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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 11:02:12 2023
Arch:   x86_64
Pid:    68889
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.03 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      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 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 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 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 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 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 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 11:04:31  -150.753362
iter:   2 11:05:28  -140.629921  -1.31  -1.21
iter:   3 11:06:14  -134.241596  -1.48  -1.28
iter:   4 11:07:05  -128.793271  -0.70  -1.33
iter:   5 11:07:45  -135.974211  -1.29  -1.59
iter:   6 11:08:26  -120.754155  -1.81  -1.57
iter:   7 11:09:17  -118.131756  -2.12  -1.87
iter:   8 11:09:56  -117.441284  -2.37  -1.91
iter:   9 11:10:39  -118.097158  -2.17  -2.00
iter:  10 11:11:34  -117.096638  -3.02  -2.06
iter:  11 11:12:14  -117.022552  -3.14  -2.21
iter:  12 11:12:54  -116.826366c -2.89  -2.31
iter:  13 11:13:38  -116.791255c -3.44  -2.50
iter:  14 11:14:34  -116.771117c -3.72  -2.61
iter:  15 11:15:02  -116.752613c -3.68  -2.73
iter:  16 11:17:46  -116.749097c -4.07  -2.94
iter:  17 11:19:00  -116.761215c -4.40  -3.11
iter:  18 11:21:47  -116.751063c -4.83  -3.05
iter:  19 11:22:47  -116.746959c -4.81  -3.20
iter:  20 11:24:01  -116.746305c -5.49  -3.48
iter:  21 11:25:17  -116.745709c -5.52  -3.56
iter:  22 11:26:35  -116.745356c -5.46  -3.60
iter:  23 11:27:18  -116.745833c -5.84  -3.67
iter:  24 11:28:15  -116.746544c -5.89  -3.59
iter:  25 11:29:11  -116.745629c -5.69  -3.55
iter:  26 11:29:55  -116.745589c -6.27  -3.93
iter:  27 11:30:50  -116.745655c -6.94  -4.07c
iter:  28 11:31:46  -116.745636c -6.41  -4.13c
iter:  29 11:32:39  -116.745654c -6.78  -4.35c
iter:  30 11:33:26  -116.745635c -6.95  -4.35c
iter:  31 11:34:23  -116.745612c -6.98  -4.13c
iter:  32 11:35:18  -116.745607c -7.50c -4.64c

Converged after 32 iterations.

Dipole moment: (-5.352344, 0.065474, 0.031598) |e|*Ang

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

Kinetic:       -180.882353
Potential:      +13.182368
External:        +0.000000
XC:             +54.922662
Entropy (-ST):   -2.186106
Local:           -2.875230
--------------------------
Free energy:   -117.838660
Extrapolated:  -116.745607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32099    1.42014
  0   304     -0.29019    1.28568
  0   305     -0.26790    1.18042
  0   306     -0.25511    1.11787

  1   303     -0.28812    1.27611
  1   304     -0.25872    1.13566
  1   305     -0.24797    1.08254
  1   306     -0.23951    1.04041


Fermi level: -0.23142

No gap

Forces in eV/Ang:
  0 Pd    0.13343   -0.00742    0.09185
  1 Pd    0.00621   -0.00365    0.18202
  2 Pd    0.23205   -0.00383   -0.34220
  3 Pd   -0.10674    0.00922   -0.20836
  4 Pd    0.13229   -0.15098   -0.01972
  5 Au    0.00398   -0.19076   -0.18650
  6 Pd   -0.17063   -0.16948    0.28897
  7 Pd    0.11676    0.14811    0.19534
  8 Pd   -0.11283    0.23200   -0.06242
  9 Pd   -0.00883   -0.24904    0.14098
 10 Pd    0.11823    0.00683    0.10629
 11 Pd   -0.12665    0.01121    0.09643
 12 Pd    0.23144    0.00039   -0.11579
 13 Pd   -0.10943   -0.01167   -0.28203
 14 Pd    0.00714    0.15227   -0.15740
 15 Pd    0.00187    0.11678   -0.16969
 16 Au   -0.39598    0.19637   -0.08564
 17 Au    0.17540   -0.23312   -0.04249
 18 Pd   -0.33784   -0.20444    0.25863
 19 Au    0.16366    0.45248    0.74685
 20 Au   -0.00535   -0.10253   -0.42914
 21 Pd   -0.12722    0.12121   -0.04712
 22 Pd   -0.00547    0.00497   -0.09348
 23 Pd   -0.25133   -0.00426   -0.33558
 24 Au    0.16745    0.01114   -0.31622
 25 Pd   -0.14429   -0.15323    0.27348
 26 Au    0.00308    0.00555    0.36913
 27 Pd    0.17374   -0.15767    0.29233
 28 Pd   -0.11293    0.01736    0.21910
 29 Pd    0.11557    0.09744   -0.20349
 30 Pd    0.00261   -0.01650   -0.19811
 31 Pd   -0.11081   -0.12294   -0.03267
 32 Pd    0.11602   -0.00277   -0.16157
 33 Au   -0.33295    0.00242   -0.13336
 34 Au    0.16509   -0.01540   -0.30697
 35 Pd   -0.01232    0.14934    0.12586
 36 Pd    0.00920   -0.00432    0.27399
 37 Pd    0.31002    0.15711   -0.04869
 38 Pd   -0.12805   -0.01800    0.35044
 39 Pd    0.35769   -0.08946    0.10977
 40 Pd   -0.13185    0.01937   -0.11371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001553   -0.000742   10.009185    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994278    2.005082   10.018202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011414    2.005064   11.971227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982983    0.000922   11.984611    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001438   -0.015098   14.008923    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994055    1.986371   13.992245    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971146    1.988499   16.045239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005332    0.014811   16.035876    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976926    0.023200   18.015547    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992773    1.980543   18.035887    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000032    4.011578   10.010629    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980992    6.017463   10.009643    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011353    6.016381   11.993869    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982713    4.009728   11.977244    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988923    4.026121   13.995155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993843    6.028020   13.993926    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.948611    6.035979   16.007778    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011196    3.987583   16.012093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954425    3.990451   18.047652    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010022    6.061590   18.096474    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993122    4.000642   19.984322    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986382    0.012121    9.995288    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982215    2.005944    9.990652    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.973971    2.005022   11.971889    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.999507    0.001114   11.973826    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984675   -0.015323   14.038243    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983070    2.006002   14.047808    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016478    1.989681   16.045575    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971469    0.001736   16.038252    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010661    0.009744   18.001440    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983023    2.003797   18.001979    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988023    3.998601    9.996733    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994364    6.016065    9.983843    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.965809    6.016585   11.992112    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999271    4.009355   11.974750    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997872    4.025828   14.023481    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983682    6.015910   14.038294    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.030106    6.032053   16.011473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969956    4.009094   16.051386    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034873    4.001948   18.032767    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969577    6.018279   18.010419    ( 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 11:36:53  -123.169701  -1.41
iter:   2 11:38:05  -124.923501  -1.63  -1.82
iter:   3 11:39:02  -125.216245  -1.81  -1.83
iter:   4 11:39:47  -117.553817  -2.49  -1.79
iter:   5 11:40:44  -117.172969  -2.87  -2.35
iter:   6 11:41:40  -117.056426  -3.41  -2.44
iter:   7 11:42:24  -117.054171c -3.41  -2.59
iter:   8 11:43:20  -117.009246c -3.50  -2.62
iter:   9 11:44:16  -116.973231c -4.09  -2.78
iter:  10 11:45:00  -116.970165c -4.60  -3.03
iter:  11 11:45:54  -116.967604c -4.37  -3.11
iter:  12 11:46:50  -116.968332c -4.86  -3.32
iter:  13 11:47:43  -116.967598c -5.43  -3.39
iter:  14 11:48:28  -116.969061c -5.21  -3.50
iter:  15 11:49:25  -116.967699c -5.18  -3.41
iter:  16 11:50:21  -116.966796c -5.64  -3.61
iter:  17 11:51:04  -116.966706c -6.02  -3.81
iter:  18 11:52:00  -116.966579c -5.99  -3.88
iter:  19 11:52:57  -116.966486c -6.44  -3.96
iter:  20 11:53:41  -116.966535c -6.55  -4.13c
iter:  21 11:54:38  -116.966439c -6.63  -4.13c
iter:  22 11:55:34  -116.966474c -6.87  -4.17c
iter:  23 11:56:23  -116.966483c -7.05  -4.37c
iter:  24 11:57:12  -116.966517c -6.81  -4.50c
iter:  25 11:58:10  -116.966509c -7.62c -4.59c

Converged after 25 iterations.

Dipole moment: (-5.228167, -1.391408, 0.026695) |e|*Ang

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

Kinetic:       -185.635974
Potential:      +17.144938
External:        +0.000000
XC:             +55.523970
Entropy (-ST):   -2.190908
Local:           -2.903989
--------------------------
Free energy:   -118.061963
Extrapolated:  -116.966509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32313    1.41828
  0   304     -0.29340    1.28848
  0   305     -0.26999    1.17796
  0   306     -0.25482    1.10365

  1   303     -0.29138    1.27924
  1   304     -0.25753    1.11703
  1   305     -0.24386    1.04918
  1   306     -0.23653    1.01257


Fermi level: -0.23401

No gap

Forces in eV/Ang:
  0 Pd    0.09774   -0.01748   -0.09004
  1 Pd   -0.00525   -0.01125   -0.07040
  2 Pd   -0.03989   -0.00878   -0.02616
  3 Pd   -0.00211    0.00423   -0.06918
  4 Pd   -0.00748    0.01703   -0.05638
  5 Au   -0.00851   -0.01042   -0.01841
  6 Pd    0.05076    0.01027    0.02711
  7 Pd   -0.03450   -0.05559    0.13697
  8 Pd   -0.06954    0.07116    0.03416
  9 Pd    0.00494   -0.12453    0.09835
 10 Pd    0.07982    0.01775   -0.08630
 11 Pd   -0.07562    0.01518   -0.10058
 12 Pd   -0.00921    0.01224   -0.01645
 13 Pd   -0.00129   -0.03223   -0.03072
 14 Pd    0.02640   -0.00517   -0.00151
 15 Pd   -0.04243   -0.00609    0.09931
 16 Au    0.24245   -0.09440    0.21853
 17 Au   -0.07501    0.13092    0.20982
 18 Pd   -0.08598    0.00615    0.04536
 19 Au    0.00305    0.17872    0.17588
 20 Au    0.00722   -0.11817   -0.26977
 21 Pd   -0.06499    0.03063   -0.08391
 22 Pd   -0.00092    0.00125   -0.13301
 23 Pd    0.07166   -0.00814    0.01993
 24 Au   -0.06319    0.00373    0.06371
 25 Pd    0.04308   -0.02379   -0.05092
 26 Au   -0.00436   -0.00281   -0.11489
 27 Pd   -0.03097   -0.00691    0.07538
 28 Pd   -0.01528    0.04003    0.03924
 29 Pd    0.09836    0.05313    0.01231
 30 Pd   -0.00468   -0.03902    0.05486
 31 Pd   -0.04741   -0.03232   -0.07791
 32 Pd    0.02607   -0.00117   -0.09808
 33 Au    0.11156    0.01542   -0.05232
 34 Au   -0.06933   -0.00476    0.02241
 35 Pd    0.04968    0.00008   -0.06671
 36 Pd   -0.08492    0.00048   -0.17664
 37 Pd   -0.10709   -0.02718    0.10864
 38 Pd    0.00260   -0.02091    0.10484
 39 Pd    0.10416    0.00215    0.07717
 40 Pd   -0.06288    0.04111    0.06181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014155   -0.002701   10.001422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993840    2.003841   10.014106    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011403    2.004078   11.962365    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980851    0.001529   11.973651    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003026   -0.016022   14.002679    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993236    1.981866   13.986981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973394    1.986537   16.053248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003818    0.011655   16.053686    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967639    0.034791   18.017999    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993131    1.963071   18.048689    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010490    4.013555   10.003515    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970822    6.019249   10.000860    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014536    6.017667   11.990076    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980619    4.006151   11.968983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991810    4.028308   13.992178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989443    6.029475   14.001263    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.966853    6.029632   16.029078    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006500    3.997087   16.033256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939392    3.987432   18.057024    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.013272    6.088368   18.128227    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993780    3.986458   19.948450    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977313    0.017492    9.985676    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982021    2.006164    9.975080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.976957    2.004095   11.967962    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.995903    0.001703   11.974819    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986592   -0.020552   14.037820    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982670    2.005808   14.042414    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016353    1.986135   16.058687    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967850    0.006230   16.046277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023009    0.017041   17.999082    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982581    1.999425   18.004163    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.981086    3.993023    9.988007    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999166    6.015893    9.970701    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.971503    6.018239   11.984257    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.994983    4.008582   11.971594    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002842    4.028511   14.018765    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.974973    6.015883   14.024744    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.024469    6.032026   16.021953    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967935    4.006587   16.068617    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052162    4.000571   18.042796    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960646    6.022922   18.014841    ( 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 11:59:29  -119.288562  -2.14
iter:   2 12:00:26  -127.088588  -1.84  -2.04
iter:   3 12:01:10  -118.993394  -2.12  -1.78
iter:   4 12:02:06  -117.230877  -2.92  -2.14
iter:   5 12:03:01  -117.049828  -3.50  -2.58
iter:   6 12:03:45  -117.033474c -4.37  -2.89
iter:   7 12:04:39  -117.024311c -4.31  -3.08
iter:   8 12:05:36  -117.022184c -4.49  -3.24
iter:   9 12:06:26  -117.021095c -5.15  -3.37
iter:  10 12:07:13  -117.021634c -5.56  -3.47
iter:  11 12:08:10  -117.020571c -5.55  -3.49
iter:  12 12:09:05  -117.020521c -5.53  -3.72
iter:  13 12:09:49  -117.020385c -6.13  -3.72
iter:  14 12:10:44  -117.020326c -6.01  -3.90
iter:  15 12:11:40  -117.020378c -6.19  -4.00c
iter:  16 12:12:22  -117.020229c -6.58  -4.07c
iter:  17 12:13:20  -117.020102c -6.39  -4.05c
iter:  18 12:14:16  -117.020079c -7.01  -4.36c
iter:  19 12:15:00  -117.020001c -6.86  -4.44c
iter:  20 12:15:55  -117.020030c -7.45c -4.66c

Converged after 20 iterations.

Dipole moment: (-5.279045, -2.231605, 0.019677) |e|*Ang

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

Kinetic:       -189.145149
Potential:      +20.018577
External:        +0.000000
XC:             +56.099809
Entropy (-ST):   -2.190030
Local:           -2.898252
--------------------------
Free energy:   -118.115045
Extrapolated:  -117.020030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32773    1.42513
  0   304     -0.29706    1.29185
  0   305     -0.27405    1.18343
  0   306     -0.25916    1.11064

  1   303     -0.29605    1.28724
  1   304     -0.25911    1.11041
  1   305     -0.24377    1.03413
  1   306     -0.23406    0.98561


Fermi level: -0.23694

No gap

Forces in eV/Ang:
  0 Pd    0.01004   -0.00461   -0.06881
  1 Pd   -0.00010   -0.00282   -0.08464
  2 Pd   -0.07235    0.00147   -0.01677
  3 Pd    0.04042   -0.02136   -0.00373
  4 Pd   -0.03301   -0.01576    0.03205
  5 Au    0.02615    0.04290    0.08327
  6 Pd    0.05279    0.04317   -0.05101
  7 Pd   -0.01851   -0.01216    0.02701
  8 Pd   -0.07236    0.02299    0.07547
  9 Pd    0.00739   -0.08995    0.03210
 10 Pd    0.01475    0.00647   -0.06182
 11 Pd   -0.00789   -0.00124   -0.07529
 12 Pd   -0.04474   -0.00332   -0.01610
 13 Pd    0.03924    0.01047    0.01736
 14 Pd    0.00127   -0.01094    0.04690
 15 Pd    0.01719   -0.01733    0.03731
 16 Au    0.02035   -0.02227    0.08049
 17 Au    0.01215    0.00816    0.14522
 18 Pd   -0.05774    0.00787    0.03479
 19 Au    0.01501    0.11925    0.13324
 20 Au    0.01203   -0.09312   -0.11596
 21 Pd   -0.02158    0.00570   -0.05869
 22 Pd    0.01093   -0.00796   -0.06994
 23 Pd    0.04900   -0.01069    0.01602
 24 Au   -0.01598    0.01523   -0.05735
 25 Pd   -0.00995    0.00922   -0.01727
 26 Au    0.01144    0.01500   -0.02651
 27 Pd   -0.08137    0.06504   -0.04401
 28 Pd    0.06476   -0.05072   -0.07967
 29 Pd    0.07032    0.02671    0.08848
 30 Pd    0.00485   -0.02542    0.10806
 31 Pd   -0.02549   -0.00418   -0.05286
 32 Pd    0.01913    0.00667   -0.04398
 33 Au   -0.00346    0.00121   -0.08758
 34 Au   -0.00283   -0.01335   -0.05547
 35 Pd   -0.04454   -0.02977    0.02388
 36 Pd    0.04922   -0.00415    0.02600
 37 Pd   -0.07599   -0.04349    0.06580
 38 Pd    0.02938    0.01895   -0.04389
 39 Pd    0.03086    0.00935    0.04839
 40 Pd   -0.01327    0.05030    0.06272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024451   -0.004647    9.987033    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993629    2.002636   10.000296    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002407    2.003689   11.951148    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984846   -0.001355   11.964561    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000120   -0.020520   14.003813    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996874    1.984020   13.995030    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981261    1.990440   16.052861    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001197    0.009370   16.070306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.949773    0.047490   18.030596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994407    1.936298   18.062618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020110    4.015795    9.990741    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962358    6.020218    9.984905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011720    6.017909   11.984187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984426    4.005566   11.964042    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993776    4.029394   13.996186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989557    6.028783   14.009716    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976829    6.024372   16.053310    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007373    4.001638   16.067933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.918198    3.984860   18.070524    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.019145    6.127197   18.175081    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995992    3.962577   19.905016    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967354    0.022740    9.970401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983558    2.005101    9.954087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983868    2.001841   11.964827    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992951    0.004536   11.963323    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984738   -0.023706   14.037587    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984250    2.008089   14.038764    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005306    1.992635   16.062425    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974708    0.001131   16.040735    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042383    0.026463   18.009485    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983104    1.992726   18.020343    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971932    3.987874    9.974306    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006124    6.016804    9.954512    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.971013    6.019426   11.964654    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.993656    4.005893   11.958043    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998693    4.026923   14.020964    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977624    6.015177   14.023550    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012371    6.026781   16.037898    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970061    4.007892   16.075370    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.070684    4.000334   18.057330    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952019    6.033690   18.026100    ( 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 12:17:14  -119.921305  -1.97
iter:   2 12:18:11  -125.986183  -1.78  -1.97
iter:   3 12:19:07  -120.173573  -2.06  -1.81
iter:   4 12:19:51  -117.282444  -2.86  -2.04
iter:   5 12:21:08  -117.090107  -3.46  -2.61
iter:   6 12:22:04  -117.077570c -4.19  -2.89
iter:   7 12:22:47  -117.068366c -4.30  -3.00
iter:   8 12:23:43  -117.066163c -4.33  -3.12
iter:   9 12:24:41  -117.061797c -5.05  -3.21
iter:  10 12:25:37  -117.060978c -5.20  -3.36
iter:  11 12:26:21  -117.060889c -5.37  -3.54
iter:  12 12:27:18  -117.060733c -5.59  -3.69
iter:  13 12:28:15  -117.060261c -5.86  -3.68
iter:  14 12:29:10  -117.060223c -6.13  -3.90
iter:  15 12:29:59  -117.060151c -6.12  -3.80
iter:  16 12:30:58  -117.060127c -6.34  -4.14c
iter:  17 12:31:56  -117.060164c -6.92  -4.26c
iter:  18 12:32:52  -117.060210c -7.03  -4.33c
iter:  19 12:33:39  -117.060182c -6.89  -4.38c
iter:  20 12:34:48  -117.060213c -7.34  -4.50c
iter:  21 12:35:47  -117.060138c -7.60c -4.52c

Converged after 21 iterations.

Dipole moment: (-5.186322, -2.664198, 0.010236) |e|*Ang

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

Kinetic:       -194.869573
Potential:      +24.734591
External:        +0.000000
XC:             +57.087835
Entropy (-ST):   -2.186784
Local:           -2.919598
--------------------------
Free energy:   -118.153530
Extrapolated:  -117.060138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33950    1.44218
  0   304     -0.30545    1.29560
  0   305     -0.28353    1.19267
  0   306     -0.26745    1.11422

  1   303     -0.30530    1.29494
  1   304     -0.26679    1.11095
  1   305     -0.25122    1.03352
  1   306     -0.24110    0.98296


Fermi level: -0.24451

No gap

Forces in eV/Ang:
  0 Pd   -0.03519    0.00892   -0.03494
  1 Pd   -0.00470    0.00643   -0.03374
  2 Pd    0.02844   -0.00381    0.02578
  3 Pd   -0.00739    0.02267    0.06142
  4 Pd    0.01079   -0.00574    0.01567
  5 Au   -0.02749    0.02079    0.00527
  6 Pd   -0.00798    0.02988   -0.02286
  7 Pd   -0.00175   -0.01865   -0.03359
  8 Pd   -0.04459   -0.01904    0.06012
  9 Pd   -0.00234   -0.07273   -0.03638
 10 Pd   -0.01547   -0.00759   -0.03343
 11 Pd    0.02336   -0.01491   -0.04873
 12 Pd   -0.02040   -0.00963    0.00300
 13 Pd    0.00434   -0.00310    0.03869
 14 Pd    0.01840    0.00255    0.02873
 15 Pd    0.02023   -0.02937   -0.00826
 16 Au   -0.02142    0.00979    0.01874
 17 Au   -0.00231    0.00721    0.09280
 18 Pd   -0.02680    0.00985    0.00376
 19 Au   -0.00435    0.04808    0.05270
 20 Au    0.00472   -0.03390    0.07804
 21 Pd    0.01745   -0.00450   -0.04831
 22 Pd    0.00333   -0.00589   -0.04103
 23 Pd   -0.01355    0.00105   -0.00207
 24 Au    0.00301   -0.02079   -0.06068
 25 Pd    0.00256   -0.00826    0.00011
 26 Au   -0.00552    0.00701    0.01976
 27 Pd    0.03621    0.01290   -0.03806
 28 Pd    0.00408   -0.00395   -0.07843
 29 Pd    0.04696    0.02123    0.05212
 30 Pd   -0.00793    0.00187    0.02160
 31 Pd    0.00334    0.00314   -0.03545
 32 Pd    0.00162    0.00568   -0.01615
 33 Au    0.00756   -0.02347   -0.00668
 34 Au   -0.00217    0.02412   -0.03250
 35 Pd   -0.02669    0.02525    0.01634
 36 Pd    0.01350   -0.02466    0.03941
 37 Pd   -0.00607    0.00186    0.01691
 38 Pd    0.00319    0.00857   -0.07661
 39 Pd    0.01667    0.00702   -0.00114
 40 Pd    0.02152    0.02795    0.04248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024728   -0.004307    9.977851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992886    2.002959    9.992191    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004299    2.002906   11.950079    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984253    0.001100   11.968249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001296   -0.022518   14.004824    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993919    1.986169   13.996282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982278    1.994678   16.051593    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000165    0.005896   16.073252    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.938151    0.050243   18.041611    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994447    1.917344   18.063571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.022367    4.015696    9.982245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961433    6.018854    9.973384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009235    6.016968   11.982466    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985326    4.004305   11.966170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997186    4.030494   14.000100    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991327    6.025173   14.011855    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.979657    6.023339   16.065257    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006415    4.005348   16.091785    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.906876    3.984853   18.075988    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.020605    6.147556   18.198960    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997215    3.950060   19.898258    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965559    0.024450    9.958830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984282    2.004152    9.940990    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984054    2.001300   11.962884    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992073    0.002568   11.952944    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984972   -0.026614   14.037628    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983795    2.009460   14.039674    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007708    1.994911   16.061107    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975924    0.000432   16.031077    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.055262    0.032803   18.017926    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982097    1.990624   18.026983    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968914    3.985965    9.964937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008883    6.017704    9.946147    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.972845    6.016963   11.957871    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.992316    4.008287   11.950056    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995318    4.030500   14.022688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978198    6.011804   14.025842    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.008005    6.025976   16.045644    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970451    4.008772   16.070552    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.080578    4.000865   18.062424    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.951067    6.040613   18.034898    ( 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 12:37:10  -117.800697  -2.60
iter:   2 12:38:09  -125.357888  -2.12  -2.28
iter:   3 12:39:05  -117.530790  -2.53  -1.81
iter:   4 12:39:52  -117.112887  -3.24  -2.44
iter:   5 12:40:50  -117.086006  -3.91  -2.89
iter:   6 12:41:49  -117.077813c -4.64  -3.06
iter:   7 12:42:47  -117.074507c -5.02  -3.25
iter:   8 12:43:33  -117.073403c -4.89  -3.43
iter:   9 12:44:32  -117.072811c -5.49  -3.58
iter:  10 12:45:34  -117.072779c -5.66  -3.71
iter:  11 12:46:41  -117.072729c -5.83  -3.90
iter:  12 12:47:43  -117.072437c -6.24  -3.84
iter:  13 12:48:31  -117.072473c -6.21  -4.06c
iter:  14 12:49:31  -117.072306c -6.70  -4.22c
iter:  15 12:50:31  -117.072341c -6.67  -4.23c
iter:  16 12:51:43  -117.072351c -7.07  -4.48c
iter:  17 12:52:43  -117.072377c -7.37  -4.57c
iter:  18 12:53:31  -117.072335c -7.57c -4.63c

Converged after 18 iterations.

Dipole moment: (-5.010368, -2.767210, 0.005420) |e|*Ang

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

Kinetic:       -198.944965
Potential:      +28.154067
External:        +0.000000
XC:             +57.740652
Entropy (-ST):   -2.184170
Local:           -2.930004
--------------------------
Free energy:   -118.164420
Extrapolated:  -117.072335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34699    1.45312
  0   304     -0.31075    1.29808
  0   305     -0.28983    1.20009
  0   306     -0.27159    1.11115

  1   303     -0.30843    1.28748
  1   304     -0.27340    1.12008
  1   305     -0.25673    1.03730
  1   306     -0.24454    0.97638


Fermi level: -0.24926

No gap

Forces in eV/Ang:
  0 Pd   -0.01706    0.00818   -0.00804
  1 Pd   -0.00522    0.00112   -0.00831
  2 Pd   -0.01227    0.00606    0.00513
  3 Pd    0.00570   -0.01891    0.00147
  4 Pd   -0.00895   -0.01539    0.00668
  5 Au    0.00988    0.02684    0.04300
  6 Pd   -0.01313   -0.00225    0.01378
  7 Pd    0.00765   -0.00790   -0.02731
  8 Pd   -0.03115   -0.01774    0.02195
  9 Pd   -0.00191   -0.01461   -0.02527
 10 Pd   -0.01540   -0.01268   -0.00620
 11 Pd    0.02512   -0.00205    0.00306
 12 Pd    0.01041   -0.00485   -0.00976
 13 Pd   -0.00293    0.01154   -0.00519
 14 Pd    0.00434    0.00985    0.01597
 15 Pd    0.00574   -0.02079   -0.00338
 16 Au   -0.03033    0.02756   -0.00641
 17 Au    0.01302   -0.01507    0.03667
 18 Pd    0.00152    0.00283    0.01714
 19 Au   -0.00064   -0.00573    0.03174
 20 Au    0.00050   -0.01088    0.04939
 21 Pd    0.00554   -0.01225   -0.01232
 22 Pd    0.00478    0.00364   -0.00169
 23 Pd   -0.00330    0.00153   -0.01162
 24 Au    0.00779    0.00555   -0.01373
 25 Pd   -0.00081   -0.00204   -0.01591
 26 Au    0.00027    0.00594   -0.04515
 27 Pd    0.00355    0.00263   -0.02025
 28 Pd    0.00684   -0.00892   -0.01648
 29 Pd    0.02165    0.00662    0.01831
 30 Pd    0.00091    0.01771   -0.01076
 31 Pd    0.00547    0.00349   -0.01638
 32 Pd   -0.00442   -0.00187   -0.01836
 33 Au   -0.02241    0.00651   -0.00853
 34 Au    0.01614   -0.02056   -0.00923
 35 Pd   -0.02782    0.00306    0.02091
 36 Pd    0.01442   -0.00599    0.01661
 37 Pd    0.01505    0.01715    0.02284
 38 Pd   -0.00102    0.02107   -0.02471
 39 Pd   -0.00689    0.00544   -0.00024
 40 Pd    0.02182    0.01016    0.01282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.023718   -0.003345    9.973566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991967    2.003067    9.988430    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002976    2.003396   11.949898    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984729   -0.000668   11.968495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000472   -0.024987   14.005351    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994353    1.989940   14.001844    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981222    1.995448   16.053582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000631    0.003518   16.072066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.930270    0.049597   18.047622    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994254    1.909020   18.061686    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021885    4.014215    9.978428    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963558    6.018402    9.969827    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010044    6.016223   11.980481    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985075    4.005132   11.965485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998914    4.032135   14.003039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992091    6.021576   14.012861    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.978636    6.025834   16.069727    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007229    4.005516   16.104884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.902949    3.985107   18.080326    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.021074    6.154346   18.211752    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997669    3.944079   19.899731    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965025    0.023727    9.953314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985077    2.004395    9.935907    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984207    2.001269   11.960790    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992343    0.002828   11.948859    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985251   -0.028012   14.035279    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983671    2.010562   14.033169    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008613    1.995640   16.059170    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976877   -0.000480   16.027026    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.062538    0.035944   18.022450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981908    1.991957   18.027715    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968251    3.985481    9.959540    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.009397    6.017681    9.940432    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.971284    6.017334   11.954340    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.993485    4.006173   11.946754    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991336    4.031951   14.025265    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979346    6.010153   14.026993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007974    6.027843   16.051710    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970339    4.011503   16.067487    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.083641    4.001656   18.064615    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952883    6.044173   18.039391    ( 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 12:55:07  -117.217805  -3.19
iter:   2 12:55:49  -118.644322  -2.92  -2.64
iter:   3 12:56:45  -117.192564  -3.20  -2.13
iter:   4 12:57:42  -117.078781  -4.06  -2.72
iter:   5 12:58:29  -117.077902c -4.78  -3.42
iter:   6 12:59:26  -117.076173c -5.17  -3.46
iter:   7 13:00:24  -117.075919c -5.46  -3.72
iter:   8 13:01:23  -117.075739c -5.94  -3.83
iter:   9 13:02:10  -117.075604c -5.99  -3.93
iter:  10 13:03:08  -117.076019c -6.33  -4.11c
iter:  11 13:04:02  -117.075585c -6.52  -3.94
iter:  12 13:04:46  -117.075547c -6.91  -4.25c
iter:  13 13:05:41  -117.075536c -6.71  -4.45c
iter:  14 13:06:39  -117.075506c -7.46c -4.70c

Converged after 14 iterations.

Dipole moment: (-4.885452, -2.486866, 0.004176) |e|*Ang

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

Kinetic:       -201.101095
Potential:      +29.982182
External:        +0.000000
XC:             +58.067735
Entropy (-ST):   -2.183733
Local:           -2.932461
--------------------------
Free energy:   -118.167373
Extrapolated:  -117.075506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34922    1.45461
  0   304     -0.31312    1.30047
  0   305     -0.29261    1.20453
  0   306     -0.27341    1.11101

  1   303     -0.30860    1.27977
  1   304     -0.27668    1.12710
  1   305     -0.25930    1.04091
  1   306     -0.24539    0.97136


Fermi level: -0.25112

No gap

Forces in eV/Ang:
  0 Pd   -0.00347    0.00278    0.00061
  1 Pd   -0.00317   -0.00299    0.00601
  2 Pd    0.02604   -0.00529    0.00663
  3 Pd   -0.00806    0.01234    0.00285
  4 Pd    0.00704    0.00276   -0.00620
  5 Au   -0.00246   -0.00270    0.00289
  6 Pd   -0.02038   -0.01083    0.00115
  7 Pd    0.00624   -0.01104   -0.00542
  8 Pd   -0.00339   -0.00833    0.00595
  9 Pd   -0.00117    0.00528   -0.00294
 10 Pd   -0.00537   -0.00524   -0.00574
 11 Pd    0.00623   -0.00046   -0.00081
 12 Pd    0.00243   -0.00282   -0.01238
 13 Pd   -0.00352   -0.00774   -0.01046
 14 Pd    0.00292    0.00559    0.01336
 15 Pd   -0.00000   -0.00621    0.00955
 16 Au    0.00081    0.00577   -0.01144
 17 Au   -0.00264    0.00859    0.00779
 18 Pd    0.01141    0.00447    0.01489
 19 Au    0.00013   -0.01276    0.00544
 20 Au    0.00077   -0.00923    0.02181
 21 Pd    0.00325   -0.00334   -0.00508
 22 Pd   -0.00017    0.00025   -0.00284
 23 Pd   -0.02637    0.00214   -0.01332
 24 Au    0.00500   -0.01324   -0.00668
 25 Pd   -0.00399   -0.00024   -0.00976
 26 Au    0.00096    0.00201   -0.00051
 27 Pd    0.01840   -0.00938   -0.01056
 28 Pd   -0.00721    0.01554   -0.01260
 29 Pd   -0.00337    0.00135    0.00022
 30 Pd   -0.00153    0.02248   -0.01862
 31 Pd    0.00590    0.00088   -0.00617
 32 Pd   -0.00404   -0.00586   -0.00608
 33 Au    0.00957   -0.00952    0.00638
 34 Au   -0.00457    0.01604   -0.00095
 35 Pd   -0.00409    0.00892    0.00691
 36 Pd   -0.00395   -0.00365   -0.01063
 37 Pd    0.00893    0.01492    0.00457
 38 Pd   -0.00134    0.00492   -0.00811
 39 Pd   -0.00939    0.00329    0.00765
 40 Pd    0.01074   -0.00644    0.00947

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.602    23.601   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.568   102.568   1.4% ||
Hamiltonian:                                24.228     0.068   0.0% |
 Atomic:                                    13.861    13.052   0.2% |
  XC Correction:                             0.809     0.809   0.0% |
 Calculate atomic Hamiltonians:              6.334     6.334   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.899     3.899   0.1% |
LCAO initialization:                        70.779     0.366   0.0% |
 LCAO eigensolver:                           7.254     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.328     0.328   0.0% |
  Potential matrix:                          6.821     6.821   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              61.975    61.975   0.8% |
 Set positions (LCAO WFS):                   1.183     0.227   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.654     0.654   0.0% |
  ST tci:                                    0.230     0.230   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.464     0.464   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                7224.894  1483.623  19.8% |-------|
 Davidson:                                4856.985  1010.087  13.5% |----|
  Apply H:                                 438.598   428.573   5.7% |-|
   HMM T:                                   10.026    10.026   0.1% |
  Subspace diag:                           817.104     0.043   0.0% |
   calc_h_matrix:                          590.044   146.035   2.0% ||
    Apply H:                               444.009   433.450   5.8% |-|
     HMM T:                                 10.558    10.558   0.1% |
   diagonalize:                             22.523    22.523   0.3% |
   rotate_psi:                             204.494   204.494   2.7% ||
  calc. matrices:                         1832.711   916.463  12.2% |----|
   Apply H:                                916.248   895.911  12.0% |----|
    HMM T:                                  20.337    20.337   0.3% |
  diagonalize:                             359.867   359.867   4.8% |-|
  rotate_psi:                              398.619   398.619   5.3% |-|
 Density:                                  489.060     0.006   0.0% |
  Atomic density matrices:                   2.404     2.404   0.0% |
  Mix:                                     174.139   174.139   2.3% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          312.410   312.405   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              375.588     1.323   0.0% |
  Atomic:                                  159.701   142.797   1.9% ||
   XC Correction:                           16.904    16.904   0.2% |
  Calculate atomic Hamiltonians:           134.827   134.827   1.8% ||
  Communicate:                               0.195     0.195   0.0% |
  Poisson:                                   1.025     1.025   0.0% |
  XC 3D grid:                               78.516    78.516   1.0% |
 Orthonormalize:                            19.637     0.002   0.0% |
  calc_s_matrix:                             3.564     3.564   0.0% |
  inverse-cholesky:                          0.372     0.372   0.0% |
  projections:                              10.643    10.643   0.1% |
  rotate_psi_s:                              5.056     5.056   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.843    35.843   0.5% |
-------------------------------------------------------------------
Total:                                              7482.411 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:06:55 2023
