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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    6483
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.55 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        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 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 Au     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 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:49  -152.345802
iter:   2 11:18:34  -143.501906  -1.27  -1.21
iter:   3 11:19:19  -141.222725  -1.63  -1.27
iter:   4 11:20:06  -188.694740  -0.86  -1.28
iter:   5 11:20:51  -142.880353  -0.80  -1.18
iter:   6 11:21:36  -128.052242  -1.31  -1.55
iter:   7 11:22:32  -121.248794  -1.59  -1.78
iter:   8 11:23:18  -120.845650  -2.43  -1.81
iter:   9 11:24:03  -119.323740  -2.20  -1.86
iter:  10 11:24:49  -118.001294  -2.38  -1.94
iter:  11 11:25:34  -117.826432  -2.81  -2.08
iter:  12 11:26:19  -117.769054c -2.69  -2.14
iter:  13 11:27:04  -117.748104c -3.20  -2.21
iter:  14 11:27:50  -117.608627c -3.29  -2.23
iter:  15 11:28:35  -118.007625  -2.91  -2.30
iter:  16 11:29:21  -117.519338  -3.30  -2.24
iter:  17 11:30:06  -117.485341  -3.80  -2.47
iter:  18 11:30:54  -117.478639c -3.75  -2.56
iter:  19 11:31:40  -117.474164c -3.77  -2.68
iter:  20 11:32:25  -117.452302c -3.94  -2.69
iter:  21 11:33:11  -117.457559c -4.57  -2.91
iter:  22 11:33:56  -117.449518c -4.25  -2.94
iter:  23 11:34:42  -117.446963c -4.65  -3.14
iter:  24 11:35:28  -117.444870c -5.08  -3.35
iter:  25 11:36:13  -117.443963c -5.28  -3.58
iter:  26 11:36:59  -117.443874c -5.75  -3.82
iter:  27 11:37:45  -117.444187c -6.42  -3.97
iter:  28 11:38:31  -117.444096c -6.39  -4.01c
iter:  29 11:39:16  -117.444205c -6.70  -4.13c
iter:  30 11:40:02  -117.444229c -6.90  -4.29c
iter:  31 11:41:01  -117.444255c -7.31  -4.43c
iter:  32 11:41:48  -117.444300c -7.35  -4.54c
iter:  33 11:42:36  -117.444285c -7.52c -4.35c

Converged after 33 iterations.

Dipole moment: (-4.423149, 0.179565, 0.231977) |e|*Ang

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

Kinetic:       -187.913381
Potential:      +14.944335
External:        +0.000000
XC:             +59.731377
Entropy (-ST):   -2.268653
Local:           -3.072290
--------------------------
Free energy:   -118.578611
Extrapolated:  -117.444285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26784    1.34867
  0   307     -0.25610    1.29610
  0   308     -0.21156    1.08234
  0   309     -0.19430    0.99623

  1   306     -0.22673    1.15706
  1   307     -0.21196    1.08431
  1   308     -0.19528    1.00109
  1   309     -0.17453    0.89771


Fermi level: -0.19506

No gap

Forces in eV/Ang:
  0 Pd    0.01544   -0.04748    0.02308
  1 Au   -0.01000   -0.18391   -0.47315
  2 Pd   -0.14123   -0.12189    0.18763
  3 Pd    0.11486   -0.03968    0.02434
  4 Pd   -0.11911    0.27283   -0.12226
  5 Pd   -0.00669   -0.14533   -0.09623
  6 Pd   -0.27249   -0.03088    0.06935
  7 Au    0.16793    0.33234    0.02204
  8 Pd   -0.21252    0.25046    0.06807
  9 Pd   -0.00556    0.04810    0.34385
 10 Pd   -0.11763    0.03151   -0.09832
 11 Pd    0.13684    0.13418   -0.00151
 12 Au   -0.17299    0.17383   -0.14394
 13 Au    0.16837    0.04696    0.00546
 14 Pd   -0.23063   -0.25620    0.00855
 15 Pd    0.23973    0.11460   -0.18368
 16 Au   -0.57146    0.02182   -0.04547
 17 Au    0.16272   -0.36846   -0.14278
 18 Pd   -0.20564   -0.25050    0.33964
 19 Au    0.17712    0.08135    1.11511
 20 Pd    0.00452   -0.04634   -1.01683
 21 Pd   -0.01950   -0.19599    0.14646
 22 Au    0.01186    0.01448   -0.32794
 23 Pd    0.14376   -0.11893    0.20443
 24 Pd   -0.11367   -0.04757    0.06354
 25 Pd    0.12712    0.00047   -0.12130
 26 Pd    0.00684    0.00985    0.06728
 27 Pd    0.26657   -0.03029    0.03444
 28 Pd   -0.11371    0.10902    0.02546
 29 Pd    0.21482    0.11701   -0.06325
 30 Pd    0.00722    0.01618   -0.23390
 31 Pd    0.11999    0.17571    0.02089
 32 Pd   -0.13728   -0.00882    0.11251
 33 Pd    0.12496    0.12873   -0.06178
 34 Pd   -0.11937    0.04584    0.07810
 35 Pd    0.24350    0.00041    0.01046
 36 Pd   -0.25828   -0.00961   -0.00843
 37 Pd    0.42292    0.03143   -0.04744
 38 Pd   -0.11581   -0.10799    0.16544
 39 Pd    0.21403   -0.12233    0.20422
 40 Pd   -0.13587   -0.02613   -0.09688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989753   -0.004748   10.002308    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992657    1.987057    9.952685    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974086    1.993258   12.024210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005143   -0.003968   12.007882    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976298    0.027283   13.998669    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992988    1.990914   14.001272    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960960    2.002360   16.023277    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010450    0.033234   16.018546    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966958    0.025046   18.028596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993101    2.010257   18.056175    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976446    4.014046    9.990168    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007340    6.029760    9.999849    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970910    6.033726   11.991054    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010493    4.015590   12.005994    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965146    3.985275   14.011750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017630    6.027802   13.992526    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.931063    6.018524   16.011796    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009928    3.974049   16.002064    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967645    3.985845   18.055753    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.011369    6.024478   18.133301    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994108    4.006261   19.925554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997154   -0.019599   10.014646    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983948    2.006895    9.967206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013480    1.993555   12.025890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971395   -0.004757   12.011802    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011815    0.000047   13.998765    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983446    2.006433   14.017622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.025761    2.002418   16.019787    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971391    0.010902   16.018888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020586    0.011701   18.015465    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983483    2.007065   17.998399    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011103    4.028466   10.002089    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969034    6.015460   10.011251    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011600    6.029215   11.999269    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970825    4.015479   12.013258    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023454    4.010935   14.011941    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956934    6.015381   14.010052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.041396    6.019485   16.011598    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971181    4.000095   16.032886    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020507    3.998662   18.042211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969175    6.013729   18.012102    ( 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 11:43:46  -121.833835  -1.41
iter:   2 11:44:35  -130.371057  -1.72  -1.93
iter:   3 11:45:24  -120.282747  -1.97  -1.71
iter:   4 11:46:16  -118.189029  -2.77  -2.00
iter:   5 11:47:02  -118.370845  -2.83  -2.40
iter:   6 11:47:49  -117.835844  -3.27  -2.25
iter:   7 11:48:35  -117.787436  -3.57  -2.62
iter:   8 11:49:21  -117.777564c -3.41  -2.71
iter:   9 11:50:07  -117.752132c -4.06  -2.79
iter:  10 11:50:52  -117.748040c -4.64  -2.98
iter:  11 11:51:34  -117.744539c -4.67  -3.03
iter:  12 11:52:18  -117.744398c -4.34  -3.16
iter:  13 11:53:01  -117.744322c -5.10  -3.34
iter:  14 11:53:45  -117.743392c -5.11  -3.35
iter:  15 11:54:29  -117.742452c -4.97  -3.52
iter:  16 11:55:12  -117.742238c -5.38  -3.62
iter:  17 11:55:56  -117.741698c -5.74  -3.60
iter:  18 11:56:40  -117.741459c -5.80  -3.76
iter:  19 11:57:23  -117.741380c -6.55  -3.93
iter:  20 11:58:07  -117.741391c -6.22  -3.97
iter:  21 11:58:51  -117.741289c -6.22  -4.05c
iter:  22 11:59:35  -117.741376c -6.70  -4.22c
iter:  23 12:00:18  -117.741366c -6.99  -4.26c
iter:  24 12:01:03  -117.741422c -6.70  -4.20c
iter:  25 12:01:46  -117.741441c -7.25  -4.62c
iter:  26 12:02:30  -117.741419c -7.40  -4.60c
iter:  27 12:03:14  -117.741385c -7.47c -4.71c

Converged after 27 iterations.

Dipole moment: (-3.708802, -3.239117, 0.219244) |e|*Ang

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

Kinetic:       -195.568268
Potential:      +21.363999
External:        +0.000000
XC:             +60.700814
Entropy (-ST):   -2.273928
Local:           -3.100966
--------------------------
Free energy:   -118.878349
Extrapolated:  -117.741385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28356    1.36565
  0   307     -0.26648    1.28947
  0   308     -0.22350    1.08287
  0   309     -0.20698    1.00050

  1   306     -0.24245    1.17600
  1   307     -0.22805    1.10546
  1   308     -0.20564    0.99378
  1   309     -0.18191    0.87576


Fermi level: -0.20688

No gap

Forces in eV/Ang:
  0 Pd   -0.01540    0.02146   -0.00036
  1 Au    0.01317   -0.03673   -0.16060
  2 Pd   -0.02165    0.01427   -0.10984
  3 Pd    0.01839    0.05225   -0.03361
  4 Pd   -0.02379   -0.00501    0.03157
  5 Pd    0.03413   -0.03680   -0.09507
  6 Pd   -0.04256   -0.00092    0.04820
  7 Au   -0.04995   -0.17352    0.19348
  8 Pd   -0.04878    0.07656   -0.00967
  9 Pd    0.00560   -0.10514    0.09872
 10 Pd   -0.02599   -0.01655    0.03403
 11 Pd    0.05842    0.05177    0.00698
 12 Au    0.00245   -0.04268    0.05705
 13 Au   -0.02043   -0.07165   -0.08809
 14 Pd   -0.03206    0.00959   -0.01460
 15 Pd   -0.03001    0.02797    0.11310
 16 Au    0.25272   -0.01683    0.08787
 17 Au   -0.03923    0.17413    0.12517
 18 Pd   -0.14205   -0.05124    0.02110
 19 Au    0.00642    0.32313    0.08545
 20 Pd    0.01420   -0.18455   -0.34121
 21 Pd    0.01968   -0.04709    0.04705
 22 Au   -0.01711   -0.01029   -0.15956
 23 Pd    0.03537   -0.00940   -0.06206
 24 Pd   -0.03169    0.07330   -0.04421
 25 Pd    0.04503    0.02467    0.00200
 26 Pd   -0.03875   -0.00116    0.02059
 27 Pd    0.08062    0.00026   -0.00867
 28 Pd   -0.03503    0.06174   -0.04866
 29 Pd    0.09493    0.06063    0.00073
 30 Pd   -0.01159    0.00260    0.00704
 31 Pd    0.05028    0.02991    0.02245
 32 Pd   -0.08433   -0.00129   -0.01103
 33 Pd    0.03550    0.01217   -0.00311
 34 Pd   -0.01183   -0.04714   -0.02652
 35 Pd    0.06566   -0.03133    0.00112
 36 Pd   -0.03344    0.00592   -0.07467
 37 Pd   -0.11422   -0.00593    0.11610
 38 Pd   -0.03936   -0.06172    0.09250
 39 Pd    0.17152   -0.05247    0.03047
 40 Pd   -0.08833   -0.01224    0.06703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988301   -0.003155   10.002651    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993952    1.979929    9.927015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969340    1.992819   12.015137    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009089    0.001171   12.004556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971682    0.031255   14.000143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996663    1.984419   13.989127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.951716    2.001745   16.029776    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007695    0.019497   16.040378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958019    0.037696   18.028653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993630    1.999390   18.072834    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971610    4.012733    9.992313    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.016093    6.037730   10.000599    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.968311    6.031875   11.994995    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.011020    4.008419   11.996311    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957762    3.982088   14.010273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018278    6.032808   14.002026    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.949620    6.017019   16.020791    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008275    3.987254   16.013583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948472    3.976002   18.063731    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.015020    6.061680   18.161287    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995759    3.985016   19.870821    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999013   -0.028076   10.022297    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982246    2.005994    9.944061    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019791    1.990538   12.022396    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.965992    0.002587   12.007950    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018921    0.002793   13.996974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979259    2.006468   14.021023    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.039129    2.001944   16.019396    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.965618    0.019561   16.013912    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.034683    0.020370   18.014496    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982318    2.007622   17.995299    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.018672    4.034700   10.004927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957399    6.015171   10.011895    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.017612    6.032702   11.997899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967532    4.011009   12.011611    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.034779    4.007466   14.012239    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.948938    6.015878   14.001627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.035742    6.019349   16.023692    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.964892    3.991456   16.045894    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043090    3.990810   18.048981    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.957119    6.011937   18.017931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:04:19  -119.197446  -2.14
iter:   2 12:05:04  -130.368276  -1.86  -2.15
iter:   3 12:05:48  -118.729683  -2.26  -1.73
iter:   4 12:06:32  -117.869826  -2.86  -2.27
iter:   5 12:07:16  -117.851590  -3.56  -2.78
iter:   6 12:08:00  -117.837055c -4.09  -2.79
iter:   7 12:08:44  -117.809821c -4.36  -2.92
iter:   8 12:09:28  -117.806781c -4.42  -3.17
iter:   9 12:10:11  -117.804887c -4.79  -3.30
iter:  10 12:10:55  -117.804860c -5.30  -3.46
iter:  11 12:11:39  -117.805386c -5.40  -3.52
iter:  12 12:12:23  -117.804758c -5.27  -3.49
iter:  13 12:13:06  -117.804824c -5.80  -3.77
iter:  14 12:13:50  -117.804929c -5.95  -3.83
iter:  15 12:14:34  -117.804404c -6.00  -3.83
iter:  16 12:15:18  -117.804263c -6.27  -4.05c
iter:  17 12:16:02  -117.804155c -6.59  -4.22c
iter:  18 12:16:45  -117.804205c -6.75  -4.31c
iter:  19 12:17:29  -117.804101c -7.09  -4.30c
iter:  20 12:18:14  -117.804104c -7.44c -4.49c

Converged after 20 iterations.

Dipole moment: (-3.528539, -4.546793, 0.208050) |e|*Ang

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

Kinetic:       -197.557281
Potential:      +22.922079
External:        +0.000000
XC:             +61.062411
Entropy (-ST):   -2.268927
Local:           -3.096850
--------------------------
Free energy:   -118.938568
Extrapolated:  -117.804104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29233    1.37170
  0   307     -0.27319    1.28644
  0   308     -0.23227    1.08982
  0   309     -0.21201    0.98878

  1   306     -0.25157    1.18446
  1   307     -0.23691    1.11279
  1   308     -0.21071    0.98227
  1   309     -0.18673    0.86324


Fermi level: -0.21426

No gap

Forces in eV/Ang:
  0 Pd   -0.02208   -0.00958    0.01144
  1 Au    0.03075   -0.00299   -0.08632
  2 Pd   -0.00720    0.01169   -0.09238
  3 Pd   -0.02514    0.01749   -0.01470
  4 Pd    0.00290   -0.02346    0.03276
  5 Pd    0.01121    0.00675    0.07402
  6 Pd    0.09642    0.02151   -0.01813
  7 Au    0.00315    0.03116    0.03373
  8 Pd   -0.08644    0.03643    0.01517
  9 Pd    0.02320   -0.13765   -0.08555
 10 Pd   -0.00939   -0.00063    0.02930
 11 Pd    0.00741    0.01462    0.03172
 12 Au    0.03433   -0.01504    0.02302
 13 Au   -0.00454   -0.02205   -0.03339
 14 Pd    0.01788    0.01527    0.02257
 15 Pd   -0.00151   -0.01714    0.00388
 16 Au    0.00435   -0.03110    0.07802
 17 Au    0.00245    0.00830    0.13070
 18 Pd   -0.08361    0.01396   -0.03990
 19 Au    0.00600    0.16868    0.05438
 20 Pd    0.02197   -0.10435   -0.10437
 21 Pd    0.01856    0.01085   -0.01314
 22 Au   -0.02525   -0.01009   -0.10977
 23 Pd   -0.00383    0.02897   -0.10784
 24 Pd    0.04455    0.05042   -0.04716
 25 Pd   -0.04371   -0.00339    0.04788
 26 Pd    0.01823    0.00933   -0.02869
 27 Pd   -0.14039    0.01123   -0.01202
 28 Pd    0.04619   -0.09857   -0.02847
 29 Pd    0.08785    0.07075    0.03657
 30 Pd   -0.01010   -0.03407    0.09253
 31 Pd    0.00888   -0.01394    0.00272
 32 Pd   -0.00398    0.00533   -0.01498
 33 Pd   -0.05181   -0.03690    0.06000
 34 Pd    0.01673   -0.05234   -0.04272
 35 Pd   -0.06028   -0.00040    0.01422
 36 Pd    0.04676    0.00029    0.06181
 37 Pd   -0.05458   -0.01965    0.06428
 38 Pd    0.04390    0.08977   -0.01223
 39 Pd    0.05011   -0.01753   -0.01154
 40 Pd   -0.00308    0.02694    0.01244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984876   -0.004007   10.004431    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.998479    1.975431    9.902005    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965552    1.993457   12.000243    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008140    0.005426   12.001352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969403    0.031455   14.004358    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999661    1.981691   13.993098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.958838    2.004124   16.030572    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007909    0.019655   16.054237    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.941639    0.049320   18.031061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996865    1.976986   18.070713    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.967634    4.012273    9.996499    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.021591    6.043823   10.005069    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970701    6.030122   11.998859    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.011626    4.002743   11.987836    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955620    3.981245   14.012652    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019748    6.033359   14.005520    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.954784    6.012424   16.034593    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008837    3.991834   16.034805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928141    3.972183   18.063871    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018392    6.100132   18.186821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999370    3.962006   19.827900    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002127   -0.031406   10.024686    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.978278    2.004370    9.917895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022813    1.992362   12.007951    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968871    0.012053   12.000493    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016955    0.003521   14.001786    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979905    2.007764   14.019100    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.027965    2.003039   16.017854    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968554    0.010959   16.008205    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.053461    0.034023   18.018512    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.980538    2.003484   18.004753    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023761    4.036550   10.006615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.951120    6.015695   10.010858    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014106    6.030096   12.004824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967630    4.002507   12.005761    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.033115    4.005936   14.014292    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.950163    6.016073   14.006093    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028629    6.016896   16.037002    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967296    3.998917   16.050796    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060530    3.984453   18.051539    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950787    6.014555   18.021486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:19:22  -118.641024  -2.30
iter:   2 12:20:08  -125.634604  -2.09  -2.25
iter:   3 12:21:04  -118.382458  -2.46  -1.84
iter:   4 12:21:48  -117.877581  -3.12  -2.39
iter:   5 12:22:34  -117.876097  -3.74  -2.90
iter:   6 12:23:18  -117.849255c -4.42  -2.84
iter:   7 12:24:03  -117.842845c -4.65  -3.16
iter:   8 12:24:48  -117.841146c -4.64  -3.31
iter:   9 12:25:32  -117.840373c -5.12  -3.46
iter:  10 12:26:17  -117.840304c -5.40  -3.61
iter:  11 12:27:04  -117.840878c -5.43  -3.74
iter:  12 12:27:48  -117.840280c -6.04  -3.62
iter:  13 12:28:31  -117.840071c -6.04  -3.87
iter:  14 12:29:16  -117.840104c -6.50  -4.03c
iter:  15 12:30:02  -117.839845c -6.10  -3.92
iter:  16 12:30:49  -117.839832c -6.65  -4.26c
iter:  17 12:31:35  -117.839851c -6.99  -4.36c
iter:  18 12:32:19  -117.839817c -7.21  -4.47c
iter:  19 12:32:57  -117.839857c -7.18  -4.45c
iter:  20 12:33:35  -117.839852c -7.62c -4.73c

Converged after 20 iterations.

Dipole moment: (-3.399250, -5.766365, 0.198139) |e|*Ang

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

Kinetic:       -199.532109
Potential:      +24.495661
External:        +0.000000
XC:             +61.411640
Entropy (-ST):   -2.261153
Local:           -3.084468
--------------------------
Free energy:   -118.970429
Extrapolated:  -117.839852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30150    1.37618
  0   307     -0.28150    1.28729
  0   308     -0.24287    1.10209
  0   309     -0.21937    0.98493

  1   306     -0.26023    1.18701
  1   307     -0.24642    1.11961
  1   308     -0.21602    0.96821
  1   309     -0.19217    0.85006


Fermi level: -0.22238

No gap

Forces in eV/Ang:
  0 Pd   -0.00685   -0.01753   -0.01008
  1 Au    0.01264    0.00820   -0.02989
  2 Pd    0.03756    0.00730   -0.02479
  3 Pd   -0.02514    0.03221    0.01141
  4 Pd    0.03532   -0.01496    0.00615
  5 Pd   -0.02427    0.04020    0.03358
  6 Pd    0.02463    0.01577   -0.02996
  7 Au   -0.01260   -0.01134   -0.06204
  8 Pd   -0.06705   -0.00203    0.03164
  9 Pd    0.00586   -0.09488   -0.08833
 10 Pd    0.00490    0.00561   -0.00618
 11 Pd   -0.01676   -0.00905    0.01730
 12 Au    0.00157   -0.00362    0.01440
 13 Au   -0.01955   -0.03692    0.01672
 14 Pd    0.06259    0.00621    0.01206
 15 Pd   -0.02336   -0.02851    0.01469
 16 Au    0.01552    0.00405    0.04016
 17 Au   -0.00943    0.01278    0.09473
 18 Pd    0.00193    0.02466   -0.01838
 19 Au    0.00150    0.02833    0.05003
 20 Pd    0.00708   -0.00721    0.00527
 21 Pd    0.01003    0.01374   -0.03078
 22 Au   -0.00968   -0.00537   -0.08275
 23 Pd   -0.03181    0.00861   -0.04161
 24 Pd    0.01909   -0.01458    0.00421
 25 Pd   -0.02465   -0.00136    0.00780
 26 Pd    0.00352    0.00461    0.00104
 27 Pd   -0.01058    0.01516   -0.01281
 28 Pd    0.01844   -0.01923   -0.01152
 29 Pd    0.06140    0.03560    0.04264
 30 Pd   -0.00690   -0.01659    0.02774
 31 Pd   -0.01457   -0.01158   -0.02860
 32 Pd    0.02911    0.00443    0.01221
 33 Pd   -0.00472   -0.01321    0.05693
 34 Pd    0.01614    0.00070   -0.00701
 35 Pd   -0.05979    0.00077    0.01724
 36 Pd    0.02734   -0.00889    0.02884
 37 Pd   -0.03192   -0.00287    0.02214
 38 Pd    0.00457    0.00841   -0.06086
 39 Pd   -0.01465    0.00545   -0.02062
 40 Pd    0.01870    0.04191    0.03779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982821   -0.006489   10.003555    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.001609    1.974054    9.886678    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968916    1.994424   11.991714    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005145    0.011819   12.001626    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972887    0.030382   14.006388    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997606    1.985409   13.996752    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.962294    2.006811   16.027704    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005955    0.016294   16.052625    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.926325    0.054362   18.036214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998595    1.956230   18.060878    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.966379    4.012770    9.996929    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022227    6.045565   10.008762    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970901    6.029080   12.002329    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009328    3.995005   11.986457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962385    3.981072   14.014726    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017243    6.030446   14.009784    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.960578    6.011600   16.045162    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007590    3.996480   16.055225    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919857    3.972771   18.063031    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.020273    6.120061   18.206272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001561    3.951616   19.807564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004609   -0.031938   10.022391    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.975644    2.003073    9.895436    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.020316    1.993406   11.998096    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971277    0.013557   11.998631    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014293    0.003959   14.003675    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.979896    2.008761   14.019386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.026105    2.005335   16.015640    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970823    0.007588   16.004354    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.069430    0.044062   18.025294    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978934    2.000205   18.010282    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024387    4.036619   10.003515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.951553    6.016394   10.012549    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013669    6.028295   12.014294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969243    3.999763   12.003109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.026421    4.005094   14.017299    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.952707    6.014943   14.009915    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021933    6.015882   16.045413    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967396    4.000482   16.045809    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066848    3.982172   18.050643    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949678    6.020788   18.028525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:35:54  -118.032477  -2.70
iter:   2 12:36:51  -120.590351  -2.68  -2.58
iter:   3 12:37:41  -117.923777  -3.03  -2.03
iter:   4 12:38:30  -117.858742  -3.84  -2.82
iter:   5 12:39:16  -117.857738c -4.67  -3.21
iter:   6 12:40:02  -117.855064c -4.88  -3.26
iter:   7 12:40:47  -117.853968c -5.01  -3.43
iter:   8 12:41:33  -117.853984c -5.24  -3.61
iter:   9 12:42:18  -117.853851c -5.80  -3.65
iter:  10 12:43:02  -117.853598c -5.93  -3.77
iter:  11 12:43:47  -117.853627c -6.02  -3.85
iter:  12 12:44:34  -117.853492c -6.08  -3.93
iter:  13 12:45:18  -117.853366c -6.46  -4.10c
iter:  14 12:46:02  -117.853314c -6.54  -4.22c
iter:  15 12:46:46  -117.853278c -6.96  -4.30c
iter:  16 12:47:31  -117.853300c -6.83  -4.17c
iter:  17 12:48:11  -117.853277c -7.52c -4.41c

Converged after 17 iterations.

Dipole moment: (-3.297617, -6.325127, 0.193775) |e|*Ang

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

Kinetic:       -201.168158
Potential:      +25.803473
External:        +0.000000
XC:             +61.713883
Entropy (-ST):   -2.256801
Local:           -3.074075
--------------------------
Free energy:   -118.981678
Extrapolated:  -117.853277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30829    1.38072
  0   307     -0.28735    1.28780
  0   308     -0.25094    1.11364
  0   309     -0.22542    0.98651

  1   306     -0.26641    1.18916
  1   307     -0.25303    1.12395
  1   308     -0.22030    0.96096
  1   309     -0.19517    0.83675


Fermi level: -0.22811

No gap

Forces in eV/Ang:
  0 Pd    0.00164   -0.01107   -0.01451
  1 Au   -0.00261    0.00575   -0.00973
  2 Pd   -0.00942   -0.00715    0.00597
  3 Pd   -0.00017   -0.00362    0.00596
  4 Pd    0.01003   -0.00173   -0.01313
  5 Pd   -0.00552    0.02728    0.02967
  6 Pd   -0.01915   -0.00707   -0.00046
  7 Au    0.01176   -0.01632   -0.03578
  8 Pd   -0.01370   -0.01733    0.01368
  9 Pd   -0.00470   -0.01910   -0.02587
 10 Pd    0.00780    0.00682   -0.02128
 11 Pd   -0.01222   -0.01789    0.02453
 12 Au    0.00899   -0.00130    0.00381
 13 Au    0.00149    0.01055    0.00030
 14 Pd    0.02903    0.00994    0.00963
 15 Pd   -0.01239   -0.02599   -0.01173
 16 Au   -0.02634    0.01414    0.01741
 17 Au   -0.00082   -0.00491    0.04245
 18 Pd    0.01645    0.00544   -0.00021
 19 Au    0.00619    0.01325    0.02558
 20 Pd   -0.00206   -0.00491    0.04436
 21 Pd   -0.00086   -0.00703   -0.01268
 22 Au    0.00613   -0.00231   -0.02232
 23 Pd    0.00449   -0.00436    0.00744
 24 Pd   -0.00113   -0.00016    0.01765
 25 Pd   -0.00940    0.00360   -0.01013
 26 Pd    0.00763    0.00009   -0.02502
 27 Pd    0.01311   -0.01184   -0.00213
 28 Pd    0.00013    0.00472   -0.00338
 29 Pd   -0.00554   -0.00607    0.00556
 30 Pd    0.01026    0.03153   -0.01381
 31 Pd   -0.01868    0.00764   -0.01575
 32 Pd    0.01963   -0.00154    0.01589
 33 Pd   -0.01026   -0.00296   -0.00106
 34 Pd    0.00003   -0.00525    0.01201
 35 Pd   -0.03147    0.00348    0.00629
 36 Pd    0.01287   -0.01263    0.02155
 37 Pd    0.01666    0.01930    0.00328
 38 Pd    0.00469    0.00748   -0.02179
 39 Pd   -0.01509    0.00759   -0.01359
 40 Pd    0.01756    0.01138    0.00980

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.032    15.031   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     67.577    67.577   1.2% |
Hamiltonian:                                10.010     0.062   0.0% |
 Atomic:                                     1.453     0.622   0.0% |
  XC Correction:                             0.832     0.832   0.0% |
 Calculate atomic Hamiltonians:              5.550     5.550   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 2.897     2.897   0.1% |
LCAO initialization:                        83.346     0.374   0.0% |
 LCAO eigensolver:                           5.861     0.001   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.351     0.351   0.0% |
  Potential matrix:                          5.390     5.390   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              75.863    75.863   1.4% ||
 Set positions (LCAO WFS):                   1.249     0.290   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.658     0.658   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.515     0.515   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5324.132   255.039   4.6% |-|
 Davidson:                                4400.988   829.482  14.9% |-----|
  Apply H:                                 428.578   418.316   7.5% |--|
   HMM T:                                   10.262    10.262   0.2% |
  Subspace diag:                           743.287     0.032   0.0% |
   calc_h_matrix:                          547.877   115.510   2.1% ||
    Apply H:                               432.367   421.632   7.6% |--|
     HMM T:                                 10.735    10.735   0.2% |
   diagonalize:                             14.222    14.222   0.3% |
   rotate_psi:                             181.157   181.157   3.2% ||
  calc. matrices:                         1554.967   704.263  12.6% |----|
   Apply H:                                850.704   830.470  14.9% |-----|
    HMM T:                                  20.233    20.233   0.4% |
  diagonalize:                             479.797   479.797   8.6% |--|
  rotate_psi:                              364.877   364.877   6.5% |--|
 Density:                                  407.288     0.006   0.0% |
  Atomic density matrices:                   1.405     1.405   0.0% |
  Mix:                                     154.603   154.603   2.8% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          251.171   251.164   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              231.287     1.343   0.0% |
  Atomic:                                   42.315    23.672   0.4% |
   XC Correction:                           18.643    18.643   0.3% |
  Calculate atomic Hamiltonians:           122.654   122.654   2.2% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   0.875     0.875   0.0% |
  XC 3D grid:                               64.067    64.067   1.1% |
 Orthonormalize:                            29.531     0.002   0.0% |
  calc_s_matrix:                             2.397     2.397   0.0% |
  inverse-cholesky:                         14.394    14.394   0.3% |
  projections:                               8.487     8.487   0.2% |
  rotate_psi_s:                              4.250     4.250   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      80.885    80.885   1.4% ||
-------------------------------------------------------------------
Total:                                              5581.533 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:48:23 2023
