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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 10:54:58 2023
Arch:   x86_64
Pid:    91366
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: 184.37 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        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    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 Au     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 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 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 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:52  -152.892317
iter:   2 10:57:31  -142.910882  -1.24  -1.20
iter:   3 10:58:09  -136.058804  -1.63  -1.27
iter:   4 10:58:49  -139.986644  -0.69  -1.31
iter:   5 10:59:28  -129.992339  -1.18  -1.48
iter:   6 11:00:07  -121.930875  -1.88  -1.67
iter:   7 11:00:46  -119.096816  -2.15  -1.83
iter:   8 11:01:25  -118.699671  -2.54  -1.93
iter:   9 11:02:03  -118.619176  -2.56  -1.99
iter:  10 11:02:42  -118.262717  -2.67  -2.07
iter:  11 11:03:20  -118.054757  -2.94  -2.16
iter:  12 11:04:00  -117.652724  -2.49  -2.25
iter:  13 11:04:37  -117.613907  -3.36  -2.50
iter:  14 11:05:17  -117.611709c -3.69  -2.54
iter:  15 11:05:55  -117.579797c -3.88  -2.64
iter:  16 11:06:34  -117.525148c -3.79  -2.67
iter:  17 11:07:12  -117.521969c -3.91  -2.91
iter:  18 11:07:51  -117.510791c -4.44  -3.03
iter:  19 11:08:28  -117.509527c -4.70  -3.20
iter:  20 11:09:09  -117.509275c -5.03  -3.29
iter:  21 11:09:47  -117.510862c -5.24  -3.39
iter:  22 11:10:27  -117.508750c -5.27  -3.31
iter:  23 11:11:05  -117.508573c -5.59  -3.49
iter:  24 11:11:44  -117.507678c -6.01  -3.54
iter:  25 11:12:22  -117.507735c -5.87  -3.61
iter:  26 11:13:02  -117.507364c -5.87  -3.69
iter:  27 11:13:39  -117.507471c -6.42  -3.96
iter:  28 11:14:19  -117.507437c -6.47  -4.06c
iter:  29 11:14:54  -117.507435c -6.44  -4.04c
iter:  30 11:15:27  -117.507477c -6.89  -4.28c
iter:  31 11:16:09  -117.507391c -7.16  -4.36c
iter:  32 11:16:53  -117.507400c -7.37  -4.41c
iter:  33 11:17:37  -117.507374c -7.43c -4.51c

Converged after 33 iterations.

Dipole moment: (-4.521785, 0.031047, 0.047613) |e|*Ang

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

Kinetic:       -191.049472
Potential:      +19.878480
External:        +0.000000
XC:             +57.610098
Entropy (-ST):   -2.234981
Local:           -2.828989
--------------------------
Free energy:   -118.624864
Extrapolated:  -117.507374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34687    1.46679
  0   304     -0.30009    1.26552
  0   305     -0.28475    1.19291
  0   306     -0.26895    1.11583

  1   303     -0.29490    1.24126
  1   304     -0.27916    1.16583
  1   305     -0.25557    1.04941
  1   306     -0.20947    0.82090


Fermi level: -0.24568

No gap

Forces in eV/Ang:
  0 Pd    0.13261    0.00177   -0.15727
  1 Pd    0.20407   -0.08552    0.05930
  2 Au    0.16711   -0.04914    0.05860
  3 Pd    0.24397   -0.00798   -0.07574
  4 Pd    0.13251    0.00218    0.41393
  5 Pd    0.12381   -0.13501   -0.01964
  6 Pd    0.00451   -0.16061   -0.08085
  7 Pd    0.00569    0.13358    0.05985
  8 Pd   -0.02910    0.02348   -0.16697
  9 Pd   -0.10840   -0.36429    0.11630
 10 Au   -0.02662   -0.00062   -0.63503
 11 Pd    0.20496    0.09028    0.06443
 12 Au    0.16490    0.04846    0.05261
 13 Pd    0.39824    0.00147   -0.01974
 14 Pd   -0.13561    0.00124    0.14620
 15 Pd    0.12311    0.11990   -0.00984
 16 Pd   -0.30050    0.16001   -0.07651
 17 Au   -0.20819   -0.20939   -0.44460
 18 Pd   -0.27518   -0.01825    0.14593
 19 Au   -0.15292    0.63073    0.57747
 20 Au   -0.10828   -0.12413   -0.32254
 21 Pd   -0.13751    0.00168    0.10935
 22 Pd   -0.19443    0.05792   -0.08560
 23 Pd   -0.11402    0.10543   -0.05917
 24 Au   -0.34750   -0.00466   -0.13102
 25 Pd   -0.14196    0.00238    0.06976
 26 Pd   -0.12867    0.15262    0.27659
 27 Pd    0.00478   -0.30332   -0.24737
 28 Pd   -0.00318   -0.15882   -0.04979
 29 Pd    0.02416    0.01595   -0.16021
 30 Au    0.13908   -0.15508    0.28979
 31 Pd    0.02126   -0.00313    0.26644
 32 Pd   -0.19328   -0.06193   -0.09052
 33 Pd   -0.11421   -0.10698   -0.06080
 34 Pd   -0.41241    0.00831    0.03564
 35 Pd    0.14070    0.00053   -0.17813
 36 Pd   -0.12086   -0.14245    0.25738
 37 Pd    0.28501    0.30436   -0.24210
 38 Pd    0.11746    0.14924   -0.06563
 39 Au    0.50954   -0.02909    0.62127
 40 Pd    0.11588    0.10902   -0.22458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001470    0.000177    9.984273    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014064    1.996895   10.005930    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004920    2.000534   12.011307    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018053   -0.000798   11.997873    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001460    0.000218   14.052288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006038    1.991947   14.008931    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988660    1.989386   16.008257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994225    0.013358   16.022327    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985299    0.002348   18.005093    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982817    1.969018   18.033420    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985548    4.010833    9.936497    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014153    6.025370   10.006443    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004699    6.021188   12.010709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.033480    4.011042   12.003474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974648    4.011019   14.025515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005967    6.028332   14.009911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.958159    6.032343   16.008691    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.972838    3.989956   15.971883    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960691    4.009069   18.036383    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.978365    6.079415   18.079537    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.982828    3.998482   19.994983    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985353    0.000168   10.010935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963319    2.011239    9.991440    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987702    2.015990   11.999531    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.948012   -0.000466   11.992346    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984907    0.000238   14.017871    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969895    2.020709   14.038553    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999582    1.975115   15.991605    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982444   -0.015882   16.011363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001520    0.001595   18.005768    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.996670    1.989940   18.050769    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001230    4.010582   10.026644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963434    6.010149    9.990948    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987683    6.005644   11.999368    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.941521    4.011726   12.009011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013174    4.010947   13.993082    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970676    6.002098   14.036633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027604    6.046778   15.992132    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994508    4.025819   16.009779    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.050058    4.007986   18.083916    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994350    6.027244   17.999331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:43  -120.687247  -1.49
iter:   2 11:19:27  -123.458982  -2.03  -1.98
iter:   3 11:20:10  -120.032970  -2.20  -1.85
iter:   4 11:20:54  -118.679210  -2.66  -2.02
iter:   5 11:21:38  -117.912477  -3.12  -2.21
iter:   6 11:22:22  -117.817921  -3.16  -2.54
iter:   7 11:23:06  -117.766506c -3.12  -2.63
iter:   8 11:23:50  -117.759202c -3.99  -2.89
iter:   9 11:24:34  -117.758212c -4.60  -2.98
iter:  10 11:25:19  -117.752317c -4.80  -3.02
iter:  11 11:26:03  -117.750539c -4.32  -3.10
iter:  12 11:26:47  -117.753283c -5.00  -3.32
iter:  13 11:27:31  -117.750326c -5.30  -3.28
iter:  14 11:28:15  -117.749526c -5.10  -3.47
iter:  15 11:28:58  -117.749283c -5.25  -3.66
iter:  16 11:29:43  -117.749953c -5.65  -3.73
iter:  17 11:30:27  -117.749071c -5.95  -3.72
iter:  18 11:31:11  -117.748989c -6.40  -3.98
iter:  19 11:31:55  -117.749043c -6.46  -4.05c
iter:  20 11:32:38  -117.748849c -6.74  -4.07c
iter:  21 11:33:22  -117.748908c -6.79  -4.21c
iter:  22 11:34:05  -117.748902c -6.83  -4.30c
iter:  23 11:34:49  -117.749003c -7.09  -4.45c
iter:  24 11:35:34  -117.748939c -7.46c -4.49c

Converged after 24 iterations.

Dipole moment: (-5.050987, -0.000344, 0.043034) |e|*Ang

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

Kinetic:       -200.227620
Potential:      +27.792296
External:        +0.000000
XC:             +58.690038
Entropy (-ST):   -2.235010
Local:           -2.886147
--------------------------
Free energy:   -118.866444
Extrapolated:  -117.748939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35598    1.46998
  0   304     -0.31127    1.27886
  0   305     -0.29587    1.20647
  0   306     -0.26926    1.07629

  1   303     -0.30048    1.22843
  1   304     -0.29088    1.18245
  1   305     -0.26228    1.04149
  1   306     -0.22113    0.83723


Fermi level: -0.25398

No gap

Forces in eV/Ang:
  0 Pd    0.03845    0.00202   -0.01885
  1 Pd    0.07002   -0.00760   -0.00809
  2 Au   -0.05974    0.04620   -0.02251
  3 Pd    0.03541   -0.00225    0.01376
  4 Pd   -0.03475    0.00085   -0.03134
  5 Pd    0.03141   -0.07296   -0.11065
  6 Pd   -0.07565   -0.02767    0.04585
  7 Pd    0.00926   -0.05397    0.06502
  8 Pd   -0.08687    0.04964   -0.05740
  9 Pd    0.00605   -0.06207    0.00124
 10 Au   -0.01041   -0.00150   -0.19423
 11 Pd    0.07056    0.00974   -0.00742
 12 Au   -0.05947   -0.04657   -0.02381
 13 Pd   -0.08651   -0.00151   -0.03456
 14 Pd   -0.07564    0.00121   -0.15145
 15 Pd    0.02874    0.03145    0.05768
 16 Pd    0.12065   -0.01620    0.05703
 17 Au    0.16107    0.14418    0.27874
 18 Pd   -0.04443    0.03387   -0.02039
 19 Au    0.00652    0.05892    0.12571
 20 Au   -0.09074   -0.10521   -0.25990
 21 Pd   -0.08123    0.00200   -0.04835
 22 Pd   -0.04884    0.04514   -0.01137
 23 Pd    0.00476   -0.03816    0.04181
 24 Au    0.04390    0.00182    0.07237
 25 Pd   -0.00430   -0.00178   -0.08465
 26 Pd    0.00588   -0.03109    0.00583
 27 Pd    0.04334    0.07717    0.10443
 28 Pd   -0.00919    0.09530   -0.02345
 29 Pd    0.07456    0.03518   -0.06046
 30 Au    0.05516   -0.11943    0.09379
 31 Pd    0.00811   -0.00256    0.01986
 32 Pd   -0.04908   -0.04768   -0.01907
 33 Pd    0.00567    0.03680    0.04368
 34 Pd    0.11209    0.00232   -0.05448
 35 Pd    0.00018    0.00073    0.07393
 36 Pd    0.00687    0.03521   -0.14144
 37 Pd   -0.15992   -0.10939    0.11981
 38 Pd   -0.07220   -0.09443    0.14381
 39 Au    0.06646    0.04150    0.09069
 40 Pd    0.05149    0.08950   -0.06449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007117    0.000403    9.980247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023839    1.994971   10.005929    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001227    2.004481   12.009856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.024914   -0.001131   11.998216    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999793    0.000333   14.054796    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010863    1.982818   13.997608    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981164    1.984434   16.011736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995228    0.009786   16.029639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976224    0.007627   17.997083    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981945    1.957855   18.035128    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984145    4.010675    9.908441    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023994    6.027573   10.006579    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001004    6.017195   12.009046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.030262    4.010912   11.999752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965244    4.011157   14.012375    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010515    6.033108   14.015539    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966119    6.032904   16.013346    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986094    4.001508   15.993675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952503    4.012205   18.036334    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.976933    6.093894   18.099963    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.972287    3.986280   19.964622    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975364    0.000391   10.007594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.955791    2.016538    9.989138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986625    2.013614   12.002902    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.947664   -0.000348   11.997792    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.982544    0.000093   14.010363    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968730    2.019682   14.042903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003977    1.978693   15.998669    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981483   -0.008525   16.008342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009298    0.005327   17.997545    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.004076    1.975895   18.064087    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002330    4.010283   10.032258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.955898    6.004542    9.987809    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986695    6.007863   12.002903    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.947102    4.012070   12.004053    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015108    4.011028   13.998041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969716    6.003675   14.026008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015509    6.039995   16.000804    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988895    4.018417   16.023253    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.063639    4.011735   18.101440    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001073    6.037672   17.989828    ( 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 11:36:39  -118.906657  -2.45
iter:   2 11:37:24  -130.375017  -1.88  -2.18
iter:   3 11:38:06  -118.720794  -2.36  -1.69
iter:   4 11:38:50  -117.868012  -2.97  -2.30
iter:   5 11:39:34  -117.812317  -3.66  -2.83
iter:   6 11:40:18  -117.812128c -4.28  -3.09
iter:   7 11:41:01  -117.799071c -4.66  -3.04
iter:   8 11:41:47  -117.797652c -4.67  -3.32
iter:   9 11:42:33  -117.796912c -5.14  -3.45
iter:  10 11:43:20  -117.796699c -5.51  -3.57
iter:  11 11:44:06  -117.796695c -5.66  -3.71
iter:  12 11:44:53  -117.796616c -5.94  -3.80
iter:  13 11:45:39  -117.797092c -6.12  -3.81
iter:  14 11:46:26  -117.796642c -6.18  -3.86
iter:  15 11:47:13  -117.796592c -6.32  -4.08c
iter:  16 11:47:59  -117.796484c -6.49  -4.19c
iter:  17 11:48:46  -117.796413c -6.85  -4.23c
iter:  18 11:49:34  -117.796434c -6.88  -4.31c
iter:  19 11:50:22  -117.796281c -6.69  -4.32c
iter:  20 11:51:09  -117.796360c -7.11  -4.08c
iter:  21 11:51:56  -117.796362c -7.78c -4.62c

Converged after 21 iterations.

Dipole moment: (-5.019363, -0.597153, 0.040142) |e|*Ang

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

Kinetic:       -202.345738
Potential:      +29.533461
External:        +0.000000
XC:             +58.978018
Entropy (-ST):   -2.231466
Local:           -2.846370
--------------------------
Free energy:   -118.912095
Extrapolated:  -117.796362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35743    1.46342
  0   304     -0.31718    1.29168
  0   305     -0.29764    1.19997
  0   306     -0.26992    1.06404

  1   303     -0.30331    1.22703
  1   304     -0.29456    1.18515
  1   305     -0.26472    1.03810
  1   306     -0.22400    0.83600


Fermi level: -0.25710

No gap

Forces in eV/Ang:
  0 Pd    0.01457    0.00120    0.02911
  1 Pd    0.01657    0.01552   -0.00404
  2 Au   -0.03270    0.00737   -0.08142
  3 Pd   -0.06473   -0.02341    0.00090
  4 Pd   -0.00420   -0.00869   -0.04745
  5 Pd   -0.02212    0.05382    0.05833
  6 Pd    0.05409    0.08579   -0.01986
  7 Pd    0.01583    0.00283    0.01025
  8 Pd   -0.02759    0.00503    0.00014
  9 Pd    0.00701   -0.05615   -0.04885
 10 Au    0.01708   -0.00068   -0.11179
 11 Pd    0.01822   -0.01438    0.00123
 12 Au    0.00698   -0.00555   -0.07907
 13 Pd   -0.07744    0.01213   -0.01724
 14 Pd    0.04983   -0.00940    0.05227
 15 Pd   -0.03015   -0.03100    0.01839
 16 Pd    0.05305   -0.05607   -0.01184
 17 Au    0.00743   -0.00761    0.11237
 18 Pd   -0.05454    0.01842   -0.06187
 19 Au    0.00290    0.06379    0.09675
 20 Au   -0.07677   -0.09285   -0.11582
 21 Pd   -0.00228    0.00055   -0.03576
 22 Pd   -0.02970    0.00332    0.00677
 23 Pd    0.04313    0.00652    0.02424
 24 Au    0.06090    0.01740   -0.03757
 25 Pd    0.02234   -0.00889    0.02949
 26 Pd   -0.00315   -0.00674   -0.02540
 27 Pd   -0.02129    0.06185    0.06497
 28 Pd   -0.04546   -0.01124   -0.07729
 29 Pd    0.04894    0.00992   -0.01571
 30 Au    0.00819   -0.03323    0.10585
 31 Pd   -0.00594   -0.00118    0.01139
 32 Pd   -0.02913   -0.00441   -0.00189
 33 Pd    0.01049   -0.00619    0.02677
 34 Pd    0.04976   -0.01309   -0.04478
 35 Pd   -0.02099   -0.00605    0.04119
 36 Pd   -0.01048    0.00643    0.02034
 37 Pd   -0.02826   -0.04209    0.06605
 38 Pd   -0.01750   -0.01529    0.05439
 39 Au    0.08098    0.01781    0.06687
 40 Pd    0.02372    0.06619   -0.04248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013197    0.000717    9.981401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032913    1.995695   10.005702    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.995409    2.007411   11.997308    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.020544   -0.004850   11.998056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999102   -0.000885   14.051712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010972    1.985023   14.000024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985180    1.993508   16.010154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998168    0.009115   16.035518    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966998    0.011394   17.991695    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981828    1.941113   18.029513    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985758    4.010483    9.872516    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033356    6.027199   10.007245    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001083    6.014506   11.996695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019500    4.012658   11.995036    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966700    4.009839   14.013953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009274    6.031844   14.021275    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976444    6.025869   16.013625    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993082    4.005322   16.019439    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938184    4.016537   18.028014    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.975618    6.115265   18.129137    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.954435    3.965029   19.928824    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.968725    0.000605   10.001143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.946042    2.020278    9.988354    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991743    2.013963   12.007971    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.954347    0.002280   11.994321    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983688   -0.001296   14.011122    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.966811    2.019088   14.043236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003222    1.987930   16.010619    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974166   -0.007210   15.994867    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020970    0.008934   17.989720    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.010202    1.962330   18.088932    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002177    4.009925   10.038694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.946237    6.000446    9.985249    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986996    6.007468   12.008427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.954933    4.010359   11.994913    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013924    4.010173   14.005743    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966867    6.004587   14.024898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006535    6.031968   16.013823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983983    4.013064   16.038261    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.086315    4.016242   18.124864    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.008995    6.053890   17.976912    ( 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 11:53:08  -118.649381  -2.42
iter:   2 11:53:55  -126.209799  -2.04  -2.26
iter:   3 11:54:42  -118.437498  -2.48  -1.79
iter:   4 11:55:29  -117.881926  -3.14  -2.38
iter:   5 11:56:16  -117.837599  -3.84  -2.87
iter:   6 11:57:03  -117.833946c -4.56  -3.15
iter:   7 11:57:50  -117.831077c -4.90  -3.22
iter:   8 11:58:36  -117.830256c -4.78  -3.34
iter:   9 11:59:23  -117.829244c -5.27  -3.50
iter:  10 12:00:10  -117.830208c -5.59  -3.66
iter:  11 12:00:57  -117.829247c -5.56  -3.60
iter:  12 12:01:44  -117.829196c -5.86  -3.89
iter:  13 12:02:31  -117.829512c -6.13  -3.87
iter:  14 12:03:17  -117.829173c -6.44  -4.04c
iter:  15 12:04:04  -117.829161c -6.52  -4.17c
iter:  16 12:04:52  -117.829017c -6.79  -4.30c
iter:  17 12:05:38  -117.829076c -6.80  -4.38c
iter:  18 12:06:24  -117.829011c -7.32  -4.43c
iter:  19 12:07:11  -117.829013c -7.46c -4.66c

Converged after 19 iterations.

Dipole moment: (-4.787462, -0.806087, 0.035009) |e|*Ang

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

Kinetic:       -203.915682
Potential:      +30.766960
External:        +0.000000
XC:             +59.278049
Entropy (-ST):   -2.227335
Local:           -2.844672
--------------------------
Free energy:   -118.942681
Extrapolated:  -117.829013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35943    1.45083
  0   304     -0.32319    1.29549
  0   305     -0.30061    1.18933
  0   306     -0.27314    1.05427

  1   303     -0.30689    1.21942
  1   304     -0.29915    1.18231
  1   305     -0.26851    1.03115
  1   306     -0.22897    0.83497


Fermi level: -0.26228

No gap

Forces in eV/Ang:
  0 Pd    0.00273    0.00027   -0.00819
  1 Pd   -0.00381    0.02052    0.00020
  2 Au    0.02909    0.02858   -0.03550
  3 Pd   -0.02413    0.01845    0.02728
  4 Pd    0.01384    0.00233   -0.02450
  5 Pd   -0.02728    0.05224    0.03656
  6 Pd   -0.00267    0.01771   -0.01050
  7 Pd   -0.00626   -0.01042   -0.03668
  8 Pd    0.00072   -0.00893   -0.01135
  9 Pd    0.00680   -0.04048   -0.03549
 10 Au    0.01582    0.00109   -0.03720
 11 Pd   -0.00038   -0.02404   -0.02000
 12 Au   -0.01092   -0.03343   -0.03524
 13 Pd   -0.02897   -0.01282    0.00302
 14 Pd    0.03593    0.00349    0.05027
 15 Pd   -0.02814   -0.04300   -0.00378
 16 Pd    0.01264    0.00561   -0.02684
 17 Au   -0.00488   -0.00964    0.04820
 18 Pd   -0.04719    0.00634   -0.03799
 19 Au    0.00764    0.02754    0.03610
 20 Au   -0.05129   -0.07071    0.00506
 21 Pd    0.03273   -0.00031    0.00598
 22 Pd   -0.01171   -0.01176   -0.02503
 23 Pd   -0.01195    0.00106    0.02513
 24 Au   -0.00324   -0.02270   -0.05075
 25 Pd   -0.00985    0.00291    0.02855
 26 Pd    0.01113    0.02620   -0.01891
 27 Pd    0.01139    0.02911    0.03128
 28 Pd    0.01825    0.01385   -0.04437
 29 Pd    0.02707   -0.00641    0.02719
 30 Au    0.00127    0.00957    0.03706
 31 Pd   -0.02134    0.00100   -0.00238
 32 Pd   -0.00963    0.01441   -0.00548
 33 Pd    0.01495   -0.00467    0.02356
 34 Pd    0.02517    0.01596    0.01456
 35 Pd   -0.01534    0.00169    0.00026
 36 Pd    0.01339   -0.04231    0.03307
 37 Pd    0.00503   -0.01061    0.02702
 38 Pd   -0.00460   -0.00238   -0.02759
 39 Au    0.03795    0.01371    0.04829
 40 Pd    0.00773    0.04249   -0.00100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016923    0.000906    9.979350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.037654    1.998369   10.005724    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.997255    2.013439   11.988112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017686   -0.003291   12.002059    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000658   -0.000861   14.048234    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008311    1.990944   14.003244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984053    1.997344   16.008945    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998353    0.006605   16.033705    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962105    0.012524   17.986263    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982474    1.927091   18.023184    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988184    4.010549    9.848878    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.038705    6.024182   10.004577    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998716    6.007817   11.987534    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011672    4.011235   11.993155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969922    4.010009   14.018661    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006024    6.026444   14.023793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983027    6.024960   16.010841    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.997540    4.007723   16.039118    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924711    4.019506   18.020114    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.975855    6.129815   18.148668    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.938900    3.945200   19.911196    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.968979    0.000679    9.999419    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.939388    2.021020    9.983757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991073    2.013722   12.013952    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.955375   -0.000292   11.987060    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981825   -0.001302   14.013731    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967481    2.022681   14.041908    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005807    1.995521   16.020254    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974501   -0.003072   15.983586    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.030350    0.009991   17.989236    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.014176    1.956107   18.105269    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999275    4.009891   10.041889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.939916    5.999910    9.982814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988934    6.007121   12.014348    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961936    4.012320   11.993198    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011938    4.010196   14.009095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967661    5.998852   14.027029    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001894    6.026654   16.023551    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980573    4.009432   16.041876    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.102436    4.020497   18.143840    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.014250    6.067622   17.970396    ( 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 12:08:22  -118.110174  -2.73
iter:   2 12:09:09  -121.738235  -2.48  -2.50
iter:   3 12:09:55  -117.978943  -2.92  -1.94
iter:   4 12:10:42  -117.846941  -3.67  -2.69
iter:   5 12:11:29  -117.846232c -4.34  -3.23
iter:   6 12:12:16  -117.841174c -4.73  -3.26
iter:   7 12:13:03  -117.841511c -5.13  -3.51
iter:   8 12:13:50  -117.840667c -5.47  -3.55
iter:   9 12:14:38  -117.841240c -5.64  -3.72
iter:  10 12:15:25  -117.840383c -5.75  -3.72
iter:  11 12:16:11  -117.840325c -6.05  -3.90
iter:  12 12:16:58  -117.840527c -6.37  -4.05c
iter:  13 12:17:45  -117.840292c -6.78  -4.19c
iter:  14 12:18:33  -117.840335c -6.61  -4.18c
iter:  15 12:19:19  -117.840275c -6.70  -4.38c
iter:  16 12:20:05  -117.840386c -7.06  -4.49c
iter:  17 12:21:26  -117.840261c -7.43c -4.35c

Converged after 17 iterations.

Dipole moment: (-4.529082, -0.945634, 0.030308) |e|*Ang

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

Kinetic:       -205.462683
Potential:      +32.025132
External:        +0.000000
XC:             +59.560646
Entropy (-ST):   -2.223195
Local:           -2.851759
--------------------------
Free energy:   -118.951859
Extrapolated:  -117.840261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36250    1.44462
  0   304     -0.32848    1.29849
  0   305     -0.30357    1.18128
  0   306     -0.27696    1.05025

  1   303     -0.31053    1.21475
  1   304     -0.30273    1.17724
  1   305     -0.27237    1.02733
  1   306     -0.23258    0.83004


Fermi level: -0.26691

No gap

Forces in eV/Ang:
  0 Pd    0.00191   -0.00170   -0.00696
  1 Pd   -0.00725    0.00653   -0.00903
  2 Au   -0.00668   -0.00188   -0.00774
  3 Pd   -0.00997   -0.00566    0.00393
  4 Pd   -0.00041    0.00565   -0.04060
  5 Pd   -0.01374    0.04134    0.04850
  6 Pd   -0.00267   -0.00387    0.00042
  7 Pd    0.00764   -0.00474   -0.03121
  8 Pd    0.02651   -0.01258   -0.00523
  9 Pd    0.00201   -0.01670   -0.01671
 10 Au   -0.00070    0.00031    0.00244
 11 Pd   -0.00973   -0.00775   -0.00327
 12 Au    0.00761    0.00078   -0.00876
 13 Pd    0.02060    0.00671    0.00955
 14 Pd    0.03243   -0.00011    0.04270
 15 Pd   -0.00942   -0.03420   -0.01999
 16 Pd   -0.01610    0.01684   -0.00636
 17 Au   -0.01314   -0.01463    0.01281
 18 Pd   -0.01122    0.00705   -0.00775
 19 Au    0.00471   -0.01625    0.00523
 20 Au   -0.03136   -0.04153    0.03068
 21 Pd    0.01436   -0.00097    0.02466
 22 Pd    0.00647   -0.00336   -0.00842
 23 Pd   -0.00218    0.00703    0.00219
 24 Au    0.00622    0.00324    0.00398
 25 Pd    0.00033    0.00256    0.02575
 26 Pd    0.01186    0.01020   -0.04037
 27 Pd    0.00852   -0.00985   -0.00298
 28 Pd    0.01273    0.00418   -0.00554
 29 Pd    0.00078   -0.01196    0.02547
 30 Au   -0.00681    0.02813    0.00025
 31 Pd   -0.00845    0.00047    0.00426
 32 Pd    0.00466    0.00284   -0.01601
 33 Pd   -0.01303   -0.00910    0.00360
 34 Pd   -0.01550   -0.00738    0.00708
 35 Pd   -0.02090    0.00144   -0.00809
 36 Pd    0.01189   -0.00937    0.02845
 37 Pd    0.03078    0.02199   -0.00591
 38 Pd   -0.00128    0.02414   -0.03395
 39 Au    0.00075    0.01464    0.03501
 40 Pd   -0.00456    0.00208    0.01033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017929    0.000751    9.978072    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.037944    1.999535   10.004604    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.996386    2.014577   11.985683    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016329   -0.003624   12.003333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000575   -0.000175   14.042625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006473    1.996166   14.008497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982878    1.997213   16.009202    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999285    0.005173   16.030167    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963834    0.011574   17.984429    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982900    1.922697   18.020246    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988413    4.010587    9.844456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.038810    6.022824   10.003652    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998671    6.006432   11.984981    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012116    4.011722   11.993761    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973645    4.010059   14.023140    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.004591    6.021797   14.022261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983139    6.026708   16.010096    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.997983    4.007569   16.045815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.921112    4.021021   18.017816    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.976564    6.130292   18.152879    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.932266    3.936610   19.910455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970212    0.000591   10.001684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.938857    2.021026    9.981948    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990682    2.014155   12.015482    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.956598   -0.000391   11.986953    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981533   -0.000994   14.016455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969090    2.024196   14.036964    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007589    1.996208   16.022233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976097   -0.001105   15.981098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.032406    0.008992   17.991820    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.014345    1.957659   18.108276    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997861    4.009928   10.042882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.939227    5.999868    9.980471    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987832    6.006339   12.016036    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.962203    4.011849   11.993456    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009160    4.010389   14.009224    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969318    5.997090   14.029514    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003484    6.027485   16.025305    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979329    4.010914   16.039437    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.105222    4.023170   18.151223    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.014842    6.070578   17.970280    ( 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 12:22:49  -117.858344  -3.55
iter:   2 12:23:37  -118.238273  -3.63  -3.05
iter:   3 12:24:27  -117.843884  -3.96  -2.42
iter:   4 12:25:16  -117.843628  -5.00  -3.68
iter:   5 12:26:04  -117.843433c -5.68  -3.71
iter:   6 12:26:54  -117.843331c -5.79  -3.80
iter:   7 12:27:43  -117.843091c -5.95  -3.92
iter:   8 12:28:32  -117.843467c -6.39  -4.10c
iter:   9 12:29:21  -117.843011c -6.53  -3.99
iter:  10 12:30:11  -117.843063c -6.72  -4.29c
iter:  11 12:30:56  -117.843047c -6.88  -4.42c
iter:  12 12:31:36  -117.843041c -7.26  -4.57c
iter:  13 12:32:24  -117.843070c -7.40c -4.68c

Converged after 13 iterations.

Dipole moment: (-4.435505, -0.895348, 0.030484) |e|*Ang

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

Kinetic:       -206.136768
Potential:      +32.602132
External:        +0.000000
XC:             +59.656826
Entropy (-ST):   -2.222767
Local:           -2.853877
--------------------------
Free energy:   -118.954454
Extrapolated:  -117.843070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36393    1.44670
  0   304     -0.32945    1.29881
  0   305     -0.30426    1.18024
  0   306     -0.27811    1.05144

  1   303     -0.31102    1.21275
  1   304     -0.30312    1.17472
  1   305     -0.27319    1.02688
  1   306     -0.23299    0.82763


Fermi level: -0.26781

No gap

Forces in eV/Ang:
  0 Pd    0.00582   -0.00076   -0.01216
  1 Pd   -0.00559   -0.00072   -0.00567
  2 Au    0.01506    0.00896   -0.00672
  3 Pd    0.00516    0.00800    0.00368
  4 Pd    0.01094    0.00278   -0.01061
  5 Pd   -0.00168    0.00553    0.01244
  6 Pd   -0.01095   -0.00805    0.00085
  7 Pd    0.00642   -0.00855   -0.02018
  8 Pd    0.00978    0.00202   -0.00277
  9 Pd    0.00733   -0.00603   -0.00923
 10 Au   -0.00474   -0.00063    0.00775
 11 Pd   -0.00629   -0.00014   -0.00657
 12 Au   -0.00102   -0.00762   -0.00488
 13 Pd    0.00510   -0.00784   -0.00413
 14 Pd    0.01175    0.00045    0.01081
 15 Pd    0.00190   -0.00506    0.00091
 16 Pd   -0.00491    0.01516   -0.00714
 17 Au    0.00404    0.00048    0.00972
 18 Pd   -0.00672    0.00158   -0.00084
 19 Au    0.00653   -0.02709   -0.00501
 20 Au   -0.02008   -0.02862    0.01908
 21 Pd    0.00040   -0.00082    0.02088
 22 Pd    0.00355    0.00456   -0.00864
 23 Pd   -0.01186   -0.00402   -0.00125
 24 Au   -0.01271   -0.00964    0.00498
 25 Pd   -0.00381    0.00239    0.00067
 26 Pd   -0.00345    0.00953   -0.00600
 27 Pd    0.01616   -0.00552   -0.00422
 28 Pd    0.00515    0.01271    0.00370
 29 Pd    0.00188    0.00154    0.00908
 30 Au   -0.00605    0.01586   -0.01345
 31 Pd    0.00250   -0.00008   -0.00264
 32 Pd    0.00223   -0.00546   -0.01005
 33 Pd    0.00442    0.00479   -0.00077
 34 Pd   -0.01165    0.00628   -0.00161
 35 Pd   -0.00346    0.00035    0.00563
 36 Pd   -0.00047    0.00036   -0.00109
 37 Pd    0.01227    0.01204   -0.01524
 38 Pd   -0.00958    0.00435   -0.01003
 39 Au   -0.00871    0.00597    0.01703
 40 Pd   -0.00304   -0.00335    0.00790

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.502    22.502   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.635    82.635   1.4% ||
Hamiltonian:                                14.589     0.060   0.0% |
 Atomic:                                     5.560     4.698   0.1% |
  XC Correction:                             0.862     0.862   0.0% |
 Calculate atomic Hamiltonians:              5.911     5.911   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.012     3.012   0.1% |
LCAO initialization:                        63.823     0.381   0.0% |
 LCAO eigensolver:                           5.457     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.313     0.313   0.0% |
  Potential matrix:                          5.036     5.036   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              56.444    56.444   1.0% |
 Set positions (LCAO WFS):                   1.541     0.326   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.878     0.878   0.0% |
  ST tci:                                    0.256     0.256   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.411     0.411   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                5629.169   575.432   9.8% |---|
 Davidson:                                4344.794   879.134  15.0% |-----|
  Apply H:                                 428.259   418.209   7.1% |--|
   HMM T:                                   10.049    10.049   0.2% |
  Subspace diag:                           753.364     0.035   0.0% |
   calc_h_matrix:                          546.487   118.781   2.0% ||
    Apply H:                               427.706   416.977   7.1% |--|
     HMM T:                                 10.729    10.729   0.2% |
   diagonalize:                             16.804    16.804   0.3% |
   rotate_psi:                             190.038   190.038   3.2% ||
  calc. matrices:                         1563.672   740.902  12.6% |----|
   Apply H:                                822.770   802.591  13.7% |----|
    HMM T:                                  20.179    20.179   0.3% |
  diagonalize:                             375.616   375.616   6.4% |--|
  rotate_psi:                              344.750   344.750   5.9% |-|
 Density:                                  411.196     0.008   0.0% |
  Atomic density matrices:                   1.479     1.479   0.0% |
  Mix:                                     157.719   157.719   2.7% ||
  Multipole moments:                         0.151     0.151   0.0% |
  Pseudo density:                          251.839   251.832   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              278.392     1.294   0.0% |
  Atomic:                                   87.529    70.465   1.2% |
   XC Correction:                           17.065    17.065   0.3% |
  Calculate atomic Hamiltonians:           126.380   126.380   2.2% ||
  Communicate:                               0.092     0.092   0.0% |
  Poisson:                                   0.848     0.848   0.0% |
  XC 3D grid:                               62.248    62.248   1.1% |
 Orthonormalize:                            19.355     0.003   0.0% |
  calc_s_matrix:                             3.159     3.159   0.1% |
  inverse-cholesky:                          0.256     0.256   0.0% |
  projections:                              10.611    10.611   0.2% |
  rotate_psi_s:                              5.325     5.325   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      53.624    53.624   0.9% |
-------------------------------------------------------------------
Total:                                              5866.788 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:32:45 2023
