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

User:   lacmarco@node420.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    2509
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: 182.47 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       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     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 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 Au     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 11:17:51  -153.382558
iter:   2 11:18:47  -149.074229  -1.24  -1.20
iter:   3 11:19:46  -149.458777  -1.63  -1.23
iter:   4 11:20:48  -145.073018  -1.42  -1.24
iter:   5 11:21:49  -135.270036  -0.88  -1.28
iter:   6 11:22:51  -129.855053  -0.92  -1.46
iter:   7 11:23:52  -121.732852  -1.81  -1.76
iter:   8 11:24:53  -119.605601  -2.05  -1.84
iter:   9 11:25:54  -118.785930  -2.13  -1.91
iter:  10 11:26:55  -118.521887  -2.28  -2.07
iter:  11 11:27:55  -118.458762  -3.08  -2.19
iter:  12 11:28:54  -118.986637  -3.00  -2.21
iter:  13 11:29:54  -118.376981  -3.05  -2.17
iter:  14 11:30:54  -118.152545  -3.12  -2.28
iter:  15 11:31:52  -118.043695  -3.15  -2.40
iter:  16 11:32:53  -118.009748c -3.87  -2.63
iter:  17 11:33:52  -117.985610c -3.47  -2.74
iter:  18 11:34:51  -117.982881c -4.22  -3.00
iter:  19 11:35:52  -117.981195c -4.89  -3.24
iter:  20 11:36:52  -117.985879c -5.05  -3.36
iter:  21 11:37:53  -117.980585c -5.21  -3.30
iter:  22 11:38:52  -117.981004c -5.61  -3.55
iter:  23 11:39:52  -117.980671c -6.14  -3.59
iter:  24 11:40:52  -117.981119c -5.66  -3.63
iter:  25 11:41:51  -117.981128c -5.71  -3.72
iter:  26 11:42:51  -117.980452c -5.89  -3.91
iter:  27 11:43:51  -117.980952c -6.46  -3.91
iter:  28 11:44:50  -117.980467c -6.52  -4.07c
iter:  29 11:45:50  -117.980458c -6.72  -4.31c
iter:  30 11:46:50  -117.980355c -7.21  -4.38c
iter:  31 11:47:49  -117.980413c -7.39  -4.38c
iter:  32 11:48:49  -117.980515c -7.32  -4.45c
iter:  33 11:49:50  -117.980411c -7.80c -4.49c

Converged after 33 iterations.

Dipole moment: (-1.873439, 0.036202, 0.242768) |e|*Ang

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

Kinetic:       -194.042828
Potential:      +19.540422
External:        +0.000000
XC:             +60.717787
Entropy (-ST):   -2.290379
Local:           -3.050602
--------------------------
Free energy:   -119.125600
Extrapolated:  -117.980411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25129    1.35867
  0   307     -0.23617    1.29110
  0   308     -0.22053    1.21800
  0   309     -0.20183    1.12736

  1   306     -0.19098    1.07368
  1   307     -0.17490    0.99340
  1   308     -0.14855    0.86256
  1   309     -0.13360    0.79008


Fermi level: -0.17622

No gap

Forces in eV/Ang:
  0 Pd   -0.07300    0.07699    0.21762
  1 Pd   -0.08965   -0.07949    0.21782
  2 Pd   -0.01205   -0.00439   -0.09304
  3 Pd   -0.00525    0.16194    0.08148
  4 Pd    0.01575    0.00600   -0.28356
  5 Pd   -0.00707   -0.13794   -0.15253
  6 Au   -0.02563   -0.21638   -0.08010
  7 Pd    0.25422    0.13194    0.02452
  8 Pd   -0.07921    0.09804    0.02955
  9 Pd    0.11364   -0.18665    0.20788
 10 Pd   -0.08756   -0.09003    0.19599
 11 Au   -0.12421    0.13183   -0.31235
 12 Pd   -0.16597    0.01212    0.03093
 13 Pd   -0.27027   -0.16333    0.02548
 14 Pd    0.00089    0.01001   -0.30927
 15 Pd   -0.00526    0.10229   -0.15939
 16 Au   -0.22952    0.22320   -0.27395
 17 Pd    0.13336   -0.17125   -0.30443
 18 Au   -0.23742   -0.16810    0.92943
 19 Au    0.16698    0.40103    0.74470
 20 Pd   -0.01112   -0.05120   -0.85433
 21 Pd    0.08023    0.08131    0.17763
 22 Pd    0.08079   -0.07031    0.21186
 23 Pd    0.01340   -0.28102   -0.04784
 24 Pd    0.00070    0.00537   -0.06044
 25 Pd   -0.01644    0.00073    0.01329
 26 Pd    0.00340   -0.12694   -0.16044
 27 Pd    0.03442   -0.28989    0.03694
 28 Pd   -0.25390    0.00248    0.02625
 29 Pd    0.08280    0.09821   -0.19878
 30 Pd   -0.12218   -0.18314   -0.04935
 31 Au    0.13426   -0.12979   -0.36655
 32 Pd    0.08823    0.08285    0.21180
 33 Pd    0.16028    0.28131    0.06893
 34 Pd    0.27119   -0.00614   -0.06209
 35 Au   -0.00424    0.00942   -0.00369
 36 Pd    0.01607    0.11239   -0.13499
 37 Pd    0.17818    0.29974   -0.08246
 38 Pd   -0.13556    0.00332    0.03593
 39 Au    0.25337   -0.17421    0.59366
 40 Pd   -0.11623    0.19999   -0.04446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980910    0.007699   10.021762    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984692    1.997498   10.021782    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987005    2.005009   11.996143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993132    0.016194   12.013596    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989784    0.000600   13.982539    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992949    1.991653   13.995642    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985646    1.983809   16.008332    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019079    0.013194   16.018794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980288    0.009804   18.024744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005021    1.986782   18.042578    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.979453    4.001892   10.019599    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981236    6.029525    9.968765    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971612    6.017555   12.008540    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966630    3.994562   12.007995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988298    4.011896   13.979968    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993131    6.026571   13.994955    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.965258    6.038662   15.988947    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006993    3.993770   15.985899    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.964467    3.994085   18.114733    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010354    6.056445   18.096259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992544    4.005775   19.941804    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007127    0.008131   10.017763    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990841    1.998417   10.021186    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000444    1.977346   12.000663    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982832    0.000537   11.999403    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997460    0.000073   14.012224    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983102    1.992754   13.994851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002546    1.976459   16.020036    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.957371    0.000248   16.018968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007384    0.009821   18.001912    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970544    1.987133   18.016855    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.012529    3.997916    9.963345    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991584    6.024627   10.021180    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015132    6.044473   12.012341    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.009881    4.010281   11.999239    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.998680    4.011836   14.010525    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984369    6.027581   13.997395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016922    6.046316   16.008096    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969206    4.011226   16.019935    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.024441    3.993474   18.081156    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971138    6.036341   18.017343    ( 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 11:51:24  -127.613765  -1.40
iter:   2 11:52:26  -175.314548  -1.09  -1.76
iter:   3 11:53:29  -124.051676  -1.76  -1.36
iter:   4 11:54:31  -118.744380  -2.06  -1.92
iter:   5 11:55:32  -118.492509  -2.89  -2.35
iter:   6 11:56:34  -118.626675c -3.06  -2.45
iter:   7 11:57:35  -118.348008c -3.57  -2.38
iter:   8 11:58:37  -118.303486  -3.67  -2.64
iter:   9 11:59:40  -118.279900c -3.72  -2.79
iter:  10 12:00:41  -118.276991c -4.29  -3.01
iter:  11 12:01:43  -118.273674c -4.84  -3.10
iter:  12 12:02:45  -118.277423c -4.76  -3.18
iter:  13 12:03:47  -118.275061c -4.77  -3.21
iter:  14 12:04:49  -118.273562c -5.00  -3.25
iter:  15 12:05:50  -118.272327c -5.38  -3.50
iter:  16 12:06:52  -118.272196c -5.28  -3.66
iter:  17 12:07:54  -118.272343c -5.51  -3.80
iter:  18 12:08:55  -118.271762c -6.23  -3.88
iter:  19 12:09:57  -118.272206c -6.33  -3.96
iter:  20 12:10:59  -118.271676c -6.28  -3.97
iter:  21 12:11:59  -118.271752c -6.71  -4.15c
iter:  22 12:13:01  -118.271664c -6.96  -4.22c
iter:  23 12:14:03  -118.271631c -6.78  -4.27c
iter:  24 12:15:06  -118.271768c -7.09  -4.38c
iter:  25 12:16:08  -118.271683c -7.25  -4.47c
iter:  26 12:17:08  -118.271803c -7.12  -4.49c
iter:  27 12:18:11  -118.271737c -7.37  -4.67c
iter:  28 12:19:12  -118.271770c -7.94c -4.83c

Converged after 28 iterations.

Dipole moment: (-1.172749, -2.995766, 0.222023) |e|*Ang

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

Kinetic:       -201.031071
Potential:      +25.398056
External:        +0.000000
XC:             +61.570942
Entropy (-ST):   -2.297487
Local:           -3.060953
--------------------------
Free energy:   -119.420514
Extrapolated:  -118.271770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26306    1.34869
  0   307     -0.24879    1.28456
  0   308     -0.23701    1.22957
  0   309     -0.21496    1.12284

  1   306     -0.20635    1.08024
  1   307     -0.17569    0.92723
  1   308     -0.16097    0.85455
  1   309     -0.14907    0.79686


Fermi level: -0.19027

No gap

Forces in eV/Ang:
  0 Pd   -0.02988    0.03388    0.09802
  1 Pd   -0.03228   -0.03454    0.08671
  2 Pd   -0.03552   -0.05320    0.00248
  3 Pd   -0.01649   -0.04525   -0.03017
  4 Pd    0.00004    0.03727   -0.12642
  5 Pd    0.00480   -0.04740   -0.05998
  6 Au   -0.00662    0.08921    0.03041
  7 Pd   -0.00975   -0.05796    0.03805
  8 Pd   -0.03179    0.02233    0.00296
  9 Pd    0.02305   -0.12765    0.00957
 10 Pd   -0.02357   -0.02748    0.04228
 11 Au   -0.01286    0.02831   -0.07290
 12 Pd    0.04145    0.05426   -0.04533
 13 Pd    0.07912    0.03944   -0.11055
 14 Pd   -0.03242   -0.03257    0.01280
 15 Pd    0.00704    0.03597   -0.06995
 16 Au    0.13806   -0.09994    0.15092
 17 Pd   -0.05849    0.06643    0.16869
 18 Au   -0.24176   -0.00427    0.14580
 19 Au   -0.00007    0.19737    0.12190
 20 Pd    0.03493   -0.08831   -0.25160
 21 Pd    0.02221    0.01826    0.03477
 22 Pd    0.03797   -0.04426    0.07710
 23 Pd    0.02985    0.03992   -0.01015
 24 Pd    0.01976    0.02998    0.00614
 25 Pd    0.00092    0.01691   -0.05464
 26 Pd   -0.00594   -0.01956   -0.07273
 27 Pd    0.01361    0.05377   -0.01580
 28 Pd   -0.00777    0.05105   -0.08632
 29 Pd    0.05472    0.06259    0.03632
 30 Pd   -0.02543   -0.11457   -0.01377
 31 Au    0.01825   -0.01377   -0.07020
 32 Pd    0.02575    0.03961    0.08265
 33 Pd   -0.04268   -0.03695   -0.08191
 34 Pd   -0.08105   -0.02600   -0.01718
 35 Au    0.05318   -0.02185   -0.13484
 36 Pd   -0.03847    0.01718   -0.09062
 37 Pd   -0.06829   -0.06190    0.05652
 38 Pd    0.03657   -0.03367    0.09184
 39 Au    0.18926   -0.02835    0.12794
 40 Pd   -0.02270    0.08462   -0.01138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976480    0.012643   10.036000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979761    1.992443   10.034717    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982743    1.998811   11.995178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991159    0.013149   12.011210    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990000    0.004981   13.964138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993408    1.984329   13.986670    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984537    1.991194   16.010764    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021372    0.008279   16.023515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975554    0.013698   18.025483    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009209    1.969541   18.046477    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975556    3.997510   10.027114    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.978082    6.034565    9.956153    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974164    6.023979   12.003725    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.972126    3.996917   11.995581    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984569    4.008272   13.977287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993873    6.032097   13.984740    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.978104    6.030130   16.002680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002036    3.999134   16.001273    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.933376    3.991332   18.144055    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.012591    6.084614   18.120339    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996425    3.994895   19.901283    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010769    0.011331   10.024164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996309    1.992364   10.032932    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.004068    1.978174   11.998849    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985121    0.004069   11.999299    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997345    0.002034   14.006097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982463    1.988790   13.984301    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004580    1.978767   16.018709    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.953061    0.006173   16.009359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014812    0.018364   18.003431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965966    1.971449   18.014603    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.016440    3.994581    9.950315    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.995742    6.030312   10.033567    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012361    6.043991   12.003815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.004174    4.007197   11.996421    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.004760    4.009441   13.994915    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980145    6.031075   13.985123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011437    6.043202   16.013510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971603    4.007385   16.031017    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.049689    3.987860   18.103902    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966956    6.048796   18.015432    ( 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 12:20:45  -120.585081  -2.17
iter:   2 12:21:48  -141.949762  -1.58  -2.04
iter:   3 12:22:51  -120.457880  -2.21  -1.57
iter:   4 12:23:55  -118.419124  -2.60  -2.15
iter:   5 12:25:00  -118.354273  -3.43  -2.71
iter:   6 12:26:04  -118.335769c -3.86  -2.88
iter:   7 12:27:07  -118.340536c -4.57  -3.14
iter:   8 12:28:12  -118.330590c -4.60  -3.06
iter:   9 12:29:14  -118.329646c -4.73  -3.27
iter:  10 12:30:18  -118.328755c -5.30  -3.41
iter:  11 12:31:22  -118.327443c -5.46  -3.50
iter:  12 12:32:25  -118.327728c -5.39  -3.66
iter:  13 12:33:30  -118.327461c -5.68  -3.80
iter:  14 12:34:34  -118.328154c -5.96  -3.75
iter:  15 12:35:39  -118.327331c -6.29  -3.88
iter:  16 12:36:43  -118.327400c -6.12  -3.98
iter:  17 12:37:48  -118.327433c -6.33  -4.12c
iter:  18 12:38:52  -118.327175c -6.45  -4.12c
iter:  19 12:39:56  -118.327192c -7.18  -4.42c
iter:  20 12:41:00  -118.326964c -6.86  -4.46c
iter:  21 12:42:03  -118.327140c -7.44c -4.40c

Converged after 21 iterations.

Dipole moment: (-0.796661, -4.291932, 0.207074) |e|*Ang

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

Kinetic:       -201.500084
Potential:      +25.652537
External:        +0.000000
XC:             +61.727222
Entropy (-ST):   -2.295021
Local:           -3.059305
--------------------------
Free energy:   -119.474650
Extrapolated:  -118.327140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27160    1.35308
  0   307     -0.25811    1.29272
  0   308     -0.24457    1.22968
  0   309     -0.22200    1.12040

  1   306     -0.21510    1.08629
  1   307     -0.17984    0.91044
  1   308     -0.16419    0.83349
  1   309     -0.15337    0.78141


Fermi level: -0.19780

No gap

Forces in eV/Ang:
  0 Pd   -0.00369    0.00735    0.00581
  1 Pd   -0.00506   -0.01669    0.03649
  2 Pd    0.01369    0.04586    0.04109
  3 Pd    0.03649   -0.04414   -0.04475
  4 Pd   -0.00133   -0.02681    0.06848
  5 Pd    0.00364    0.03967    0.01936
  6 Au    0.03984    0.03531    0.00102
  7 Pd   -0.03887   -0.01217   -0.02769
  8 Pd   -0.04237    0.02470   -0.02069
  9 Pd    0.00067   -0.05177   -0.05651
 10 Pd   -0.01167   -0.00688    0.02562
 11 Au    0.00080    0.00841   -0.05155
 12 Pd    0.04275   -0.03959   -0.01117
 13 Pd    0.03855    0.04004   -0.05581
 14 Pd    0.00837    0.01419    0.00713
 15 Pd   -0.00089   -0.03456   -0.00105
 16 Au    0.02941   -0.02931    0.02936
 17 Pd    0.02410    0.03297    0.13761
 18 Au   -0.15237    0.00074    0.04538
 19 Au    0.01390    0.06037    0.06064
 20 Pd    0.02578   -0.07300   -0.07261
 21 Pd    0.00510    0.00873    0.00516
 22 Pd    0.00470   -0.01257    0.00483
 23 Pd   -0.01265    0.03574   -0.02637
 24 Pd   -0.04015   -0.01314    0.02371
 25 Pd   -0.01439   -0.01193   -0.02340
 26 Pd    0.00570    0.01731    0.00612
 27 Pd   -0.03916    0.09537   -0.04379
 28 Pd    0.06488   -0.03779   -0.10792
 29 Pd    0.04529    0.03245    0.03087
 30 Pd    0.00294   -0.10029    0.00726
 31 Au    0.00730   -0.00404   -0.04893
 32 Pd    0.00604    0.01327    0.03425
 33 Pd   -0.04872   -0.03706   -0.08104
 34 Pd   -0.03103    0.01052   -0.02375
 35 Au   -0.03801    0.00747    0.03696
 36 Pd    0.02575   -0.00877    0.03651
 37 Pd   -0.04200   -0.08997    0.02114
 38 Pd   -0.00183    0.02251   -0.00481
 39 Au    0.10124    0.00779    0.00516
 40 Pd   -0.01308    0.08989   -0.02780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973789    0.016088   10.043656    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976571    1.987579   10.046355    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983054    2.003131   12.000185    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995699    0.006645   12.004331    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989993    0.002764   13.965304    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994065    1.986436   13.985099    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989757    1.997684   16.011295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018260    0.005532   16.021419    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967069    0.019417   18.022941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011641    1.954262   18.041092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971805    3.994259   10.034981    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976184    6.038566    9.941813    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980252    6.020709   12.000490    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978018    4.002554   11.982940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984390    4.009042   13.975259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993988    6.029820   13.979679    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985702    6.024128   16.010310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004568    4.004820   16.025095    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.897880    3.989285   18.167893    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.016569    6.106688   18.143198    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001570    3.979817   19.869758    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013418    0.014350   10.028509    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999591    1.987784   10.039468    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003678    1.981826   11.994003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980136    0.003519   12.002315    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995094    0.001038   14.000466    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983076    1.988977   13.980154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999867    1.991609   16.012071    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.959206    0.002913   15.990185    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024762    0.026964   18.007181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963859    1.949706   18.014485    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.019870    3.991874    9.935838    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998775    6.034939   10.044632    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005283    6.040278   11.989250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999305    4.007529   11.991486    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.001482    4.009691   13.994399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982414    6.031860   13.984926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004434    6.030909   16.018082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971339    4.009241   16.034729    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.075638    3.985723   18.117168    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.962702    6.067918   18.010365    ( 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 12:43:38  -119.051105  -2.38
iter:   2 12:44:41  -128.467537  -2.04  -2.27
iter:   3 12:45:43  -118.977895  -2.57  -1.76
iter:   4 12:46:46  -118.385893  -3.12  -2.38
iter:   5 12:47:50  -118.366815  -3.83  -2.95
iter:   6 12:48:54  -118.360174c -4.34  -3.11
iter:   7 12:49:58  -118.360798c -4.84  -3.32
iter:   8 12:51:01  -118.358528c -4.85  -3.35
iter:   9 12:52:06  -118.358665c -5.36  -3.56
iter:  10 12:53:10  -118.357662c -5.56  -3.61
iter:  11 12:54:14  -118.357223c -5.52  -3.77
iter:  12 12:55:17  -118.357954c -6.06  -3.89
iter:  13 12:56:19  -118.356988c -6.08  -3.83
iter:  14 12:57:22  -118.357088c -6.25  -3.91
iter:  15 12:58:24  -118.357006c -6.41  -4.16c
iter:  16 12:59:27  -118.357133c -6.67  -4.24c
iter:  17 13:00:30  -118.357139c -7.00  -4.27c
iter:  18 13:01:35  -118.357002c -7.02  -4.33c
iter:  19 13:02:38  -118.357170c -7.33  -4.43c
iter:  20 13:03:41  -118.356960c -7.15  -4.42c
iter:  21 13:04:43  -118.356967c -7.70c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.560265, -4.478228, 0.193750) |e|*Ang

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

Kinetic:       -202.240537
Potential:      +26.187978
External:        +0.000000
XC:             +61.891875
Entropy (-ST):   -2.288557
Local:           -3.052004
--------------------------
Free energy:   -119.501245
Extrapolated:  -118.356967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28259    1.36225
  0   307     -0.26802    1.29739
  0   308     -0.25176    1.22159
  0   309     -0.23085    1.12019

  1   306     -0.22488    1.09071
  1   307     -0.18698    0.90177
  1   308     -0.17080    0.82243
  1   309     -0.16030    0.77211


Fermi level: -0.20669

No gap

Forces in eV/Ang:
  0 Pd    0.00298   -0.00496   -0.01253
  1 Pd    0.00186    0.00666   -0.02126
  2 Pd    0.02410    0.00833    0.05569
  3 Pd   -0.00625   -0.01143    0.01630
  4 Pd    0.03161   -0.01886    0.03187
  5 Pd   -0.00602    0.04196    0.01369
  6 Au    0.00862    0.04702   -0.00292
  7 Pd    0.02032   -0.01585   -0.02822
  8 Pd   -0.01058   -0.00302   -0.01072
  9 Pd   -0.00629    0.01448   -0.05206
 10 Pd    0.00491    0.00435   -0.02302
 11 Au   -0.00258   -0.01058   -0.05562
 12 Pd    0.01711   -0.01513    0.01559
 13 Pd    0.02884    0.01895   -0.00715
 14 Pd    0.03236    0.02238    0.02677
 15 Pd    0.00033   -0.03833    0.03669
 16 Au    0.02270   -0.03813    0.02715
 17 Pd   -0.00648    0.02673    0.11565
 18 Au   -0.04257    0.01070   -0.00986
 19 Au    0.00007   -0.01860    0.00655
 20 Pd   -0.00346   -0.05194    0.00878
 21 Pd    0.00210    0.00192   -0.04298
 22 Pd   -0.00425    0.00290   -0.02687
 23 Pd   -0.01821    0.04209    0.00960
 24 Pd   -0.00235   -0.02182    0.04454
 25 Pd   -0.02385   -0.02568    0.01729
 26 Pd   -0.00408    0.03779    0.03050
 27 Pd    0.00163   -0.00955   -0.00669
 28 Pd   -0.01498   -0.00697   -0.05407
 29 Pd    0.00716   -0.00049   -0.03905
 30 Pd    0.01118   -0.04787   -0.02185
 31 Au   -0.00137   -0.00082   -0.04165
 32 Pd    0.00032   -0.00009   -0.01994
 33 Pd   -0.01046   -0.05106   -0.00425
 34 Pd   -0.03580    0.02393    0.02128
 35 Au   -0.02956    0.03353    0.02174
 36 Pd   -0.00708   -0.04417    0.01457
 37 Pd   -0.02488    0.01154    0.01935
 38 Pd    0.01735    0.00559   -0.03361
 39 Au    0.03176    0.01215   -0.03052
 40 Pd   -0.00141    0.06704   -0.00944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972793    0.017107   10.046129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975193    1.986341   10.048737    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985928    2.004930   12.008901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996034    0.003125   12.004330    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994275    0.000015   13.967565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993491    1.991711   13.985278    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992341    2.006303   16.011165    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.020726    0.002320   16.017521    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962454    0.021319   18.020861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012164    1.949489   18.033251    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970773    3.993249   10.035397    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974720    6.039110    9.928173    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984350    6.018355   12.001167    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983734    4.006745   11.976940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988297    4.011929   13.977399    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994132    6.024735   13.981740    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991927    6.016744   16.017147    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004213    4.010356   16.048816    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.877838    3.989514   18.178445    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018315    6.114460   18.154789    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003040    3.967093   19.855736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015014    0.015994   10.025037    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.000715    1.986045   10.039419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001509    1.988148   11.993547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978538    0.000794   12.009077    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991175   -0.002506   14.000480    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982658    1.993467   13.981629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998919    1.993941   16.009092    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.958174    0.001588   15.976198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029640    0.030548   18.002883    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964034    1.934781   18.011207    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.021365    3.990372    9.923888    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000316    6.037054   10.046953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001743    6.032772   11.983524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992949    4.010514   11.992441    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.997129    4.014034   13.995579    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981760    6.026738   13.985340    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998746    6.028949   16.022457    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973577    4.010175   16.032532    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.090772    3.985822   18.120471    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960589    6.084320   18.007288    ( 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 13:06:18  -118.479249  -2.76
iter:   2 13:07:24  -120.730757  -2.78  -2.66
iter:   3 13:08:30  -118.387983  -3.15  -2.05
iter:   4 13:09:36  -118.376222  -4.00  -3.09
iter:   5 13:10:42  -118.372477c -4.84  -3.18
iter:   6 13:11:48  -118.370927c -5.00  -3.33
iter:   7 13:12:55  -118.370655c -5.10  -3.52
iter:   8 13:14:00  -118.371474c -5.45  -3.70
iter:   9 13:15:06  -118.370479c -5.80  -3.76
iter:  10 13:16:12  -118.370716c -6.01  -3.89
iter:  11 13:17:18  -118.370325c -6.11  -3.97
iter:  12 13:18:26  -118.370145c -6.44  -4.16c
iter:  13 13:19:31  -118.370212c -6.74  -4.32c
iter:  14 13:20:36  -118.370104c -6.86  -4.37c
iter:  15 13:21:43  -118.370194c -7.11  -4.52c
iter:  16 13:22:49  -118.370105c -7.41c -4.58c

Converged after 16 iterations.

Dipole moment: (-0.546868, -4.055760, 0.187796) |e|*Ang

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

Kinetic:       -202.931472
Potential:      +26.718422
External:        +0.000000
XC:             +62.028138
Entropy (-ST):   -2.282334
Local:           -3.044025
--------------------------
Free energy:   -119.511272
Extrapolated:  -118.370105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28943    1.37164
  0   307     -0.27355    1.30126
  0   308     -0.25491    1.21433
  0   309     -0.23568    1.12098

  1   306     -0.22987    1.09225
  1   307     -0.19093    0.89819
  1   308     -0.17526    0.82141
  1   309     -0.16472    0.77091


Fermi level: -0.21137

No gap

Forces in eV/Ang:
  0 Pd    0.00461   -0.00398    0.00308
  1 Pd    0.00063    0.00800   -0.02231
  2 Pd   -0.00408    0.01011    0.00957
  3 Pd    0.01112   -0.00642    0.00682
  4 Pd    0.01312   -0.01526    0.03951
  5 Pd    0.00735    0.03524    0.02882
  6 Au   -0.00203   -0.01086   -0.00218
  7 Pd   -0.01249    0.00481   -0.00014
  8 Pd    0.02510   -0.00650   -0.02701
  9 Pd   -0.00122    0.00385   -0.02956
 10 Pd    0.00126    0.00021   -0.00710
 11 Au    0.00100   -0.00504   -0.02631
 12 Pd    0.00341   -0.01037    0.00456
 13 Pd   -0.00578    0.00588   -0.00324
 14 Pd    0.03325    0.01911    0.00726
 15 Pd   -0.00364   -0.02542    0.03377
 16 Au   -0.01641    0.01577    0.01303
 17 Pd    0.01784    0.00084    0.04671
 18 Au   -0.01732    0.00948   -0.00536
 19 Au   -0.00031   -0.02291    0.00054
 20 Pd   -0.00626   -0.03762    0.03635
 21 Pd   -0.00339   -0.00400   -0.00833
 22 Pd    0.00108    0.00733    0.00643
 23 Pd   -0.00176   -0.00503    0.00880
 24 Pd   -0.00701   -0.00067    0.02454
 25 Pd   -0.01509   -0.01279   -0.01095
 26 Pd   -0.00765    0.02114    0.01219
 27 Pd    0.00729   -0.00466   -0.00019
 28 Pd    0.01595   -0.00758   -0.02356
 29 Pd   -0.03286   -0.00965   -0.02825
 30 Pd    0.00782    0.00940   -0.02421
 31 Au   -0.00044    0.00050   -0.03032
 32 Pd   -0.00128   -0.00437   -0.02043
 33 Pd   -0.00624    0.00536   -0.00421
 34 Pd    0.00915   -0.00084    0.00321
 35 Au   -0.03551    0.00853    0.05611
 36 Pd    0.00393   -0.02017    0.02188
 37 Pd    0.01103    0.01362    0.01304
 38 Pd   -0.00935    0.01175   -0.00596
 39 Au    0.02319    0.00440   -0.02727
 40 Pd    0.00247    0.01952   -0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972816    0.017222   10.048264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974524    1.986673   10.047365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985985    2.006530   12.012996    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997612    0.000716   12.004911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997392   -0.002667   13.972638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994366    1.997794   13.988740    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992903    2.008261   16.011060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019697    0.001506   16.016560    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964032    0.021320   18.016513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012405    1.947221   18.026806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970354    3.992673   10.035072    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974245    6.038911    9.919468    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986488    6.016577   12.001591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985389    4.009225   11.973548    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993788    4.015192   13.979054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993736    6.019952   13.986315    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992787    6.015764   16.022309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006155    4.012775   16.064230    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.866681    3.990776   18.182737    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018919    6.115766   18.159968    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003006    3.957043   19.853646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015283    0.016170   10.023214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001583    1.986064   10.041047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000826    1.989741   11.994428    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977147    0.000085   12.014610    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987865   -0.005234   13.998459    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981451    1.997568   13.983073    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999645    1.994631   16.007904    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.960040    0.000482   15.967630    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027293    0.031007   17.998015    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964895    1.930114   18.006770    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.022000    3.989794    9.915166    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000893    6.037524   10.045775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999361    6.030880   11.980279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991561    4.011125   11.992935    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.991290    4.016376   14.002541    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981840    6.022571   13.987719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997863    6.029546   16.026100    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973246    4.011839   16.031834    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.100627    3.986158   18.119130    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959994    6.093112   18.005497    ( 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 13:24:18  -118.455616  -3.11
iter:   2 13:25:21  -120.158271  -2.95  -2.72
iter:   3 13:26:27  -118.383217  -3.31  -2.11
iter:   4 13:27:33  -118.380613  -4.20  -3.26
iter:   5 13:28:39  -118.376929c -5.13  -3.21
iter:   6 13:29:43  -118.375922c -5.27  -3.41
iter:   7 13:30:46  -118.375770c -5.42  -3.67
iter:   8 13:31:49  -118.376011c -5.80  -3.79
iter:   9 13:32:52  -118.375755c -6.22  -3.99
iter:  10 13:33:54  -118.375927c -6.24  -4.08c
iter:  11 13:34:55  -118.375816c -6.40  -4.10c
iter:  12 13:35:57  -118.375563c -6.79  -4.18c
iter:  13 13:37:00  -118.375570c -7.10  -4.40c
iter:  14 13:38:03  -118.375449c -6.94  -4.48c
iter:  15 13:39:03  -118.375521c -7.12  -4.47c
iter:  16 13:40:06  -118.375508c -7.71c -4.66c

Converged after 16 iterations.

Dipole moment: (-0.552121, -3.604658, 0.187179) |e|*Ang

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

Kinetic:       -203.266601
Potential:      +26.990508
External:        +0.000000
XC:             +62.083648
Entropy (-ST):   -2.278971
Local:           -3.043578
--------------------------
Free energy:   -119.514993
Extrapolated:  -118.375508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29305    1.37985
  0   307     -0.27533    1.30157
  0   308     -0.25578    1.21031
  0   309     -0.23714    1.11975

  1   306     -0.23140    1.09138
  1   307     -0.19262    0.89807
  1   308     -0.17779    0.82538
  1   309     -0.16669    0.77214


Fermi level: -0.21308

No gap

Forces in eV/Ang:
  0 Pd    0.00191   -0.00198    0.01408
  1 Pd   -0.00001    0.00284   -0.00858
  2 Pd    0.00567   -0.00400    0.00157
  3 Pd   -0.00463    0.00728    0.00472
  4 Pd    0.00713    0.00099   -0.00343
  5 Pd    0.00025    0.00091    0.00921
  6 Au   -0.00474   -0.00270   -0.01248
  7 Pd   -0.00255    0.00550   -0.01266
  8 Pd    0.01812    0.00006   -0.00616
  9 Pd    0.00015    0.02098    0.00211
 10 Pd    0.00032   -0.00012   -0.00379
 11 Au   -0.00061   -0.00029   -0.00683
 12 Pd   -0.00400    0.00436   -0.00287
 13 Pd   -0.00094   -0.00518   -0.00737
 14 Pd    0.00840    0.00296    0.00665
 15 Pd   -0.00301    0.00206    0.01522
 16 Au   -0.01398    0.00707   -0.00184
 17 Pd    0.00275   -0.00413    0.02556
 18 Au    0.02525    0.00772    0.01175
 19 Au   -0.00074   -0.04864    0.01550
 20 Pd   -0.00277   -0.02164   -0.00995
 21 Pd    0.00016   -0.00103    0.00650
 22 Pd   -0.00129    0.00089    0.01452
 23 Pd   -0.00454    0.00033    0.00238
 24 Pd    0.00492   -0.00302    0.00482
 25 Pd   -0.00735   -0.00060   -0.00061
 26 Pd   -0.00218    0.01022   -0.00133
 27 Pd    0.00574   -0.01540   -0.00511
 28 Pd   -0.00161    0.00343   -0.00251
 29 Pd   -0.01570   -0.00380   -0.01371
 30 Pd    0.00451   -0.00163   -0.01454
 31 Au    0.00243   -0.00144   -0.00793
 32 Pd   -0.00095   -0.00037   -0.00745
 33 Pd    0.00432   -0.00067    0.00045
 34 Pd   -0.00140    0.00252    0.00679
 35 Au   -0.00402    0.00214    0.01341
 36 Pd    0.00074   -0.00886   -0.00162
 37 Pd    0.01129    0.01757    0.00158
 38 Pd    0.00171    0.00764   -0.01420
 39 Au   -0.02674    0.00544    0.01111
 40 Pd    0.00127    0.01245    0.01055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973052    0.017023   10.050564    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974338    1.987080   10.045996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986720    2.006534   12.014488    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997531    0.000737   12.005508    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999135   -0.003318   13.973768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994642    1.999695   13.990860    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992576    2.008762   16.009568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018940    0.001805   16.014691    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966567    0.021359   18.014518    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012460    1.949024   18.025065    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970273    3.992502   10.034513    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974077    6.038802    9.916156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986794    6.016572   12.001295    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986020    4.009474   11.971489    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996324    4.016458   13.980494    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993269    6.018783   13.989447    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991626    6.016071   16.023828    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006953    4.013159   16.072229    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.866228    3.992135   18.185190    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018956    6.110325   18.163221    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.002747    3.951402   19.851819    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.015378    0.016098   10.023435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001671    1.986139   10.043227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000063    1.990486   11.994921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977302   -0.000502   12.016829    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986020   -0.006086   13.997752    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980857    2.000037   13.983345    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000461    1.993294   16.006830    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.960560    0.000561   15.964619    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024866    0.030757   17.995155    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965722    1.928346   18.003790    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.022446    3.989490    9.911760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000937    6.037638   10.044592    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999024    6.030002   11.979174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990722    4.011625   11.993879    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.989154    4.017303   14.006040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981955    6.020263   13.988226    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998748    6.031498   16.027433    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973469    4.013242   16.029937    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.100369    3.986985   18.119985    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959982    6.097282   18.006235    ( 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 13:41:41  -118.382903  -3.74
iter:   2 13:42:45  -118.517078  -4.04  -3.24
iter:   3 13:43:48  -118.377831c -4.36  -2.66
iter:   4 13:44:51  -118.377438c -5.39  -3.58
iter:   5 13:45:54  -118.377325c -5.80  -3.77
iter:   6 13:46:57  -118.377334c -5.99  -3.83
iter:   7 13:48:00  -118.377255c -6.03  -3.98
iter:   8 13:49:01  -118.377555c -6.39  -4.16c
iter:   9 13:50:04  -118.377208c -6.81  -4.19c
iter:  10 13:51:06  -118.377339c -6.77  -4.20c
iter:  11 13:52:08  -118.377346c -7.00  -4.47c
iter:  12 13:53:11  -118.377350c -7.30  -4.54c
iter:  13 13:54:14  -118.377282c -7.49c -4.60c

Converged after 13 iterations.

Dipole moment: (-0.599263, -3.506641, 0.188347) |e|*Ang

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

Kinetic:       -203.337225
Potential:      +27.056475
External:        +0.000000
XC:             +62.090554
Entropy (-ST):   -2.277893
Local:           -3.048140
--------------------------
Free energy:   -119.516228
Extrapolated:  -118.377282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29432    1.38416
  0   307     -0.27560    1.30164
  0   308     -0.25569    1.20868
  0   309     -0.23705    1.11803

  1   306     -0.23143    1.09023
  1   307     -0.19305    0.89893
  1   308     -0.17844    0.82728
  1   309     -0.16706    0.77268


Fermi level: -0.21333

No gap

Forces in eV/Ang:
  0 Pd    0.00127   -0.00036    0.00876
  1 Pd    0.00115   -0.00039   -0.00395
  2 Pd    0.00378    0.00303   -0.00009
  3 Pd   -0.00022    0.00026   -0.00198
  4 Pd   -0.00316    0.00065   -0.01144
  5 Pd   -0.00037    0.00252   -0.00484
  6 Au   -0.00555    0.00638   -0.00232
  7 Pd   -0.00550   -0.00699    0.00698
  8 Pd    0.01905   -0.00067   -0.00443
  9 Pd   -0.00266   -0.00676   -0.00480
 10 Pd   -0.00200   -0.00036   -0.00081
 11 Au    0.00093    0.00235    0.00355
 12 Pd    0.00277   -0.00175   -0.00228
 13 Pd    0.00374    0.00092   -0.00191
 14 Pd    0.00562    0.00204    0.00060
 15 Pd   -0.00286   -0.00049   -0.00020
 16 Au   -0.00228    0.00023   -0.00123
 17 Pd   -0.00848    0.00220    0.00020
 18 Au   -0.00314    0.00168   -0.00646
 19 Au   -0.00361   -0.00675   -0.00162
 20 Pd   -0.00132   -0.02190    0.02299
 21 Pd   -0.00058   -0.00059    0.00820
 22 Pd   -0.00139   -0.00013    0.01264
 23 Pd   -0.00339    0.00514    0.00067
 24 Pd    0.00055   -0.00073    0.00250
 25 Pd    0.00262   -0.00022   -0.00833
 26 Pd    0.00063    0.00088   -0.01121
 27 Pd    0.00569   -0.00260    0.00033
 28 Pd    0.00224    0.00286   -0.00181
 29 Pd   -0.01565   -0.00384   -0.00411
 30 Pd    0.00252    0.01019   -0.01193
 31 Au    0.00354   -0.00129    0.00305
 32 Pd   -0.00167   -0.00036   -0.00147
 33 Pd   -0.00263   -0.00461    0.00003
 34 Pd   -0.00301    0.00123    0.00078
 35 Au   -0.00286    0.00104   -0.01189
 36 Pd    0.00168    0.00247   -0.00956
 37 Pd    0.00281    0.00836    0.00188
 38 Pd    0.00519    0.00245    0.01363
 39 Au    0.00920   -0.00097    0.00219
 40 Pd    0.00250   -0.00042    0.00796

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.899    23.899   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.673   139.673   1.5% ||
Hamiltonian:                                17.805     0.090   0.0% |
 Atomic:                                     3.511     2.133   0.0% |
  XC Correction:                             1.378     1.378   0.0% |
 Calculate atomic Hamiltonians:              9.242     9.242   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 4.889     4.889   0.1% |
LCAO initialization:                        85.866     0.412   0.0% |
 LCAO eigensolver:                           7.270     0.001   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.452     0.452   0.0% |
  Potential matrix:                          6.653     6.653   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              76.383    76.383   0.8% |
 Set positions (LCAO WFS):                   1.801     0.436   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.906     0.906   0.0% |
  ST tci:                                    0.353     0.353   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.513     0.513   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                9233.941   104.518   1.1% |
 Davidson:                                8126.116  1693.144  17.7% |------|
  Apply H:                                 676.169   661.996   6.9% |--|
   HMM T:                                   14.172    14.172   0.1% |
  Subspace diag:                          1359.259     0.047   0.0% |
   calc_h_matrix:                          948.667   258.221   2.7% ||
    Apply H:                               690.446   674.452   7.1% |--|
     HMM T:                                 15.993    15.993   0.2% |
   diagonalize:                             24.862    24.862   0.3% |
   rotate_psi:                             385.683   385.683   4.0% |-|
  calc. matrices:                         2965.151  1605.823  16.8% |------|
   Apply H:                               1359.327  1330.106  13.9% |-----|
    HMM T:                                  29.221    29.221   0.3% |
  diagonalize:                             686.464   686.464   7.2% |--|
  rotate_psi:                              745.930   745.930   7.8% |--|
 Density:                                  587.539     0.010   0.0% |
  Atomic density matrices:                   1.963     1.963   0.0% |
  Mix:                                     228.446   228.446   2.4% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          356.951   356.940   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              381.790     2.192   0.0% |
  Atomic:                                   71.742    44.291   0.5% |
   XC Correction:                           27.452    27.452   0.3% |
  Calculate atomic Hamiltonians:           204.216   204.216   2.1% ||
  Communicate:                               0.112     0.112   0.0% |
  Poisson:                                   1.607     1.607   0.0% |
  XC 3D grid:                              101.920   101.920   1.1% |
 Orthonormalize:                            33.978     0.004   0.0% |
  calc_s_matrix:                             6.008     6.008   0.1% |
  inverse-cholesky:                          0.517     0.517   0.0% |
  projections:                              18.166    18.166   0.2% |
  rotate_psi_s:                              9.283     9.283   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.453    50.453   0.5% |
-------------------------------------------------------------------
Total:                                              9552.202 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 13:54:33 2023
