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

User:   lacmarco@node439.cluster
Date:   Mon Mar 27 09:23:57 2023
Arch:   x86_64
Pid:    39187
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.44 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      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 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 09:26:30  -149.724822
iter:   2 09:27:29  -140.131878  -1.27  -1.20
iter:   3 09:28:27  -141.492031  -1.51  -1.27
iter:   4 09:29:25  -155.073351  -1.04  -1.27
iter:   5 09:30:22  -138.456661  -0.57  -1.26
iter:   6 09:31:20  -125.373515  -1.64  -1.65
iter:   7 09:32:17  -118.070635  -1.56  -1.77
iter:   8 09:33:15  -118.460639  -2.20  -1.81
iter:   9 09:34:13  -116.274821  -2.13  -1.89
iter:  10 09:35:11  -115.609799  -2.41  -2.05
iter:  11 09:36:09  -115.490600  -3.02  -2.15
iter:  12 09:37:07  -115.371093c -2.88  -2.21
iter:  13 09:38:05  -115.313158c -3.04  -2.27
iter:  14 09:39:02  -115.282072c -3.39  -2.31
iter:  15 09:40:00  -115.309772c -3.73  -2.36
iter:  16 09:40:57  -115.251799c -3.61  -2.39
iter:  17 09:41:55  -115.235453c -3.56  -2.45
iter:  18 09:42:52  -115.227011c -3.90  -2.57
iter:  19 09:43:50  -115.231823c -3.93  -2.65
iter:  20 09:44:47  -115.216582c -4.25  -2.72
iter:  21 09:45:45  -115.227762c -4.16  -2.82
iter:  22 09:46:42  -115.221687c -4.16  -2.86
iter:  23 09:47:40  -115.203364c -4.34  -2.92
iter:  24 09:48:37  -115.201056c -4.81  -3.07
iter:  25 09:49:35  -115.200859c -5.20  -3.14
iter:  26 09:50:35  -115.200133c -4.75  -3.18
iter:  27 09:51:35  -115.199478c -5.04  -3.29
iter:  28 09:52:37  -115.201286c -5.42  -3.36
iter:  29 09:53:38  -115.199546c -5.61  -3.29
iter:  30 09:54:39  -115.199340c -5.36  -3.45
iter:  31 09:55:40  -115.199412c -5.97  -3.61
iter:  32 09:56:41  -115.199213c -5.81  -3.71
iter:  33 09:57:43  -115.199132c -5.95  -3.87
iter:  34 09:58:43  -115.199006c -6.13  -4.15c
iter:  35 09:59:44  -115.198994c -6.82  -4.02c
iter:  36 10:00:46  -115.198914c -6.93  -4.45c
iter:  37 10:01:50  -115.198888c -7.46c -4.64c

Converged after 37 iterations.

Dipole moment: (-2.498967, 0.146745, 0.007112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -186.753980
Potential:      +17.384178
External:        +0.000000
XC:             +58.201461
Entropy (-ST):   -2.230190
Local:           -2.915451
--------------------------
Free energy:   -116.313983
Extrapolated:  -115.198888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52171    1.48656
  0   299     -0.48950    1.35440
  0   300     -0.44250    1.13467
  0   301     -0.41212    0.98359

  1   298     -0.44057    1.12519
  1   299     -0.42399    1.04290
  1   300     -0.37579    0.80449
  1   301     -0.36977    0.77572


Fermi level: -0.41540

No gap

Forces in eV/Ang:
  0 Pd   -0.15982    0.12266    0.00417
  1 Au   -0.00879    0.00225   -0.31091
  2 Pd   -0.17121   -0.01771    0.09269
  3 Pd    0.00447    0.12477    0.03208
  4 Pd   -0.11868    0.13109   -0.00396
  5 Pd   -0.14484    0.28316   -0.14373
  6 Pd   -0.28966   -0.03917   -0.16806
  7 Au   -0.33914   -0.04914    0.11178
  8 Pd   -0.21584   -0.08197   -0.05810
  9 Au    0.13796    0.04937    0.51917
 10 Pd   -0.16854   -0.12335    0.02298
 11 Au    0.17921   -0.00398   -0.47361
 12 Au   -0.21801    0.01008    0.06540
 13 Pd    0.12971   -0.12398    0.18985
 14 Pd    0.02047   -0.13508    0.13658
 15 Pd   -0.14004   -0.25840   -0.12610
 16 Pd   -0.13901    0.04374   -0.03070
 17 Pd    0.04258    0.03545   -0.18236
 18 Au   -0.11909    0.13025    0.31085
 19 Pd   -0.03632   -0.04790    0.07378
 20 Pd    0.17830   -0.00638    0.11527
 21 Pd    0.00965    0.00321    0.24356
 22 Pd    0.17862    0.10412   -0.06024
 23 Pd   -0.02493    0.11549   -0.18603
 24 Au    0.16596    0.17485   -0.34324
 25 Pd    0.13983    0.13758   -0.04376
 26 Pd    0.31230    0.23748    0.05377
 27 Pd    0.24206    0.12227    0.19222
 28 Pd    0.19897    0.04734    0.09424
 29 Pd   -0.09811   -0.10965   -0.18762
 30 Pd    0.16647    0.00432    0.13176
 31 Pd   -0.12271   -0.00074    0.11621
 32 Pd    0.16932   -0.10889   -0.10022
 33 Pd   -0.13717   -0.11522   -0.02933
 34 Pd   -0.01379   -0.13554   -0.14391
 35 Pd    0.15314   -0.13788   -0.01065
 36 Au    0.18594   -0.32886    0.30193
 37 Pd   -0.04547   -0.10341   -0.06867
 38 Pd    0.06114   -0.03038   -0.05722
 39 Pd    0.04712    0.07802   -0.05599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972227    0.012266   10.000417    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992778    2.005672    9.968909    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971088    2.003676   12.014717    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994104    0.012477   12.008656    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976341    0.013109   14.010499    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979173    2.033764   13.996521    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.959244    2.001530   15.999537    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.959743   -0.004914   16.027520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966625   -0.008197   18.015980    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.007452    2.010385   18.073706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971356    3.998560   10.002298    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011577    6.015944    9.952639    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.966408    6.017350   12.011988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006627    3.998497   12.024432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990257    3.997386   14.024553    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979652    5.990502   13.998284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974308    6.020717   16.013273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997915    4.014440   15.998106    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.976301    4.023920   18.052875    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990025    6.011552   18.029168    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016934   -0.000638   10.011527    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983727    2.005768   10.024356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016965    2.015860   11.999423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980269    0.011549   11.986844    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.015699    0.017485   13.976570    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996745    2.019205   14.006518    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.030334    2.029196   16.021720    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.006968    0.012227   16.035565    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.019001    0.004734   18.031214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.972950    1.994483   18.003027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.015751    4.011327   10.013176    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970491    6.016269   10.011621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.016036    6.005453   11.995425    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969045    3.999373   12.002514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997725    3.997341   13.996504    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998076    6.002554   14.009830    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.017698    5.983456   16.046535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978215    4.000554   16.009475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005218    4.007857   18.016067    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987474    6.024144   18.016190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:03:23  -118.893212  -1.63
iter:   2 10:04:26  -135.331105  -1.58  -1.95
iter:   3 10:05:28  -116.384378  -2.09  -1.59
iter:   4 10:06:31  -115.798147  -2.54  -2.21
iter:   5 10:07:32  -115.566816  -3.28  -2.35
iter:   6 10:08:34  -115.482303  -3.31  -2.46
iter:   7 10:09:37  -115.364089c -3.79  -2.54
iter:   8 10:10:40  -115.345361c -3.53  -2.82
iter:   9 10:11:42  -115.342277c -4.22  -3.02
iter:  10 10:12:45  -115.340033c -4.87  -3.13
iter:  11 10:13:47  -115.338932c -4.93  -3.19
iter:  12 10:14:51  -115.338052c -4.71  -3.27
iter:  13 10:15:54  -115.338107c -5.41  -3.45
iter:  14 10:16:59  -115.340246c -5.21  -3.52
iter:  15 10:18:03  -115.337359c -5.59  -3.43
iter:  16 10:19:05  -115.337491c -5.55  -3.81
iter:  17 10:20:07  -115.337382c -6.21  -3.92
iter:  18 10:21:10  -115.337431c -6.57  -3.99
iter:  19 10:22:12  -115.337366c -6.37  -4.03c
iter:  20 10:23:14  -115.337315c -6.48  -4.21c
iter:  21 10:24:17  -115.337396c -7.14  -4.24c
iter:  22 10:25:19  -115.337301c -7.13  -4.22c
iter:  23 10:26:21  -115.337293c -7.16  -4.40c
iter:  24 10:27:23  -115.337277c -7.04  -4.50c
iter:  25 10:28:25  -115.337303c -7.65c -4.63c

Converged after 25 iterations.

Dipole moment: (-0.874847, -3.079633, 0.007085) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -191.806599
Potential:      +21.649207
External:        +0.000000
XC:             +58.897977
Entropy (-ST):   -2.238767
Local:           -2.958505
--------------------------
Free energy:   -116.456687
Extrapolated:  -115.337303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52977    1.49644
  0   299     -0.49481    1.35380
  0   300     -0.44223    1.10644
  0   301     -0.41771    0.98425

  1   298     -0.44593    1.12472
  1   299     -0.41953    0.99336
  1   300     -0.38096    0.80311
  1   301     -0.37901    0.79377


Fermi level: -0.42086

No gap

Forces in eV/Ang:
  0 Pd   -0.03077    0.03378    0.01511
  1 Au   -0.00653    0.01815   -0.13343
  2 Pd    0.01717    0.02067   -0.03019
  3 Pd   -0.03915   -0.01034   -0.07396
  4 Pd   -0.02872    0.01764   -0.06967
  5 Pd    0.00770   -0.03425    0.04914
  6 Pd    0.05309    0.09767    0.12574
  7 Au    0.16122    0.05950   -0.03931
  8 Pd   -0.08186    0.00970    0.05846
  9 Au    0.00939    0.03455    0.16839
 10 Pd   -0.03820   -0.03395    0.07687
 11 Au    0.00369   -0.01739   -0.13297
 12 Au    0.08009   -0.03000   -0.13053
 13 Pd   -0.02908    0.01543   -0.14051
 14 Pd   -0.03392   -0.00492    0.01918
 15 Pd    0.06297    0.04462   -0.01134
 16 Pd   -0.05798   -0.09263   -0.01153
 17 Pd   -0.07994   -0.08770    0.07915
 18 Au   -0.02648   -0.01028    0.10996
 19 Pd   -0.03122   -0.03771    0.02656
 20 Pd    0.05447    0.02196    0.06219
 21 Pd    0.01576    0.02169    0.04211
 22 Pd   -0.02673    0.03426   -0.09798
 23 Pd    0.02858    0.01300   -0.03418
 24 Au   -0.03560   -0.05970    0.17721
 25 Pd    0.00950    0.03492   -0.04706
 26 Pd   -0.06820   -0.08031   -0.03187
 27 Pd   -0.09028   -0.03498   -0.07076
 28 Pd    0.04585    0.02818   -0.03656
 29 Pd   -0.00597   -0.00699   -0.01122
 30 Pd    0.04912   -0.02474    0.02220
 31 Pd   -0.03301   -0.01871    0.01319
 32 Pd   -0.02191   -0.01558   -0.00394
 33 Pd    0.02246   -0.00980    0.03438
 34 Pd    0.03687    0.00385   -0.03692
 35 Pd   -0.04696   -0.01592    0.05325
 36 Au   -0.01510    0.17108   -0.11043
 37 Pd    0.09662   -0.00843    0.00147
 38 Pd    0.02331   -0.06810    0.07557
 39 Pd    0.05620    0.02106    0.04483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967131    0.017150   10.001921    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992034    2.007442    9.951945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970434    2.005419   12.013068    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990411    0.013162   12.001997    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971994    0.016560   14.003768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977966    2.034284   13.999300    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960442    2.010365   16.009331    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970640    0.000128   16.025253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.955880   -0.008368   18.020803    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.010206    2.014359   18.096818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.965431    3.993650   10.009975    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014338    6.014224    9.933534    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971157    6.014610   12.000355    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005582    3.998311   12.013515    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987281    3.995100   14.028226    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983806    5.991309   13.995504    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966883    6.012426   16.011755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990825    4.006511   16.003243    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.972163    4.024684   18.067589    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986544    6.007294   18.032704    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.024550    0.001382   10.019036    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.985367    2.007890   10.031662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016803    2.020541   11.989223    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982674    0.014346   11.981070    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.014516    0.014112   13.988945    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999533    2.024400   14.001420    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.027991    2.024688   16.019387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.001566    0.010517   16.031364    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.026067    0.008071   18.028975    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971061    1.992340   17.999432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.022694    4.009014   10.017073    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.965679    6.014466   10.014446    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.016211    6.002498   11.993701    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969356    3.996886   12.005415    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001073    3.995889   13.991033    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995631    5.999177   14.014790    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.018748    5.995437   16.040005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986865    3.998357   16.008694    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.008274    4.000922   18.022542    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.993493    6.027210   18.019735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:30:00  -115.953544  -2.64
iter:   2 10:31:02  -122.709590  -2.15  -2.31
iter:   3 10:32:03  -115.713698  -2.60  -1.82
iter:   4 10:33:07  -115.377148  -3.28  -2.48
iter:   5 10:34:10  -115.371954  -4.07  -3.10
iter:   6 10:35:12  -115.365624c -4.47  -3.11
iter:   7 10:36:14  -115.367018c -4.86  -3.35
iter:   8 10:37:17  -115.363085c -5.10  -3.28
iter:   9 10:38:20  -115.363493c -5.65  -3.60
iter:  10 10:39:21  -115.362859c -5.86  -3.60
iter:  11 10:40:23  -115.363037c -5.63  -3.75
iter:  12 10:41:26  -115.363089c -6.15  -3.91
iter:  13 10:42:28  -115.363015c -6.51  -3.99
iter:  14 10:43:31  -115.362861c -6.18  -3.96
iter:  15 10:44:32  -115.362683c -6.63  -4.16c
iter:  16 10:45:34  -115.362767c -6.76  -4.29c
iter:  17 10:46:38  -115.362630c -6.98  -4.21c
iter:  18 10:47:40  -115.362607c -7.17  -4.51c
iter:  19 10:48:43  -115.362622c -7.70c -4.69c

Converged after 19 iterations.

Dipole moment: (-0.576237, -3.844298, 0.008368) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.024829
Potential:      +23.479906
External:        +0.000000
XC:             +59.241045
Entropy (-ST):   -2.237435
Local:           -2.940027
--------------------------
Free energy:   -116.481340
Extrapolated:  -115.362622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53159    1.49370
  0   299     -0.49803    1.35674
  0   300     -0.44173    1.09143
  0   301     -0.41942    0.98013

  1   298     -0.44843    1.12451
  1   299     -0.42001    0.98304
  1   300     -0.38572    0.81382
  1   301     -0.37897    0.78146


Fermi level: -0.42340

No gap

Forces in eV/Ang:
  0 Pd   -0.00530    0.01745   -0.01204
  1 Au   -0.00368    0.00188   -0.09223
  2 Pd    0.06006    0.01859   -0.01553
  3 Pd    0.01022   -0.00032   -0.05693
  4 Pd    0.00147   -0.01141   -0.00308
  5 Pd    0.01206   -0.01868   -0.00609
  6 Pd    0.06117   -0.02042    0.09733
  7 Au   -0.04201    0.03726    0.05826
  8 Pd   -0.00865    0.01527   -0.01639
  9 Au   -0.00597   -0.01452    0.10055
 10 Pd   -0.02499   -0.01999    0.02345
 11 Au    0.01078   -0.00269   -0.08960
 12 Au    0.04925   -0.01516   -0.03822
 13 Pd   -0.02540    0.00683   -0.08199
 14 Pd    0.02126    0.02920   -0.04684
 15 Pd   -0.00596    0.00480   -0.00492
 16 Pd    0.03624    0.01262   -0.00040
 17 Pd    0.00654   -0.01727    0.07187
 18 Au   -0.01784   -0.01376    0.10099
 19 Pd   -0.01170   -0.00751   -0.03236
 20 Pd    0.01386    0.01006    0.03161
 21 Pd    0.01420    0.02229   -0.01376
 22 Pd   -0.06211   -0.03894    0.00201
 23 Pd   -0.01239   -0.02528    0.05819
 24 Au   -0.00146    0.02085   -0.04430
 25 Pd   -0.02284   -0.02054   -0.01430
 26 Pd   -0.04435    0.01277   -0.00750
 27 Pd    0.01848    0.01051   -0.05911
 28 Pd    0.01302    0.01578   -0.00422
 29 Pd   -0.00617    0.00226   -0.00198
 30 Pd    0.02777   -0.00660   -0.01789
 31 Pd   -0.01639   -0.02016   -0.00212
 32 Pd   -0.03407    0.02392    0.00623
 33 Pd    0.03658    0.03480    0.04027
 34 Pd   -0.01176   -0.00162    0.01716
 35 Pd    0.00864    0.00362   -0.04225
 36 Au   -0.03415   -0.04242    0.01950
 37 Pd   -0.02532    0.00689    0.03847
 38 Pd    0.03411   -0.00275   -0.01353
 39 Pd    0.00135   -0.00185    0.02062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963579    0.022001   10.001131    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991200    2.008508    9.931517    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977078    2.008496   12.010659    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989982    0.013844   11.991889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969769    0.017167   14.000235    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978441    2.033109   13.999370    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967703    2.011804   16.025507    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.969375    0.006972   16.031835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.949096   -0.006805   18.020815    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011188    2.014556   18.121822    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.959004    3.988466   10.016554    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.017550    6.013073    9.911911    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.978815    6.011473   11.990373    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002343    3.998677   11.998802    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988615    3.997245   14.024528    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984545    5.991449   13.993186    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967501    6.010281   16.010899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988475    4.000774   16.014023    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.967622    4.023743   18.088062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983343    6.004217   18.030549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.030406    0.003558   10.026855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.987937    2.011672   10.034136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009547    2.018196   11.984527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982166    0.012865   11.985045    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.014319    0.015710   13.988068    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998432    2.024700   13.997118    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.022370    2.024950   16.017537    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.002140    0.011427   16.022646    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.031629    0.011750   18.027709    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969093    1.991270   17.996903    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.029935    4.007127   10.017081    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.960993    6.011105   10.015873    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012584    6.003757   11.993352    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973626    3.999701   12.011701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001120    3.994573   13.990162    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996066    5.997609   14.011790    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.015573    5.994658   16.040374    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987587    3.997860   16.012913    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.014155    3.997250   18.023684    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996619    6.028661   18.023781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:50:18  -115.616167  -2.76
iter:   2 10:51:22  -116.550007  -2.79  -2.49
iter:   3 10:52:27  -115.741692  -3.03  -2.20
iter:   4 10:53:31  -115.386583  -3.82  -2.44
iter:   5 10:54:34  -115.383399  -4.43  -3.22
iter:   6 10:55:39  -115.379811c -4.76  -3.24
iter:   7 10:56:42  -115.378854c -4.99  -3.47
iter:   8 10:57:47  -115.378549c -5.58  -3.57
iter:   9 10:58:53  -115.379135c -5.47  -3.68
iter:  10 10:59:58  -115.379009c -5.88  -3.62
iter:  11 11:01:02  -115.378524c -5.99  -3.77
iter:  12 11:02:07  -115.378447c -6.36  -4.03c
iter:  13 11:03:10  -115.378395c -6.75  -4.17c
iter:  14 11:04:15  -115.378268c -6.37  -4.25c
iter:  15 11:05:19  -115.378253c -6.87  -4.39c
iter:  16 11:06:23  -115.378178c -7.26  -4.43c
iter:  17 11:07:26  -115.378192c -7.41c -4.35c

Converged after 17 iterations.

Dipole moment: (-0.508854, -4.811616, 0.008133) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.160027
Potential:      +25.229119
External:        +0.000000
XC:             +59.607310
Entropy (-ST):   -2.234752
Local:           -2.937218
--------------------------
Free energy:   -116.495568
Extrapolated:  -115.378192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53411    1.48928
  0   299     -0.50278    1.36139
  0   300     -0.44421    1.08539
  0   301     -0.42286    0.97889

  1   298     -0.45234    1.12562
  1   299     -0.42001    0.96462
  1   300     -0.39195    0.82611
  1   301     -0.37918    0.76498


Fermi level: -0.42708

No gap

Forces in eV/Ang:
  0 Pd   -0.00484   -0.00033   -0.01715
  1 Au    0.00637   -0.00344   -0.05920
  2 Pd    0.03648   -0.01639   -0.00016
  3 Pd    0.00384   -0.00565   -0.03330
  4 Pd    0.03952   -0.00685    0.01117
  5 Pd   -0.00905    0.00561   -0.01364
  6 Pd    0.01261    0.00204    0.00659
  7 Au   -0.03843   -0.00240    0.03525
  8 Pd    0.00445   -0.00014   -0.00271
  9 Au    0.00381   -0.01730    0.06187
 10 Pd   -0.00884   -0.00288   -0.04022
 11 Au    0.01121    0.00431   -0.04805
 12 Au    0.02358    0.03852   -0.00653
 13 Pd    0.02255   -0.00150   -0.02632
 14 Pd    0.03607   -0.00506   -0.00033
 15 Pd   -0.00918    0.00282    0.01814
 16 Pd    0.03386    0.00844    0.01376
 17 Pd    0.00177    0.00147    0.03599
 18 Au   -0.01018   -0.00294    0.06201
 19 Pd   -0.00521    0.00499   -0.01865
 20 Pd   -0.00089    0.00476   -0.01092
 21 Pd   -0.00106    0.00456   -0.00828
 22 Pd   -0.03304   -0.00053    0.01488
 23 Pd    0.01835   -0.01818    0.03383
 24 Au   -0.03304    0.00260   -0.04005
 25 Pd    0.01035   -0.00389    0.02433
 26 Pd   -0.02029    0.01693    0.00960
 27 Pd    0.01589    0.00368   -0.02493
 28 Pd   -0.00109   -0.00428   -0.00235
 29 Pd   -0.00720   -0.00237    0.00954
 30 Pd    0.01035   -0.00433   -0.01892
 31 Pd    0.00537   -0.00424   -0.00360
 32 Pd   -0.04026    0.00154    0.00040
 33 Pd   -0.01251    0.00926    0.01927
 34 Pd   -0.03984    0.00232    0.01057
 35 Pd    0.00932    0.00845   -0.02493
 36 Au   -0.01534   -0.03652    0.02141
 37 Pd   -0.00521    0.00393    0.01040
 38 Pd    0.01633    0.01254   -0.00726
 39 Pd   -0.01937    0.00214   -0.00606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960007    0.025125    9.998597    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991697    2.008870    9.909866    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984926    2.007476   12.009318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989314    0.013407   11.981098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973940    0.017363   13.998737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976775    2.033799   13.998056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972520    2.015322   16.035071    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.966122    0.010473   16.039014    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.944155   -0.006356   18.021859    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.012994    2.013098   18.147379    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.953558    3.984710   10.014768    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.021304    6.012837    9.890945    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.986610    6.015684   11.982362    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004517    3.998489   11.986261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993897    3.996456   14.024355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984592    5.992156   13.994406    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970799    6.008353   16.012324    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985786    3.996618   16.024984    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.963164    4.023205   18.109486    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980348    6.002645   18.027941    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.034630    0.005678   10.030114    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.989152    2.014343   10.035941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001786    2.018758   11.982150    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.985642    0.010341   11.989987    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.008660    0.015661   13.985144    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000575    2.025796   13.997944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.016547    2.026384   16.017722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.003242    0.011818   16.014438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.035554    0.013359   18.026230    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.966681    1.989855   17.996424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.036211    4.005083   10.015290    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.958751    6.008728   10.016672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.005020    6.003510   11.992753    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973175    4.001358   12.017801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.995827    3.994026   13.989846    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996970    5.997360   14.008319    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.012396    5.992209   16.041948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.989650    3.997627   16.015761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.019711    3.995856   18.024897    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996463    6.030448   18.025282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:09:02  -115.546200  -2.86
iter:   2 11:10:06  -115.620564  -3.05  -2.56
iter:   3 11:11:10  -115.685739c -3.39  -2.58
iter:   4 11:12:15  -115.392342c -3.98  -2.47
iter:   5 11:13:19  -115.389452c -4.84  -3.25
iter:   6 11:14:24  -115.387429c -4.87  -3.38
iter:   7 11:15:22  -115.386859c -5.26  -3.56
iter:   8 11:16:25  -115.386802c -5.68  -3.68
iter:   9 11:17:34  -115.386848c -5.67  -3.84
iter:  10 11:18:38  -115.386982c -6.20  -3.94
iter:  11 11:19:37  -115.386795c -6.45  -4.00c
iter:  12 11:20:36  -115.386764c -6.76  -4.16c
iter:  13 11:21:34  -115.386693c -6.47  -4.26c
iter:  14 11:22:33  -115.386622c -6.82  -4.40c
iter:  15 11:23:31  -115.386596c -7.24  -4.50c
iter:  16 11:24:28  -115.386551c -7.39  -4.58c
iter:  17 11:25:26  -115.386588c -7.51c -4.59c

Converged after 17 iterations.

Dipole moment: (-0.605673, -5.184201, 0.008284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.519581
Potential:      +27.167943
External:        +0.000000
XC:             +60.029217
Entropy (-ST):   -2.231411
Local:           -2.948462
--------------------------
Free energy:   -116.502293
Extrapolated:  -115.386588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53521    1.48283
  0   299     -0.50711    1.36805
  0   300     -0.44603    1.08061
  0   301     -0.42633    0.98227

  1   298     -0.45552    1.12752
  1   299     -0.41984    0.94987
  1   300     -0.39668    0.83553
  1   301     -0.37834    0.74791


Fermi level: -0.42987

No gap

Forces in eV/Ang:
  0 Pd    0.00248   -0.00455   -0.02244
  1 Au    0.00726   -0.00467   -0.01309
  2 Pd    0.00614   -0.00386   -0.00888
  3 Pd    0.00930    0.00246   -0.02035
  4 Pd    0.03969   -0.00398    0.02184
  5 Pd   -0.00555    0.00503   -0.00084
  6 Pd   -0.00385    0.00176   -0.00940
  7 Au   -0.01570    0.00483    0.01726
  8 Pd    0.00848    0.00123   -0.00366
  9 Au    0.00029   -0.00977    0.00454
 10 Pd    0.00979    0.01562   -0.03067
 11 Au    0.00417    0.00209   -0.00461
 12 Au    0.00733   -0.00730    0.01430
 13 Pd   -0.00151    0.00784   -0.00289
 14 Pd    0.02155    0.01230   -0.00779
 15 Pd   -0.02225   -0.01191    0.01338
 16 Pd    0.00456   -0.00503    0.01386
 17 Pd   -0.00254    0.00042    0.02138
 18 Au   -0.00071   -0.00349    0.00947
 19 Pd   -0.00269    0.00335    0.00288
 20 Pd   -0.00313   -0.00083   -0.01883
 21 Pd   -0.00906   -0.01199    0.01749
 22 Pd    0.00693   -0.00569    0.01820
 23 Pd   -0.00447    0.00619    0.01654
 24 Au   -0.01933    0.00925   -0.02002
 25 Pd    0.00019   -0.00593    0.01870
 26 Pd   -0.00404    0.00561    0.01007
 27 Pd    0.00803    0.00140   -0.00310
 28 Pd   -0.01322   -0.01060   -0.01098
 29 Pd    0.00150   -0.00355   -0.00093
 30 Pd   -0.00595    0.00205   -0.01677
 31 Pd    0.01239    0.00556    0.01410
 32 Pd   -0.01527   -0.00034   -0.01323
 33 Pd    0.00270    0.00276    0.00524
 34 Pd   -0.02442    0.00289    0.01780
 35 Pd    0.01313   -0.00051   -0.00369
 36 Au    0.00751   -0.01830    0.00111
 37 Pd    0.00442    0.00949   -0.00848
 38 Pd   -0.00529    0.01086   -0.00331
 39 Pd   -0.01572    0.00009   -0.02817

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.626    16.626   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.510    91.510   1.3% ||
Hamiltonian:                                12.612     0.055   0.0% |
 Atomic:                                     2.353     1.158   0.0% |
  XC Correction:                             1.194     1.194   0.0% |
 Calculate atomic Hamiltonians:              6.634     6.634   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.520     3.520   0.0% |
LCAO initialization:                        79.798     0.415   0.0% |
 LCAO eigensolver:                           6.793     0.001   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.310     0.310   0.0% |
  Potential matrix:                          6.344     6.344   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              70.881    70.881   1.0% |
 Set positions (LCAO WFS):                   1.710     0.347   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.918     0.918   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.566     0.566   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                7066.655   338.243   4.6% |-|
 Davidson:                                5994.955  1347.529  18.4% |------|
  Apply H:                                 460.235   450.181   6.2% |-|
   HMM T:                                   10.054    10.054   0.1% |
  Subspace diag:                           979.426     0.035   0.0% |
   calc_h_matrix:                          659.977   196.480   2.7% ||
    Apply H:                               463.497   452.720   6.2% |-|
     HMM T:                                 10.777    10.777   0.1% |
   diagonalize:                             18.790    18.790   0.3% |
   rotate_psi:                             300.623   300.623   4.1% |-|
  calc. matrices:                         2145.105  1240.503  17.0% |------|
   Apply H:                                904.602   884.651  12.1% |----|
    HMM T:                                  19.951    19.951   0.3% |
  diagonalize:                             455.897   455.897   6.2% |-|
  rotate_psi:                              606.762   606.762   8.3% |--|
 Density:                                  425.314     0.007   0.0% |
  Atomic density matrices:                   1.545     1.545   0.0% |
  Mix:                                     165.202   165.202   2.3% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          258.432   258.425   3.5% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              282.793     1.360   0.0% |
  Atomic:                                   60.211    32.975   0.5% |
   XC Correction:                           27.235    27.235   0.4% |
  Calculate atomic Hamiltonians:           141.232   141.232   1.9% ||
  Communicate:                               0.283     0.283   0.0% |
  Poisson:                                   1.099     1.099   0.0% |
  XC 3D grid:                               78.608    78.608   1.1% |
 Orthonormalize:                            25.351     0.003   0.0% |
  calc_s_matrix:                             4.384     4.384   0.1% |
  inverse-cholesky:                          0.395     0.395   0.0% |
  projections:                              13.753    13.753   0.2% |
  rotate_psi_s:                              6.816     6.816   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.403    38.403   0.5% |
-------------------------------------------------------------------
Total:                                              7306.204 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:25:43 2023
