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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 10:48:54 2023
Arch:   x86_64
Pid:    98079
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: -9041063.528220

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: 183.72 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:51:10  -153.659264
iter:   2 10:51:56  -145.253080  -1.26  -1.20
iter:   3 10:52:39  -158.797289  -1.41  -1.26
iter:   4 10:53:28  -136.571843  -1.51  -1.21
iter:   5 10:54:13  -126.415589  -0.67  -1.32
iter:   6 10:54:58  -122.363901  -1.71  -1.66
iter:   7 10:55:45  -121.137793  -2.20  -1.77
iter:   8 10:56:30  -120.110269  -1.85  -1.83
iter:   9 10:57:17  -118.706273  -2.53  -1.95
iter:  10 10:58:02  -118.537271  -2.81  -2.05
iter:  11 10:58:48  -118.262224  -2.96  -2.10
iter:  12 10:59:34  -118.076199  -3.11  -2.18
iter:  13 11:00:17  -117.980218c -2.69  -2.27
iter:  14 11:01:01  -117.949312c -3.65  -2.49
iter:  15 11:01:47  -117.910460c -3.51  -2.58
iter:  16 11:02:35  -117.926690c -3.77  -2.79
iter:  17 11:03:21  -117.922930c -4.29  -2.76
iter:  18 11:04:05  -117.901893c -4.18  -2.77
iter:  19 11:04:51  -117.893149c -4.54  -2.97
iter:  20 11:05:39  -117.892730c -4.75  -3.13
iter:  21 11:06:24  -117.891758c -5.07  -3.23
iter:  22 11:07:09  -117.891121c -5.10  -3.39
iter:  23 11:07:56  -117.893194c -5.61  -3.61
iter:  24 11:08:43  -117.890801c -5.76  -3.50
iter:  25 11:09:28  -117.890703c -5.98  -3.76
iter:  26 11:10:14  -117.890575c -6.35  -3.95
iter:  27 11:11:01  -117.890490c -6.36  -4.00
iter:  28 11:11:45  -117.890567c -6.48  -4.09c
iter:  29 11:12:31  -117.890368c -6.72  -4.12c
iter:  30 11:13:18  -117.890539c -7.28  -4.06c
iter:  31 11:14:05  -117.890579c -7.20  -4.21c
iter:  32 11:14:48  -117.890614c -7.64c -4.25c

Converged after 32 iterations.

Dipole moment: (-2.525045, 0.100710, 0.019086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.928682
Potential:      +24.758576
External:        +0.000000
XC:             +58.187032
Entropy (-ST):   -2.215152
Local:           -2.799963
--------------------------
Free energy:   -118.998190
Extrapolated:  -117.890614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39674    1.45146
  0   304     -0.37198    1.34762
  0   305     -0.34640    1.23060
  0   306     -0.31284    1.06691

  1   303     -0.33295    1.16604
  1   304     -0.30712    1.03838
  1   305     -0.29474    0.97654
  1   306     -0.28627    0.93425


Fermi level: -0.29944

No gap

Forces in eV/Ang:
  0 Au    0.00185   -0.00280   -0.33184
  1 Pd   -0.00040    0.17702    0.16924
  2 Pd    0.00454    0.30452   -0.03063
  3 Pd    0.12497    0.00257    0.06953
  4 Au   -0.00114   -0.00717   -0.01093
  5 Pd   -0.00964   -0.13255   -0.11539
  6 Pd   -0.15221    0.13095    0.01768
  7 Pd    0.15847    0.13087    0.17560
  8 Au    0.11390    0.12382    0.33955
  9 Pd    0.08427   -0.18726    0.10051
 10 Pd   -0.01247    0.00845    0.22412
 11 Pd   -0.00413   -0.17725    0.17181
 12 Pd    0.00584   -0.30461   -0.06430
 13 Pd   -0.11757   -0.00518   -0.27551
 14 Pd   -0.11904    0.00394   -0.18932
 15 Pd   -0.13768    0.12842   -0.28582
 16 Pd   -0.00449   -0.13863   -0.09971
 17 Au   -0.34902   -0.18140    0.16615
 18 Pd   -0.16067   -0.06378    0.14747
 19 Pd   -0.03113    0.17103    0.24774
 20 Au   -0.00969    0.00626   -0.54377
 21 Au   -0.00106    0.00309   -0.30785
 22 Pd    0.00420    0.18613    0.14802
 23 Pd    0.00248    0.06165   -0.05288
 24 Pd   -0.13201    0.00171    0.07778
 25 Pd   -0.00149    0.12434   -0.14187
 26 Pd    0.00555    0.00091   -0.00447
 27 Pd    0.17068   -0.28001    0.15921
 28 Pd   -0.15244    0.27569   -0.06536
 29 Pd   -0.07076    0.21645   -0.04770
 30 Pd   -0.11177    0.07895   -0.22682
 31 Pd    0.00386    0.00135    0.23506
 32 Pd    0.00825   -0.18843    0.15806
 33 Pd    0.00332   -0.04690   -0.07815
 34 Pd    0.12006   -0.00664   -0.19402
 35 Au    0.16668   -0.17365   -0.37243
 36 Pd    0.14953    0.00137   -0.15728
 37 Au   -0.01744    0.36408    0.07831
 38 Pd    0.24956   -0.30852    0.17485
 39 Pd    0.17449   -0.19364    0.29097
 40 Au    0.05739   -0.10680    0.48037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988395   -0.000280    9.966816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993617    2.023150   10.016924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988663    2.035900   12.002384    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006154    0.000257   12.012401    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988096   -0.000717   14.009802    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992693    1.992192   13.999357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972989    2.018543   16.018111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009505    0.013087   16.033903    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.999599    0.012382   18.055746    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002084    1.986722   18.031842    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986962    4.011740   10.022412    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993244    5.998618   10.017181    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988794    5.985882   11.999018    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981900    4.010378   11.977896    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976306    4.011289   13.991963    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979890    6.029185   13.982313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987761    6.002480   16.006372    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.958755    3.992755   16.032958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972143    4.004517   18.036537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990544    6.033446   18.046565    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992688    4.011521   19.972861    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998999    0.000309    9.969215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983182    2.024060   10.014802    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999353    2.011613   12.000160    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969561    0.000171   12.013225    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998956    0.012434   13.996708    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983317    2.005539   14.010448    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016173    1.977446   16.032264    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967518    0.027569   16.009807    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992029    0.021645   18.017021    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971585    2.013343   17.999109    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999491    4.011031   10.023506    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983587    5.997500   10.015806    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999437    6.011652   11.997633    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994768    4.010231   11.986046    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015773    3.993530   13.973652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997715    6.016480   13.995167    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.997361    6.052751   16.024174    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007717    3.980044   16.033828    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016554    3.991531   18.050887    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.988500    6.005663   18.069827    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:15:48  -124.296417  -1.57
iter:   2 11:16:43  -161.691045  -1.21  -1.85
iter:   3 11:17:35  -122.263152  -1.83  -1.42
iter:   4 11:18:26  -118.556750  -2.24  -2.01
iter:   5 11:19:17  -118.250251  -2.98  -2.39
iter:   6 11:20:09  -118.104823  -3.00  -2.55
iter:   7 11:21:00  -118.104015c -3.68  -2.79
iter:   8 11:21:51  -118.105999c -3.99  -2.79
iter:   9 11:22:42  -118.077569c -4.02  -2.78
iter:  10 11:23:34  -118.072085c -4.61  -3.01
iter:  11 11:24:25  -118.068929c -4.81  -3.11
iter:  12 11:25:16  -118.067009c -4.72  -3.23
iter:  13 11:26:07  -118.067512c -5.04  -3.39
iter:  14 11:26:58  -118.067541c -5.32  -3.50
iter:  15 11:27:50  -118.071470c -5.15  -3.55
iter:  16 11:28:41  -118.066927c -5.64  -3.40
iter:  17 11:29:33  -118.066974c -5.92  -3.85
iter:  18 11:30:24  -118.066836c -5.94  -3.91
iter:  19 11:31:16  -118.066766c -6.15  -3.96
iter:  20 11:32:07  -118.066633c -6.51  -4.10c
iter:  21 11:32:59  -118.066603c -6.75  -4.27c
iter:  22 11:33:50  -118.066583c -6.97  -4.41c
iter:  23 11:34:42  -118.066608c -6.95  -4.55c
iter:  24 11:35:34  -118.066648c -7.45c -4.74c

Converged after 24 iterations.

Dipole moment: (-1.927012, -3.867236, 0.021088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.807364
Potential:      +26.048129
External:        +0.000000
XC:             +58.631348
Entropy (-ST):   -2.215945
Local:           -2.830788
--------------------------
Free energy:   -119.174620
Extrapolated:  -118.066648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39914    1.45166
  0   304     -0.37462    1.34892
  0   305     -0.35027    1.23780
  0   306     -0.31330    1.05752

  1   303     -0.33433    1.16134
  1   304     -0.30156    0.99889
  1   305     -0.29279    0.95505
  1   306     -0.27884    0.88580


Fermi level: -0.30178

No gap

Forces in eV/Ang:
  0 Au   -0.00287    0.00519   -0.06525
  1 Pd   -0.00288    0.02589    0.07429
  2 Pd   -0.00939   -0.06381   -0.01876
  3 Pd   -0.01746    0.01878   -0.12641
  4 Au   -0.00063    0.03625   -0.01249
  5 Pd   -0.00198    0.02583   -0.00238
  6 Pd    0.00112   -0.10122   -0.00064
  7 Pd   -0.10454    0.05928    0.03332
  8 Au   -0.04239    0.02822    0.11922
  9 Pd    0.03711   -0.11832    0.05847
 10 Pd   -0.01629   -0.00106   -0.02639
 11 Pd   -0.00386   -0.02593    0.07320
 12 Pd   -0.00845    0.06060   -0.07892
 13 Pd    0.01662   -0.01391    0.00446
 14 Pd    0.00116   -0.02134   -0.06768
 15 Pd    0.05207   -0.07901   -0.02528
 16 Pd   -0.06488    0.07009    0.05917
 17 Au    0.16981    0.01267   -0.01779
 18 Pd   -0.13504   -0.03314    0.14939
 19 Pd   -0.00245    0.11536    0.05452
 20 Au   -0.02657   -0.00319   -0.26197
 21 Au    0.00223    0.00869   -0.18076
 22 Pd    0.00556    0.03882    0.06835
 23 Pd    0.00875   -0.05977   -0.10793
 24 Pd    0.01882    0.01889   -0.08502
 25 Pd   -0.00229    0.01168   -0.09344
 26 Pd    0.03902   -0.00574   -0.08255
 27 Pd   -0.05247    0.10998   -0.04878
 28 Pd    0.10640   -0.05714    0.05148
 29 Pd    0.03648    0.08031    0.12049
 30 Pd   -0.02382   -0.02058   -0.00021
 31 Pd    0.01299   -0.00383    0.09040
 32 Pd    0.00632   -0.04051    0.07434
 33 Pd    0.01017    0.03755   -0.03495
 34 Pd    0.00839   -0.01501   -0.04040
 35 Au   -0.06431    0.06641    0.16086
 36 Pd   -0.02489   -0.03569    0.01481
 37 Au    0.02182   -0.19886   -0.02858
 38 Pd   -0.08759    0.07772    0.03536
 39 Pd    0.11991   -0.03776   -0.01196
 40 Au    0.02656    0.02917    0.18142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988128    0.000212    9.953741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993307    2.029188   10.027899    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987762    2.034907   11.999840    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006664    0.002277   12.000429    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988008    0.002956   14.008285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992304    1.992420   13.996944    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970253    2.010368   16.018375    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001497    0.021768   16.040694    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.997283    0.017668   18.074634    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007561    1.970784   18.039868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985017    4.011787   10.023842    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992761    5.992572   10.028091    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988016    5.986536   11.989523    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981441    4.008820   11.973199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974196    4.009121   13.981306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982776    6.023295   13.974299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980863    6.007241   16.010717    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.970046    3.990684   16.034205    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954948    3.999841   18.054992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989703    6.048768   18.056936    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989716    4.011303   19.935153    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999213    0.001280    9.944459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983845    2.031627   10.024755    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000319    2.006492   11.987833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969063    0.002187   12.005754    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998687    0.015993   13.984234    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987519    2.004952   14.001694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013862    1.983747   16.030125    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975835    0.026737   16.013988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994534    0.034137   18.028781    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.966988    2.012661   17.994834    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000928    4.010653   10.037407    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984406    5.989713   10.026577    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000568    6.014716   11.992497    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997900    4.008530   11.978165    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012144    3.997249   13.983564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997905    6.012758   13.993773    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999326    6.038693   16.022640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.003197    3.982422   16.040820    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032419    3.983935   18.055086    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.992366    6.006724   18.097887    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:36:51  -119.848499  -2.30
iter:   2 11:37:42  -135.831890  -1.70  -2.09
iter:   3 11:38:34  -119.438089  -2.25  -1.64
iter:   4 11:39:25  -118.195904  -2.79  -2.25
iter:   5 11:40:16  -118.135126  -3.56  -2.77
iter:   6 11:41:07  -118.137821c -3.78  -2.94
iter:   7 11:41:59  -118.116182c -4.56  -2.98
iter:   8 11:42:50  -118.114077c -4.61  -3.18
iter:   9 11:43:41  -118.112200c -4.88  -3.26
iter:  10 11:44:32  -118.110705c -5.43  -3.41
iter:  11 11:45:24  -118.110660c -5.43  -3.55
iter:  12 11:46:17  -118.109883c -5.53  -3.68
iter:  13 11:47:10  -118.110449c -6.06  -3.70
iter:  14 11:48:04  -118.109842c -6.19  -3.82
iter:  15 11:48:57  -118.109786c -6.07  -3.97
iter:  16 11:49:50  -118.109840c -6.40  -4.09c
iter:  17 11:50:43  -118.109559c -6.47  -4.09c
iter:  18 11:51:36  -118.109556c -6.88  -4.30c
iter:  19 11:52:29  -118.109374c -6.84  -4.40c
iter:  20 11:53:23  -118.109496c -7.51c -4.48c

Converged after 20 iterations.

Dipole moment: (-1.643119, -5.615107, 0.019928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.377393
Potential:      +27.273276
External:        +0.000000
XC:             +58.929928
Entropy (-ST):   -2.211283
Local:           -2.829664
--------------------------
Free energy:   -119.215137
Extrapolated:  -118.109496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40290    1.45007
  0   304     -0.38121    1.35952
  0   305     -0.35289    1.23052
  0   306     -0.31825    1.06147

  1   303     -0.33545    1.14650
  1   304     -0.30341    0.98733
  1   305     -0.29299    0.93533
  1   306     -0.27779    0.86017


Fermi level: -0.30594

No gap

Forces in eV/Ang:
  0 Au   -0.00792    0.00993   -0.04174
  1 Pd   -0.01338    0.00102   -0.00424
  2 Pd    0.00914   -0.09110   -0.02103
  3 Pd   -0.03102    0.00064   -0.08247
  4 Au    0.02593   -0.04220   -0.04997
  5 Pd    0.00608    0.02548   -0.01593
  6 Pd    0.03424    0.02468    0.02639
  7 Pd   -0.00176   -0.04539   -0.01529
  8 Au   -0.06142    0.01062    0.09912
  9 Pd    0.00393   -0.04304    0.00235
 10 Pd    0.00221   -0.01079   -0.07694
 11 Pd    0.00586    0.00299    0.00245
 12 Pd   -0.00496    0.09963   -0.00302
 13 Pd    0.03198   -0.01630    0.07671
 14 Pd    0.02837    0.00277    0.04048
 15 Pd   -0.00085   -0.00695    0.02408
 16 Pd    0.00261   -0.00318    0.07071
 17 Au   -0.04225    0.02878    0.09305
 18 Pd   -0.07348   -0.03720   -0.01323
 19 Pd    0.01735    0.08547   -0.05669
 20 Au   -0.00421   -0.00926   -0.09411
 21 Au    0.00951   -0.00908   -0.12722
 22 Pd    0.01286   -0.00629   -0.01342
 23 Pd    0.00383   -0.01752   -0.00138
 24 Pd    0.02895   -0.00989   -0.08379
 25 Pd   -0.00269   -0.02736    0.02734
 26 Pd   -0.02064    0.01931   -0.03357
 27 Pd   -0.01649    0.00821   -0.06627
 28 Pd   -0.01572   -0.09489    0.04193
 29 Pd    0.06089   -0.01570    0.02272
 30 Pd    0.00041   -0.04140    0.03239
 31 Pd    0.00416    0.00414    0.00829
 32 Pd   -0.00565    0.00868    0.00176
 33 Pd    0.01654    0.04008    0.00089
 34 Pd   -0.04648   -0.00239    0.08044
 35 Au    0.00073   -0.01114   -0.01057
 36 Pd   -0.01339    0.00059   -0.00254
 37 Au    0.01820    0.02925    0.07344
 38 Pd    0.00276    0.06752   -0.00516
 39 Pd    0.07359    0.00767   -0.02308
 40 Au   -0.02443    0.06259    0.09384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987014    0.001671    9.941079    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991465    2.032833   10.032895    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988579    2.024544   11.995915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003609    0.003218   11.985261    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991281   -0.000942   14.001201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992865    1.995034   13.993253    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972636    2.010832   16.021958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998804    0.020327   16.042562    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.989095    0.021929   18.097108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010826    1.957565   18.044089    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984415    4.010474   10.015854    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993286    5.989434   10.033928    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987089    5.997848   11.984804    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984682    4.006055   11.979504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976276    4.008591   13.980964    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983108    6.020658   13.972430    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978285    6.008054   16.021019    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.967422    3.992485   16.047551    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937459    3.992771   18.061848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991396    6.067065   18.055411    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987880    4.010063   19.904303    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000513    0.000543    9.916113    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985790    2.035028   10.028031    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001227    2.002452   11.982202    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971820    0.001777   11.992347    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998223    0.014678   13.981717    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986670    2.007181   13.993713    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011739    1.985872   16.021646    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976456    0.015794   16.020734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002973    0.038567   18.036342    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964492    2.007523   17.995922    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002083    4.011032   10.045597    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984072    5.986512   10.032192    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003175    6.020861   11.990025    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993938    4.007474   11.984068    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.011649    3.996413   13.984283    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997107    6.011283   13.991988    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.002377    6.038579   16.031825    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.003050    3.990329   16.044063    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049443    3.980656   18.055516    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.991181    6.014575   18.124311    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:54:43  -118.514344  -2.52
iter:   2 11:55:37  -119.152783  -2.71  -2.41
iter:   3 11:56:29  -118.939272  -2.90  -2.23
iter:   4 11:57:22  -118.150448  -3.60  -2.28
iter:   5 11:58:15  -118.143449  -4.18  -3.08
iter:   6 11:59:09  -118.137701c -4.55  -3.12
iter:   7 12:00:03  -118.135307c -4.65  -3.31
iter:   8 12:00:56  -118.135185c -5.26  -3.46
iter:   9 12:01:49  -118.135958c -5.30  -3.55
iter:  10 12:02:42  -118.135468c -5.55  -3.42
iter:  11 12:03:36  -118.134799c -5.70  -3.69
iter:  12 12:04:30  -118.134661c -6.01  -3.90
iter:  13 12:05:24  -118.134608c -6.40  -4.03c
iter:  14 12:06:18  -118.134404c -6.30  -4.12c
iter:  15 12:07:11  -118.134556c -6.48  -4.29c
iter:  16 12:08:05  -118.134163c -6.88  -4.24c
iter:  17 12:08:57  -118.134248c -7.14  -4.31c
iter:  18 12:09:50  -118.134266c -7.16  -4.57c
iter:  19 12:10:42  -118.134273c -7.70c -4.69c

Converged after 19 iterations.

Dipole moment: (-1.385482, -5.247152, 0.016451) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.895890
Potential:      +29.379888
External:        +0.000000
XC:             +59.308409
Entropy (-ST):   -2.205262
Local:           -2.824049
--------------------------
Free energy:   -119.236904
Extrapolated:  -118.134273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40662    1.44606
  0   304     -0.38844    1.37036
  0   305     -0.35767    1.23077
  0   306     -0.32566    1.07480

  1   303     -0.33723    1.13205
  1   304     -0.30683    0.98080
  1   305     -0.29447    0.91916
  1   306     -0.27910    0.84347


Fermi level: -0.31067

No gap

Forces in eV/Ang:
  0 Au   -0.00401    0.00075   -0.05578
  1 Pd    0.00178    0.00033   -0.04182
  2 Pd   -0.00087   -0.00711   -0.00697
  3 Pd    0.02918   -0.00756   -0.02380
  4 Au   -0.01042   -0.01165    0.02868
  5 Pd   -0.00730   -0.00677    0.00904
  6 Pd   -0.00817   -0.02303   -0.00223
  7 Pd   -0.00672   -0.02824   -0.02142
  8 Au   -0.03332    0.01103    0.04588
  9 Pd    0.00316   -0.02488   -0.03227
 10 Pd    0.00418    0.00085   -0.00532
 11 Pd    0.00787   -0.00213   -0.02369
 12 Pd    0.00247   -0.00695    0.00647
 13 Pd   -0.02425    0.01115    0.04123
 14 Pd    0.01957    0.01343    0.03578
 15 Pd    0.00592    0.00750    0.04283
 16 Pd    0.00116    0.01254    0.05009
 17 Au   -0.02917    0.02758    0.07216
 18 Pd   -0.04450   -0.00923   -0.03780
 19 Pd    0.00209    0.04191   -0.03531
 20 Au    0.00787    0.00762   -0.00472
 21 Au    0.00348   -0.00166   -0.05282
 22 Pd    0.00173   -0.00555   -0.04060
 23 Pd   -0.00219   -0.04813    0.01184
 24 Pd   -0.01542   -0.00189   -0.03163
 25 Pd   -0.00011   -0.02780    0.02641
 26 Pd    0.01275   -0.03649    0.03358
 27 Pd    0.01196   -0.02546   -0.02378
 28 Pd    0.01686   -0.01184   -0.01574
 29 Pd    0.03512   -0.01084    0.00215
 30 Pd   -0.00072   -0.03726    0.00998
 31 Pd   -0.00170    0.00591   -0.02025
 32 Pd   -0.00357    0.00406   -0.03395
 33 Pd   -0.00663    0.04378    0.01274
 34 Pd    0.02826    0.00812    0.04586
 35 Au   -0.01388    0.01819    0.00973
 36 Pd    0.00073    0.02347    0.00598
 37 Au    0.00138    0.02786    0.03153
 38 Pd    0.01835    0.02053   -0.02310
 39 Pd    0.02179    0.01179   -0.02494
 40 Au   -0.01627    0.03617    0.05692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986031    0.002340    9.926361    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991065    2.035296   10.030655    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988561    2.020224   11.993159    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006982    0.002810   11.974822    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.990837   -0.003217   14.002720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991924    1.994850   13.992819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971625    2.006314   16.022864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995647    0.017494   16.041471    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981341    0.025945   18.114655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013396    1.946683   18.042374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984456    4.010184   10.012936    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994491    5.986876   10.034544    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987005    6.000404   11.982430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982090    4.006465   11.986380    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979274    4.009951   13.983893    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984474    6.019911   13.976273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976362    6.010863   16.032236    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.964162    3.996496   16.062564    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922177    3.988259   18.062121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992067    6.081908   18.051938    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987865    4.010716   19.886358    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.001471    0.000243    9.894632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986792    2.036855   10.025205    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001385    1.993379   11.979796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970315    0.001738   11.982180    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998006    0.011016   13.982310    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.988982    2.002579   13.994338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012479    1.983836   16.015230    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980451    0.010615   16.021378    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011133    0.040887   18.041193    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.962658    2.000464   17.996749    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002479    4.011932   10.048060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983607    5.984497   10.031232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003280    6.029635   11.990054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997356    4.007980   11.990967    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.008979    3.999278   13.987404    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997105    6.013490   13.991886    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.003907    6.040276   16.039103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005009    3.996018   16.043216    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061096    3.979750   18.053079    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.989213    6.022405   18.146491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:12:01  -118.356254  -2.77
iter:   2 12:12:54  -120.581093  -2.68  -2.53
iter:   3 12:13:46  -118.242148  -3.00  -2.07
iter:   4 12:14:38  -118.156472  -3.90  -2.76
iter:   5 12:15:24  -118.151650c -4.52  -3.22
iter:   6 12:16:15  -118.148167c -4.53  -3.23
iter:   7 12:17:07  -118.146380c -4.94  -3.49
iter:   8 12:18:01  -118.146217c -5.65  -3.54
iter:   9 12:18:54  -118.147218c -5.61  -3.69
iter:  10 12:19:47  -118.146190c -5.84  -3.75
iter:  11 12:20:34  -118.146545c -5.94  -3.77
iter:  12 12:21:25  -118.146341c -6.43  -4.02c
iter:  13 12:22:15  -118.146231c -6.55  -4.14c
iter:  14 12:23:07  -118.145930c -6.46  -4.25c
iter:  15 12:23:58  -118.145960c -7.01  -4.53c
iter:  16 12:24:48  -118.146056c -7.42c -4.65c

Converged after 16 iterations.

Dipole moment: (-1.125328, -4.883073, 0.016645) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.014119
Potential:      +31.131723
External:        +0.000000
XC:             +59.665372
Entropy (-ST):   -2.199800
Local:           -2.829133
--------------------------
Free energy:   -119.245956
Extrapolated:  -118.146056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.41004    1.44485
  0   304     -0.39267    1.37259
  0   305     -0.36229    1.23506
  0   306     -0.33196    1.08765

  1   303     -0.33992    1.12696
  1   304     -0.31091    0.98260
  1   305     -0.29740    0.91529
  1   306     -0.28206    0.83974


Fermi level: -0.31439

No gap

Forces in eV/Ang:
  0 Au    0.00450   -0.00744   -0.02743
  1 Pd    0.00487    0.00679   -0.04117
  2 Pd    0.00169   -0.00240   -0.00338
  3 Pd   -0.00607   -0.00872    0.01026
  4 Au    0.00843   -0.01754   -0.01637
  5 Pd   -0.00147   -0.00454    0.01980
  6 Pd    0.00006   -0.00272    0.00569
  7 Pd    0.00341   -0.00611   -0.00387
  8 Au   -0.00295    0.00709    0.00790
  9 Pd   -0.00071    0.00495   -0.03566
 10 Pd    0.00535    0.00327    0.00850
 11 Pd    0.00321   -0.00487   -0.03488
 12 Pd    0.00928    0.00047    0.00640
 13 Pd   -0.00069    0.00371   -0.00074
 14 Pd    0.01167    0.00878    0.04197
 15 Pd   -0.01027    0.01845    0.03271
 16 Pd   -0.01025    0.01043    0.03148
 17 Au   -0.01581   -0.00834    0.02401
 18 Pd   -0.00785    0.00065   -0.02380
 19 Pd   -0.00683    0.00771    0.00428
 20 Au    0.00549    0.01402   -0.00627
 21 Au    0.00065   -0.00105   -0.01519
 22 Pd   -0.00421    0.00606   -0.03748
 23 Pd    0.00386    0.01163    0.02031
 24 Pd    0.00491   -0.00240   -0.00667
 25 Pd    0.00087   -0.01336    0.02370
 26 Pd   -0.01001   -0.00558    0.01893
 27 Pd    0.01060   -0.01939   -0.00083
 28 Pd   -0.00328    0.00101   -0.00205
 29 Pd    0.01162   -0.00939   -0.01565
 30 Pd   -0.00586   -0.01147   -0.00857
 31 Pd   -0.00155    0.00202    0.00150
 32 Pd   -0.00224   -0.00239   -0.03820
 33 Pd   -0.00345   -0.00815   -0.00089
 34 Pd   -0.00296   -0.00483    0.01630
 35 Au    0.00154   -0.00770   -0.01072
 36 Pd    0.00225    0.01379    0.00371
 37 Au    0.01868    0.02246    0.01147
 38 Pd    0.00865   -0.00558   -0.01954
 39 Pd   -0.00722    0.00771   -0.02056
 40 Au   -0.01364    0.00953    0.01132

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.604    15.603   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.622    80.622   1.4% ||
Hamiltonian:                                11.023     0.070   0.0% |
 Atomic:                                     2.233     1.397   0.0% |
  XC Correction:                             0.836     0.836   0.0% |
 Calculate atomic Hamiltonians:              5.912     5.912   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 2.769     2.769   0.0% |
LCAO initialization:                        75.148     0.394   0.0% |
 LCAO eigensolver:                           5.856     0.001   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.318     0.318   0.0% |
  Potential matrix:                          5.433     5.433   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              67.554    67.554   1.2% |
 Set positions (LCAO WFS):                   1.343     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.781     0.781   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.706     0.706   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                5556.237   366.685   6.4% |--|
 Davidson:                                4482.764   889.683  15.4% |-----|
  Apply H:                                 457.566   446.236   7.7% |--|
   HMM T:                                   11.330    11.330   0.2% |
  Subspace diag:                           772.395     0.034   0.0% |
   calc_h_matrix:                          570.688   119.977   2.1% ||
    Apply H:                               450.711   439.523   7.6% |--|
     HMM T:                                 11.188    11.188   0.2% |
   diagonalize:                             11.897    11.897   0.2% |
   rotate_psi:                             189.776   189.776   3.3% ||
  calc. matrices:                         1634.968   731.704  12.7% |----|
   Apply H:                                903.264   880.670  15.3% |-----|
    HMM T:                                  22.594    22.594   0.4% |
  diagonalize:                             390.848   390.848   6.8% |--|
  rotate_psi:                              337.303   337.303   5.8% |-|
 Density:                                  437.417     0.007   0.0% |
  Atomic density matrices:                   1.427     1.427   0.0% |
  Mix:                                     178.905   178.905   3.1% ||
  Multipole moments:                         0.087     0.087   0.0% |
  Pseudo density:                          256.990   256.982   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              253.391     1.690   0.0% |
  Atomic:                                   44.264    27.108   0.5% |
   XC Correction:                           17.156    17.156   0.3% |
  Calculate atomic Hamiltonians:           143.364   143.364   2.5% ||
  Communicate:                               0.035     0.035   0.0% |
  Poisson:                                   0.984     0.984   0.0% |
  XC 3D grid:                               63.054    63.054   1.1% |
 Orthonormalize:                            15.981     0.003   0.0% |
  calc_s_matrix:                             2.472     2.472   0.0% |
  inverse-cholesky:                          0.279     0.279   0.0% |
  projections:                               8.855     8.855   0.2% |
  rotate_psi_s:                              4.372     4.372   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.905    30.905   0.5% |
-------------------------------------------------------------------
Total:                                              5770.289 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:25:04 2023
