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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 10:06:22 2023
Arch:   x86_64
Pid:    80445
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: 182.47 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        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:08:51  -152.867789
iter:   2 10:09:43  -144.282098  -1.28  -1.20
iter:   3 10:10:33  -159.671212  -1.40  -1.26
iter:   4 10:11:24  -136.270589  -1.50  -1.21
iter:   5 10:12:17  -125.716852  -0.66  -1.33
iter:   6 10:13:06  -121.861933  -1.73  -1.68
iter:   7 10:13:57  -120.577953  -2.23  -1.78
iter:   8 10:14:50  -120.135535  -1.88  -1.83
iter:   9 10:15:44  -118.430295  -2.54  -1.94
iter:  10 10:16:35  -118.193238  -2.77  -2.04
iter:  11 10:17:27  -117.966115  -2.82  -2.09
iter:  12 10:18:20  -117.781030  -3.17  -2.19
iter:  13 10:19:12  -117.689490c -2.90  -2.29
iter:  14 10:20:02  -117.797830c -3.27  -2.50
iter:  15 10:20:53  -117.638568c -3.78  -2.47
iter:  16 10:21:45  -117.614106c -3.72  -2.66
iter:  17 10:22:38  -117.607198c -4.26  -2.83
iter:  18 10:23:28  -117.603276c -3.86  -2.83
iter:  19 10:24:21  -117.599361c -4.45  -2.97
iter:  20 10:25:14  -117.598519c -4.75  -3.07
iter:  21 10:26:05  -117.626557c -4.34  -3.16
iter:  22 10:26:55  -117.594197c -4.95  -2.90
iter:  23 10:27:48  -117.593848c -5.50  -3.45
iter:  24 10:28:40  -117.593534c -5.73  -3.55
iter:  25 10:29:33  -117.593266c -5.61  -3.60
iter:  26 10:30:23  -117.593202c -5.61  -3.71
iter:  27 10:31:16  -117.593999c -5.74  -3.80
iter:  28 10:32:08  -117.593379c -6.01  -3.71
iter:  29 10:32:59  -117.593167c -5.97  -3.68
iter:  30 10:33:49  -117.593295c -6.74  -4.25c
iter:  31 10:34:42  -117.593228c -7.25  -4.28c
iter:  32 10:35:34  -117.593237c -7.21  -4.39c
iter:  33 10:36:24  -117.593228c -7.25  -4.45c
iter:  34 10:37:14  -117.593326c -7.16  -4.49c
iter:  35 10:38:06  -117.593221c -7.81c -4.48c

Converged after 35 iterations.

Dipole moment: (-5.203820, -0.064263, -0.004115) |e|*Ang

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

Kinetic:       -189.255478
Potential:      +18.396644
External:        +0.000000
XC:             +57.216922
Entropy (-ST):   -2.225545
Local:           -2.838537
--------------------------
Free energy:   -118.705994
Extrapolated:  -117.593221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35880    1.35410
  0   304     -0.34177    1.27751
  0   305     -0.31959    1.17237
  0   306     -0.29961    1.07406

  1   303     -0.32571    1.20190
  1   304     -0.30320    1.09188
  1   305     -0.28538    1.00305
  1   306     -0.27966    0.97447


Fermi level: -0.28477

No gap

Forces in eV/Ang:
  0 Pd    0.00585   -0.00196    0.23166
  1 Pd    0.07224   -0.20198    0.04273
  2 Pd    0.00609   -0.29333   -0.11014
  3 Pd   -0.11497    0.00654   -0.19787
  4 Pd    0.14163   -0.14337   -0.29391
  5 Pd   -0.01704    0.02939    0.01871
  6 Au    0.35430   -0.04392    0.07030
  7 Pd    0.14638    0.00048    0.30394
  8 Pd    0.11406   -0.00434    0.11197
  9 Pd    0.09605   -0.09082    0.07200
 10 Au   -0.19771   -0.00236   -0.44067
 11 Pd    0.08091    0.21133    0.06558
 12 Pd   -0.11751    0.29622    0.02627
 13 Au    0.21877   -0.00614    0.02913
 14 Pd    0.00935    0.12927   -0.14678
 15 Pd   -0.00462   -0.02023    0.01829
 16 Au    0.18650    0.04453   -0.10562
 17 Pd    0.26714   -0.00545    0.00976
 18 Pd    0.03878    0.00621    0.28309
 19 Pd    0.10396    0.10176    0.05131
 20 Au    0.00275   -0.00529   -0.56095
 21 Pd    0.00436   -0.00034    0.20189
 22 Pd   -0.08924   -0.07352    0.14057
 23 Pd    0.00592   -0.02026   -0.31601
 24 Pd    0.11104   -0.11080   -0.33493
 25 Au   -0.17442   -0.17996   -0.03469
 26 Au    0.01377    0.19024   -0.19532
 27 Pd   -0.23476    0.06159    0.13822
 28 Pd   -0.12259   -0.12089    0.06123
 29 Pd   -0.15492   -0.00217   -0.10902
 30 Au   -0.17667   -0.01873    0.48481
 31 Pd    0.14235    0.00223    0.09868
 32 Pd   -0.08643    0.06913    0.16343
 33 Pd    0.11220    0.02115   -0.18614
 34 Pd   -0.16346    0.11913   -0.07634
 35 Pd   -0.01455    0.13495    0.11383
 36 Pd    0.01749   -0.15352   -0.16898
 37 Pd   -0.11798   -0.07231    0.00860
 38 Pd   -0.24627    0.12523    0.04604
 39 Pd   -0.03717    0.00553    0.04696
 40 Au   -0.17082    0.01687    0.45760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988794   -0.000196   10.023166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000881    1.985250   10.004273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988819    1.976115   11.994434    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982160    0.000654   11.985661    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002373   -0.014337   13.981504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991953    2.008386   14.012766    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.023639    2.001055   16.023373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008295    0.000048   16.046737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999615   -0.000434   18.032987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003262    1.996365   18.028990    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.968439    4.010660    9.955933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001749    6.037476   10.006558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976459    6.045965   12.008074    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015534    4.010281   12.008360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989145    4.023822   13.996218    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993195    6.014320   14.012724    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006859    6.020796   16.005781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020371    4.010350   16.017319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992088    4.011517   18.050099    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004053    6.026519   18.026922    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993932    4.010367   19.971143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999541   -0.000034   10.020189    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973837    1.998095   10.014057    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999697    2.003422   11.973847    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993866   -0.011080   11.971954    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981662   -0.017996   14.007427    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984139    2.024472   13.991363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.975629    2.011607   16.030165    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970503   -0.012089   16.022466    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983612   -0.000217   18.010889    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.965094    2.003574   18.070271    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.013340    4.011118   10.009868    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974119    6.023256   10.016343    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010325    6.018458   11.986834    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966415    4.022809   11.997814    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997650    4.024390   14.022278    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984511    6.000990   13.993997    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987307    6.009112   16.017203    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958135    4.023418   16.020947    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995387    4.011449   18.026486    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.965680    6.018030   18.067550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:39:30  -124.580637  -1.57
iter:   2 10:40:21  -164.575883  -1.18  -1.82
iter:   3 10:41:13  -122.483135  -1.77  -1.41
iter:   4 10:42:07  -118.358146  -2.21  -1.99
iter:   5 10:43:00  -117.988219  -2.89  -2.33
iter:   6 10:43:49  -118.157261  -3.11  -2.47
iter:   7 10:44:40  -117.807062  -3.50  -2.37
iter:   8 10:45:33  -117.782653  -4.09  -2.74
iter:   9 10:46:26  -117.766826c -3.85  -2.86
iter:  10 10:47:15  -117.765776c -4.33  -3.06
iter:  11 10:48:07  -117.763956c -5.04  -3.16
iter:  12 10:49:00  -117.765864c -4.76  -3.23
iter:  13 10:49:54  -117.765395c -4.95  -3.18
iter:  14 10:50:45  -117.761724c -5.15  -3.31
iter:  15 10:51:35  -117.761596c -5.53  -3.52
iter:  16 10:52:29  -117.761426c -5.39  -3.68
iter:  17 10:53:23  -117.761118c -5.74  -3.82
iter:  18 10:54:13  -117.761176c -5.90  -3.91
iter:  19 10:55:04  -117.760704c -6.13  -3.93
iter:  20 10:55:57  -117.760939c -6.76  -3.96
iter:  21 10:56:51  -117.760807c -6.77  -4.11c
iter:  22 10:57:53  -117.760789c -6.68  -4.22c
iter:  23 10:58:45  -117.760792c -6.88  -4.36c
iter:  24 10:59:38  -117.760799c -7.06  -4.47c
iter:  25 11:00:32  -117.760945c -7.21  -4.60c
iter:  26 11:01:23  -117.760807c -7.71c -4.49c

Converged after 26 iterations.

Dipole moment: (-6.575577, 2.497373, -0.002701) |e|*Ang

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

Kinetic:       -194.756052
Potential:      +23.189191
External:        +0.000000
XC:             +57.774132
Entropy (-ST):   -2.235434
Local:           -2.850361
--------------------------
Free energy:   -118.878524
Extrapolated:  -117.760807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36081    1.35793
  0   304     -0.34172    1.27206
  0   305     -0.32268    1.18182
  0   306     -0.29403    1.04058

  1   303     -0.32881    1.21129
  1   304     -0.30108    1.07571
  1   305     -0.28204    0.98068
  1   306     -0.26956    0.91844


Fermi level: -0.28591

No gap

Forces in eV/Ang:
  0 Pd    0.01036   -0.01642   -0.00829
  1 Pd   -0.00229   -0.04429   -0.01586
  2 Pd    0.03293    0.07644   -0.08807
  3 Pd    0.05888   -0.00888   -0.01773
  4 Pd    0.00572    0.02080    0.00150
  5 Pd    0.03599   -0.01076   -0.07189
  6 Au   -0.11772    0.01794    0.04436
  7 Pd    0.04407   -0.02674    0.07898
  8 Pd   -0.01365   -0.02314    0.06980
  9 Pd    0.04957   -0.09782    0.10337
 10 Au   -0.02325    0.01238   -0.11101
 11 Pd    0.00237    0.04727    0.04289
 12 Pd    0.03765   -0.09322   -0.09474
 13 Au   -0.10054    0.01731   -0.13252
 14 Pd    0.01531    0.00153   -0.08978
 15 Pd    0.01728   -0.01034   -0.06814
 16 Au   -0.05644   -0.02280    0.10169
 17 Pd    0.02680    0.02841    0.04957
 18 Pd   -0.12625    0.02507   -0.00562
 19 Pd    0.03358    0.09529    0.02965
 20 Au    0.02509   -0.00001   -0.22120
 21 Pd   -0.00474   -0.01385    0.03401
 22 Pd   -0.02630   -0.02299    0.03239
 23 Pd    0.00974   -0.07102   -0.00240
 24 Pd   -0.07397    0.01747    0.00860
 25 Au    0.02897    0.03687   -0.09145
 26 Au   -0.01682   -0.05313    0.02498
 27 Pd    0.05449   -0.02795   -0.00098
 28 Pd    0.00940    0.02972    0.00145
 29 Pd   -0.04356   -0.01374    0.00315
 30 Au   -0.02336   -0.02145    0.16530
 31 Pd    0.05831    0.01616   -0.02795
 32 Pd   -0.02470    0.01903   -0.00889
 33 Pd   -0.01068    0.04511   -0.03092
 34 Pd    0.03769    0.01775   -0.07817
 35 Pd   -0.00382    0.02002   -0.00748
 36 Pd   -0.01071    0.00146   -0.03044
 37 Pd    0.02098    0.00635    0.04927
 38 Pd    0.02509   -0.01179    0.14621
 39 Pd    0.06846    0.01558    0.03398
 40 Au   -0.02132    0.02249    0.22039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990034   -0.002050   10.025753    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001720    1.977268   10.003157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992570    1.980168   11.982978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986963   -0.000234   11.980694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005153   -0.014196   13.977221    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995695    2.007636   14.005059    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.015921    2.002384   16.029368    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.015410   -0.002916   16.060118    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999825   -0.003072   18.042440    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010226    1.984118   18.041569    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.962861    4.012000    9.936922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003238    6.045930   10.012319    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978864    6.040090   11.997943    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.007674    4.012112   11.994074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990988    4.025950   13.984017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995045    6.012864   14.005428    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003410    6.018936   16.015483    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.027395    4.013425   16.022976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978644    4.014397   18.053762    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009359    6.038650   18.030995    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996762    4.010286   19.938065    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999080   -0.001579   10.027026    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969563    1.994427   10.019785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000869    1.995222   11.968794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987326   -0.010816   11.967838    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982241   -0.016624   13.996738    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982478    2.021447   13.991182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978130    2.009433   16.032149    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969691   -0.010616   16.023554    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.976426   -0.001777   18.009588    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.959822    2.000906   18.095984    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021977    4.012948   10.008256    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970065    6.026418   10.017829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010837    6.023792   11.980579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968129    4.026586   11.987970    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997005    4.028659   14.023170    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983585    5.998828   13.988055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987852    6.008722   16.022809    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957193    4.024005   16.037893    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002433    4.013264   18.030974    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.960723    6.020785   18.098973    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:02:47  -120.163407  -2.28
iter:   2 11:03:42  -139.470364  -1.60  -2.03
iter:   3 11:04:38  -119.522219  -2.13  -1.60
iter:   4 11:05:29  -117.936286  -2.69  -2.20
iter:   5 11:06:20  -117.832479  -3.45  -2.66
iter:   6 11:07:16  -117.846420c -4.04  -2.84
iter:   7 11:08:10  -117.802370c -4.37  -2.83
iter:   8 11:09:01  -117.799332c -4.59  -3.18
iter:   9 11:09:53  -117.797806c -4.77  -3.24
iter:  10 11:10:48  -117.795835c -5.33  -3.40
iter:  11 11:11:38  -117.795796c -5.68  -3.54
iter:  12 11:12:33  -117.795176c -5.50  -3.63
iter:  13 11:13:22  -117.795513c -5.87  -3.81
iter:  14 11:14:17  -117.795243c -6.22  -3.93
iter:  15 11:15:06  -117.795191c -6.17  -3.86
iter:  16 11:16:00  -117.795392c -6.41  -4.11c
iter:  17 11:16:55  -117.795137c -6.64  -4.13c
iter:  18 11:17:49  -117.795101c -6.74  -4.29c
iter:  19 11:18:43  -117.795000c -6.89  -4.39c
iter:  20 11:19:38  -117.795018c -7.57c -4.65c

Converged after 20 iterations.

Dipole moment: (-6.746504, 2.866590, -0.004140) |e|*Ang

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

Kinetic:       -196.877318
Potential:      +24.905466
External:        +0.000000
XC:             +58.138199
Entropy (-ST):   -2.234822
Local:           -2.843953
--------------------------
Free energy:   -118.912429
Extrapolated:  -117.795018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36223    1.35391
  0   304     -0.34538    1.27813
  0   305     -0.32654    1.18915
  0   306     -0.29410    1.02926

  1   303     -0.33120    1.21149
  1   304     -0.30118    1.06457
  1   305     -0.27944    0.95600
  1   306     -0.26668    0.89255


Fermi level: -0.28825

No gap

Forces in eV/Ang:
  0 Pd   -0.00805   -0.01271   -0.02616
  1 Pd    0.00318   -0.00711   -0.04389
  2 Pd   -0.00927    0.04422   -0.03047
  3 Pd   -0.00713   -0.00129    0.02557
  4 Pd    0.00769    0.00851    0.02275
  5 Pd   -0.00855    0.01175   -0.00276
  6 Au   -0.02571    0.01600    0.03121
  7 Pd   -0.03790    0.01112   -0.05453
  8 Pd   -0.03855   -0.00384    0.04108
  9 Pd   -0.00621   -0.06741    0.00766
 10 Au   -0.00688    0.00423   -0.09715
 11 Pd    0.00010    0.01149   -0.02193
 12 Pd    0.00623   -0.03250   -0.05454
 13 Au    0.00182   -0.01512   -0.10076
 14 Pd   -0.00904   -0.02467    0.01644
 15 Pd   -0.01007    0.00388   -0.00741
 16 Au   -0.04771   -0.00694    0.03579
 17 Pd   -0.04769   -0.01956    0.04815
 18 Pd   -0.08499    0.00285   -0.03563
 19 Pd   -0.00325    0.05303    0.01304
 20 Au    0.01022    0.01065   -0.07013
 21 Pd   -0.00084   -0.00855   -0.05390
 22 Pd   -0.00623   -0.01676   -0.01309
 23 Pd   -0.01028    0.05051    0.02606
 24 Pd    0.02742    0.01219    0.04192
 25 Au    0.01363    0.00193    0.02096
 26 Au    0.02126    0.02001    0.00760
 27 Pd    0.04873   -0.01251   -0.00302
 28 Pd    0.01845   -0.00568    0.03490
 29 Pd    0.03388   -0.00696    0.04931
 30 Au   -0.00933   -0.04999    0.10097
 31 Pd    0.01169    0.00407   -0.02607
 32 Pd   -0.00495    0.02396   -0.05095
 33 Pd   -0.02342   -0.03759    0.00896
 34 Pd    0.01814   -0.02929   -0.01309
 35 Pd    0.00934   -0.01430   -0.04969
 36 Pd    0.01573    0.00423    0.01534
 37 Pd    0.06253    0.02894    0.01034
 38 Pd    0.03105   -0.01090    0.05414
 39 Pd    0.07244    0.00169    0.00114
 40 Au   -0.01083    0.05813    0.13112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989417   -0.004657   10.024722    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003052    1.971508    9.996668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992800    1.986059   11.973100    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987041   -0.000734   11.980918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008437   -0.013961   13.976609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995855    2.009246   14.001662    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.011665    2.004917   16.036838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.013897   -0.002509   16.059907    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995172   -0.004733   18.053053    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012868    1.968716   18.048325    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958143    4.013141    9.911895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004452    6.052585   10.011971    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979881    6.035174   11.986122    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006347    4.010624   11.973899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990499    4.024197   13.980352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994308    6.012684   14.001521    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.996476    6.017502   16.023832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.025317    4.011805   16.032316    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961163    4.016026   18.052178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011811    6.052006   18.034915    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999411    4.011754   19.910339    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998803   -0.003447   10.023494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966266    1.989968   10.021255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999902    1.999044   11.968187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989448   -0.009760   11.969767    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.983166   -0.017109   13.995166    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984979    2.024509   13.990772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984471    2.007190   16.033535    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971129   -0.011727   16.029497    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.977264   -0.003434   18.015391    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.955029    1.992451   18.124615    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.028228    4.014299   10.004553    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967064    6.031679   10.012264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008482    6.020680   11.977962    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970249    4.024761   11.981510    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997986    4.029318   14.017181    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985612    5.997432   13.986615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996253    6.012219   16.026649    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.959493    4.023587   16.052958    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015507    4.014287   18.033311    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.955885    6.030440   18.134090    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:21:00  -118.613713  -2.47
iter:   2 11:21:55  -119.686485  -2.40  -2.24
iter:   3 11:22:49  -119.516669  -2.60  -2.12
iter:   4 11:23:44  -117.843693  -3.34  -2.13
iter:   5 11:24:38  -117.827670  -4.11  -3.00
iter:   6 11:25:33  -117.821227c -4.44  -3.10
iter:   7 11:26:27  -117.817244c -4.69  -3.22
iter:   8 11:27:22  -117.816947c -5.03  -3.38
iter:   9 11:28:17  -117.815839c -5.53  -3.50
iter:  10 11:29:12  -117.816971c -5.89  -3.59
iter:  11 11:30:07  -117.815980c -5.44  -3.56
iter:  12 11:31:00  -117.816019c -6.06  -3.86
iter:  13 11:31:54  -117.816036c -6.31  -3.97
iter:  14 11:32:48  -117.815813c -6.29  -4.09c
iter:  15 11:33:41  -117.816003c -6.55  -4.25c
iter:  16 11:34:35  -117.815619c -6.83  -4.12c
iter:  17 11:35:28  -117.815634c -6.98  -4.34c
iter:  18 11:36:21  -117.815613c -7.29  -4.43c
iter:  19 11:37:15  -117.815591c -7.30  -4.50c
iter:  20 11:38:09  -117.815623c -7.64c -4.59c

Converged after 20 iterations.

Dipole moment: (-6.501029, 3.238975, -0.008882) |e|*Ang

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

Kinetic:       -200.179283
Potential:      +27.629994
External:        +0.000000
XC:             +58.691983
Entropy (-ST):   -2.232131
Local:           -2.842251
--------------------------
Free energy:   -118.931689
Extrapolated:  -117.815623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36792    1.35904
  0   304     -0.35154    1.28568
  0   305     -0.33280    1.19755
  0   306     -0.29647    1.01849

  1   303     -0.33640    1.21477
  1   304     -0.30401    1.05615
  1   305     -0.27918    0.93215
  1   306     -0.26725    0.87310


Fermi level: -0.29277

No gap

Forces in eV/Ang:
  0 Pd   -0.00928    0.00459   -0.02860
  1 Pd   -0.00027    0.00017   -0.04084
  2 Pd   -0.00052    0.02020   -0.00021
  3 Pd   -0.01018    0.01808    0.02176
  4 Pd   -0.01541    0.00324    0.02328
  5 Pd   -0.01573    0.03313    0.01984
  6 Au   -0.01000   -0.01885    0.02059
  7 Pd   -0.03288    0.00651   -0.06156
  8 Pd   -0.02499    0.00520    0.01590
  9 Pd   -0.01604   -0.02123   -0.03684
 10 Au   -0.00485   -0.00122   -0.05378
 11 Pd   -0.00328   -0.00765   -0.05308
 12 Pd   -0.00698   -0.02518    0.00311
 13 Au   -0.02061   -0.01026   -0.01330
 14 Pd    0.02213    0.00394    0.03219
 15 Pd   -0.01917   -0.03764    0.02764
 16 Au   -0.01490    0.00980    0.00250
 17 Pd   -0.00690    0.00069    0.01921
 18 Pd   -0.02987   -0.00287    0.00285
 19 Pd   -0.01566    0.01284   -0.02803
 20 Au   -0.00951    0.00770    0.01478
 21 Pd    0.00593    0.00520   -0.02622
 22 Pd    0.00543   -0.00888   -0.03084
 23 Pd   -0.00888    0.01563    0.02367
 24 Pd    0.01438   -0.00316    0.03797
 25 Au    0.02114    0.00482    0.03311
 26 Au    0.01906    0.00317    0.02047
 27 Pd    0.02148    0.00484    0.00669
 28 Pd    0.02073    0.00587    0.02435
 29 Pd    0.02992    0.00397    0.03605
 30 Au    0.00584   -0.04312    0.03832
 31 Pd    0.00089   -0.00122   -0.04086
 32 Pd    0.00310    0.00986   -0.03267
 33 Pd    0.00734   -0.01425    0.02380
 34 Pd    0.03045   -0.00281   -0.01083
 35 Pd   -0.01226   -0.00668    0.01084
 36 Pd    0.02068    0.00027    0.01641
 37 Pd    0.02335   -0.00696   -0.00202
 38 Pd   -0.00623   -0.00150   -0.01118
 39 Pd    0.03467   -0.00399   -0.02411
 40 Au    0.00565    0.04027    0.05296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988197   -0.004949   10.021200    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003554    1.968567    9.989298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993438    1.990624   11.968647    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986336    0.001529   11.982922    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007697   -0.013593   13.978639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994323    2.014157   14.002325    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008342    2.003056   16.042584    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010350   -0.002018   16.053924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990759   -0.004857   18.059525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012562    1.959917   18.047020    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.955166    4.013467    9.894720    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004629    6.054782   10.005546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979424    6.029829   11.982066    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.002047    4.009152   11.964876    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993808    4.024855   13.981710    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991771    6.007106   14.003226    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992388    6.018265   16.027694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.025391    4.012048   16.038178    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950614    4.016513   18.053166    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011235    6.059146   18.032680    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999196    4.013153   19.899537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999493   -0.003426   10.020421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965409    1.986964   10.018444    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998645    2.000679   11.970112    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990949   -0.010036   11.974426    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.986236   -0.016518   13.997533    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.987955    2.025363   13.993281    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989120    2.007036   16.035298    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974081   -0.011051   16.034550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.980217   -0.003540   18.021436    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.953606    1.983963   18.141685    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031476    4.014764    9.997812    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965993    6.034916   10.006843    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009174    6.018909   11.979377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975109    4.024733   11.976691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996375    4.029434   14.017580    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.988836    5.996592   13.987347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001442    6.011913   16.028246    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958713    4.023525   16.057910    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024590    4.014290   18.031321    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.954487    6.038825   18.155682    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:39:29  -118.067493  -2.91
iter:   2 11:40:23  -120.008613  -2.70  -2.51
iter:   3 11:41:16  -118.002623  -2.99  -2.09
iter:   4 11:42:09  -117.835762  -3.85  -2.61
iter:   5 11:43:03  -117.830438c -4.40  -3.19
iter:   6 11:43:57  -117.826613c -4.91  -3.21
iter:   7 11:44:50  -117.824537c -5.01  -3.49
iter:   8 11:45:44  -117.824326c -5.59  -3.65
iter:   9 11:46:38  -117.824934c -5.95  -3.73
iter:  10 11:47:33  -117.824266c -6.13  -3.80
iter:  11 11:48:27  -117.824442c -6.13  -3.85
iter:  12 11:49:21  -117.824440c -6.43  -4.14c
iter:  13 11:50:16  -117.824380c -6.86  -4.26c
iter:  14 11:51:10  -117.824263c -6.69  -4.36c
iter:  15 11:52:04  -117.824183c -7.04  -4.56c
iter:  16 11:52:58  -117.824341c -7.45c -4.65c

Converged after 16 iterations.

Dipole moment: (-6.159809, 3.070362, -0.008137) |e|*Ang

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

Kinetic:       -202.974906
Potential:      +29.974715
External:        +0.000000
XC:             +59.135471
Entropy (-ST):   -2.229376
Local:           -2.844933
--------------------------
Free energy:   -118.939029
Extrapolated:  -117.824341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37316    1.36715
  0   304     -0.35616    1.29143
  0   305     -0.33688    1.20094
  0   306     -0.29911    1.01486

  1   303     -0.34063    1.21888
  1   304     -0.30738    1.05615
  1   305     -0.28047    0.92180
  1   306     -0.26964    0.86830


Fermi level: -0.29614

No gap

Forces in eV/Ang:
  0 Pd   -0.00726    0.00315   -0.01754
  1 Pd    0.00332    0.00182   -0.03685
  2 Pd   -0.00907   -0.00501   -0.00387
  3 Pd   -0.00948   -0.00429    0.00774
  4 Pd   -0.00372   -0.00028   -0.00748
  5 Pd   -0.00760    0.01369    0.02132
  6 Au   -0.00231    0.00347    0.01120
  7 Pd    0.00421   -0.00005   -0.03152
  8 Pd   -0.00135    0.00011    0.01768
  9 Pd   -0.00860    0.00705   -0.02978
 10 Au    0.00204   -0.00320   -0.03349
 11 Pd    0.00158   -0.00423   -0.03870
 12 Pd    0.00253    0.01042   -0.00673
 13 Au    0.01163    0.00427   -0.01559
 14 Pd    0.00014   -0.00841    0.03368
 15 Pd    0.00470   -0.00332    0.00922
 16 Au   -0.01177    0.00134    0.01018
 17 Pd   -0.01104   -0.00624    0.02336
 18 Pd   -0.01314   -0.00360    0.00889
 19 Pd   -0.00882   -0.00334   -0.02708
 20 Au   -0.00579    0.00307    0.00509
 21 Pd    0.00578    0.00451   -0.01156
 22 Pd   -0.00002   -0.01117   -0.02883
 23 Pd    0.00347    0.01642    0.00219
 24 Pd    0.01388   -0.00060    0.00213
 25 Au   -0.00629   -0.00595    0.02214
 26 Au    0.01111    0.02010   -0.00272
 27 Pd    0.00675   -0.00725    0.01367
 28 Pd   -0.00541   -0.00438    0.02288
 29 Pd   -0.00256    0.00031    0.00693
 30 Au    0.00882   -0.01250    0.00693
 31 Pd   -0.00711   -0.00338   -0.02539
 32 Pd    0.00028    0.01249   -0.02660
 33 Pd   -0.00556   -0.01081    0.00470
 34 Pd    0.00474   -0.00928   -0.00428
 35 Pd    0.00338   -0.00875   -0.00813
 36 Pd    0.00659   -0.00835    0.00757
 37 Pd    0.01394    0.01288    0.00776
 38 Pd    0.00445    0.00114   -0.00496
 39 Pd    0.00472   -0.00364   -0.00362
 40 Au    0.00865    0.01125    0.00452

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.774    16.774   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.166    83.166   1.3% ||
Hamiltonian:                                12.050     0.059   0.0% |
 Atomic:                                     2.770     1.841   0.0% |
  XC Correction:                             0.930     0.930   0.0% |
 Calculate atomic Hamiltonians:              5.771     5.771   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.407     3.407   0.1% |
LCAO initialization:                        74.016     0.505   0.0% |
 LCAO eigensolver:                           7.367     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.400     0.400   0.0% |
  Potential matrix:                          6.849     6.849   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              64.542    64.542   1.0% |
 Set positions (LCAO WFS):                   1.602     0.330   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.888     0.888   0.0% |
  ST tci:                                    0.294     0.294   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.609     0.609   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6194.444   424.009   6.6% |--|
 Davidson:                                5052.052  1079.819  16.8% |------|
  Apply H:                                 472.989   462.512   7.2% |--|
   HMM T:                                   10.477    10.477   0.2% |
  Subspace diag:                           842.729     0.033   0.0% |
   calc_h_matrix:                          595.434   142.269   2.2% ||
    Apply H:                               453.166   442.421   6.9% |--|
     HMM T:                                 10.745    10.745   0.2% |
   diagonalize:                             20.061    20.061   0.3% |
   rotate_psi:                             227.200   227.200   3.5% ||
  calc. matrices:                         1793.755   887.390  13.8% |-----|
   Apply H:                                906.365   886.082  13.8% |-----|
    HMM T:                                  20.283    20.283   0.3% |
  diagonalize:                             420.559   420.559   6.6% |--|
  rotate_psi:                              442.201   442.201   6.9% |--|
 Density:                                  422.936     0.007   0.0% |
  Atomic density matrices:                   2.156     2.156   0.0% |
  Mix:                                     158.119   158.119   2.5% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          262.538   262.530   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              276.301     1.300   0.0% |
  Atomic:                                   70.757    49.800   0.8% |
   XC Correction:                           20.957    20.957   0.3% |
  Calculate atomic Hamiltonians:           128.366   128.366   2.0% ||
  Communicate:                               0.451     0.451   0.0% |
  Poisson:                                   0.883     0.883   0.0% |
  XC 3D grid:                               74.545    74.545   1.2% |
 Orthonormalize:                            19.146     0.002   0.0% |
  calc_s_matrix:                             2.971     2.971   0.0% |
  inverse-cholesky:                          0.301     0.301   0.0% |
  projections:                              10.878    10.878   0.2% |
  rotate_psi_s:                              4.994     4.994   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.144    33.144   0.5% |
-------------------------------------------------------------------
Total:                                              6414.232 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:53:16 2023
