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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 11:07:11 2023
Arch:   x86_64
Pid:    46029
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.81 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:09:42  -151.263687
iter:   2 11:10:37  -142.433541  -1.30  -1.21
iter:   3 11:11:32  -147.887908  -1.49  -1.27
iter:   4 11:12:28  -151.979461  -1.15  -1.25
iter:   5 11:13:24  -138.471893  -0.58  -1.27
iter:   6 11:14:18  -125.146938  -1.59  -1.64
iter:   7 11:15:12  -119.822498  -1.68  -1.78
iter:   8 11:16:20  -119.040415  -2.44  -1.80
iter:   9 11:17:22  -119.253541  -2.31  -1.90
iter:  10 11:18:22  -117.484971  -2.30  -1.95
iter:  11 11:19:23  -117.283177  -2.75  -2.13
iter:  12 11:20:23  -117.165173  -2.87  -2.19
iter:  13 11:21:23  -117.040113c -3.07  -2.27
iter:  14 11:22:24  -117.012156c -3.14  -2.34
iter:  15 11:23:26  -117.009441c -3.58  -2.46
iter:  16 11:24:28  -116.994852c -3.57  -2.50
iter:  17 11:25:29  -116.968295c -3.74  -2.62
iter:  18 11:26:31  -116.966644c -4.07  -2.70
iter:  19 11:27:32  -116.951551c -4.15  -2.75
iter:  20 11:28:34  -116.950072c -4.38  -2.86
iter:  21 11:29:37  -116.951048c -4.61  -2.94
iter:  22 11:30:38  -116.948189c -4.29  -3.01
iter:  23 11:31:39  -116.945182c -4.80  -3.12
iter:  24 11:32:39  -116.945109c -5.49  -3.16
iter:  25 11:33:40  -116.944186c -5.23  -3.18
iter:  26 11:34:42  -116.943930c -4.98  -3.23
iter:  27 11:35:43  -116.945003c -5.17  -3.35
iter:  28 11:36:44  -116.943375c -5.32  -3.34
iter:  29 11:37:46  -116.943731c -5.33  -3.63
iter:  30 11:38:47  -116.943800c -5.96  -3.77
iter:  31 11:39:47  -116.943271c -5.74  -3.67
iter:  32 11:40:48  -116.943245c -6.68  -4.29c
iter:  33 11:41:49  -116.943159c -6.67  -4.42c
iter:  34 11:42:49  -116.943161c -7.76c -4.71c

Converged after 34 iterations.

Dipole moment: (-5.984335, -0.011052, 0.228617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -182.190933
Potential:      +10.483860
External:        +0.000000
XC:             +58.990635
Entropy (-ST):   -2.274914
Local:           -3.089265
--------------------------
Free energy:   -118.080618
Extrapolated:  -116.943161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25922    1.34452
  0   307     -0.24171    1.26517
  0   308     -0.19637    1.04496
  0   309     -0.18865    1.00640

  1   306     -0.21396    1.13217
  1   307     -0.20768    1.10120
  1   308     -0.19395    1.03287
  1   309     -0.18472    0.98675


Fermi level: -0.18737

No gap

Forces in eV/Ang:
  0 Pd    0.07784   -0.04688    0.07300
  1 Pd    0.19909   -0.06370    0.07468
  2 Au    0.17069   -0.39603    0.06674
  3 Pd    0.12952   -0.11462   -0.03982
  4 Pd    0.12767    0.00170    0.16377
  5 Pd   -0.00287   -0.23669   -0.02112
  6 Pd   -0.03738   -0.26786    0.10524
  7 Pd    0.01066   -0.00152    0.14278
  8 Pd    0.02059   -0.00877   -0.24667
  9 Pd    0.00080   -0.09013    0.19059
 10 Au    0.30159    0.06613   -0.67090
 11 Pd    0.06984    0.06991    0.17853
 12 Pd    0.38927    0.28946    0.03839
 13 Pd    0.17047    0.11105   -0.13830
 14 Pd    0.28329   -0.00191    0.03915
 15 Pd   -0.15078    0.23278   -0.12037
 16 Pd    0.08981    0.27469    0.21551
 17 Au   -0.15970    0.00130    0.19076
 18 Pd    0.01984    0.00111    0.32195
 19 Pd   -0.00238    0.07988    0.22671
 20 Pd    0.00394    0.00785   -1.09792
 21 Pd   -0.07383    0.08165    0.18029
 22 Pd   -0.19167   -0.18723   -0.08209
 23 Pd   -0.11216   -0.25958   -0.18759
 24 Pd   -0.13091    0.13603   -0.08017
 25 Pd   -0.13560    0.14271   -0.01174
 26 Pd    0.01480   -0.39390    0.16621
 27 Pd    0.03126   -0.39321    0.21420
 28 Pd   -0.00733    0.10588    0.17603
 29 Pd   -0.01978   -0.00170   -0.21290
 30 Pd   -0.00210   -0.09684   -0.09520
 31 Pd   -0.22481   -0.08968    0.03840
 32 Au   -0.11190    0.30016   -0.54193
 33 Pd   -0.38060    0.25948   -0.20209
 34 Au   -0.22498   -0.20840   -0.12727
 35 Au   -0.37559   -0.17315   -0.17011
 36 Au    0.18966    0.53314    0.03262
 37 Pd   -0.09321    0.40410    0.32631
 38 Au    0.16178   -0.16957    0.57541
 39 Pd   -0.01684   -0.00179    0.37129
 40 Pd    0.00329    0.10362   -0.06891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995993   -0.004688   10.007300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013566    1.999078   10.007468    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005279    1.965845   12.012122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006609   -0.011462   12.001465    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000977    0.000170   14.027272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993369    1.981778   14.008783    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984471    1.978661   16.026866    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994722   -0.000152   16.030620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990268   -0.000877   17.997122    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993736    1.996434   18.040848    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.018368    4.017508    9.932910    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000640    6.023333   10.017853    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.027136    6.045289   12.009287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010703    4.022000   11.991618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016538    4.010704   14.014810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978578    6.039621   13.998858    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997190    6.043811   16.037893    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977686    4.011025   16.035418    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990193    4.011006   18.053985    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993418    6.024330   18.044461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994050    4.011680   19.917445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991721    0.008165   10.018029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963594    1.986724    9.991791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987888    1.979489   11.986689    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969671    0.013603   11.997430    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985544    0.014271   14.009720    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984242    1.966058   14.027516    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002230    1.966127   16.037762    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982028    0.010588   16.033945    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997126   -0.000170   18.000500    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982552    1.995764   18.012269    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.976623    4.001927   10.003840    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.971571    6.046358    9.945807    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.961044    6.042290   11.985239    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960263    3.990055   11.992720    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.961545    3.993580   13.993884    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.001727    6.069656   14.014156    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989783    6.056752   16.048973    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998940    3.993938   16.073884    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997420    4.010715   18.058918    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983091    6.026705   18.014899    ( 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 11:44:21  -133.044991  -1.20
iter:   2 11:45:23  -220.832888  -0.71  -1.62
iter:   3 11:46:24  -128.010498  -1.40  -1.19
iter:   4 11:47:25  -118.873381  -1.84  -1.79
iter:   5 11:48:28  -117.945712  -2.45  -2.16
iter:   6 11:49:29  -118.078362  -2.93  -2.26
iter:   7 11:50:30  -117.373198  -2.89  -2.22
iter:   8 11:51:33  -117.322681  -3.72  -2.59
iter:   9 11:52:37  -117.303128c -3.43  -2.69
iter:  10 11:53:40  -117.286412c -4.01  -2.81
iter:  11 11:54:43  -117.284569c -4.44  -2.93
iter:  12 11:55:45  -117.310911c -4.54  -3.00
iter:  13 11:56:47  -117.278792c -4.51  -2.81
iter:  14 11:57:50  -117.279701c -4.59  -3.17
iter:  15 11:58:53  -117.279101c -5.13  -3.32
iter:  16 11:59:55  -117.277698c -5.04  -3.44
iter:  17 12:00:56  -117.277181c -5.31  -3.55
iter:  18 12:01:57  -117.279132c -5.38  -3.67
iter:  19 12:03:01  -117.277230c -5.80  -3.49
iter:  20 12:04:04  -117.277158c -6.07  -3.70
iter:  21 12:05:07  -117.277003c -6.14  -3.84
iter:  22 12:06:11  -117.276900c -6.03  -3.92
iter:  23 12:07:15  -117.276836c -6.35  -3.99
iter:  24 12:08:19  -117.276837c -6.82  -4.17c
iter:  25 12:09:23  -117.277046c -6.67  -4.14c
iter:  26 12:10:25  -117.276892c -6.84  -4.10c
iter:  27 12:11:27  -117.276918c -6.99  -4.44c
iter:  28 12:12:28  -117.276912c -7.28  -4.52c
iter:  29 12:13:31  -117.276896c -7.20  -4.63c
iter:  30 12:14:33  -117.276903c -7.91c -4.79c

Converged after 30 iterations.

Dipole moment: (-7.500455, -1.371458, 0.223803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -188.813053
Potential:      +16.025514
External:        +0.000000
XC:             +59.763447
Entropy (-ST):   -2.291798
Local:           -3.106912
--------------------------
Free energy:   -118.422802
Extrapolated:  -117.276903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25631    1.29880
  0   307     -0.24327    1.23831
  0   308     -0.20523    1.05274
  0   309     -0.19760    1.01464

  1   306     -0.21930    1.12253
  1   307     -0.20924    1.07274
  1   308     -0.20008    1.02706
  1   309     -0.18611    0.95721


Fermi level: -0.19467

No gap

Forces in eV/Ang:
  0 Pd    0.06042   -0.02769   -0.02557
  1 Pd    0.06168   -0.04930   -0.00338
  2 Au    0.00433    0.10894   -0.08908
  3 Pd    0.04198    0.03071   -0.00971
  4 Pd    0.10121    0.03092    0.11007
  5 Pd   -0.00201   -0.08147    0.06398
  6 Pd    0.06268   -0.04785    0.05356
  7 Pd   -0.00160    0.01331    0.10862
  8 Pd    0.02867    0.00611   -0.01190
  9 Pd   -0.00500   -0.17780    0.05287
 10 Au    0.02977    0.00928   -0.19012
 11 Pd    0.02681    0.07064   -0.04278
 12 Pd   -0.08728   -0.04980   -0.11477
 13 Pd   -0.10653   -0.05335   -0.11757
 14 Pd   -0.06300   -0.00082   -0.03393
 15 Pd    0.02325    0.05730    0.11210
 16 Pd    0.02292    0.02004    0.10024
 17 Au    0.04980   -0.00703    0.13392
 18 Pd   -0.08779   -0.00409    0.15493
 19 Pd   -0.00587    0.17528    0.10925
 20 Pd   -0.00108    0.00254   -0.52803
 21 Pd   -0.06698    0.04559   -0.04782
 22 Pd   -0.01616   -0.05631   -0.06150
 23 Pd   -0.04732   -0.07981   -0.00438
 24 Pd   -0.03994   -0.03240   -0.08011
 25 Pd   -0.07258    0.00516    0.02405
 26 Pd   -0.00977    0.01272    0.08215
 27 Pd   -0.05167    0.03038    0.06846
 28 Pd   -0.00105   -0.00255    0.08534
 29 Pd   -0.02930    0.01121    0.06054
 30 Pd    0.00354   -0.12092    0.10953
 31 Pd   -0.08499   -0.01770   -0.02421
 32 Au   -0.00710    0.03238   -0.16692
 33 Pd    0.09892    0.02582   -0.00503
 34 Au    0.13028    0.09861   -0.06441
 35 Au    0.11491    0.07135    0.19273
 36 Au   -0.08805   -0.16169    0.00827
 37 Pd   -0.00225   -0.05628   -0.01418
 38 Au   -0.08387    0.08386   -0.08059
 39 Pd    0.09947   -0.00682    0.08215
 40 Pd    0.00836    0.09187    0.03261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004209   -0.008652   10.005698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.024071    1.992371   10.008408    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008791    1.971162   12.003223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.013653   -0.010016   11.999662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014690    0.003699   14.042627    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993091    1.968368   14.015650    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990903    1.968503   16.034791    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994730    0.001327   16.045440    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993877   -0.000341   17.991408    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993184    1.974718   18.050206    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.027076    4.019729    9.899517    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004910    6.032565   10.016172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.024150    6.044778   11.996978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001666    4.017929   11.975864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014424    4.010578   14.011663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978540    6.050226   14.009412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001374    6.050942   16.053052    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980495    4.010252   16.053950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980610    4.010563   18.077217    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992712    6.045579   18.060837    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993998    4.012106   19.838253    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982835    0.014770   10.015809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.958372    1.977037    9.983378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.980548    1.965861   11.982872    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.962833    0.012344   11.986945    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.974930    0.017382   14.012235    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983398    1.960523   14.039755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996937    1.962604   16.049301    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981780    0.012174   16.046719    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993461    0.001069   18.003582    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982915    1.980365   18.022979    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.963025    3.998335   10.001780    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.968787    6.055336    9.917323    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.965500    6.049806   11.981092    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.971024    3.997525   11.983178    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.967900    3.998589   14.012683    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995121    6.060797   14.015670    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987878    6.057537   16.053146    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.992313    4.000425   16.074951    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008378    4.009912   18.074789    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984095    6.038936   18.017370    ( 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 12:16:07  -122.504939  -1.90
iter:   2 12:17:10  -165.515415  -1.22  -1.87
iter:   3 12:18:13  -122.233323  -1.82  -1.41
iter:   4 12:19:16  -117.747128  -2.27  -2.01
iter:   5 12:20:21  -117.444081  -3.01  -2.48
iter:   6 12:21:27  -117.517686c -3.57  -2.65
iter:   7 12:22:31  -117.364858c -3.85  -2.58
iter:   8 12:23:36  -117.363426c -4.43  -2.97
iter:   9 12:24:40  -117.354878c -4.29  -2.97
iter:  10 12:25:43  -117.350121c -4.75  -3.17
iter:  11 12:26:47  -117.349316c -5.00  -3.32
iter:  12 12:27:53  -117.350328c -5.14  -3.42
iter:  13 12:29:00  -117.348390c -5.17  -3.37
iter:  14 12:30:05  -117.348669c -5.57  -3.67
iter:  15 12:31:09  -117.348076c -5.66  -3.63
iter:  16 12:32:12  -117.347995c -5.97  -3.83
iter:  17 12:33:16  -117.347818c -6.09  -3.93
iter:  18 12:34:20  -117.347919c -6.38  -4.12c
iter:  19 12:35:25  -117.347814c -6.94  -4.28c
iter:  20 12:36:30  -117.347881c -6.94  -4.26c
iter:  21 12:37:36  -117.347894c -6.98  -4.45c
iter:  22 12:38:40  -117.347896c -7.43c -4.55c

Converged after 22 iterations.

Dipole moment: (-7.898047, -2.040613, 0.215235) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -191.315267
Potential:      +18.013686
External:        +0.000000
XC:             +60.220589
Entropy (-ST):   -2.291182
Local:           -3.121314
--------------------------
Free energy:   -118.493488
Extrapolated:  -117.347896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26147    1.28683
  0   307     -0.24777    1.22280
  0   308     -0.21623    1.06878
  0   309     -0.20330    1.00425

  1   306     -0.22665    1.12040
  1   307     -0.21591    1.06721
  1   308     -0.20615    1.01848
  1   309     -0.18660    0.92093


Fermi level: -0.20245

No gap

Forces in eV/Ang:
  0 Pd    0.03856    0.00048   -0.02880
  1 Pd   -0.01127   -0.03188   -0.06326
  2 Au   -0.06164    0.04775   -0.04426
  3 Pd   -0.06404   -0.01100    0.02158
  4 Pd   -0.05544   -0.03361   -0.03149
  5 Pd    0.01250    0.08831    0.03523
  6 Pd   -0.00182    0.10935    0.04813
  7 Pd    0.04314   -0.01674    0.06051
  8 Pd    0.00026    0.00856    0.09944
  9 Pd   -0.00686   -0.16109   -0.00765
 10 Au   -0.01561   -0.00027   -0.12315
 11 Pd    0.02054    0.04565   -0.05441
 12 Pd   -0.07576   -0.02471   -0.04425
 13 Pd   -0.00529    0.00438    0.04566
 14 Pd    0.00739   -0.00097    0.03458
 15 Pd    0.00872   -0.06317    0.03406
 16 Pd   -0.01105   -0.08520    0.01839
 17 Au   -0.02327   -0.00055    0.11488
 18 Pd   -0.20500   -0.01441   -0.05996
 19 Pd    0.01202    0.17542    0.00067
 20 Pd    0.01111   -0.01017   -0.08452
 21 Pd   -0.02756   -0.00537   -0.10980
 22 Pd    0.01183    0.00673   -0.02656
 23 Pd    0.05639    0.11478    0.09510
 24 Pd    0.05332   -0.03226    0.01538
 25 Pd    0.03819   -0.03235    0.05031
 26 Pd    0.00424    0.02541   -0.02015
 27 Pd   -0.00838    0.06430    0.04258
 28 Pd   -0.02882   -0.03996   -0.02934
 29 Pd   -0.00210   -0.01057    0.10500
 30 Pd    0.01038   -0.02981    0.06638
 31 Pd    0.00224    0.00563    0.00439
 32 Au   -0.01585   -0.01471   -0.09923
 33 Pd    0.07451   -0.08108    0.01512
 34 Au    0.01661    0.01436   -0.09259
 35 Au   -0.01717   -0.01435   -0.03098
 36 Au    0.01586    0.00738   -0.00201
 37 Pd   -0.00795   -0.03441    0.02083
 38 Au    0.03351   -0.01061    0.03123
 39 Pd    0.18790   -0.00112   -0.05496
 40 Pd   -0.00414    0.04540    0.04624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012477   -0.010380   10.001946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027810    1.985571   10.001498    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003556    1.977086   11.994703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009315   -0.011336   12.001366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014004    0.001033   14.045657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994479    1.972612   14.022503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993028    1.976416   16.044235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999997   -0.000122   16.059273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995428    0.000862   17.999973    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992143    1.946278   18.053890    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.030086    4.020892    9.868235    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009412    6.042051   10.009809    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015725    6.043006   11.986982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998308    4.017401   11.974515    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015870    4.010401   14.014796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978841    6.047899   14.017088    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002121    6.044791   16.062284    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978006    4.009888   16.076047    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952170    4.008653   18.080675    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993876    6.075518   18.068461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995339    4.011083   19.791553    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975651    0.017115   10.002550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956813    1.973128    9.976462    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983928    1.973106   11.991947    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.965950    0.008616   11.984291    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.974711    0.015393   14.019244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983652    1.959493   14.042942    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.993997    1.967068   16.060029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978164    0.008485   16.049055    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991670    0.000271   18.016441    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984302    1.970237   18.034744    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.956854    3.997166   10.001688    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965231    6.058554    9.891490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974395    6.044230   11.980301    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976160    4.001177   11.967618    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.966487    3.997978   14.015496    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995368    6.060812   14.016182    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985713    6.055662   16.058897    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.994548    4.000864   16.081955    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035308    4.009452   18.076199    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984006    6.049735   18.023591    ( 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 12:40:17  -121.467046  -2.13
iter:   2 12:41:22  -162.332051  -1.29  -1.92
iter:   3 12:42:28  -121.958682  -1.90  -1.42
iter:   4 12:43:33  -117.651308  -2.35  -2.02
iter:   5 12:44:37  -117.436050  -3.13  -2.58
iter:   6 12:45:42  -117.452645c -3.93  -2.82
iter:   7 12:46:45  -117.401179c -4.18  -2.82
iter:   8 12:47:50  -117.399099c -4.48  -3.10
iter:   9 12:48:55  -117.395109c -4.62  -3.08
iter:  10 12:50:01  -117.389674c -4.54  -3.20
iter:  11 12:51:06  -117.389352c -5.25  -3.47
iter:  12 12:52:11  -117.388972c -5.35  -3.53
iter:  13 12:53:16  -117.388947c -5.43  -3.67
iter:  14 12:54:22  -117.388581c -5.83  -3.86
iter:  15 12:55:26  -117.388261c -6.20  -3.69
iter:  16 12:56:31  -117.388125c -6.06  -3.88
iter:  17 12:57:35  -117.388148c -6.50  -4.18c
iter:  18 12:58:39  -117.388254c -6.87  -4.29c
iter:  19 12:59:42  -117.388231c -7.21  -4.37c
iter:  20 13:00:46  -117.388342c -7.17  -4.45c
iter:  21 13:01:50  -117.388238c -7.19  -4.41c
iter:  22 13:02:52  -117.388253c -7.48c -4.51c

Converged after 22 iterations.

Dipole moment: (-7.689093, -1.395272, 0.205418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.230187
Potential:      +21.259626
External:        +0.000000
XC:             +60.831010
Entropy (-ST):   -2.284188
Local:           -3.106608
--------------------------
Free energy:   -118.530346
Extrapolated:  -117.388253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26874    1.28158
  0   307     -0.25321    1.20863
  0   308     -0.22767    1.08384
  0   309     -0.20729    0.98217

  1   306     -0.23211    1.10585
  1   307     -0.22361    1.06365
  1   308     -0.21290    1.01019
  1   309     -0.19090    0.90055


Fermi level: -0.21086

No gap

Forces in eV/Ang:
  0 Pd    0.00298    0.00918   -0.03046
  1 Pd   -0.02461    0.00270   -0.02056
  2 Au   -0.01690    0.02277   -0.00649
  3 Pd   -0.00860   -0.00038    0.04732
  4 Pd   -0.02295    0.00277   -0.01748
  5 Pd   -0.02826    0.04123    0.01882
  6 Pd   -0.02881    0.01757    0.00662
  7 Pd   -0.01179   -0.00611   -0.05902
  8 Pd   -0.05296    0.00267    0.07951
  9 Pd   -0.00436   -0.03840    0.00384
 10 Au    0.00675    0.00474   -0.04680
 11 Pd    0.00873   -0.00218   -0.01852
 12 Pd   -0.02273   -0.04428   -0.02726
 13 Pd   -0.02615    0.02517    0.01369
 14 Pd   -0.00115    0.00454    0.01860
 15 Pd   -0.00969   -0.05221   -0.00087
 16 Pd   -0.01720   -0.02535   -0.00849
 17 Au    0.00521    0.01550    0.11995
 18 Pd   -0.09742   -0.00303   -0.03215
 19 Pd    0.00484    0.04353   -0.00798
 20 Pd    0.00639   -0.01004    0.01157
 21 Pd    0.00973   -0.00270   -0.01810
 22 Pd    0.00112    0.00400   -0.01398
 23 Pd    0.03733    0.02838    0.02900
 24 Pd    0.00944   -0.01244   -0.01427
 25 Pd    0.02017   -0.01518    0.01181
 26 Pd    0.01518    0.03773   -0.02129
 27 Pd    0.03149    0.03489    0.01337
 28 Pd    0.00286    0.00217   -0.01426
 29 Pd    0.05749   -0.00507    0.09509
 30 Pd    0.00146   -0.03572    0.03849
 31 Pd    0.00775    0.00293   -0.00494
 32 Au   -0.01313   -0.00571   -0.04725
 33 Pd    0.01943   -0.02324   -0.00294
 34 Au    0.01314    0.01263   -0.04064
 35 Au    0.00273    0.00492   -0.01263
 36 Au    0.02238   -0.02559    0.00569
 37 Pd    0.01382   -0.04127    0.01395
 38 Au   -0.00075   -0.01789   -0.05004
 39 Pd    0.09823    0.00557   -0.04687
 40 Pd   -0.00695    0.04126    0.04753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016709   -0.010208    9.996201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027257    1.982883    9.996799    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000516    1.982085   11.990104    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008251   -0.011798   12.008641    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.012828    0.001288   14.046684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990515    1.977334   14.028299    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990176    1.978999   16.049361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999682   -0.001216   16.056829    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988435    0.001663   18.012910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991107    1.928920   18.057440    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.034054    4.022445    9.845563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012829    6.045977   10.005400    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010400    6.036398   11.978208    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992370    4.020693   11.973372    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016430    4.011018   14.018075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977087    6.041577   14.020473    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000597    6.041042   16.066477    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978181    4.012023   16.103780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928047    4.007599   18.081230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994814    6.093969   18.072511    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996680    4.009363   19.765152    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.973553    0.018603    9.996222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.955261    1.970662    9.970890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989089    1.976613   11.997795    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966836    0.005821   11.979522    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975693    0.013377   14.023344    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985929    1.963117   14.042940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997199    1.972097   16.067373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977545    0.008305   16.049996    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999278   -0.000525   18.034416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984959    1.959324   18.045321    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.953619    3.996501   10.000673    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961544    6.060726    9.871344    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979602    6.040985   11.978492    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.980756    4.004802   11.955326    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.966635    3.998947   14.016955    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998231    6.056781   14.017507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986690    6.049963   16.064046    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.994375    3.998901   16.077823    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.059365    4.010039   18.072892    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983093    6.061183   18.032758    ( 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 13:04:26  -118.700087  -2.42
iter:   2 13:05:32  -136.027645  -1.77  -2.15
iter:   3 13:06:36  -118.779735  -2.28  -1.63
iter:   4 13:07:40  -117.453507  -2.82  -2.24
iter:   5 13:08:44  -117.429518  -3.60  -2.89
iter:   6 13:09:47  -117.428804c -4.37  -2.93
iter:   7 13:10:53  -117.412745c -4.89  -3.02
iter:   8 13:11:59  -117.407615c -4.46  -3.24
iter:   9 13:13:05  -117.407223c -5.17  -3.47
iter:  10 13:14:09  -117.406269c -5.53  -3.53
iter:  11 13:15:12  -117.405980c -5.48  -3.65
iter:  12 13:16:15  -117.405949c -5.82  -3.83
iter:  13 13:17:18  -117.405936c -6.05  -3.84
iter:  14 13:18:24  -117.405651c -6.09  -4.09c
iter:  15 13:19:30  -117.405721c -6.56  -4.19c
iter:  16 13:20:33  -117.405671c -6.79  -4.33c
iter:  17 13:21:29  -117.405590c -7.02  -4.36c
iter:  18 13:22:32  -117.405620c -7.36  -4.50c
iter:  19 13:23:41  -117.405607c -7.26  -4.60c
iter:  20 13:24:48  -117.405636c -7.51c -4.65c

Converged after 20 iterations.

Dipole moment: (-7.251968, -1.181127, 0.199804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.291842
Potential:      +23.803266
External:        +0.000000
XC:             +61.335167
Entropy (-ST):   -2.277529
Local:           -3.113464
--------------------------
Free energy:   -118.544401
Extrapolated:  -117.405636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27549    1.28306
  0   307     -0.25762    1.19894
  0   308     -0.23677    1.09707
  0   309     -0.21015    0.96429

  1   306     -0.23578    1.09217
  1   307     -0.22931    1.06004
  1   308     -0.21883    1.00768
  1   309     -0.19550    0.89146


Fermi level: -0.21729

No gap

Forces in eV/Ang:
  0 Pd   -0.00680    0.00400   -0.00633
  1 Pd   -0.01493    0.01129    0.01625
  2 Au    0.00705   -0.00577   -0.00467
  3 Pd    0.00180    0.00173    0.01956
  4 Pd   -0.02386   -0.00420   -0.03272
  5 Pd   -0.00456    0.03987    0.01518
  6 Pd   -0.01243   -0.01627    0.00184
  7 Pd    0.00119   -0.00028   -0.03333
  8 Pd   -0.03189   -0.00690    0.02988
  9 Pd   -0.00032    0.00088   -0.00342
 10 Au    0.00345    0.00285   -0.00721
 11 Pd    0.00175   -0.00582    0.00068
 12 Pd    0.00037   -0.00375   -0.02201
 13 Pd   -0.00008    0.00390    0.00134
 14 Pd    0.01889   -0.00255    0.02008
 15 Pd   -0.00933   -0.03586   -0.00417
 16 Pd   -0.01597    0.01815   -0.00082
 17 Au    0.00365   -0.00569    0.03840
 18 Pd   -0.02322    0.00250    0.01012
 19 Pd   -0.00230   -0.00337   -0.00276
 20 Pd    0.00690   -0.00315    0.02247
 21 Pd    0.00727    0.00116    0.02329
 22 Pd    0.00335    0.01053   -0.01053
 23 Pd   -0.00433    0.00244   -0.00275
 24 Pd    0.00840   -0.01502   -0.00447
 25 Pd    0.02050   -0.00429    0.00004
 26 Pd    0.00677    0.01065   -0.03474
 27 Pd    0.00736   -0.02394   -0.00709
 28 Pd   -0.00204    0.00096   -0.02470
 29 Pd    0.03188   -0.00054    0.02227
 30 Pd   -0.00055   -0.00516    0.01419
 31 Pd    0.00589   -0.00292   -0.00591
 32 Au   -0.00168   -0.00402   -0.01206
 33 Pd   -0.00359    0.00399   -0.00434
 34 Au    0.00015    0.00783   -0.01917
 35 Au   -0.03132   -0.00269   -0.01465
 36 Au    0.01074    0.00687   -0.01507
 37 Pd    0.01634    0.01875    0.00593
 38 Au    0.00710   -0.00516   -0.03514
 39 Pd    0.02342    0.00450    0.01587
 40 Pd    0.00093    0.00442    0.01785

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.895    18.895   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.366    97.366   1.2% |
Hamiltonian:                                12.489     0.067   0.0% |
 Atomic:                                     2.368     1.469   0.0% |
  XC Correction:                             0.899     0.899   0.0% |
 Calculate atomic Hamiltonians:              6.730     6.730   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.266     3.266   0.0% |
LCAO initialization:                        80.828     0.411   0.0% |
 LCAO eigensolver:                           6.999     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.390     0.390   0.0% |
  Potential matrix:                          6.447     6.447   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              71.608    71.608   0.9% |
 Set positions (LCAO WFS):                   1.810     0.424   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.946     0.946   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.544     0.544   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                8032.802   364.383   4.4% |-|
 Davidson:                                6789.374  1379.523  16.7% |------|
  Apply H:                                 561.078   549.026   6.6% |--|
   HMM T:                                   12.052    12.052   0.1% |
  Subspace diag:                          1126.793     0.039   0.0% |
   calc_h_matrix:                          792.336   207.685   2.5% ||
    Apply H:                               584.651   571.137   6.9% |--|
     HMM T:                                 13.514    13.514   0.2% |
   diagonalize:                             19.499    19.499   0.2% |
   rotate_psi:                             314.919   314.919   3.8% |-|
  calc. matrices:                         2461.664  1327.616  16.0% |-----|
   Apply H:                               1134.048  1109.187  13.4% |----|
    HMM T:                                  24.861    24.861   0.3% |
  diagonalize:                             639.416   639.416   7.7% |--|
  rotate_psi:                              620.900   620.900   7.5% |--|
 Density:                                  522.693     0.007   0.0% |
  Atomic density matrices:                   1.634     1.634   0.0% |
  Mix:                                     192.939   192.939   2.3% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          327.980   327.973   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              332.866     1.628   0.0% |
  Atomic:                                   83.054    61.983   0.7% |
   XC Correction:                           21.072    21.072   0.3% |
  Calculate atomic Hamiltonians:           166.959   166.959   2.0% ||
  Communicate:                               0.044     0.044   0.0% |
  Poisson:                                   1.260     1.260   0.0% |
  XC 3D grid:                               79.920    79.920   1.0% |
 Orthonormalize:                            23.485     0.002   0.0% |
  calc_s_matrix:                             4.089     4.089   0.0% |
  inverse-cholesky:                          0.371     0.371   0.0% |
  projections:                              12.716    12.716   0.2% |
  rotate_psi_s:                              6.307     6.307   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.736    34.736   0.4% |
-------------------------------------------------------------------
Total:                                              8277.703 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:25:08 2023
