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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 08:27:18 2023
Arch:   x86_64
Pid:    31925
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 ...

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

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

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: 183.94 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 Au     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 Au     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 Pd     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 08:29:43  -148.029367
iter:   2 08:30:34  -138.572341  -1.32  -1.21
iter:   3 08:31:25  -153.473988  -1.32  -1.27
iter:   4 08:32:15  -133.719941  -1.26  -1.22
iter:   5 08:33:09  -124.467315  -0.66  -1.35
iter:   6 08:34:00  -117.985120  -1.77  -1.73
iter:   7 08:34:53  -116.413248  -2.31  -1.81
iter:   8 08:35:44  -115.100978  -1.93  -1.87
iter:   9 08:36:36  -116.144274  -2.27  -2.06
iter:  10 08:37:28  -115.039087  -2.83  -2.08
iter:  11 08:38:20  -114.917643  -3.37  -2.22
iter:  12 08:39:12  -114.718919  -3.01  -2.30
iter:  13 08:40:04  -114.641375c -3.05  -2.47
iter:  14 08:40:55  -114.607476c -3.45  -2.73
iter:  15 08:41:47  -114.577408c -3.93  -2.75
iter:  16 08:42:39  -114.609357c -4.00  -2.90
iter:  17 08:43:29  -114.568641c -4.19  -2.74
iter:  18 08:44:21  -114.560368c -4.43  -2.88
iter:  19 08:45:13  -114.560419c -4.78  -3.05
iter:  20 08:46:06  -114.561056c -4.77  -3.27
iter:  21 08:46:57  -114.560809c -5.65  -3.45
iter:  22 08:47:47  -114.560443c -5.59  -3.46
iter:  23 08:48:41  -114.560159c -5.39  -3.62
iter:  24 08:49:33  -114.560870c -5.76  -3.91
iter:  25 08:50:26  -114.559856c -6.35  -3.77
iter:  26 08:51:17  -114.559774c -6.61  -4.10c
iter:  27 08:52:08  -114.559767c -6.63  -4.22c
iter:  28 08:53:00  -114.559822c -6.98  -4.29c
iter:  29 08:53:52  -114.559845c -7.38  -4.33c
iter:  30 08:54:43  -114.559910c -7.36  -4.37c
iter:  31 08:55:33  -114.559959c -7.48c -4.47c

Converged after 31 iterations.

Dipole moment: (-3.253734, 0.021983, -0.001565) |e|*Ang

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

Kinetic:       -178.059157
Potential:      +11.171827
External:        +0.000000
XC:             +56.378475
Entropy (-ST):   -2.194605
Local:           -2.953802
--------------------------
Free energy:   -115.657261
Extrapolated:  -114.559959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45782    1.30119
  0   299     -0.44255    1.23029
  0   300     -0.40916    1.06743
  0   301     -0.38988    0.97114

  1   298     -0.43038    1.17193
  1   299     -0.39734    1.00845
  1   300     -0.38862    0.96486
  1   301     -0.35786    0.81327


Fermi level: -0.39565

No gap

Forces in eV/Ang:
  0 Au    0.00693   -0.00790   -0.31797
  1 Pd    0.09393   -0.03496    0.02114
  2 Pd   -0.11748    0.05151   -0.20662
  3 Pd    0.04506    0.12998   -0.25018
  4 Pd   -0.27909   -0.14583   -0.11552
  5 Au    0.00591   -0.00473    0.00055
  6 Pd   -0.12848    0.13278    0.32390
  7 Au   -0.22053    0.00449    0.28853
  8 Pd   -0.13078   -0.00381   -0.11509
  9 Pd   -0.07928    0.19623   -0.01259
 10 Pd   -0.13063    0.00784    0.10834
 11 Pd   -0.03905    0.03769   -0.08136
 12 Pd   -0.23446   -0.04754   -0.08185
 13 Au   -0.16716   -0.18301   -0.47309
 14 Pd   -0.27870    0.14231    0.18177
 15 Au   -0.16864    0.00406    0.18494
 16 Pd   -0.23625   -0.13797    0.21336
 17 Pd    0.00410   -0.00275    0.37847
 18 Pd   -0.00527    0.00623   -0.24348
 19 Pd   -0.08892   -0.20404   -0.03871
 20 Pd    0.00430    0.13298    0.11483
 21 Pd   -0.11102    0.09691    0.15901
 22 Pd    0.12050   -0.11660   -0.33920
 23 Pd   -0.03932    0.00503   -0.09248
 24 Pd    0.28112   -0.01053   -0.00162
 25 Au   -0.00372   -0.00559   -0.00078
 26 Pd    0.12130    0.30225    0.22476
 27 Pd    0.15456   -0.11622    0.07345
 28 Au    0.18172    0.00668    0.48123
 29 Pd    0.09137    0.07222   -0.14220
 30 Pd    0.12315   -0.12169   -0.02386
 31 Pd    0.02399   -0.08451    0.06474
 32 Au    0.33835    0.16147   -0.30453
 33 Pd    0.12511   -0.01377   -0.19139
 34 Pd    0.28029    0.00633    0.24054
 35 Pd    0.13482    0.01298    0.14378
 36 Pd    0.23969   -0.30407    0.11981
 37 Pd    0.00453    0.10622    0.20351
 38 Pd   -0.00144   -0.00268   -0.25791
 39 Pd    0.09092   -0.06799   -0.17640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988902   -0.000790    9.968203    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003050    2.001951   10.002114    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976461    2.010598   11.984785    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998162    0.012998   11.980429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960300   -0.014583   13.999343    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994248    2.004975   14.010950    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975361    2.018725   16.048733    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971603    0.000449   16.045196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975132   -0.000381   18.010281    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985728    2.025070   18.020530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975147    4.011679   10.010834    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989752    6.020111    9.991864    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964763    6.011588   11.997262    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976940    3.992594   11.958138    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960340    4.025126   14.029071    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976793    6.016748   14.029389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964584    6.002545   16.037678    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994067    4.010620   16.054189    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987682    4.011518   17.997442    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984765    5.995938   18.017919    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999534    0.013298   10.011483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971660    2.015139   10.015901    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011154    1.993788   11.971528    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978830    0.000503   11.996199    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027216   -0.001053   14.010732    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982390    2.004889   14.010817    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011234    2.035672   16.038818    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998218   -0.011622   16.023687    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.017276    0.000668   18.069912    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991899    2.012670   18.007569    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011419    3.998726    9.997614    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985161    6.007891   10.006474    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.032938    6.032489   11.974994    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995273    4.009518   11.986308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.027133    4.011528   14.034948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996244    6.017641   14.025273    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.023073    5.985935   16.028323    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983215    4.021517   16.036693    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998960    4.010627   17.995999    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991853    6.009543   18.004150    ( 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 08:56:52  -120.651397  -1.43
iter:   2 08:57:42  -130.649089  -1.52  -1.85
iter:   3 08:58:33  -118.980052  -1.79  -1.65
iter:   4 08:59:25  -115.262476  -2.60  -1.95
iter:   5 09:00:20  -115.118866  -2.80  -2.36
iter:   6 09:01:13  -114.791743  -3.40  -2.34
iter:   7 09:02:06  -114.757490  -3.47  -2.67
iter:   8 09:02:59  -114.727997c -3.69  -2.75
iter:   9 09:03:52  -114.743877c -4.15  -2.95
iter:  10 09:04:45  -114.722707c -4.66  -2.87
iter:  11 09:05:38  -114.719060c -4.65  -3.10
iter:  12 09:06:31  -114.719546c -4.59  -3.23
iter:  13 09:07:25  -114.719953c -5.12  -3.39
iter:  14 09:08:17  -114.719720c -5.20  -3.40
iter:  15 09:09:10  -114.720001c -5.34  -3.57
iter:  16 09:10:01  -114.719998c -5.37  -3.46
iter:  17 09:10:54  -114.718897c -5.55  -3.56
iter:  18 09:11:47  -114.718383c -5.95  -3.80
iter:  19 09:12:39  -114.718360c -6.47  -4.04c
iter:  20 09:13:31  -114.718130c -6.17  -4.12c
iter:  21 09:14:24  -114.718266c -6.72  -4.28c
iter:  22 09:15:17  -114.718166c -7.06  -4.34c
iter:  23 09:16:09  -114.718230c -7.16  -4.32c
iter:  24 09:17:02  -114.718349c -6.96  -4.48c
iter:  25 09:17:55  -114.718328c -7.49c -4.58c

Converged after 25 iterations.

Dipole moment: (-1.194695, 0.061742, -0.001638) |e|*Ang

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

Kinetic:       -180.900651
Potential:      +13.615021
External:        +0.000000
XC:             +56.649572
Entropy (-ST):   -2.210512
Local:           -2.977014
--------------------------
Free energy:   -115.823584
Extrapolated:  -114.718328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45519    1.28209
  0   299     -0.43560    1.18967
  0   300     -0.41426    1.08507
  0   301     -0.39028    0.96539

  1   298     -0.42942    1.15968
  1   299     -0.40113    1.01961
  1   300     -0.38731    0.95058
  1   301     -0.36252    0.82830


Fermi level: -0.39720

No gap

Forces in eV/Ang:
  0 Au   -0.03325    0.00051   -0.22306
  1 Pd    0.02630   -0.06232   -0.14109
  2 Pd   -0.04505   -0.06122   -0.03900
  3 Pd   -0.03847   -0.03783   -0.01043
  4 Pd   -0.02376    0.00881   -0.05178
  5 Au   -0.01659    0.02276    0.02532
  6 Pd   -0.03170    0.03548   -0.00645
  7 Au    0.09550    0.01259    0.08991
  8 Pd   -0.10421   -0.01443    0.04247
  9 Pd   -0.01019    0.06029    0.07592
 10 Pd   -0.12214    0.01213   -0.09337
 11 Pd   -0.01358    0.02728   -0.04574
 12 Pd    0.00093    0.02917   -0.03970
 13 Au    0.08550    0.10350    0.07632
 14 Pd   -0.01061   -0.00832    0.06250
 15 Au    0.07236   -0.05647   -0.08383
 16 Pd   -0.01822   -0.03129    0.07135
 17 Pd   -0.03155   -0.00793   -0.00420
 18 Pd   -0.03565    0.01470    0.01247
 19 Pd   -0.01663   -0.06270    0.02069
 20 Pd    0.02490    0.07484   -0.08164
 21 Pd   -0.02412    0.02621   -0.02351
 22 Pd    0.02216    0.04063    0.01185
 23 Pd    0.09880    0.04566   -0.09395
 24 Pd   -0.01453   -0.04569    0.12576
 25 Au    0.02862    0.01569    0.02196
 26 Pd    0.00359   -0.07173    0.10403
 27 Pd   -0.04294    0.01649    0.06392
 28 Au    0.05470   -0.00475    0.19444
 29 Pd    0.03562    0.03085    0.00512
 30 Pd    0.07774   -0.03860   -0.08399
 31 Pd    0.06403   -0.02536   -0.12461
 32 Au   -0.10772   -0.11133    0.07840
 33 Pd   -0.01461   -0.02105    0.01690
 34 Pd   -0.01862    0.06920   -0.11876
 35 Pd   -0.00790   -0.01494    0.01376
 36 Pd   -0.01145    0.07953    0.06546
 37 Pd    0.04235   -0.03019    0.05994
 38 Pd    0.03291    0.00801    0.00356
 39 Pd    0.03467   -0.02824    0.04487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985603   -0.000850    9.940924    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007064    1.995091    9.988001    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970199    2.005073   11.977881    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994870    0.010971   11.975827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.953929   -0.015745   13.992421    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992637    2.007233   14.013544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970307    2.024226   16.052652    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.978241    0.001799   16.058458    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962639   -0.001910   18.012992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983566    2.034002   18.028107    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960824    4.013029   10.002828    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987813    6.023430    9.986042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961544    6.013896   11.992050    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.983311    4.000579   11.959248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955317    4.026287   14.038024    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981801    6.011038   14.023440    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959384    5.997399   16.047982    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990902    4.009770   16.059110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983966    4.013107   17.995274    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981809    5.986651   18.019484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002138    0.022822   10.004766    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.967627    2.019186   10.015747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015120    1.996290   11.967944    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.988366    0.005238   11.985296    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.029705   -0.005868   14.023555    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.985261    2.006413   14.013049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013315    2.032618   16.052621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996017   -0.011581   16.031253    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.025431    0.000277   18.096575    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.996829    2.016842   18.006083    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.021100    3.993063    9.988698    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992041    6.004106    9.994661    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.026718    6.023400   11.978698    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995549    4.007173   11.985329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.029192    4.018686   14.026217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997342    6.016298   14.028711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.025291    5.989761   16.036703    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987605    4.019934   16.045691    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002301    4.011407   17.992716    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996679    6.005698   18.006240    ( 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 09:19:14  -116.228373  -2.35
iter:   2 09:20:06  -129.154003  -1.83  -2.12
iter:   3 09:21:01  -115.546889  -2.26  -1.68
iter:   4 09:21:53  -114.801844  -2.92  -2.33
iter:   5 09:22:50  -114.780613  -3.67  -2.83
iter:   6 09:23:43  -114.779115c -4.08  -2.85
iter:   7 09:24:37  -114.751380c -4.57  -2.92
iter:   8 09:25:30  -114.749476c -4.55  -3.24
iter:   9 09:26:23  -114.747697c -5.01  -3.33
iter:  10 09:27:16  -114.747000c -5.58  -3.49
iter:  11 09:28:09  -114.746966c -5.53  -3.61
iter:  12 09:29:04  -114.746848c -5.66  -3.73
iter:  13 09:29:57  -114.747397c -5.99  -3.75
iter:  14 09:30:52  -114.746785c -6.43  -3.84
iter:  15 09:31:48  -114.746745c -6.16  -3.96
iter:  16 09:32:44  -114.746706c -6.22  -4.12c
iter:  17 09:33:40  -114.746548c -6.77  -4.12c
iter:  18 09:34:36  -114.746497c -6.88  -4.29c
iter:  19 09:35:33  -114.746337c -6.77  -4.37c
iter:  20 09:36:28  -114.746430c -7.57c -4.52c

Converged after 20 iterations.

Dipole moment: (-0.639519, -0.196251, -0.002276) |e|*Ang

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

Kinetic:       -184.213204
Potential:      +16.337728
External:        +0.000000
XC:             +57.212700
Entropy (-ST):   -2.211494
Local:           -2.977907
--------------------------
Free energy:   -115.852178
Extrapolated:  -114.746430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45763    1.28437
  0   299     -0.43647    1.18450
  0   300     -0.41789    1.09344
  0   301     -0.38995    0.95404

  1   298     -0.43246    1.16503
  1   299     -0.40554    1.03195
  1   300     -0.38507    0.92972
  1   301     -0.36580    0.83478


Fermi level: -0.39914

No gap

Forces in eV/Ang:
  0 Au   -0.01067    0.00864   -0.16010
  1 Pd   -0.00349    0.00189   -0.04991
  2 Pd    0.06456    0.00589   -0.04245
  3 Pd   -0.01817   -0.00156   -0.00399
  4 Pd    0.06080   -0.00924    0.04242
  5 Au    0.00015   -0.01027    0.00988
  6 Pd    0.04020   -0.05289   -0.03011
  7 Au    0.01860   -0.00647    0.04157
  8 Pd   -0.03790    0.00002    0.03036
  9 Pd   -0.01265    0.01514    0.06198
 10 Pd   -0.02591   -0.00832   -0.03559
 11 Pd   -0.00073    0.00975   -0.02707
 12 Pd    0.01842    0.00815   -0.03940
 13 Au   -0.03953   -0.03996   -0.03410
 14 Pd    0.03855   -0.00531   -0.01600
 15 Au   -0.02096    0.03430    0.03967
 16 Pd    0.06497    0.05792   -0.02715
 17 Pd    0.02019   -0.00438   -0.06045
 18 Pd   -0.01468   -0.00113    0.08020
 19 Pd    0.00064   -0.01365    0.02903
 20 Pd    0.02788   -0.00360   -0.02252
 21 Pd    0.00173    0.00787   -0.06465
 22 Pd   -0.03530   -0.00202    0.06742
 23 Pd   -0.01875   -0.03155   -0.05703
 24 Pd   -0.01881    0.00127    0.03149
 25 Au   -0.03629   -0.00424    0.02586
 26 Pd   -0.01892   -0.04597    0.01897
 27 Pd   -0.03105    0.02010    0.03599
 28 Au    0.01778   -0.00847    0.13404
 29 Pd    0.01605    0.01337    0.05565
 30 Pd    0.02656   -0.00029   -0.06016
 31 Pd   -0.01014   -0.00223   -0.06118
 32 Au    0.02337    0.04138   -0.04395
 33 Pd    0.00302    0.01381    0.02751
 34 Pd   -0.00245   -0.02396    0.00913
 35 Pd   -0.01563    0.00657   -0.00776
 36 Pd   -0.03420    0.05070    0.04592
 37 Pd   -0.04503   -0.02085   -0.01802
 38 Pd    0.02295    0.01346    0.03328
 39 Pd   -0.00195   -0.01448    0.08255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.982726    0.000177    9.906644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008893    1.991942    9.975122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974886    2.003392   11.968474    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991201    0.010319   11.972173    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957464   -0.018022   13.994021    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991915    2.006995   14.016017    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972462    2.020703   16.051984    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982870    0.001643   16.071087    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.951447   -0.002646   18.017645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980645    2.040899   18.039437    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.950271    4.012654    9.994981    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986650    6.026375    9.979565    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961424    6.015831   11.984311    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980717    3.998635   11.953653    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.956698    4.026723   14.040963    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980888    6.012655   14.026322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964165    6.001702   16.050283    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991955    4.008807   16.055316    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980339    4.013743   18.003377    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980142    5.979741   18.023723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006892    0.027401    9.999199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.965501    2.022469   10.008168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.013033    1.996769   11.973400    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.990378    0.003539   11.972603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.029612   -0.008033   14.033584    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982047    2.006581   14.017353    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012395    2.026567   16.062421    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991671   -0.009486   16.039647    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.032236   -0.000946   18.127922    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001537    2.020780   18.011817    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.029505    3.989870    9.976820    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.994121    6.001704    9.981625    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.028018    6.024917   11.973751    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996545    4.007744   11.987578    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.030949    4.019093   14.024158    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996422    6.016537   14.029923    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.022976    5.996765   16.046909    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984047    4.016977   16.048483    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.006764    4.013457   17.994342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.999075    6.001792   18.016918    ( 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 09:37:52  -115.515251  -2.48
iter:   2 09:38:50  -117.343079  -2.37  -2.24
iter:   3 09:39:47  -116.202217  -2.57  -2.05
iter:   4 09:40:43  -114.795863  -3.38  -2.15
iter:   5 09:41:39  -114.777119  -4.06  -3.00
iter:   6 09:42:36  -114.770806c -4.40  -3.10
iter:   7 09:43:33  -114.767060c -4.71  -3.28
iter:   8 09:44:30  -114.766604c -5.04  -3.43
iter:   9 09:45:25  -114.765843c -5.64  -3.52
iter:  10 09:46:22  -114.765908c -5.65  -3.58
iter:  11 09:47:16  -114.765714c -5.61  -3.75
iter:  12 09:48:11  -114.765779c -6.25  -3.88
iter:  13 09:49:07  -114.765678c -6.29  -3.99
iter:  14 09:50:01  -114.765572c -6.30  -4.13c
iter:  15 09:50:59  -114.765727c -6.44  -4.23c
iter:  16 09:51:54  -114.765456c -6.99  -4.16c
iter:  17 09:52:50  -114.765431c -7.23  -4.40c
iter:  18 09:53:45  -114.765360c -6.87  -4.47c
iter:  19 09:54:41  -114.765359c -7.58c -4.69c

Converged after 19 iterations.

Dipole moment: (-0.449465, -0.135516, -0.001548) |e|*Ang

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

Kinetic:       -188.903322
Potential:      +20.236928
External:        +0.000000
XC:             +57.989335
Entropy (-ST):   -2.210807
Local:           -2.982897
--------------------------
Free energy:   -115.870763
Extrapolated:  -114.765359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46288    1.29185
  0   299     -0.44108    1.18929
  0   300     -0.42193    1.09555
  0   301     -0.39175    0.94501

  1   298     -0.43915    1.17998
  1   299     -0.41158    1.04406
  1   300     -0.38283    0.90070
  1   301     -0.36997    0.83749


Fermi level: -0.40276

No gap

Forces in eV/Ang:
  0 Au    0.00081    0.01129   -0.07019
  1 Pd    0.00118    0.01096   -0.01184
  2 Pd    0.01325   -0.02062   -0.02267
  3 Pd   -0.01191    0.00417   -0.02946
  4 Pd    0.00589    0.01384    0.02305
  5 Au    0.01125   -0.02923   -0.00384
  6 Pd    0.02775   -0.03123   -0.00022
  7 Au    0.01032    0.01315    0.06275
  8 Pd    0.00845    0.00355    0.02675
  9 Pd   -0.00544   -0.00238    0.03075
 10 Pd    0.01446   -0.00894   -0.01937
 11 Pd    0.00499    0.00020   -0.01197
 12 Pd    0.01543    0.01837   -0.03641
 13 Au   -0.01616   -0.01569   -0.05890
 14 Pd    0.01367   -0.00509   -0.03529
 15 Au    0.00600    0.02343   -0.00031
 16 Pd    0.00597    0.02152   -0.01068
 17 Pd    0.02189   -0.00632   -0.00695
 18 Pd    0.00338   -0.00354    0.03026
 19 Pd    0.00322    0.00194    0.03433
 20 Pd    0.00533   -0.01106   -0.00699
 21 Pd    0.00681   -0.00568   -0.03485
 22 Pd   -0.02175   -0.01527    0.01520
 23 Pd    0.00544   -0.00111   -0.00111
 24 Pd   -0.01000    0.00371   -0.03422
 25 Au    0.01078   -0.04320   -0.02059
 26 Pd   -0.02576   -0.02450    0.02000
 27 Pd   -0.01697   -0.00313    0.02377
 28 Au   -0.00812    0.00243    0.06972
 29 Pd    0.00037    0.00501    0.05142
 30 Pd   -0.01267    0.01138   -0.00531
 31 Pd   -0.02295    0.00480   -0.03073
 32 Au    0.00621    0.03147   -0.04577
 33 Pd    0.00541    0.00462    0.00707
 34 Pd   -0.02467   -0.00398    0.03384
 35 Pd   -0.00175    0.02183   -0.00178
 36 Pd   -0.00911    0.01315    0.02779
 37 Pd   -0.01157    0.01813   -0.02522
 38 Pd   -0.00094    0.00257    0.03304
 39 Pd   -0.00375   -0.00970    0.04467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.980771    0.002406    9.873381    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011086    1.990450    9.964011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976898    1.997756   11.958836    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986887    0.010282   11.964284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957620   -0.017120   13.996256    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993015    2.002758   14.017115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976229    2.015972   16.053187    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988108    0.004154   16.090546    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.944656   -0.002805   18.024538    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977895    2.046036   18.051124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.944173    4.011446    9.986485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986406    6.028574    9.973272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.962719    6.020241   11.973688    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.978777    3.997488   11.941639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957704    4.026544   14.039141    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.982840    6.015443   14.025806    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965209    6.005237   16.052700    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995029    4.007139   16.054555    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978380    4.013886   18.010600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979057    5.974415   18.031442    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010389    0.030322    9.994013    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964485    2.024107    9.999616    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009949    1.995067   11.976601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994850    0.004112   11.964170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.028958   -0.009703   14.035645    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983429    1.999981   14.016293    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008542    2.019592   16.073843    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986699   -0.009298   16.049135    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.036146   -0.001129   18.159956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.004979    2.024444   18.021913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.033679    3.988699    9.968673    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993220    6.000351    9.968074    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.028038    6.028145   11.965092    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.998031    4.008013   11.989125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.028467    4.020731   14.026580    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996243    6.019838   14.031270    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.021485    6.002467   16.058049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982075    4.018455   16.048296    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.009329    4.014904   17.999169    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.000914    5.997469   18.028845    ( 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 09:56:02  -115.753226  -2.42
iter:   2 09:56:58  -115.652661  -2.28  -2.16
iter:   3 09:57:52  -116.424446  -2.77  -2.32
iter:   4 09:58:48  -114.799880  -3.32  -2.10
iter:   5 09:59:43  -114.786378  -4.39  -2.95
iter:   6 10:00:38  -114.779012c -4.28  -3.11
iter:   7 10:01:33  -114.776817c -4.77  -3.24
iter:   8 10:02:28  -114.775441c -5.13  -3.45
iter:   9 10:03:23  -114.774973c -5.64  -3.53
iter:  10 10:04:18  -114.779257c -5.64  -3.63
iter:  11 10:05:12  -114.775094c -5.41  -3.37
iter:  12 10:06:07  -114.775139c -6.13  -3.91
iter:  13 10:07:00  -114.775033c -6.04  -4.01c
iter:  14 10:07:54  -114.774945c -6.49  -4.20c
iter:  15 10:08:49  -114.774845c -6.52  -4.29c
iter:  16 10:09:45  -114.774659c -6.82  -4.39c
iter:  17 10:10:40  -114.774790c -7.23  -4.36c
iter:  18 10:11:36  -114.774700c -7.36  -4.51c
iter:  19 10:12:32  -114.774698c -7.39  -4.77c
iter:  20 10:13:28  -114.774720c -7.99c -4.87c

Converged after 20 iterations.

Dipole moment: (-0.383172, -0.464684, -0.001316) |e|*Ang

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

Kinetic:       -193.865914
Potential:      +24.389277
External:        +0.000000
XC:             +58.806126
Entropy (-ST):   -2.210764
Local:           -2.998826
--------------------------
Free energy:   -115.880102
Extrapolated:  -114.774720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46886    1.30422
  0   299     -0.44655    1.19986
  0   300     -0.42609    1.09995
  0   301     -0.39323    0.93609

  1   298     -0.44592    1.19684
  1   299     -0.41671    1.05335
  1   300     -0.38362    0.88840
  1   301     -0.37168    0.82994


Fermi level: -0.40603

No gap

Forces in eV/Ang:
  0 Au    0.00276    0.00506    0.00254
  1 Pd    0.00134    0.00758   -0.00015
  2 Pd    0.00785   -0.00861   -0.01612
  3 Pd   -0.01488    0.00543   -0.03274
  4 Pd    0.02190   -0.00982    0.02210
  5 Au    0.00045   -0.01451   -0.01675
  6 Pd   -0.00231    0.00373    0.01302
  7 Au   -0.00170   -0.01679    0.01259
  8 Pd    0.02384    0.00151    0.02925
  9 Pd   -0.00148   -0.00159    0.02712
 10 Pd    0.02267   -0.00712   -0.01090
 11 Pd    0.00065    0.00429   -0.02152
 12 Pd    0.00385    0.01653   -0.02138
 13 Au   -0.00894   -0.01216   -0.00959
 14 Pd    0.01752   -0.00295   -0.03360
 15 Au   -0.00907    0.02282   -0.00012
 16 Pd    0.00708    0.00245   -0.00758
 17 Pd   -0.00076    0.00453    0.01186
 18 Pd    0.01066   -0.00513   -0.00753
 19 Pd    0.00057    0.00672    0.03146
 20 Pd   -0.00224   -0.00659   -0.00901
 21 Pd    0.00059   -0.00884   -0.00940
 22 Pd    0.00044   -0.00262   -0.01850
 23 Pd    0.00699   -0.01107   -0.00489
 24 Pd   -0.01038   -0.00243   -0.03677
 25 Au   -0.00662    0.00183    0.00094
 26 Pd    0.01568    0.00246    0.00490
 27 Pd   -0.01517   -0.00350    0.02385
 28 Au   -0.01072    0.00416    0.01541
 29 Pd   -0.00953    0.00406    0.02271
 30 Pd   -0.01903    0.00791    0.01535
 31 Pd   -0.01635    0.01110   -0.00237
 32 Au    0.01621    0.00719   -0.01117
 33 Pd   -0.00525    0.00398   -0.00516
 34 Pd   -0.00524   -0.01188    0.01842
 35 Pd   -0.00399    0.01449   -0.01503
 36 Pd   -0.00109    0.00246    0.01150
 37 Pd    0.00218   -0.00524   -0.02275
 38 Pd   -0.00640   -0.00744    0.02731
 39 Pd   -0.00688   -0.00127    0.01954

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.413    16.413   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.043    82.043   1.3% ||
Hamiltonian:                                12.621     0.048   0.0% |
 Atomic:                                     3.446     2.425   0.0% |
  XC Correction:                             1.021     1.021   0.0% |
 Calculate atomic Hamiltonians:              6.124     6.124   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 2.953     2.953   0.0% |
LCAO initialization:                        77.863     0.407   0.0% |
 LCAO eigensolver:                           6.840     0.002   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.301     0.301   0.0% |
  Potential matrix:                          6.388     6.388   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              68.932    68.932   1.1% |
 Set positions (LCAO WFS):                   1.683     0.346   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.902     0.902   0.0% |
  ST tci:                                    0.337     0.337   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.560     0.560   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6164.629   136.979   2.1% ||
 Davidson:                                5359.690  1151.914  18.0% |------|
  Apply H:                                 439.773   431.216   6.8% |--|
   HMM T:                                    8.557     8.557   0.1% |
  Subspace diag:                           890.149     0.030   0.0% |
   calc_h_matrix:                          612.513   168.617   2.6% ||
    Apply H:                               443.896   434.690   6.8% |--|
     HMM T:                                  9.206     9.206   0.1% |
   diagonalize:                             16.067    16.067   0.3% |
   rotate_psi:                             261.539   261.539   4.1% |-|
  calc. matrices:                         1960.965  1079.163  16.9% |------|
   Apply H:                                881.802   864.026  13.5% |----|
    HMM T:                                  17.776    17.776   0.3% |
  diagonalize:                             385.711   385.711   6.0% |-|
  rotate_psi:                              531.179   531.179   8.3% |--|
 Density:                                  397.068     0.006   0.0% |
  Atomic density matrices:                   1.270     1.270   0.0% |
  Mix:                                     157.613   157.613   2.5% ||
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          238.074   238.070   3.7% ||
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              249.310     1.289   0.0% |
  Atomic:                                   44.751    23.646   0.4% |
   XC Correction:                           21.105    21.105   0.3% |
  Calculate atomic Hamiltonians:           135.109   135.109   2.1% ||
  Communicate:                               0.047     0.047   0.0% |
  Poisson:                                   1.105     1.105   0.0% |
  XC 3D grid:                               67.008    67.008   1.0% |
 Orthonormalize:                            21.582     0.003   0.0% |
  calc_s_matrix:                             3.710     3.710   0.1% |
  inverse-cholesky:                          0.383     0.383   0.0% |
  projections:                              11.657    11.657   0.2% |
  rotate_psi_s:                              5.829     5.829   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.014    33.014   0.5% |
-------------------------------------------------------------------
Total:                                              6387.174 100.0%

Memory usage: 1001.94 MiB
Date: Mon Mar 27 10:13:45 2023
