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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 10:23:54 2023
Arch:   x86_64
Pid:    74640
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: 183.98 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        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Au Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 10:26:26  -151.846297
iter:   2 10:27:17  -143.387349  -1.28  -1.20
iter:   3 10:28:10  -156.884653  -1.42  -1.27
iter:   4 10:29:04  -136.531067  -1.48  -1.21
iter:   5 10:29:55  -125.576649  -0.65  -1.32
iter:   6 10:30:48  -121.558108  -1.72  -1.69
iter:   7 10:31:36  -119.668500  -2.26  -1.80
iter:   8 10:32:29  -119.486180  -1.93  -1.86
iter:   9 10:33:20  -118.038668  -2.62  -1.94
iter:  10 10:34:12  -117.949800  -2.66  -2.04
iter:  11 10:35:05  -117.683553  -2.82  -2.10
iter:  12 10:35:54  -117.482800  -3.18  -2.21
iter:  13 10:36:47  -117.359521  -2.99  -2.32
iter:  14 10:37:39  -117.300040c -3.28  -2.53
iter:  15 10:38:31  -117.277383c -3.98  -2.71
iter:  16 10:39:22  -117.267705c -4.11  -2.78
iter:  17 10:40:13  -117.257297c -3.78  -2.82
iter:  18 10:41:06  -117.264795c -4.29  -3.03
iter:  19 10:41:55  -117.251463c -4.67  -2.97
iter:  20 10:42:49  -117.251966c -5.14  -3.34
iter:  21 10:43:40  -117.251277c -5.18  -3.49
iter:  22 10:44:32  -117.251120c -5.66  -3.60
iter:  23 10:45:23  -117.250647c -6.02  -3.65
iter:  24 10:46:07  -117.250459c -5.62  -3.69
iter:  25 10:46:56  -117.250661c -6.54  -3.75
iter:  26 10:47:47  -117.250568c -6.39  -3.80
iter:  27 10:48:38  -117.250995c -6.20  -3.79
iter:  28 10:49:29  -117.250787c -6.60  -3.89
iter:  29 10:50:21  -117.250902c -6.57  -3.92
iter:  30 10:51:11  -117.250695c -6.34  -4.04c
iter:  31 10:52:04  -117.250515c -6.25  -4.19c
iter:  32 10:52:53  -117.250610c -7.20  -4.43c
iter:  33 10:53:45  -117.250515c -7.17  -4.48c
iter:  34 10:54:37  -117.250602c -7.28  -4.58c
iter:  35 10:55:29  -117.250565c -7.80c -4.67c

Converged after 35 iterations.

Dipole moment: (-3.229613, -0.176410, 0.066586) |e|*Ang

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

Kinetic:       -184.904325
Potential:      +15.903075
External:        +0.000000
XC:             +55.709504
Entropy (-ST):   -2.174079
Local:           -2.871780
--------------------------
Free energy:   -118.337605
Extrapolated:  -117.250565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34135    1.48567
  0   304     -0.32030    1.40127
  0   305     -0.28871    1.26102
  0   306     -0.27124    1.17793

  1   303     -0.28568    1.24686
  1   304     -0.26979    1.17091
  1   305     -0.24266    1.03693
  1   306     -0.22285    0.93798


Fermi level: -0.23527

No gap

Forces in eV/Ang:
  0 Pd   -0.04126    0.09066    0.05424
  1 Pd   -0.12214    0.10869   -0.02109
  2 Pd   -0.10527    0.10968   -0.10949
  3 Au   -0.16668    0.00809   -0.30232
  4 Pd   -0.14115    0.00894   -0.11734
  5 Pd   -0.12540    0.14918   -0.03365
  6 Au    0.15309    0.13009    0.10137
  7 Pd    0.00675   -0.14033    0.33282
  8 Pd    0.09270   -0.12075    0.02110
  9 Pd   -0.10913   -0.20510    0.26061
 10 Pd    0.09792   -0.09472    0.19266
 11 Pd    0.01176   -0.13264    0.06987
 12 Pd   -0.08058   -0.11035   -0.06809
 13 Pd   -0.12635   -0.00132   -0.23404
 14 Pd   -0.15188   -0.01281   -0.14740
 15 Au    0.00699   -0.17786    0.18893
 16 Pd   -0.03352   -0.06919    0.15030
 17 Pd   -0.16956    0.11440   -0.01599
 18 Pd   -0.14035    0.10893    0.09224
 19 Pd   -0.11189    0.24561    0.01244
 20 Au   -0.11822   -0.01211   -0.47178
 21 Pd    0.04472   -0.04384   -0.07352
 22 Pd    0.13454    0.00420    0.12199
 23 Au    0.15425    0.16007   -0.15067
 24 Pd    0.11672    0.04061   -0.00016
 25 Pd    0.13368   -0.11077    0.01127
 26 Pd    0.13076    0.12395   -0.28019
 27 Au   -0.14817   -0.05728   -0.04843
 28 Au    0.00601   -0.33286    0.13190
 29 Pd   -0.09425   -0.13451    0.01793
 30 Pd    0.10702    0.00184    0.17618
 31 Pd   -0.08596    0.03909    0.06611
 32 Au   -0.01143    0.00253   -0.32178
 33 Pd    0.08603   -0.11298   -0.07747
 34 Pd    0.11023   -0.04028    0.03957
 35 Pd    0.12754    0.12446   -0.01739
 36 Pd   -0.00871   -0.13681   -0.14948
 37 Pd    0.04692    0.06304    0.06069
 38 Pd    0.13382    0.24604    0.04304
 39 Au    0.30357    0.16653    0.56607
 40 Pd    0.09881    0.00055   -0.05701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984083    0.009066   10.005424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981442    2.016317    9.997891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977682    2.016416   11.994498    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976989    0.000809   11.975216    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974094    0.000894   13.999161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981117    2.020366   14.007530    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003518    2.018456   16.026480    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994332   -0.014033   16.049624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997480   -0.012075   18.023899    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982744    1.984938   18.047851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998002    4.001423   10.019266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994832    6.003078   10.006987    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980151    6.005307   11.998639    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981021    4.010763   11.982044    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973021    4.009613   13.996155    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994356    5.998556   14.029787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984858    6.009423   16.031372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976701    4.022335   16.014743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974174    4.021788   18.031014    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982468    6.040903   18.023034    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.981834    4.009684   19.980059    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003576   -0.004384    9.992648    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996215    2.005868   10.012199    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.014529    2.021455   11.990381    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994434    0.004061   12.005431    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012472   -0.011077   14.012021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995837    2.017843   13.982876    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984287    1.999720   16.011499    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983363   -0.033286   16.029532    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989679   -0.013451   18.023583    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993464    2.005631   18.039408    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990507    4.014804   10.006611    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981619    6.016595    9.967822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007707    6.005044   11.997701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993785    4.006866   12.009404    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011858    4.023341   14.009155    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981891    6.002661   13.995947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003796    6.022646   16.022411    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996144    4.035498   16.020646    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.029461    4.027547   18.078396    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992643    6.016398   18.016089    ( 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 10:56:49  -121.464076  -1.70
iter:   2 10:57:40  -140.467146  -1.48  -1.93
iter:   3 10:58:32  -119.398240  -2.01  -1.57
iter:   4 10:59:22  -117.696213  -2.50  -2.12
iter:   5 11:00:14  -117.539743  -3.18  -2.46
iter:   6 11:01:06  -117.601375c -3.29  -2.56
iter:   7 11:01:59  -117.417993c -3.83  -2.51
iter:   8 11:02:50  -117.408424c -4.26  -2.91
iter:   9 11:03:44  -117.401124c -4.04  -3.00
iter:  10 11:04:36  -117.401616c -4.68  -3.18
iter:  11 11:05:29  -117.399717c -4.90  -3.25
iter:  12 11:06:21  -117.399610c -4.98  -3.35
iter:  13 11:07:15  -117.400332c -5.38  -3.49
iter:  14 11:08:09  -117.399794c -5.64  -3.55
iter:  15 11:09:01  -117.399300c -5.39  -3.58
iter:  16 11:09:53  -117.398960c -5.75  -3.81
iter:  17 11:10:47  -117.399018c -5.68  -3.88
iter:  18 11:11:40  -117.398808c -6.45  -3.95
iter:  19 11:12:33  -117.398700c -6.54  -4.11c
iter:  20 11:13:26  -117.398922c -6.85  -4.23c
iter:  21 11:14:19  -117.398743c -6.74  -4.20c
iter:  22 11:15:06  -117.398756c -7.20  -4.53c
iter:  23 11:15:56  -117.398730c -7.26  -4.59c
iter:  24 11:16:51  -117.398761c -7.71c -4.65c

Converged after 24 iterations.

Dipole moment: (-1.874940, 3.161558, 0.064725) |e|*Ang

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

Kinetic:       -190.228737
Potential:      +20.526269
External:        +0.000000
XC:             +56.279221
Entropy (-ST):   -2.176511
Local:           -2.887258
--------------------------
Free energy:   -118.487017
Extrapolated:  -117.398761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33661    1.45804
  0   304     -0.32005    1.39018
  0   305     -0.29120    1.26155
  0   306     -0.26918    1.15635

  1   303     -0.28719    1.24276
  1   304     -0.27469    1.18310
  1   305     -0.24544    1.03893
  1   306     -0.22754    0.94950


Fermi level: -0.23765

No gap

Forces in eV/Ang:
  0 Pd   -0.07105    0.02533   -0.03330
  1 Pd   -0.04600    0.05495   -0.05839
  2 Pd    0.02487    0.01084   -0.02391
  3 Au    0.04613   -0.00658    0.03271
  4 Pd    0.01090   -0.01242    0.00728
  5 Pd   -0.00523   -0.00370   -0.10982
  6 Au   -0.06045   -0.04551    0.04022
  7 Pd   -0.04290   -0.03486    0.02047
  8 Pd   -0.00398   -0.03753    0.06452
  9 Pd   -0.00000   -0.09459    0.12521
 10 Pd    0.00454   -0.02222    0.02674
 11 Pd    0.00025   -0.07636   -0.00008
 12 Pd   -0.03383   -0.01059   -0.04575
 13 Pd   -0.01011    0.00876   -0.00816
 14 Pd   -0.03911    0.01641   -0.05583
 15 Au   -0.03242    0.06178   -0.05394
 16 Pd    0.01651   -0.01414   -0.00905
 17 Pd    0.06603    0.01364    0.18741
 18 Pd   -0.12246    0.05834    0.07473
 19 Pd   -0.03263    0.08142    0.03961
 20 Au   -0.13207    0.01414   -0.24416
 21 Pd    0.03909   -0.01775   -0.01464
 22 Pd    0.08034    0.01496    0.00452
 23 Au   -0.07595   -0.03609   -0.01117
 24 Pd    0.00146   -0.06400   -0.06186
 25 Pd   -0.02989   -0.00402   -0.10732
 26 Pd    0.02655   -0.01315    0.09118
 27 Au    0.03472    0.10353    0.07390
 28 Au    0.06224    0.10555   -0.00429
 29 Pd   -0.00069   -0.04801    0.06025
 30 Pd    0.04202   -0.04087   -0.00301
 31 Pd   -0.00920    0.04096   -0.01308
 32 Au    0.01402   -0.02119   -0.20485
 33 Pd    0.01381    0.01015   -0.04078
 34 Pd    0.02157    0.08713   -0.11146
 35 Pd    0.03293   -0.00111    0.02140
 36 Pd    0.02351   -0.02776   -0.08748
 37 Pd   -0.02351   -0.09932    0.09395
 38 Pd   -0.03802   -0.02574    0.05440
 39 Au    0.18452    0.03322    0.18291
 40 Pd    0.07318    0.01229    0.10226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974544    0.014377   10.002805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972865    2.025626    9.990374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978008    2.020473   11.988883    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.978314    0.000225   11.971524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971847   -0.000368   13.997080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977336    2.023676   13.993545    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000137    2.016284   16.033842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989369   -0.021735   16.060446    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999335   -0.019603   18.032149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979997    1.968460   18.069387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001009    3.996381   10.027312    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995157    5.990605   10.008735    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974076    6.001263   11.991452    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976634    4.011777   11.975179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.964520    4.011254   13.985768    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.990653    6.001473   14.028087    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985990    6.005991   16.034070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980335    4.026845   16.036763    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955991    4.031508   18.042275    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975749    6.056824   18.028086    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.963059    4.011072   19.938978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009378   -0.007611    9.989046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009212    2.007764   10.015809    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.009323    2.021164   11.985254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997545   -0.002575   11.998026    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012259   -0.014344   13.999464    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002304    2.019388   13.986736    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984714    2.010666   16.019123    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.990961   -0.029032   16.032337    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987225   -0.022579   18.031242    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001183    2.000788   18.043481    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987244    4.020688   10.006710    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983009    6.014123    9.935219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011523    6.003417   11.990873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999139    4.016277   11.997064    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.019007    4.026340   14.011278    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984484    5.995897   13.981719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002164    6.012348   16.035178    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994962    4.038609   16.028238    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.059175    4.035712   18.114521    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.003885    6.017882   18.026890    ( 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 11:18:12  -119.189707  -2.12
iter:   2 11:19:07  -120.835348  -2.08  -2.09
iter:   3 11:20:02  -120.105946  -2.33  -2.02
iter:   4 11:20:57  -117.524193  -3.04  -2.04
iter:   5 11:21:51  -117.470800  -3.64  -2.80
iter:   6 11:22:45  -117.455763c -4.10  -2.92
iter:   7 11:23:40  -117.450442c -4.50  -3.12
iter:   8 11:24:34  -117.449565c -4.56  -3.19
iter:   9 11:25:28  -117.446873c -5.07  -3.30
iter:  10 11:26:23  -117.447451c -5.51  -3.39
iter:  11 11:27:17  -117.446743c -5.15  -3.46
iter:  12 11:28:12  -117.446881c -5.75  -3.71
iter:  13 11:29:06  -117.446784c -6.12  -3.79
iter:  14 11:30:00  -117.446334c -5.86  -3.86
iter:  15 11:30:55  -117.446670c -6.23  -4.04c
iter:  16 11:31:49  -117.446201c -6.58  -4.04c
iter:  17 11:32:44  -117.446294c -6.66  -4.15c
iter:  18 11:33:38  -117.446273c -6.88  -4.30c
iter:  19 11:34:32  -117.446265c -7.17  -4.41c
iter:  20 11:35:26  -117.446273c -7.16  -4.49c
iter:  21 11:36:21  -117.446219c -7.52c -4.59c

Converged after 21 iterations.

Dipole moment: (-0.931262, 4.521497, 0.058676) |e|*Ang

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

Kinetic:       -193.064528
Potential:      +22.821424
External:        +0.000000
XC:             +56.773374
Entropy (-ST):   -2.173907
Local:           -2.889535
--------------------------
Free energy:   -118.533172
Extrapolated:  -117.446219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33695    1.44270
  0   304     -0.32214    1.38126
  0   305     -0.29508    1.26008
  0   306     -0.27346    1.15682

  1   303     -0.29159    1.24374
  1   304     -0.28019    1.18946
  1   305     -0.25066    1.04407
  1   306     -0.23203    0.95102


Fermi level: -0.24184

No gap

Forces in eV/Ang:
  0 Pd   -0.00982   -0.01230   -0.02546
  1 Pd   -0.00189   -0.00563   -0.04304
  2 Pd    0.01514   -0.05172    0.03638
  3 Au    0.00063   -0.02345   -0.02613
  4 Pd    0.02712   -0.00534   -0.00047
  5 Pd    0.01199    0.00972    0.04928
  6 Au    0.06052    0.02825    0.01403
  7 Pd    0.03257    0.06134   -0.07915
  8 Pd   -0.03274   -0.00372    0.07572
  9 Pd    0.02189   -0.06905   -0.01143
 10 Pd   -0.02146    0.01874   -0.06415
 11 Pd   -0.01626   -0.00106   -0.01385
 12 Pd    0.01329    0.05995   -0.05996
 13 Pd    0.04679    0.02262    0.07509
 14 Pd    0.04807   -0.00269    0.05489
 15 Au    0.00330   -0.00642   -0.02535
 16 Pd   -0.00898   -0.01482   -0.04777
 17 Pd    0.03343   -0.04885    0.12033
 18 Pd   -0.10582    0.00011   -0.01146
 19 Pd    0.00411    0.01064    0.03928
 20 Au   -0.09520    0.03490   -0.04406
 21 Pd    0.01551   -0.00012   -0.00476
 22 Pd   -0.00062    0.01946   -0.00779
 23 Au    0.01372   -0.00381   -0.00630
 24 Pd   -0.02208   -0.02252   -0.04261
 25 Pd    0.00023    0.01826    0.03641
 26 Pd   -0.04623   -0.02174    0.02743
 27 Au   -0.02740    0.00683    0.06746
 28 Au   -0.06891    0.01490   -0.03954
 29 Pd    0.04574   -0.00236    0.01255
 30 Pd    0.00429   -0.04817    0.01634
 31 Pd    0.01996    0.00114   -0.02480
 32 Au    0.01653   -0.01615   -0.13831
 33 Pd   -0.00020    0.01119   -0.03368
 34 Pd   -0.06972    0.00023   -0.08354
 35 Pd   -0.02796   -0.01885   -0.00502
 36 Pd   -0.01161    0.04678    0.04470
 37 Pd    0.01839   -0.00697    0.02849
 38 Pd   -0.01941   -0.02927    0.02586
 39 Au    0.09880   -0.01400    0.08483
 40 Pd    0.04283    0.06971    0.07423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.969158    0.015651    9.998930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968179    2.029500    9.981620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979186    2.016276   11.990467    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.977447   -0.002995   11.963998    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973263   -0.001481   13.995168    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976315    2.027559   13.994200    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008065    2.020268   16.039455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991736   -0.017981   16.057285    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996604   -0.024105   18.045460    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980818    1.951173   18.078636    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000249    3.996016   10.023787    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993265    5.984407   10.008228    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972720    6.006535   11.980203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979910    4.015118   11.980231    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966127    4.011433   13.987564    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.989694    6.000211   14.025775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984965    6.002100   16.030215    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984632    4.023242   16.060972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.933804    4.036294   18.046006    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972665    6.066620   18.035307    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.942222    4.016067   19.912958    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.014073   -0.009278    9.986364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015413    2.011086   10.017282    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.010433    2.021964   11.981093    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996909   -0.007761   11.989556    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013383   -0.014217   13.999395    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999954    2.018248   13.989362    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.979997    2.015344   16.030496    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984993   -0.028352   16.029436    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991405   -0.027652   18.036043    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005714    1.992613   18.048765    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987813    4.023489   10.004092    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.985613    6.011068    9.901534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013752    6.003244   11.983114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993105    4.019641   11.981663    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.019282    4.026151   14.011301    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983908    5.998150   13.980661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004340    6.007956   16.044440    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993143    4.038175   16.034971    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.086405    4.038553   18.144754    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.014758    6.027574   18.040317    ( 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 11:37:43  -118.365047  -2.38
iter:   2 11:38:39  -119.174392  -2.34  -2.21
iter:   3 11:39:35  -119.127093  -2.62  -2.16
iter:   4 11:40:31  -117.499925  -3.27  -2.13
iter:   5 11:41:27  -117.483035  -4.18  -2.98
iter:   6 11:42:24  -117.475953c -4.42  -3.10
iter:   7 11:43:21  -117.472758c -4.54  -3.24
iter:   8 11:44:18  -117.472459c -5.00  -3.42
iter:   9 11:45:14  -117.472294c -5.59  -3.55
iter:  10 11:46:10  -117.473324c -5.70  -3.51
iter:  11 11:47:08  -117.472312c -5.36  -3.58
iter:  12 11:48:05  -117.472307c -5.96  -3.82
iter:  13 11:49:02  -117.472170c -6.19  -3.96
iter:  14 11:49:57  -117.471909c -6.15  -4.07c
iter:  15 11:50:53  -117.472147c -6.56  -4.24c
iter:  16 11:51:50  -117.471727c -6.69  -4.12c
iter:  17 11:52:48  -117.471773c -7.23  -4.39c
iter:  18 11:53:45  -117.471762c -7.28  -4.47c
iter:  19 11:54:43  -117.471766c -7.21  -4.57c
iter:  20 11:55:41  -117.471794c -7.55c -4.71c

Converged after 20 iterations.

Dipole moment: (-0.433258, 5.192855, 0.053634) |e|*Ang

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

Kinetic:       -196.378115
Potential:      +25.545536
External:        +0.000000
XC:             +57.331748
Entropy (-ST):   -2.170476
Local:           -2.885725
--------------------------
Free energy:   -118.557032
Extrapolated:  -117.471794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34055    1.43540
  0   304     -0.32624    1.37565
  0   305     -0.30032    1.25933
  0   306     -0.27929    1.15888

  1   303     -0.29745    1.24588
  1   304     -0.28706    1.19651
  1   305     -0.25685    1.04801
  1   306     -0.23472    0.93750


Fermi level: -0.24724

No gap

Forces in eV/Ang:
  0 Pd    0.00612   -0.01062   -0.04168
  1 Pd    0.01472   -0.00910   -0.00005
  2 Pd    0.00791   -0.00491    0.03438
  3 Au    0.03060    0.01937   -0.00603
  4 Pd    0.00863    0.00734    0.01290
  5 Pd    0.03450   -0.00589    0.03350
  6 Au   -0.00468   -0.02348    0.00686
  7 Pd    0.00894    0.00370   -0.05249
  8 Pd   -0.02930    0.01347    0.00300
  9 Pd    0.01956   -0.02763   -0.00838
 10 Pd   -0.00209    0.01423   -0.04387
 11 Pd   -0.00820    0.00900   -0.03653
 12 Pd   -0.02445    0.00206   -0.02186
 13 Pd    0.01074   -0.01260    0.02588
 14 Pd    0.00425    0.00317    0.01817
 15 Au    0.02980   -0.01729    0.02585
 16 Pd    0.00430    0.02864   -0.01370
 17 Pd    0.03944    0.01157    0.07718
 18 Pd   -0.06355   -0.01809   -0.02847
 19 Pd    0.01391    0.00292   -0.01432
 20 Au   -0.05205    0.01744    0.03924
 21 Pd    0.00494    0.00440   -0.01210
 22 Pd   -0.01797    0.00385   -0.03072
 23 Au   -0.01434   -0.02809    0.00336
 24 Pd   -0.02644   -0.01550   -0.02034
 25 Pd   -0.02407    0.01702    0.01284
 26 Pd   -0.02345    0.00066    0.00921
 27 Au    0.00676    0.00607    0.04665
 28 Au    0.00603    0.02201   -0.01026
 29 Pd    0.04168    0.00240    0.01396
 30 Pd    0.00357   -0.05939    0.00762
 31 Pd    0.00137   -0.01137   -0.04325
 32 Au    0.00754   -0.00391   -0.06594
 33 Pd    0.01788    0.02470   -0.01850
 34 Pd   -0.00122    0.01567    0.00671
 35 Pd   -0.01511   -0.00876    0.01309
 36 Pd   -0.00634    0.00432    0.01874
 37 Pd   -0.00930   -0.01502    0.01833
 38 Pd   -0.02643   -0.02629   -0.00405
 39 Au    0.01805   -0.01364    0.03529
 40 Pd    0.01330    0.07840    0.03687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966774    0.015601    9.991206    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.967044    2.031192    9.977394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980311    2.015004   11.995020    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.981023   -0.001306   11.958327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974107   -0.000890   13.995558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980045    2.029259   13.997706    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.010704    2.018637   16.043932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993426   -0.017628   16.051165    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991872   -0.025232   18.051908    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983189    1.937666   18.084609    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000498    3.996957   10.017792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991427    5.981351   10.003108    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967435    6.007775   11.971569    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981594    4.014575   11.984015    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965613    4.012099   13.989020    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993428    5.996567   14.029573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985189    6.004211   16.027801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991703    4.024742   16.084001    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.913214    4.037024   18.044874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972268    6.073776   18.036480    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.923907    4.020640   19.902075    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.017451   -0.009830    9.982762    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.017192    2.013136   10.014250    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.008884    2.018826   11.978696    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993654   -0.012567   11.982506    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010843   -0.012553   13.999920    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996965    2.018735   13.990729    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.978552    2.018954   16.042355    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984583   -0.026009   16.027812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998459   -0.030908   18.040893    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.009363    1.980107   18.053241    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987417    4.023694    9.996970    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.987813    6.009075    9.873736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018142    6.006128   11.976274    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991855    4.024117   11.975741    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018584    4.025743   14.013430    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982993    5.998162   13.980692    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003804    6.003213   16.052406    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989045    4.035678   16.037953    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.104185    4.039344   18.168318    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.022586    6.043127   18.051789    ( 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 11:57:06  -118.095502  -2.57
iter:   2 11:58:02  -121.553577  -2.32  -2.30
iter:   3 11:58:59  -118.104501  -2.60  -1.98
iter:   4 11:59:55  -117.527394  -3.43  -2.35
iter:   5 12:00:51  -117.491822  -4.04  -2.94
iter:   6 12:01:47  -117.487076c -4.75  -3.10
iter:   7 12:02:44  -117.484405c -4.77  -3.30
iter:   8 12:03:41  -117.483534c -5.02  -3.49
iter:   9 12:04:37  -117.484517c -5.58  -3.59
iter:  10 12:05:36  -117.483375c -5.70  -3.65
iter:  11 12:06:33  -117.483396c -5.98  -3.78
iter:  12 12:07:31  -117.483937c -6.03  -3.92
iter:  13 12:08:29  -117.483513c -6.31  -3.87
iter:  14 12:09:26  -117.483395c -6.44  -4.07c
iter:  15 12:10:23  -117.483062c -6.35  -4.20c
iter:  16 12:11:20  -117.483206c -7.05  -4.16c
iter:  17 12:12:18  -117.483123c -7.12  -4.37c
iter:  18 12:13:15  -117.483079c -7.49c -4.45c

Converged after 18 iterations.

Dipole moment: (-0.112011, 5.332486, 0.049087) |e|*Ang

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

Kinetic:       -199.405523
Potential:      +28.032607
External:        +0.000000
XC:             +57.868578
Entropy (-ST):   -2.167321
Local:           -2.895080
--------------------------
Free energy:   -118.566739
Extrapolated:  -117.483079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34568    1.43150
  0   304     -0.33135    1.37143
  0   305     -0.30626    1.25861
  0   306     -0.28576    1.16070

  1   303     -0.30440    1.24990
  1   304     -0.29478    1.20430
  1   305     -0.26449    1.05571
  1   306     -0.23679    0.91747


Fermi level: -0.25334

No gap

Forces in eV/Ang:
  0 Pd    0.02380    0.00234   -0.01714
  1 Pd    0.01193   -0.00885    0.00859
  2 Pd   -0.00609    0.00110   -0.00242
  3 Au   -0.01552   -0.02072    0.01481
  4 Pd    0.01328   -0.00493   -0.01761
  5 Pd    0.01787    0.00318    0.03650
  6 Au    0.00020    0.00095   -0.00936
  7 Pd    0.00885   -0.00318    0.00391
  8 Pd    0.01332    0.01851   -0.00920
  9 Pd    0.00563    0.00592    0.00595
 10 Pd    0.00763   -0.00541   -0.02260
 11 Pd   -0.00031    0.01727   -0.01802
 12 Pd    0.01883    0.00666    0.01501
 13 Pd    0.00076    0.00341   -0.00858
 14 Pd    0.01401    0.00233    0.03285
 15 Au    0.00574   -0.00822   -0.01338
 16 Pd   -0.00510    0.00963    0.01274
 17 Pd   -0.00928   -0.00337    0.02327
 18 Pd   -0.01098   -0.01808   -0.01751
 19 Pd    0.00488    0.00318   -0.00722
 20 Au   -0.02555    0.00358    0.03671
 21 Pd   -0.00745    0.00721   -0.03041
 22 Pd   -0.01860    0.00274   -0.01683
 23 Au    0.01395    0.01294   -0.00076
 24 Pd    0.00244    0.01034   -0.00024
 25 Pd   -0.00558    0.00304    0.01987
 26 Pd   -0.01616   -0.00119   -0.00493
 27 Au    0.02054   -0.01063    0.02179
 28 Au   -0.00600   -0.00118   -0.02329
 29 Pd    0.01430    0.00572    0.01164
 30 Pd   -0.00793   -0.03241    0.02306
 31 Pd   -0.00361   -0.01931   -0.01981
 32 Au   -0.00351   -0.00425   -0.01327
 33 Pd   -0.00779   -0.00058   -0.00662
 34 Pd   -0.00426   -0.01108    0.01492
 35 Pd   -0.00494   -0.01069    0.00266
 36 Pd   -0.01293    0.00598    0.02424
 37 Pd    0.02315    0.01138    0.01692
 38 Pd   -0.01112    0.00208    0.00742
 39 Au   -0.01441   -0.00574    0.01826
 40 Pd   -0.01761    0.03011    0.00658

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.941    18.941   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.587    93.587   1.4% ||
Hamiltonian:                                12.904     0.078   0.0% |
 Atomic:                                     2.241     1.566   0.0% |
  XC Correction:                             0.675     0.675   0.0% |
 Calculate atomic Hamiltonians:              7.155     7.155   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.358     3.358   0.1% |
LCAO initialization:                        75.347     0.403   0.0% |
 LCAO eigensolver:                           5.920     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.320     0.320   0.0% |
  Potential matrix:                          5.468     5.468   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              67.563    67.563   1.0% |
 Set positions (LCAO WFS):                   1.461     0.322   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.807     0.807   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.853     0.853   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                6342.464   566.791   8.6% |--|
 Davidson:                                4965.665  1006.701  15.3% |-----|
  Apply H:                                 504.205   493.837   7.5% |--|
   HMM T:                                   10.367    10.367   0.2% |
  Subspace diag:                           874.590     0.036   0.0% |
   calc_h_matrix:                          654.104   123.179   1.9% ||
    Apply H:                               530.925   519.851   7.9% |--|
     HMM T:                                 11.074    11.074   0.2% |
   diagonalize:                             27.207    27.207   0.4% |
   rotate_psi:                             193.242   193.242   2.9% ||
  calc. matrices:                         1844.328   788.726  12.0% |----|
   Apply H:                               1055.602  1034.660  15.7% |-----|
    HMM T:                                  20.942    20.942   0.3% |
  diagonalize:                             382.561   382.561   5.8% |-|
  rotate_psi:                              353.280   353.280   5.4% |-|
 Density:                                  513.501     0.007   0.0% |
  Atomic density matrices:                   1.655     1.655   0.0% |
  Mix:                                     201.074   201.074   3.1% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          310.674   310.666   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              277.988     1.414   0.0% |
  Atomic:                                   50.746    35.471   0.5% |
   XC Correction:                           15.275    15.275   0.2% |
  Calculate atomic Hamiltonians:           157.161   157.161   2.4% ||
  Communicate:                               0.118     0.118   0.0% |
  Poisson:                                   1.059     1.059   0.0% |
  XC 3D grid:                               67.490    67.490   1.0% |
 Orthonormalize:                            18.518     0.003   0.0% |
  calc_s_matrix:                             2.600     2.600   0.0% |
  inverse-cholesky:                          0.466     0.466   0.0% |
  projections:                              11.422    11.422   0.2% |
  rotate_psi_s:                              4.028     4.028   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.800    35.800   0.5% |
-------------------------------------------------------------------
Total:                                              6579.932 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:13:34 2023
