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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    75196
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.67 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 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 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 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:08  -153.953680
iter:   2 11:19:01  -144.850191  -1.24  -1.20
iter:   3 11:19:54  -137.920973  -1.70  -1.26
iter:   4 11:20:47  -127.915317  -0.58  -1.30
iter:   5 11:21:40  -137.730232  -1.28  -1.64
iter:   6 11:22:35  -122.796368  -1.82  -1.58
iter:   7 11:23:28  -120.545784  -2.31  -1.85
iter:   8 11:24:21  -118.979267  -1.92  -1.91
iter:   9 11:25:14  -118.510661  -2.62  -1.99
iter:  10 11:26:08  -118.383191  -2.67  -2.09
iter:  11 11:27:01  -118.386289c -2.75  -2.17
iter:  12 11:27:55  -119.106160  -3.00  -2.33
iter:  13 11:28:48  -118.256442  -3.20  -2.18
iter:  14 11:29:42  -118.112928  -3.34  -2.43
iter:  15 11:30:36  -118.096401c -3.73  -2.61
iter:  16 11:31:29  -118.069579c -3.80  -2.75
iter:  17 11:32:22  -118.062061c -4.29  -2.87
iter:  18 11:33:14  -118.063964c -4.13  -3.02
iter:  19 11:34:08  -118.082047c -4.58  -3.05
iter:  20 11:35:01  -118.056872c -4.42  -2.91
iter:  21 11:35:55  -118.055208c -5.02  -3.33
iter:  22 11:36:46  -118.054860c -5.19  -3.43
iter:  23 11:37:40  -118.054602c -5.64  -3.59
iter:  24 11:38:34  -118.054516c -5.76  -3.72
iter:  25 11:39:27  -118.054490c -6.20  -3.87
iter:  26 11:40:21  -118.054644c -6.48  -3.87
iter:  27 11:41:15  -118.054585c -6.50  -3.88
iter:  28 11:42:09  -118.054472c -6.69  -3.99
iter:  29 11:43:02  -118.054523c -6.80  -4.10c
iter:  30 11:43:53  -118.054446c -6.78  -4.21c
iter:  31 11:44:45  -118.054451c -7.02  -4.48c
iter:  32 11:45:38  -118.054420c -7.68c -4.64c

Converged after 32 iterations.

Dipole moment: (-6.559443, -0.029207, 0.259222) |e|*Ang

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

Kinetic:       -198.541387
Potential:      +23.034823
External:        +0.000000
XC:             +61.654474
Entropy (-ST):   -2.343712
Local:           -3.030474
--------------------------
Free energy:   -119.226277
Extrapolated:  -118.054420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30555    1.40102
  0   307     -0.29535    1.35739
  0   308     -0.24578    1.12534
  0   309     -0.21457    0.96997

  1   306     -0.22027    0.99849
  1   307     -0.18675    0.83247
  1   308     -0.18144    0.80680
  1   309     -0.17600    0.78077


Fermi level: -0.22057

No gap

Forces in eV/Ang:
  0 Pd   -0.19430    0.07992   -0.02447
  1 Au   -0.00001    0.18138   -0.47230
  2 Pd   -0.17836    0.11712   -0.02913
  3 Au   -0.00001    0.01204    0.27312
  4 Pd    0.01368   -0.13366    0.16231
  5 Pd    0.00030    0.12645    0.10759
  6 Pd    0.37069   -0.15845    0.03590
  7 Pd    0.00028    0.11748    0.05620
  8 Pd   -0.00900    0.03600   -0.16455
  9 Pd    0.00043    0.05706    0.08130
 10 Pd   -0.06059   -0.08636    0.10078
 11 Au   -0.00001   -0.18070   -0.46235
 12 Pd   -0.15200   -0.12059    0.22349
 13 Pd    0.00043   -0.00949    0.16838
 14 Pd    0.29248    0.13761   -0.12286
 15 Pd    0.00028   -0.14349    0.17640
 16 Pd   -0.05269    0.15513   -0.09848
 17 Pd    0.00030   -0.16113   -0.15420
 18 Pd    0.12169   -0.04197    0.23939
 19 Au   -0.00001    0.09435    0.55522
 20 Pd    0.00026   -0.06204   -1.00953
 21 Pd    0.19498    0.07993   -0.02446
 22 Pd    0.00036   -0.01372    0.21763
 23 Pd    0.17920    0.11712   -0.02914
 24 Pd    0.00045    0.04499   -0.05125
 25 Pd   -0.01313   -0.13367    0.16230
 26 Au   -0.00001   -0.17489   -0.19636
 27 Pd   -0.37013   -0.15845    0.03591
 28 Pd    0.00028   -0.25153    0.04682
 29 Pd    0.00983    0.03598   -0.16454
 30 Au   -0.00001   -0.19413    0.51179
 31 Pd    0.06127   -0.08637    0.10079
 32 Au   -0.00001    0.01337   -0.30607
 33 Pd    0.15285   -0.12059    0.22349
 34 Pd    0.00043   -0.02943   -0.04982
 35 Pd   -0.29194    0.13762   -0.12286
 36 Pd    0.00028    0.12077   -0.15361
 37 Pd    0.05325    0.15513   -0.09848
 38 Au   -0.00001    0.38522    0.14732
 39 Pd   -0.12083   -0.04195    0.23937
 40 Pd    0.00045    0.09871   -0.08724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968779    0.007992    9.997553    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993656    2.023586    9.952770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970374    2.017160   12.002534    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993655    0.001204   12.032760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989577   -0.013366   14.027125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993686    2.018092   14.021654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.025278    1.989603   16.019933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993684    0.011748   16.021962    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987309    0.003600   18.005335    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993699    2.011153   18.029919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982150    4.002259   10.010078    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993655    5.998273    9.953765    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973009    6.004283   12.027796    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993700    4.009946   12.022286    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017457    4.024656   13.998609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993684    6.001993   14.028535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982940    6.031855   16.006494    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993686    3.994782   16.000922    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000378    4.006698   18.045728    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993655    6.025778   18.077312    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993683    4.004691   19.926284    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.018602    0.007993    9.997554    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982798    2.004076   10.021763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017024    2.017159   12.002533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982807    0.004499   12.000322    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997791   -0.013367   14.027125    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982761    1.987958   13.991259    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.962090    1.989602   16.019933    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982790   -0.025153   16.021025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000087    0.003598   18.005335    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982761    1.986035   18.072968    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005230    4.002258   10.010079    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982760    6.017679    9.969393    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014389    6.004284   12.027796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982805    4.007952   12.000465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969910    4.024657   13.998608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982789    6.028419   13.995534    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004429    6.031856   16.006494    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982761    4.049417   16.031074    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987020    4.006699   18.045727    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982807    6.026213   18.013065    ( 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 11:47:03  -122.012243  -1.63
iter:   2 11:47:58  -153.079232  -1.37  -1.93
iter:   3 11:48:56  -121.790890  -1.93  -1.48
iter:   4 11:50:03  -118.669690  -2.38  -2.01
iter:   5 11:51:06  -118.422059  -3.03  -2.47
iter:   6 11:52:01  -118.404974c -3.30  -2.60
iter:   7 11:52:56  -118.412735c -3.72  -2.57
iter:   8 11:53:51  -118.301448c -3.43  -2.59
iter:   9 11:54:46  -118.288532c -4.03  -2.90
iter:  10 11:55:40  -118.287272c -4.58  -3.08
iter:  11 11:56:35  -118.285871c -4.76  -3.14
iter:  12 11:57:30  -118.289981c -4.90  -3.21
iter:  13 11:58:25  -118.286375c -4.68  -3.17
iter:  14 11:59:20  -118.284144c -5.26  -3.34
iter:  15 12:00:15  -118.283999c -5.53  -3.48
iter:  16 12:01:10  -118.283370c -5.42  -3.65
iter:  17 12:02:06  -118.283220c -5.68  -3.88
iter:  18 12:03:02  -118.283396c -5.95  -3.97
iter:  19 12:03:57  -118.283351c -6.37  -3.92
iter:  20 12:04:51  -118.283074c -6.47  -3.91
iter:  21 12:05:47  -118.283181c -6.60  -4.13c
iter:  22 12:06:41  -118.283115c -6.80  -4.28c
iter:  23 12:07:36  -118.283114c -7.15  -4.39c
iter:  24 12:08:31  -118.283135c -7.18  -4.48c
iter:  25 12:09:27  -118.283140c -7.08  -4.56c
iter:  26 12:10:22  -118.283133c -7.47c -4.63c

Converged after 26 iterations.

Dipole moment: (-6.623833, 0.513395, 0.255438) |e|*Ang

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

Kinetic:       -203.443924
Potential:      +27.006247
External:        +0.000000
XC:             +62.380628
Entropy (-ST):   -2.343357
Local:           -3.054405
--------------------------
Free energy:   -119.454811
Extrapolated:  -118.283133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31186    1.39102
  0   307     -0.30258    1.35105
  0   308     -0.25617    1.13375
  0   309     -0.22714    0.98945

  1   306     -0.22739    0.99066
  1   307     -0.19682    0.83924
  1   308     -0.19006    0.80652
  1   309     -0.18387    0.77689


Fermi level: -0.22925

No gap

Forces in eV/Ang:
  0 Pd   -0.00559    0.01718    0.07132
  1 Au    0.00020    0.00516   -0.15713
  2 Pd    0.09172   -0.01141   -0.02147
  3 Au    0.00031    0.00511   -0.09909
  4 Pd    0.02810   -0.01373    0.03985
  5 Pd    0.00035   -0.03040   -0.08291
  6 Pd   -0.10778    0.04365    0.02521
  7 Pd    0.00028   -0.09569    0.09709
  8 Pd    0.01130    0.01226   -0.06912
  9 Pd    0.00038   -0.10143    0.03361
 10 Pd   -0.03036   -0.01151    0.07119
 11 Au    0.00018   -0.00890   -0.09944
 12 Pd    0.00153    0.01611   -0.05261
 13 Pd    0.00038   -0.01202   -0.09429
 14 Pd   -0.04262   -0.02086    0.06231
 15 Pd    0.00038    0.02737    0.11619
 16 Pd    0.12835   -0.00468    0.05576
 17 Pd    0.00035    0.09813    0.11933
 18 Pd   -0.09413   -0.03120   -0.03828
 19 Au    0.00020    0.24663    0.07394
 20 Pd    0.00034   -0.13291   -0.39606
 21 Pd    0.00569    0.01719    0.07129
 22 Pd    0.00030    0.00002    0.06441
 23 Pd   -0.09159   -0.01162   -0.02160
 24 Pd    0.00038   -0.08078   -0.04330
 25 Pd   -0.02753   -0.01382    0.03973
 26 Au    0.00026    0.09722    0.25818
 27 Pd    0.10760    0.04354    0.02525
 28 Pd    0.00026    0.08816    0.01840
 29 Pd   -0.01069    0.01207   -0.06911
 30 Au    0.00020   -0.01994    0.11994
 31 Pd    0.03074   -0.01156    0.07115
 32 Au    0.00019   -0.00821   -0.16751
 33 Pd   -0.00133    0.01630   -0.05272
 34 Pd    0.00039    0.06979    0.03092
 35 Pd    0.04268   -0.02075    0.06221
 36 Pd    0.00027   -0.01647   -0.06757
 37 Pd   -0.12786   -0.00462    0.05580
 38 Au    0.00025   -0.19136    0.02284
 39 Pd    0.09434   -0.03105   -0.03804
 40 Pd    0.00041    0.06909    0.04376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964441    0.011373   10.004735    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993677    2.027630    9.926824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976783    2.018189   11.999670    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993688    0.001985   12.027384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992855   -0.017412   14.034525    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993730    2.017264   14.014828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.020846    1.991237   16.023328    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993720    0.003741   16.033460    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988348    0.005609   17.994752    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993748    2.001369   18.035090    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.977726    3.999362   10.019656    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993675    5.993840    9.934198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970248    6.003691   12.026452    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993750    4.008474   12.015409    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018512    4.025066   14.002930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993730    6.002169   14.044395    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995696    6.034339   16.010582    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993730    4.002210   16.010758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992619    4.002542   18.046227    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993676    6.054055   18.095930    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993724    3.989237   19.864363    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022964    0.011375   10.004732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982837    2.003814   10.032862    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010646    2.018166   11.999655    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982857   -0.003302   11.994690    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994585   -0.017422   14.034511    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982789    1.995024   14.015181    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.966512    1.991225   16.023334    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982823   -0.020534   16.023899    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999130    0.005586   17.994754    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982782    1.980159   18.095685    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.009707    3.999355   10.019652    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982780    6.017056    9.945531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.017187    6.003712   12.026441    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982854    4.014874   12.002824    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968871    4.025078   14.002918    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982824    6.028976   13.985328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991735    6.034345   16.010585    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982788    4.036297   16.036360    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994817    4.002560   18.046252    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982860    6.035526   18.016081    ( 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 12:11:45  -119.424839  -2.31
iter:   2 12:12:40  -133.775472  -1.81  -2.16
iter:   3 12:13:34  -119.600746  -2.33  -1.67
iter:   4 12:14:19  -118.425909  -2.89  -2.27
iter:   5 12:15:11  -118.352784  -3.58  -2.81
iter:   6 12:16:06  -118.352836c -4.32  -3.06
iter:   7 12:17:01  -118.343016c -4.67  -3.12
iter:   8 12:17:57  -118.340083c -4.45  -3.26
iter:   9 12:18:53  -118.340224c -5.06  -3.44
iter:  10 12:19:47  -118.339426c -5.49  -3.52
iter:  11 12:20:42  -118.339296c -5.41  -3.63
iter:  12 12:21:36  -118.339542c -5.60  -3.79
iter:  13 12:22:20  -118.339212c -5.87  -3.78
iter:  14 12:23:12  -118.339402c -6.33  -3.96
iter:  15 12:24:06  -118.339070c -6.19  -3.95
iter:  16 12:25:00  -118.338994c -6.59  -4.24c
iter:  17 12:25:54  -118.339016c -6.74  -4.35c
iter:  18 12:26:49  -118.338933c -6.99  -4.29c
iter:  19 12:27:44  -118.338941c -7.34  -4.58c
iter:  20 12:28:35  -118.338945c -7.49c -4.68c

Converged after 20 iterations.

Dipole moment: (-6.621794, 0.896774, 0.250661) |e|*Ang

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

Kinetic:       -204.538887
Potential:      +27.820496
External:        +0.000000
XC:             +62.586145
Entropy (-ST):   -2.338804
Local:           -3.037297
--------------------------
Free energy:   -119.508347
Extrapolated:  -118.338945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31794    1.37849
  0   307     -0.31173    1.35161
  0   308     -0.26463    1.13100
  0   309     -0.24105    1.01388

  1   306     -0.23314    0.97433
  1   307     -0.20417    0.83113
  1   308     -0.19581    0.79079
  1   309     -0.19001    0.76325


Fermi level: -0.23827

No gap

Forces in eV/Ang:
  0 Pd    0.02656   -0.00033    0.03110
  1 Au    0.00015   -0.01915   -0.09472
  2 Pd    0.02408   -0.03128    0.05220
  3 Au    0.00014   -0.04682   -0.09253
  4 Pd    0.00439    0.02878   -0.02048
  5 Pd    0.00014   -0.02682    0.00615
  6 Pd   -0.02054    0.03581    0.01964
  7 Pd    0.00020    0.04133    0.00115
  8 Pd   -0.02939    0.03294    0.00105
  9 Pd    0.00024   -0.15548   -0.07622
 10 Pd   -0.02142    0.00658    0.02042
 11 Au    0.00016    0.01538   -0.02361
 12 Pd    0.06401    0.02427   -0.06505
 13 Pd    0.00022    0.03485   -0.05921
 14 Pd   -0.02765   -0.01193    0.04107
 15 Pd    0.00025    0.02104   -0.04325
 16 Pd   -0.02049   -0.06611    0.05782
 17 Pd    0.00017    0.01995    0.12506
 18 Pd   -0.12012    0.01062   -0.09565
 19 Au    0.00020    0.13790    0.03859
 20 Pd    0.00023   -0.09718   -0.08994
 21 Pd   -0.02641   -0.00033    0.03107
 22 Pd    0.00022    0.00895    0.03785
 23 Pd   -0.02338   -0.03133    0.05212
 24 Pd    0.00022    0.01677    0.06036
 25 Pd   -0.00373    0.02873   -0.02056
 26 Au    0.00007   -0.00037   -0.02285
 27 Pd    0.02099    0.03576    0.01964
 28 Pd    0.00023    0.01274   -0.00513
 29 Pd    0.02986    0.03272    0.00108
 30 Au    0.00016   -0.01612    0.09485
 31 Pd    0.02177    0.00654    0.02046
 32 Au    0.00016   -0.01538   -0.11134
 33 Pd   -0.06359    0.02434   -0.06517
 34 Pd    0.00013    0.00350    0.05383
 35 Pd    0.02815   -0.01192    0.04094
 36 Pd    0.00021   -0.02941    0.07679
 37 Pd    0.02103   -0.06603    0.05802
 38 Au    0.00009    0.01328    0.04071
 39 Pd    0.12070    0.01077   -0.09563
 40 Pd    0.00032    0.02371   -0.01305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964718    0.013387   10.011842    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993707    2.028143    9.899126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981383    2.015257   12.005395    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993721   -0.004018   12.014571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994950   -0.016226   14.036121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993770    2.014232   14.013642    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.019089    1.995590   16.027742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993764    0.006964   16.038917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984681    0.011264   17.989127    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993804    1.976344   18.027454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972438    3.998359   10.027301    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993704    5.992650    9.919036    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976668    6.005819   12.018722    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993804    4.012562   12.005709    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017476    4.024690   14.009420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993786    6.003996   14.046551    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997853    6.027539   16.019467    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993774    4.006811   16.030859    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973816    4.001914   18.035201    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993712    6.085674   18.113482    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993775    3.968878   19.817881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022723    0.013391   10.011835    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982887    2.004824   10.044467    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006160    2.015217   12.005365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982912   -0.003938   12.000193    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992614   -0.016247   14.036091    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982811    1.996573   14.020593    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.968333    1.995567   16.027750    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982870   -0.018824   16.024780    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002903    0.011203   17.989132    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982813    1.973930   18.122349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015072    3.998344   10.027301    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982811    6.014786    9.917748    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010847    6.005859   12.018689    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982896    4.018045   12.010815    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969988    4.024710   14.009386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982869    6.026130   13.990345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989683    6.027559   16.019498    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982811    4.035628   16.045347    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013724    4.001959   18.035239    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982930    6.043495   18.014873    ( 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 12:29:49  -120.721835  -2.30
iter:   2 12:30:35  -147.275977  -1.49  -2.01
iter:   3 12:31:27  -121.056135  -2.09  -1.52
iter:   4 12:32:24  -118.546085  -2.57  -2.11
iter:   5 12:33:17  -118.389602  -3.27  -2.68
iter:   6 12:34:07  -118.389374c -4.20  -3.01
iter:   7 12:35:04  -118.376760c -4.50  -3.08
iter:   8 12:35:59  -118.370842c -4.31  -3.20
iter:   9 12:36:54  -118.373096c -4.93  -3.35
iter:  10 12:37:45  -118.369794c -5.16  -3.31
iter:  11 12:38:41  -118.369526c -5.69  -3.60
iter:  12 12:39:30  -118.369210c -5.42  -3.66
iter:  13 12:40:19  -118.369381c -5.61  -3.78
iter:  14 12:41:11  -118.369033c -6.25  -3.79
iter:  15 12:42:03  -118.368967c -6.13  -3.94
iter:  16 12:42:56  -118.368752c -6.29  -4.11c
iter:  17 12:43:50  -118.368806c -6.89  -4.38c
iter:  18 12:44:43  -118.368823c -7.16  -4.40c
iter:  19 12:45:38  -118.368811c -7.21  -4.33c
iter:  20 12:46:29  -118.368819c -7.30  -4.57c
iter:  21 12:47:17  -118.368804c -7.60c -4.67c

Converged after 21 iterations.

Dipole moment: (-6.479869, 0.166340, 0.242921) |e|*Ang

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

Kinetic:       -205.530234
Potential:      +28.559163
External:        +0.000000
XC:             +62.795331
Entropy (-ST):   -2.333704
Local:           -3.026212
--------------------------
Free energy:   -119.535656
Extrapolated:  -118.368804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32515    1.36831
  0   307     -0.31892    1.34109
  0   308     -0.27187    1.11951
  0   309     -0.25477    1.03453

  1   306     -0.23915    0.95648
  1   307     -0.21330    0.82892
  1   308     -0.20139    0.77175
  1   309     -0.19636    0.74806


Fermi level: -0.24786

No gap

Forces in eV/Ang:
  0 Pd   -0.00066   -0.00033   -0.00991
  1 Au    0.00016   -0.00469    0.00210
  2 Pd    0.03583   -0.00407    0.02876
  3 Au    0.00019    0.01364   -0.02284
  4 Pd    0.00566   -0.00303   -0.01109
  5 Pd    0.00023    0.01460    0.02240
  6 Pd   -0.03152    0.01102   -0.01376
  7 Pd    0.00023    0.00112   -0.08385
  8 Pd   -0.05706    0.02116    0.03687
  9 Pd    0.00015   -0.07324   -0.06757
 10 Pd   -0.00992   -0.00540   -0.00416
 11 Au    0.00016    0.00269   -0.02382
 12 Pd   -0.01505    0.00255   -0.01964
 13 Pd    0.00014   -0.01498   -0.00285
 14 Pd    0.01831    0.00489    0.00739
 15 Pd    0.00023   -0.00124   -0.02852
 16 Pd   -0.00582    0.00125    0.01174
 17 Pd    0.00016    0.00806    0.06424
 18 Pd   -0.01812    0.02316   -0.02751
 19 Au    0.00019   -0.01507    0.01524
 20 Pd    0.00014   -0.04824    0.00431
 21 Pd    0.00097   -0.00030   -0.00990
 22 Pd    0.00023    0.00419    0.02606
 23 Pd   -0.03527   -0.00407    0.02865
 24 Pd    0.00020   -0.03774    0.03187
 25 Pd   -0.00533   -0.00308   -0.01111
 26 Au    0.00025   -0.00827   -0.03967
 27 Pd    0.03208    0.01103   -0.01378
 28 Pd    0.00025    0.01627   -0.02303
 29 Pd    0.05732    0.02102    0.03696
 30 Au    0.00018   -0.01087    0.03759
 31 Pd    0.01016   -0.00542   -0.00414
 32 Au    0.00018    0.00808    0.00612
 33 Pd    0.01572    0.00254   -0.01964
 34 Pd    0.00014    0.02988    0.02519
 35 Pd   -0.01783    0.00492    0.00734
 36 Pd    0.00019   -0.00233    0.04110
 37 Pd    0.00617    0.00126    0.01175
 38 Au    0.00021   -0.01131   -0.03858
 39 Pd    0.01852    0.02331   -0.02766
 40 Pd    0.00027    0.03033    0.01879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964146    0.014052   10.012463    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993734    2.028159    9.892035    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986982    2.014450   12.009573    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993753   -0.003276   12.009350    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996301   -0.016865   14.035832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993809    2.015521   14.015625    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014811    1.997697   16.027138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993803    0.006986   16.030702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977200    0.014998   17.991593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993836    1.962378   18.018474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.969896    3.997205   10.029022    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993731    5.992242    9.911469    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975541    6.006343   12.015073    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993835    4.011274   12.003230    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019842    4.025359   14.011715    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993828    6.004064   14.045017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998639    6.026897   16.022687    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993806    4.009130   16.042841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967841    4.004220   18.030223    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993743    6.091782   18.120380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993804    3.958132   19.804231    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023342    0.014059   10.012456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982927    2.005470   10.050758    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000653    2.014406   12.009526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982950   -0.009331   12.004442    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991332   -0.016896   14.035796    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982847    1.996348   14.018719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.972690    1.997672   16.027145    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982912   -0.016310   16.022417    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010441    0.014913   17.991609    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982842    1.970886   18.133839    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017662    3.997186   10.029025    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982839    6.015345    9.911444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012072    6.006388   12.015037    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982925    4.022833   12.015402    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.967696    4.025385   14.011670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982903    6.025508   13.995146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988964    6.026920   16.022724    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982843    4.033207   16.042735    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.019769    4.004291   18.030248    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982979    6.049450   18.017177    ( 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 12:48:37  -118.581021  -2.99
iter:   2 12:49:28  -122.754704  -2.54  -2.55
iter:   3 12:50:18  -118.435963  -2.97  -1.92
iter:   4 12:51:08  -118.380643  -3.84  -2.87
iter:   5 12:51:59  -118.379495c -4.69  -3.41
iter:   6 12:52:53  -118.377803c -5.03  -3.47
iter:   7 12:53:46  -118.377095c -5.23  -3.58
iter:   8 12:54:40  -118.376978c -5.53  -3.75
iter:   9 12:55:34  -118.377626c -5.97  -3.88
iter:  10 12:56:28  -118.377010c -6.02  -3.70
iter:  11 12:57:22  -118.376902c -6.06  -4.06c
iter:  12 12:58:15  -118.376952c -6.50  -4.19c
iter:  13 12:59:06  -118.376852c -6.85  -4.24c
iter:  14 12:59:56  -118.376808c -6.96  -4.34c
iter:  15 13:00:49  -118.376845c -7.28  -4.52c
iter:  16 13:01:42  -118.376803c -6.97  -4.31c
iter:  17 13:02:32  -118.376811c -7.61c -4.56c

Converged after 17 iterations.

Dipole moment: (-6.362342, -0.076470, 0.239764) |e|*Ang

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

Kinetic:       -206.009290
Potential:      +28.943690
External:        +0.000000
XC:             +62.882693
Entropy (-ST):   -2.330596
Local:           -3.028606
--------------------------
Free energy:   -119.542109
Extrapolated:  -118.376811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32818    1.36726
  0   307     -0.32044    1.33332
  0   308     -0.27365    1.11216
  0   309     -0.25936    1.04114

  1   306     -0.24174    0.95312
  1   307     -0.21688    0.83043
  1   308     -0.20394    0.76836
  1   309     -0.19880    0.74418


Fermi level: -0.25113

No gap

Forces in eV/Ang:
  0 Pd   -0.00405    0.00246   -0.01508
  1 Au    0.00016   -0.00078    0.01461
  2 Pd   -0.00046    0.00160    0.00909
  3 Au    0.00023   -0.00580   -0.00009
  4 Pd    0.00117   -0.00707   -0.01169
  5 Pd    0.00024    0.01684    0.03287
  6 Pd   -0.01292   -0.00796   -0.00493
  7 Pd    0.00019   -0.01139   -0.01204
  8 Pd   -0.01403   -0.00127    0.01589
  9 Pd    0.00013   -0.03027   -0.04312
 10 Pd   -0.00287   -0.00462   -0.00876
 11 Au    0.00019   -0.00243   -0.00743
 12 Pd    0.00353   -0.00241   -0.00182
 13 Pd    0.00017    0.00754   -0.00051
 14 Pd    0.02043    0.01182    0.00384
 15 Pd    0.00018   -0.01232   -0.02329
 16 Pd   -0.00917    0.02002    0.00917
 17 Pd    0.00020   -0.00279    0.01432
 18 Pd   -0.00143    0.01018    0.00054
 19 Au    0.00015    0.00099   -0.00525
 20 Pd    0.00015   -0.04543    0.01485
 21 Pd    0.00439    0.00248   -0.01507
 22 Pd    0.00023   -0.00197    0.03757
 23 Pd    0.00089    0.00162    0.00906
 24 Pd    0.00019   -0.00439    0.00989
 25 Pd   -0.00084   -0.00706   -0.01169
 26 Au    0.00024   -0.00702   -0.05229
 27 Pd    0.01345   -0.00798   -0.00490
 28 Pd    0.00017    0.00373   -0.00975
 29 Pd    0.01426   -0.00136    0.01599
 30 Au    0.00016    0.02298    0.01224
 31 Pd    0.00310   -0.00463   -0.00875
 32 Au    0.00019    0.00625    0.01591
 33 Pd   -0.00317   -0.00241   -0.00181
 34 Pd    0.00020   -0.00089    0.01282
 35 Pd   -0.02009    0.01180    0.00384
 36 Pd    0.00021    0.00091    0.02711
 37 Pd    0.00951    0.02003    0.00915
 38 Au    0.00025    0.01083   -0.01357
 39 Pd    0.00154    0.01028    0.00052
 40 Pd    0.00017    0.00630   -0.00232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963394    0.014715   10.011051    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993765    2.028092    9.890771    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989037    2.014339   12.011948    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993797   -0.003977   12.007123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997031   -0.018094   14.034369    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993856    2.018007   14.020284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011173    1.997472   16.026511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993842    0.004872   16.027489    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973225    0.015990   17.993982    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993867    1.953320   18.010048    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968536    3.996158   10.028806    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993765    5.991715    9.907536    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975866    6.006277   12.013390    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993871    4.012000   12.001760    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023087    4.027077   14.013357    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993867    6.002537   14.042047    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998355    6.029403   16.025335    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993845    4.010021   16.049133    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965144    4.006077   18.028546    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993774    6.095592   18.122236    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993836    3.947688   19.799492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024157    0.014727   10.011044    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982974    2.005383   10.058338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998685    2.014295   12.011890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982991   -0.011879   12.006815    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990671   -0.018128   14.034330    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982893    1.995902   14.012463    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.976425    1.997443   16.026523    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982950   -0.014559   16.020535    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014469    0.015882   17.994016    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982875    1.973090   18.139828    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.019070    3.996137   10.028810    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982876    6.016286    9.910511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011827    6.006325   12.013353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982963    4.024456   12.018766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.964520    4.027103   14.013308    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982945    6.025321   13.999946    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989319    6.029429   16.025371    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982888    4.032942   16.040422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022502    4.006169   18.028566    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983020    6.052482   18.017700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:03:53  -118.391339  -3.39
iter:   2 13:04:46  -118.414516  -4.10  -3.32
iter:   3 13:05:40  -118.402525c -4.33  -2.91
iter:   4 13:06:33  -118.381357c -4.87  -3.02
iter:   5 13:07:25  -118.380270c -5.45  -3.60
iter:   6 13:08:18  -118.379977c -5.66  -3.77
iter:   7 13:09:07  -118.379918c -5.77  -3.88
iter:   8 13:10:01  -118.379919c -6.05  -4.05c
iter:   9 13:10:55  -118.379994c -6.29  -4.18c
iter:  10 13:11:47  -118.380077c -6.54  -4.22c
iter:  11 13:12:42  -118.379899c -6.66  -4.11c
iter:  12 13:13:38  -118.379923c -6.95  -4.41c
iter:  13 13:14:34  -118.379871c -7.23  -4.56c
iter:  14 13:15:29  -118.379865c -7.35  -4.66c
iter:  15 13:16:25  -118.379873c -7.41c -4.80c

Converged after 15 iterations.

Dipole moment: (-6.292756, 0.054089, 0.238020) |e|*Ang

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

Kinetic:       -206.260030
Potential:      +29.164869
External:        +0.000000
XC:             +62.918310
Entropy (-ST):   -2.329747
Local:           -3.038150
--------------------------
Free energy:   -119.544747
Extrapolated:  -118.379873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32959    1.36801
  0   307     -0.32060    1.32854
  0   308     -0.27387    1.10714
  0   309     -0.26090    1.04268

  1   306     -0.24345    0.95546
  1   307     -0.21849    0.83225
  1   308     -0.20475    0.76632
  1   309     -0.19988    0.74344


Fermi level: -0.25236

No gap

Forces in eV/Ang:
  0 Pd   -0.00440    0.00344   -0.00771
  1 Au    0.00014    0.00206    0.01848
  2 Pd    0.00584    0.00393   -0.00039
  3 Au    0.00016   -0.00041    0.00624
  4 Pd    0.00319   -0.00403   -0.00779
  5 Pd    0.00022   -0.00027    0.00909
  6 Pd   -0.01008   -0.01026   -0.00697
  7 Pd    0.00019   -0.00680   -0.00632
  8 Pd   -0.00593    0.00233    0.01091
  9 Pd    0.00016   -0.00234   -0.01720
 10 Pd   -0.00220   -0.00370   -0.00365
 11 Au    0.00016   -0.00439    0.00205
 12 Pd    0.00021   -0.00511   -0.00015
 13 Pd    0.00016    0.00344   -0.00417
 14 Pd    0.00512    0.00814    0.00208
 15 Pd    0.00014   -0.00138   -0.00055
 16 Pd   -0.00399    0.00916   -0.00354
 17 Pd    0.00019    0.00396    0.00101
 18 Pd    0.00861    0.00614    0.00948
 19 Au    0.00008   -0.02365    0.00970
 20 Pd    0.00011   -0.03028   -0.01027
 21 Pd    0.00481    0.00345   -0.00773
 22 Pd    0.00022   -0.00248    0.02794
 23 Pd   -0.00541    0.00397   -0.00038
 24 Pd    0.00017   -0.00793   -0.00321
 25 Pd   -0.00277   -0.00400   -0.00777
 26 Au    0.00017    0.00141   -0.01531
 27 Pd    0.01061   -0.01028   -0.00689
 28 Pd    0.00015    0.01121   -0.00579
 29 Pd    0.00620    0.00233    0.01097
 30 Au    0.00009    0.02232   -0.00023
 31 Pd    0.00254   -0.00369   -0.00364
 32 Au    0.00015    0.00044    0.01959
 33 Pd    0.00019   -0.00514   -0.00014
 34 Pd    0.00016    0.00661    0.00287
 35 Pd   -0.00473    0.00812    0.00212
 36 Pd    0.00019    0.00099   -0.00170
 37 Pd    0.00440    0.00914   -0.00359
 38 Au    0.00013    0.01012   -0.00602
 39 Pd   -0.00836    0.00614    0.00939
 40 Pd    0.00014   -0.00449   -0.00305

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.216    23.216   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    111.894   111.894   1.5% ||
Hamiltonian:                                17.904     0.086   0.0% |
 Atomic:                                     6.545     5.498   0.1% |
  XC Correction:                             1.047     1.047   0.0% |
 Calculate atomic Hamiltonians:              7.666     7.666   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 3.543     3.543   0.0% |
LCAO initialization:                       106.512     0.405   0.0% |
 LCAO eigensolver:                          10.503     0.004   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.530     0.530   0.0% |
  Potential matrix:                          9.709     9.709   0.1% |
  Sum over cells:                            0.135     0.135   0.0% |
 LCAO to grid:                              94.130    94.130   1.3% ||
 Set positions (LCAO WFS):                   1.475     0.264   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.875     0.875   0.0% |
  ST tci:                                    0.259     0.259   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.843     0.843   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                                6984.408   317.495   4.4% |-|
 Davidson:                                5778.889  1060.924  14.6% |-----|
  Apply H:                                 649.567   636.063   8.7% |--|
   HMM T:                                   13.504    13.504   0.2% |
  Subspace diag:                          1023.015     0.050   0.0% |
   calc_h_matrix:                          771.405   140.906   1.9% ||
    Apply H:                               630.498   616.432   8.5% |--|
     HMM T:                                 14.066    14.066   0.2% |
   diagonalize:                             28.565    28.565   0.4% |
   rotate_psi:                             222.995   222.995   3.1% ||
  calc. matrices:                         2140.529   873.128  12.0% |----|
   Apply H:                               1267.401  1239.835  17.0% |------|
    HMM T:                                  27.566    27.566   0.4% |
  diagonalize:                             506.217   506.217   7.0% |--|
  rotate_psi:                              398.638   398.638   5.5% |-|
 Density:                                  548.380     0.010   0.0% |
  Atomic density matrices:                   2.019     2.019   0.0% |
  Mix:                                     202.771   202.771   2.8% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          343.459   343.450   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              318.947     1.985   0.0% |
  Atomic:                                   82.677    61.259   0.8% |
   XC Correction:                           21.418    21.418   0.3% |
  Calculate atomic Hamiltonians:           158.875   158.875   2.2% ||
  Communicate:                               0.186     0.186   0.0% |
  Poisson:                                   1.277     1.277   0.0% |
  XC 3D grid:                               73.947    73.947   1.0% |
 Orthonormalize:                            20.696     0.004   0.0% |
  calc_s_matrix:                             2.958     2.958   0.0% |
  inverse-cholesky:                          0.450     0.450   0.0% |
  projections:                              11.960    11.960   0.2% |
  rotate_psi_s:                              5.324     5.324   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.180    38.180   0.5% |
-------------------------------------------------------------------
Total:                                              7283.022 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 13:16:44 2023
