999    4.024567   14.008457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993784    6.003362   14.045046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995505    6.029758   16.010553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993775    4.005791   16.031233    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966134    4.009580   18.030389    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993716    6.089279   18.098513    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993687    3.960389   19.919078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022601    0.013661   10.010261    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982884    2.005743   10.042487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.004420    2.015443   12.004765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982908   -0.004770   11.998644    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993400   -0.015402   14.031373    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982812    1.996447   14.017917    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.969571    1.995341   16.021631    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982867   -0.016227   16.019966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013539    0.008679   17.986817    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982814    1.967775   18.121106    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.014875    3.998482   10.026016    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982811    6.014508    9.916331    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009945    6.005675   12.018112    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982894    4.017904   12.008771    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973472    4.024588   14.008421    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982866    6.026436   13.989114    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992033    6.029779   16.010582    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982818    4.030824   16.043036    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021393    4.009634   18.030429    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982917    6.057073   18.009038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:40:50  -119.436288  -2.53
iter:   2 11:41:38  -134.174830  -1.79  -2.16
iter:   3 11:42:30  -119.468215  -2.34  -1.65
iter:   4 11:43:23  -118.352115  -2.88  -2.26
iter:   5 11:44:11  -118.301496  -3.64  -2.90
iter:   6 11:45:03  -118.296209c -4.30  -3.15
iter:   7 11:45:57  -118.296476c -4.88  -3.29
iter:   8 11:46:45  -118.292805c -4.75  -3.24
iter:   9 11:47:39  -118.292644c -5.26  -3.54
iter:  10 11:48:33  -118.292434c -5.77  -3.66
iter:  11 11:49:22  -118.292490c -5.51  -3.74
iter:  12 11:50:16  -118.293029c -5.76  -3.84
iter:  13 11:51:10  -118.292502c -5.97  -3.72
iter:  14 11:51:58  -118.292167c -6.38  -3.84
iter:  15 11:52:51  -118.292051c -6.33  -4.14c
iter:  16 11:53:45  -118.292090c -6.62  -4.32c
iter:  17 11:54:33  -118.292045c -6.98  -4.29c
iter:  18 11:55:25  -118.292052c -7.02  -4.43c
iter:  19 11:56:19  -118.292034c -7.54c -4.62c

Converged after 19 iterations.

Dipole moment: (-6.323898, 0.219116, 0.102717) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -207.619504
Potential:      +33.134708
External:        +0.000000
XC:             +60.121829
Entropy (-ST):   -2.239294
Local:           -2.809420
--------------------------
Free energy:   -119.411681
Extrapolated:  -118.292034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38618    1.39505
  0   304     -0.37778    1.35904
  0   305     -0.35459    1.25411
  0   306     -0.32335    1.10326

  1   303     -0.30734    1.02357
  1   304     -0.26875    0.83222
  1   305     -0.26149    0.79715
  1   306     -0.25347    0.75904


Fermi level: -0.30263

No gap

Forces in eV/Ang:
  0 Pd   -0.00585    0.00060   -0.01247
  1 Au    0.00016   -0.00200   -0.00128
  2 Pd    0.02776   -0.00269    0.02346
  3 Au    0.00017    0.01132   -0.01802
  4 Pd    0.01101   -0.00296   -0.01747
  5 Pd    0.00024    0.02080    0.02822
  6 Pd   -0.00773    0.01404    0.00889
  7 Pd    0.00023   -0.00935   -0.04222
  8 Pd   -0.01794    0.00482    0.02214
  9 Pd    0.00010   -0.05229   -0.03086
 10 Pd   -0.00942   -0.00565   -0.00371
 11 Au    0.00015   -0.00063   -0.02579
 12 Pd   -0.01631    0.00004   -0.02340
 13 Pd    0.00017   -0.01062   -0.01184
 14 Pd    0.02772    0.00698    0.00933
 15 Pd    0.00025   -0.00911   -0.02943
 16 Pd   -0.00486   -0.00080    0.02168
 17 Pd    0.00017    0.00246    0.04542
 18 Pd   -0.01954    0.01645    0.00208
 19 Au    0.00015   -0.00051    0.03989
 20 Au    0.00016   -0.06404   -0.02319
 21 Pd    0.00618    0.00063   -0.01247
 22 Pd    0.00023    0.00465    0.03230
 23 Pd   -0.02719   -0.00269    0.02336
 24 Pd    0.00021   -0.03190    0.02370
 25 Pd   -0.01064   -0.00299   -0.01749
 26 Au    0.00023   -0.00744   -0.06734
 27 Pd    0.00834    0.01406    0.00891
 28 Pd    0.00026    0.01141   -0.03370
 29 Pd    0.01815    0.00471    0.02227
 30 Au    0.00013    0.01939    0.03918
 31 Pd    0.00970   -0.00567   -0.00370
 32 Au    0.00016    0.00700    0.00058
 33 Pd    0.01699    0.00003   -0.02340
 34 Pd    0.00016    0.02616    0.01988
 35 Pd   -0.02722    0.00699    0.00931
 36 Pd    0.00022   -0.00517    0.03689
 37 Pd    0.00527   -0.00080    0.02170
 38 Au    0.00014    0.01479    0.00509
 39 Pd    0.01952    0.01651    0.00213
 40 Pd    0.00023    0.00893   -0.00145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963218    0.014788   10.010890    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993738    2.026860    9.889322    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988936    2.014821   12.008586    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993759   -0.004299   12.006311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996424   -0.016215   14.030081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993816    2.015862   14.015043    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.015718    1.998336   16.023798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993807    0.005875   16.025018    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969617    0.010650   17.986556    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993837    1.947171   18.010957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.969558    3.997024   10.028438    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993734    5.993642    9.908431    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976201    6.005849   12.013200    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993844    4.011751   12.002360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017671    4.025574   14.011370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993836    6.002195   14.044069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996981    6.029007   16.014740    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993814    4.008050   16.043743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.959706    4.012056   18.029453    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993748    6.097485   18.111623    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993715    3.944480   19.904119    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024276    0.014795   10.010880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982932    2.006612   10.050887    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998715    2.014776   12.008536    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982955   -0.010563   12.001701    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991217   -0.016245   14.030045    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982852    1.996668   14.013460    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.971795    1.998309   16.023818    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982916   -0.013219   16.014902    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018001    0.010556   17.986595    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982842    1.967183   18.136187    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.018006    3.997004   10.028437    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982843    6.014875    9.906030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011427    6.005896   12.013162    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982933    4.023232   12.013121    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969889    4.025600   14.011324    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982910    6.025450   13.993127    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990646    6.029032   16.014777    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982848    4.030168   16.045774    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027844    4.012128   18.029507    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982970    6.063300   18.008451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:37  -118.321693  -3.09
iter:   2 11:58:32  -118.323012  -3.75  -2.99
iter:   3 11:59:22  -118.323880c -4.26  -3.05
iter:   4 12:00:16  -118.301476c -4.66  -3.00
iter:   5 12:01:10  -118.299043c -5.09  -3.37
iter:   6 12:01:57  -118.298417c -5.20  -3.59
iter:   7 12:02:51  -118.298386c -5.66  -3.78
iter:   8 12:03:45  -118.298287c -5.90  -3.88
iter:   9 12:04:32  -118.298351c -5.92  -4.04c
iter:  10 12:05:24  -118.298643c -6.24  -4.17c
iter:  11 12:06:17  -118.298335c -6.48  -3.84
iter:  12 12:07:05  -118.298353c -6.81  -4.30c
iter:  13 12:07:58  -118.298348c -6.88  -4.42c
iter:  14 12:08:53  -118.298332c -7.08  -4.62c
iter:  15 12:09:47  -118.298301c -7.41c -4.69c

Converged after 15 iterations.

Dipole moment: (-6.250847, 0.217610, 0.102053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -208.696469
Potential:      +34.035892
External:        +0.000000
XC:             +60.297953
Entropy (-ST):   -2.237099
Local:           -2.817128
--------------------------
Free energy:   -119.416851
Extrapolated:  -118.298301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38889    1.39331
  0   304     -0.37943    1.35257
  0   305     -0.35786    1.25480
  0   306     -0.32714    1.10653

  1   303     -0.30999    1.02121
  1   304     -0.27265    0.83597
  1   305     -0.26266    0.78781
  1   306     -0.25570    0.75483


Fermi level: -0.30575

No gap

Forces in eV/Ang:
  0 Pd   -0.00447    0.00215   -0.01872
  1 Au    0.00015    0.00075    0.02597
  2 Pd    0.00192    0.00357    0.00515
  3 Au    0.00023   -0.00560    0.00234
  4 Pd    0.00681   -0.00371   -0.01454
  5 Pd    0.00027    0.01227    0.02988
  6 Pd   -0.01271   -0.00303   -0.00450
  7 Pd    0.00022   -0.01487   -0.01712
  8 Pd   -0.00799    0.00082    0.01777
  9 Pd    0.00012   -0.02384   -0.02659
 10 Pd   -0.00016   -0.00460   -0.01342
 11 Au    0.00018   -0.00355   -0.00068
 12 Pd    0.00274   -0.00408   -0.00397
 13 Pd    0.00018    0.00792   -0.00540
 14 Pd    0.01417    0.01142    0.00133
 15 Pd    0.00019   -0.00931   -0.03300
 16 Pd   -0.00279    0.01144    0.00566
 17 Pd    0.00018    0.00364    0.01079
 18 Pd   -0.00476    0.00947    0.01669
 19 Au    0.00008   -0.01225    0.00800
 20 Au    0.00010   -0.04455    0.01442
 21 Pd    0.00483    0.00216   -0.01872
 22 Pd    0.00025   -0.00060    0.03594
 23 Pd   -0.00149    0.00361    0.00512
 24 Pd    0.00019   -0.00624    0.00811
 25 Pd   -0.00647   -0.00369   -0.01455
 26 Au    0.00023    0.00527   -0.04661
 27 Pd    0.01326   -0.00304   -0.00445
 28 Pd    0.00018    0.01535   -0.01366
 29 Pd    0.00819    0.00080    0.01784
 30 Au    0.00008    0.02347    0.00341
 31 Pd    0.00041   -0.00459   -0.01341
 32 Au    0.00018    0.00485    0.02457
 33 Pd   -0.00233   -0.00409   -0.00396
 34 Pd    0.00020    0.00160    0.01048
 35 Pd   -0.01380    0.01139    0.00134
 36 Pd    0.00023   -0.00734    0.02513
 37 Pd    0.00313    0.01145    0.00566
 38 Au    0.00013    0.00749   -0.02139
 39 Pd    0.00473    0.00946    0.01663
 40 Pd    0.00015   -0.00449   -0.00068

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.702    16.701   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.969    83.969   1.5% ||
Hamiltonian:                                16.125     0.085   0.0% |
 Atomic:                                     4.554     3.636   0.1% |
  XC Correction:                             0.918     0.918   0.0% |
 Calculate atomic Hamiltonians:              6.998     6.998   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.433     4.433   0.1% |
LCAO initialization:                        87.421     0.601   0.0% |
 LCAO eigensolver:                           7.437     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.365     0.365   0.0% |
  Potential matrix:                          6.945     6.945   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              77.479    77.479   1.4% ||
 Set positions (LCAO WFS):                   1.903     0.345   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.080     1.080   0.0% |
  ST tci:                                    0.364     0.364   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.708     0.708   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5480.341    49.166   0.9% |
 Davidson:                                4724.683   831.353  14.5% |-----|
  Apply H:                                 493.155   482.676   8.4% |--|
   HMM T:                                   10.479    10.479   0.2% |
  Subspace diag:                           836.328     0.034   0.0% |
   calc_h_matrix:                          630.484   131.959   2.3% ||
    Apply H:                               498.525   487.560   8.5% |--|
     HMM T:                                 10.965    10.965   0.2% |
   diagonalize:                             15.219    15.219   0.3% |
   rotate_psi:                             190.591   190.591   3.3% ||
  calc. matrices:                         1805.991   807.414  14.1% |-----|
   Apply H:                                998.577   977.646  17.1% |------|
    HMM T:                                  20.932    20.932   0.4% |
  diagonalize:                             452.151   452.151   7.9% |--|
  rotate_psi:                              305.704   305.704   5.3% |-|
 Density:                                  444.865     0.006   0.0% |
  Atomic density matrices:                   1.217     1.217   0.0% |
  Mix:                                     176.009   176.009   3.1% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          267.533   267.528   4.7% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              245.531     1.523   0.0% |
  Atomic:                                   32.109    13.841   0.2% |
   XC Correction:                           18.268    18.268   0.3% |
  Calculate atomic Hamiltonians:           137.464   137.464   2.4% ||
  Communicate:                               0.555     0.555   0.0% |
  Poisson:                                   0.937     0.937   0.0% |
  XC 3D grid:                               72.943    72.943   1.3% ||
 Orthonormalize:                            16.096     0.003   0.0% |
  calc_s_matrix:                             2.861     2.861   0.1% |
  inverse-cholesky:                          0.272     0.272   0.0% |
  projections:                               8.759     8.759   0.2% |
  rotate_psi_s:                              4.201     4.201   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.239    33.239   0.6% |
-------------------------------------------------------------------
Total:                                              5718.534 100.0%

Memory usage: 1021.78 MiB
Date: Mon Mar 27 12:10:06 2023
