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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 08:50:33 2023
Arch:   x86_64
Pid:    34304
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: -8145073.452994

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: 183.03 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   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 Pd     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 Pd     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 Au     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 Pd     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 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 08:53:03  -149.788043
iter:   2 08:53:55  -139.621278  -1.29  -1.20
iter:   3 08:54:51  -132.533886  -1.49  -1.27
iter:   4 08:55:45  -126.519718  -0.64  -1.33
iter:   5 08:56:39  -131.886839  -1.34  -1.63
iter:   6 08:57:32  -118.512647  -1.94  -1.62
iter:   7 08:58:26  -116.490719  -2.05  -1.86
iter:   8 08:59:20  -115.973748  -2.29  -1.92
iter:   9 09:00:14  -116.180385  -2.54  -2.03
iter:  10 09:01:08  -115.763471  -2.89  -2.06
iter:  11 09:02:04  -115.473014  -2.72  -2.16
iter:  12 09:02:58  -115.465601c -3.08  -2.30
iter:  13 09:03:52  -115.435859c -3.51  -2.35
iter:  14 09:04:46  -115.414054c -3.47  -2.44
iter:  15 09:05:41  -115.486166c -3.53  -2.55
iter:  16 09:06:40  -115.391035c -3.87  -2.46
iter:  17 09:07:37  -115.370843c -3.63  -2.71
iter:  18 09:08:36  -115.371496c -4.37  -2.86
iter:  19 09:09:33  -115.366352c -4.33  -2.95
iter:  20 09:10:24  -115.362067c -4.39  -3.14
iter:  21 09:11:15  -115.361952c -5.20  -3.44
iter:  22 09:12:04  -115.361638c -5.75  -3.51
iter:  23 09:12:54  -115.361681c -5.28  -3.61
iter:  24 09:13:44  -115.361650c -6.31  -3.88
iter:  25 09:14:33  -115.361743c -6.36  -3.92
iter:  26 09:15:23  -115.361714c -6.33  -4.03c
iter:  27 09:16:12  -115.361808c -6.91  -4.25c
iter:  28 09:17:02  -115.361850c -7.01  -4.25c
iter:  29 09:17:52  -115.361784c -6.95  -4.13c
iter:  30 09:18:41  -115.361758c -7.10  -4.50c
iter:  31 09:19:32  -115.361730c -7.63c -4.59c

Converged after 31 iterations.

Dipole moment: (-4.652770, 0.138878, -0.012476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -184.172211
Potential:      +11.278423
External:        +0.000000
XC:             +61.825466
Entropy (-ST):   -2.276991
Local:           -3.154913
--------------------------
Free energy:   -116.500225
Extrapolated:  -115.361730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53151    1.50307
  0   301     -0.50193    1.38465
  0   302     -0.45734    1.18056
  0   303     -0.42724    1.03202

  1   300     -0.48343    1.30316
  1   301     -0.44141    1.10253
  1   302     -0.43769    1.08407
  1   303     -0.36508    0.72826


Fermi level: -0.42083

No gap

Forces in eV/Ang:
  0 Au    0.17682   -0.01029   -0.47054
  1 Pd    0.08682    0.07185    0.19280
  2 Pd    0.12465    0.29435    0.05525
  3 Pd    0.03824    0.11091   -0.21953
  4 Pd    0.13407    0.26548    0.13734
  5 Pd   -0.13059    0.12606    0.02850
  6 Pd    0.00004    0.00233    0.04643
  7 Pd   -0.25703    0.12312    0.20336
  8 Pd    0.08757    0.09060   -0.19201
  9 Pd   -0.08354    0.07109   -0.20278
 10 Pd   -0.01588    0.00609    0.26843
 11 Pd    0.08907   -0.06885    0.14224
 12 Pd    0.12792   -0.30186   -0.21161
 13 Pd    0.00807   -0.10996   -0.18387
 14 Pd   -0.00285   -0.26123    0.03138
 15 Au   -0.18022   -0.16430   -0.00328
 16 Pd    0.14778   -0.00916    0.19885
 17 Pd    0.00752   -0.11853    0.16897
 18 Pd    0.07560   -0.08554   -0.20666
 19 Pd   -0.09025   -0.08064   -0.15794
 20 Pd   -0.13037   -0.00256    0.09233
 21 Pd   -0.07795    0.19845    0.06568
 22 Pd   -0.12560    0.26267   -0.19513
 23 Au   -0.04708    0.16593   -0.30071
 24 Au   -0.17450    0.35027    0.14672
 25 Pd    0.12016    0.26069    0.12014
 26 Pd   -0.00803    0.27679    0.06571
 27 Pd    0.26717    0.27085    0.11339
 28 Au   -0.12499    0.11647    0.35947
 29 Pd    0.09698    0.08525   -0.20652
 30 Pd    0.01105    0.00208    0.23794
 31 Pd   -0.07805   -0.20210    0.01823
 32 Pd   -0.13493   -0.25320   -0.46954
 33 Pd   -0.00510   -0.11401   -0.19719
 34 Pd    0.00785   -0.28823   -0.06070
 35 Au    0.17829   -0.34759    0.15721
 36 Pd   -0.14837   -0.27063    0.22086
 37 Pd    0.00129   -0.25833    0.06647
 38 Pd   -0.08279   -0.08626   -0.18937
 39 Au    0.12243   -0.11860    0.34938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005891   -0.001029    9.952946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002339    2.012633   10.019280    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000674    2.034882   12.010972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997481    0.011091   11.983495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001617    0.026548   14.024629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980598    2.018054   14.013745    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988213    2.005680   16.020985    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.967954    0.012312   16.036679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996966    0.009060   18.002589    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985303    2.012557   18.001512    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986621    4.011504   10.026843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002564    6.009458   10.014224    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001002    5.986157   11.984286    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994464    3.999900   11.987060    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987925    3.984772   14.014034    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975636    5.999913   14.010567    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002987    6.015427   16.036228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994409    3.999042   16.033240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995769    4.002341   18.001125    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984632    6.008279   18.005996    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986068   -0.000256   10.009233    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974967    2.025293   10.006568    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986545    2.031715   11.985934    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.978054    0.016593   11.975377    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981655    0.035027   14.025567    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994778    2.031517   14.022910    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998302    2.033126   16.022914    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.009479    0.027085   16.027682    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.986605    0.011647   18.057738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992460    2.013972   18.001139    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000209    4.011103   10.023794    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974956    5.996133   10.001823    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985611    5.991023   11.958493    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982252    3.999494   11.985728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999889    3.982073   14.004825    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.000591    5.981584   14.026616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984268    5.989280   16.038429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982891    3.985062   16.022990    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.990825    4.002269   18.002854    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.995005    6.004483   18.056728    ( 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 09:20:46  -120.225611  -1.40
iter:   2 09:21:36  -116.643432  -1.92  -1.92
iter:   3 09:22:26  -115.991914  -2.45  -2.17
iter:   4 09:23:16  -115.699215  -2.94  -2.38
iter:   5 09:24:05  -116.278580  -2.99  -2.57
iter:   6 09:24:55  -115.587635  -3.38  -2.22
iter:   7 09:25:45  -115.551988  -3.50  -2.73
iter:   8 09:26:34  -115.548772c -3.94  -2.92
iter:   9 09:27:23  -115.545500c -4.64  -3.01
iter:  10 09:28:13  -115.542758c -4.56  -3.08
iter:  11 09:29:03  -115.544466c -4.59  -3.23
iter:  12 09:29:52  -115.555270c -4.96  -3.31
iter:  13 09:30:42  -115.543664c -5.19  -3.06
iter:  14 09:31:33  -115.542809c -5.16  -3.48
iter:  15 09:32:24  -115.542579c -5.14  -3.70
iter:  16 09:33:14  -115.542353c -5.75  -3.80
iter:  17 09:34:05  -115.542309c -6.32  -3.85
iter:  18 09:34:57  -115.542526c -6.16  -3.90
iter:  19 09:35:48  -115.542253c -6.37  -3.76
iter:  20 09:36:40  -115.542030c -6.30  -3.91
iter:  21 09:37:31  -115.542048c -6.73  -4.18c
iter:  22 09:38:22  -115.542140c -6.82  -4.26c
iter:  23 09:39:13  -115.542176c -7.05  -4.41c
iter:  24 09:40:06  -115.542232c -6.99  -4.50c
iter:  25 09:40:57  -115.542353c -6.97  -4.47c
iter:  26 09:41:47  -115.542167c -7.05  -4.04c
iter:  27 09:42:38  -115.542158c -7.57c -4.80c

Converged after 27 iterations.

Dipole moment: (-4.882227, -6.620024, -0.012506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -188.004085
Potential:      +14.696324
External:        +0.000000
XC:             +62.071267
Entropy (-ST):   -2.300531
Local:           -3.155399
--------------------------
Free energy:   -116.692423
Extrapolated:  -115.542158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52343    1.45987
  0   301     -0.49230    1.32883
  0   302     -0.45439    1.15080
  0   303     -0.42902    1.02513

  1   300     -0.48424    1.29242
  1   301     -0.44783    1.11859
  1   302     -0.43675    1.06366
  1   303     -0.37703    0.76936


Fermi level: -0.42400

No gap

Forces in eV/Ang:
  0 Au    0.04769    0.01506   -0.23226
  1 Pd    0.01449    0.04990   -0.00131
  2 Pd    0.00636   -0.03963   -0.05252
  3 Pd   -0.03868   -0.00115   -0.00511
  4 Pd   -0.02770    0.02349   -0.10924
  5 Pd   -0.03459    0.06363    0.02317
  6 Pd    0.03925    0.06279    0.01102
  7 Pd    0.04135    0.02206    0.04955
  8 Pd    0.02673    0.06129   -0.00597
  9 Pd   -0.05183    0.04791   -0.02654
 10 Pd    0.00025   -0.02693    0.03426
 11 Pd    0.01452   -0.04896   -0.02807
 12 Pd   -0.03337    0.04254   -0.04694
 13 Pd    0.01057   -0.01189    0.01067
 14 Pd    0.04373   -0.05955    0.06393
 15 Au    0.04667   -0.01048   -0.04181
 16 Pd   -0.02435   -0.04543    0.05806
 17 Pd   -0.03406   -0.03940   -0.01795
 18 Pd    0.03715   -0.06776   -0.05560
 19 Pd   -0.03971   -0.04469   -0.01836
 20 Pd   -0.07505    0.02628   -0.01150
 21 Pd    0.00635    0.09408   -0.04126
 22 Pd   -0.01130    0.02473    0.00544
 23 Au    0.06012   -0.04093    0.06152
 24 Au    0.05155   -0.06808    0.03865
 25 Pd    0.00963   -0.00654   -0.06285
 26 Pd   -0.03229   -0.00759    0.06576
 27 Pd   -0.05656   -0.04452    0.04414
 28 Au   -0.01516    0.03454    0.12136
 29 Pd    0.04856    0.03969   -0.03351
 30 Pd   -0.00284   -0.03101   -0.04575
 31 Pd    0.00632   -0.07728   -0.02663
 32 Pd    0.01902    0.01766    0.09559
 33 Pd   -0.00820   -0.01016    0.00654
 34 Pd   -0.03814   -0.02270   -0.07097
 35 Au   -0.05488    0.09718   -0.02285
 36 Pd    0.03104    0.04516    0.03805
 37 Pd    0.03198    0.01443    0.08984
 38 Pd   -0.02949   -0.05266   -0.00087
 39 Au    0.02304   -0.02610    0.14312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.012465    0.000460    9.924403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004630    2.018505   10.020856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002448    2.033340   12.005954    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993764    0.011956   11.981008    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999903    0.031370   14.014390    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975810    2.025848   14.016428    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992330    2.012287   16.022554    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.970009    0.015719   16.043683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000548    0.016294   18.000257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979124    2.018214   17.996927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986507    4.008734   10.032821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004878    6.003711   10.012543    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998638    5.987937   11.977483    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995645    3.997676   11.986546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992487    3.976205   14.021018    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978930    5.997354   14.006153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001746    6.010580   16.044085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990903    3.993857   16.032858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000337    3.994473   17.993457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979664    6.002875   18.002667    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.977037    0.002478   10.008847    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974941    2.036924   10.002823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984244    2.036642   11.984771    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983941    0.013774   11.979158    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.985512    0.030997   14.030925    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996855    2.033147   14.017384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.994843    2.034789   16.030395    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.005920    0.024821   16.033319    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.983905    0.016304   18.073661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.998415    2.018893   17.995790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000010    4.007869   10.021109    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974926    5.986231    9.999192    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986408    5.990626   11.964349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981346    3.997416   11.984663    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.995959    3.977131   13.996842    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.996418    5.988690   14.025616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986206    5.991613   16.044382    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986257    3.984281   16.033005    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.986997    3.995979   18.001080    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.998510    6.000692   18.074844    ( 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 09:43:55  -115.993830  -2.64
iter:   2 09:44:46  -120.225548  -2.42  -2.40
iter:   3 09:45:36  -115.717673  -2.74  -1.91
iter:   4 09:46:27  -115.569752  -3.56  -2.64
iter:   5 09:47:18  -115.567458c -4.50  -3.15
iter:   6 09:48:08  -115.563556c -4.50  -3.21
iter:   7 09:49:00  -115.562651c -4.83  -3.41
iter:   8 09:49:51  -115.562502c -5.37  -3.56
iter:   9 09:50:42  -115.562470c -5.80  -3.61
iter:  10 09:51:33  -115.562151c -5.77  -3.63
iter:  11 09:52:24  -115.562190c -5.75  -3.80
iter:  12 09:53:15  -115.562273c -6.20  -3.92
iter:  13 09:54:05  -115.562100c -6.26  -4.03c
iter:  14 09:54:57  -115.561999c -6.35  -4.17c
iter:  15 09:55:48  -115.562099c -6.74  -4.24c
iter:  16 09:56:39  -115.561892c -6.71  -4.05c
iter:  17 09:57:30  -115.561895c -7.37  -4.40c
iter:  18 09:58:22  -115.561868c -7.22  -4.50c
iter:  19 09:59:12  -115.561882c -7.38  -4.71c
iter:  20 10:00:04  -115.561890c -7.84c -4.82c

Converged after 20 iterations.

Dipole moment: (-4.909940, -7.341495, -0.012786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -189.326475
Potential:      +15.751905
External:        +0.000000
XC:             +62.322053
Entropy (-ST):   -2.301441
Local:           -3.158652
--------------------------
Free energy:   -116.712610
Extrapolated:  -115.561890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52378    1.45367
  0   301     -0.49216    1.31958
  0   302     -0.45615    1.15002
  0   303     -0.43128    1.02677

  1   300     -0.48678    1.29524
  1   301     -0.45070    1.12327
  1   302     -0.43838    1.06221
  1   303     -0.38282    0.78778


Fermi level: -0.42592

No gap

Forces in eV/Ang:
  0 Au    0.00202    0.01052   -0.13068
  1 Pd    0.00005    0.02840   -0.02166
  2 Pd   -0.00805   -0.04886   -0.06423
  3 Pd   -0.02434   -0.00278   -0.00181
  4 Pd    0.01716   -0.01441    0.00161
  5 Pd    0.02621   -0.04074    0.00146
  6 Pd   -0.01878   -0.04156   -0.04073
  7 Pd    0.02296   -0.01947   -0.01718
  8 Pd   -0.00010    0.03333   -0.00467
  9 Pd   -0.02005    0.01799    0.02811
 10 Pd    0.01118   -0.01571    0.00586
 11 Pd    0.01322   -0.03483   -0.01107
 12 Pd   -0.01197    0.03200   -0.02020
 13 Pd   -0.01719    0.02162    0.00792
 14 Pd   -0.02821    0.05001    0.00109
 15 Au   -0.01736    0.02209    0.01760
 16 Pd   -0.03025    0.01782   -0.02145
 17 Pd    0.03220    0.03923   -0.04434
 18 Pd    0.01815   -0.02701    0.01750
 19 Pd   -0.00868   -0.02625   -0.00801
 20 Pd   -0.01511    0.01305    0.02936
 21 Pd    0.01003    0.00755   -0.01235
 22 Pd    0.01470   -0.06032    0.02032
 23 Au    0.02514    0.00736   -0.09461
 24 Au   -0.02051    0.02370    0.01262
 25 Pd   -0.01973   -0.00702   -0.00061
 26 Pd    0.00898   -0.03157    0.00149
 27 Pd   -0.01801   -0.02818    0.05135
 28 Au    0.00052    0.01075    0.08033
 29 Pd    0.02424    0.00002   -0.00267
 30 Pd   -0.00747    0.00070   -0.04068
 31 Pd   -0.00359   -0.01774   -0.00534
 32 Pd    0.01815    0.02747    0.02163
 33 Pd    0.01184    0.01825    0.04633
 34 Pd    0.01973    0.00670    0.01967
 35 Au    0.01897   -0.02585    0.02478
 36 Pd    0.02618    0.01225    0.05133
 37 Pd   -0.02541    0.05507   -0.01011
 38 Pd   -0.01951   -0.01202    0.01089
 39 Au    0.00285   -0.00271    0.09165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.015996    0.002398    9.894638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005832    2.024764   10.019278    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002498    2.027230   11.995912    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989188    0.012224   11.979231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001534    0.032277   14.010326    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976652    2.024539   14.017858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991840    2.010096   16.018319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.973226    0.015081   16.045089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002305    0.023805   17.998252    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973735    2.023091   17.997944    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987803    4.005577   10.036749    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007720    5.996721   10.010723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996374    5.992056   11.971536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994064    3.999131   11.986917    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991024    3.978037   14.024318    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977879    5.998607   14.006359    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997765    6.010609   16.045334    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993336    3.996153   16.027563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.004760    3.987472   17.991789    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976203    5.997071   17.999875    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.970896    0.005298   10.012489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.976006    2.043426    9.999771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984779    2.031925   11.986362    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.989561    0.013771   11.968542    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984335    0.032853   14.035162    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995590    2.033540   14.015102    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.994400    2.032200   16.034036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.002666    0.020895   16.042392    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.982514    0.019938   18.091382    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.004250    2.021255   17.992661    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999022    4.006524   10.015385    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974308    5.979232    9.997402    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.988725    5.993321   11.968653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982395    3.998512   11.989503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996665    3.975173   13.995601    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997274    5.987941   14.028553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.989994    5.993604   16.053814    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984617    3.990201   16.036339    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.982719    3.991526   18.001248    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.000669    5.998431   18.094915    ( 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 10:01:21  -115.714801  -2.93
iter:   2 10:02:12  -116.777659  -2.97  -2.63
iter:   3 10:03:04  -115.714056  -3.20  -2.17
iter:   4 10:03:55  -115.577591  -4.07  -2.63
iter:   5 10:04:46  -115.576996c -4.75  -3.35
iter:   6 10:05:39  -115.575012c -4.98  -3.39
iter:   7 10:06:31  -115.574823c -5.20  -3.62
iter:   8 10:07:21  -115.574573c -5.74  -3.73
iter:   9 10:08:12  -115.574651c -5.77  -3.83
iter:  10 10:09:05  -115.574880c -6.06  -4.02c
iter:  11 10:09:56  -115.574722c -6.35  -3.89
iter:  12 10:10:47  -115.574559c -6.67  -4.13c
iter:  13 10:11:38  -115.574460c -6.60  -4.39c
iter:  14 10:12:30  -115.574443c -7.10  -4.61c
iter:  15 10:13:21  -115.574438c -7.45c -4.69c

Converged after 15 iterations.

Dipole moment: (-4.859933, -7.981892, -0.013070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.454872
Potential:      +17.513717
External:        +0.000000
XC:             +62.674048
Entropy (-ST):   -2.299027
Local:           -3.157817
--------------------------
Free energy:   -116.723951
Extrapolated:  -115.574438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52895    1.46015
  0   301     -0.49514    1.31711
  0   302     -0.45938    1.14854
  0   303     -0.43386    1.02205

  1   300     -0.49100    1.29838
  1   301     -0.45458    1.12496
  1   302     -0.44272    1.06624
  1   303     -0.38894    0.80017


Fermi level: -0.42945

No gap

Forces in eV/Ang:
  0 Au    0.00285   -0.00955   -0.05945
  1 Pd    0.00599    0.00835   -0.02553
  2 Pd   -0.00381   -0.02006   -0.01003
  3 Pd   -0.02189   -0.01275   -0.02534
  4 Pd   -0.01736   -0.01768    0.02661
  5 Pd    0.00520   -0.02111   -0.01892
  6 Pd   -0.02111   -0.02739   -0.05184
  7 Pd    0.01413   -0.02322    0.00515
  8 Pd    0.00155    0.00029    0.00992
  9 Pd    0.00318   -0.00309    0.02665
 10 Pd    0.00241    0.00245   -0.01707
 11 Pd    0.00732   -0.00750   -0.00552
 12 Pd    0.00296    0.03237   -0.01400
 13 Pd   -0.00119    0.00877    0.03000
 14 Pd   -0.01334    0.01881   -0.03435
 15 Au   -0.00506    0.02153    0.01865
 16 Pd   -0.02046    0.03008    0.00121
 17 Pd    0.02256    0.02134   -0.03452
 18 Pd   -0.00116    0.00469    0.02374
 19 Pd   -0.00463   -0.00273    0.00757
 20 Pd    0.00110    0.00048    0.01394
 21 Pd   -0.00437   -0.00605   -0.01449
 22 Pd    0.01297   -0.02509    0.00472
 23 Au    0.00636   -0.00337   -0.05956
 24 Au    0.02033   -0.00706   -0.02350
 25 Pd   -0.00260   -0.03073    0.01516
 26 Pd    0.01898   -0.02223    0.00451
 27 Pd   -0.01468   -0.02288    0.02086
 28 Au   -0.00821    0.00345    0.04031
 29 Pd    0.00267   -0.00028    0.01594
 30 Pd    0.00300    0.00520   -0.00417
 31 Pd   -0.00745   -0.00006   -0.00851
 32 Pd    0.01058    0.01668    0.00375
 33 Pd   -0.00010    0.00490    0.01782
 34 Pd    0.01035    0.02207    0.03082
 35 Au    0.00270    0.02359   -0.00122
 36 Pd    0.01840    0.02113    0.03333
 37 Pd   -0.02353    0.02125   -0.00453
 38 Pd   -0.00528   -0.00246    0.02366
 39 Au    0.00884   -0.00221    0.04728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.019677    0.001935    9.865502    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007956    2.030144   10.014995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002447    2.021385   11.989119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982855    0.010525   11.973505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998950    0.031156   14.010656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976496    2.022639   14.015981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989203    2.006402   16.008511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977130    0.011957   16.048465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004239    0.028696   17.998362    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970519    2.025980   18.001414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988662    4.004057   10.037197    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010707    5.991234   10.008789    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995491    5.999233   11.964979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993567    4.000483   11.991759    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989415    3.979442   14.021709    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977330    6.001872   14.008397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992631    6.014362   16.048212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997128    3.999149   16.019824    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.007517    3.983446   17.992940    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972738    5.992914   17.999065    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.966267    0.007169   10.016191    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975619    2.048099    9.995273    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986442    2.027424   11.987297    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.994267    0.012622   11.955263    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.988108    0.031651   14.034398    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995307    2.029224   14.015417    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996484    2.028167   16.038176    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998276    0.015219   16.050912    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.979809    0.023215   18.109337    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.008564    2.023461   17.992549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999097    4.006037   10.011990    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972757    5.973794    9.994633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.991469    5.996819   11.972052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982545    3.999117   11.993895    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997652    3.976569   13.998135    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997128    5.993112   14.029360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994889    5.998259   16.064719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980942    3.995600   16.039513    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.979131    3.987703   18.004629    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.003980    5.996113   18.115493    ( 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 10:14:36  -115.708860  -2.89
iter:   2 10:15:28  -115.723640  -3.13  -2.61
iter:   3 10:16:21  -115.883224c -3.53  -2.68
iter:   4 10:17:13  -115.585589c -4.04  -2.44
iter:   5 10:18:07  -115.584159c -4.92  -3.33
iter:   6 10:18:59  -115.582736c -4.98  -3.42
iter:   7 10:19:51  -115.582237c -5.31  -3.61
iter:   8 10:20:43  -115.582119c -5.76  -3.73
iter:   9 10:21:36  -115.582323c -5.76  -3.87
iter:  10 10:22:28  -115.582284c -6.18  -3.95
iter:  11 10:23:20  -115.582174c -6.55  -4.01c
iter:  12 10:24:12  -115.582079c -6.57  -4.25c
iter:  13 10:25:04  -115.582014c -6.65  -4.43c
iter:  14 10:25:56  -115.581976c -7.16  -4.59c
iter:  15 10:26:48  -115.581975c -7.45c -4.66c

Converged after 15 iterations.

Dipole moment: (-4.776025, -7.769457, -0.012909) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -193.702109
Potential:      +19.352016
External:        +0.000000
XC:             +63.072350
Entropy (-ST):   -2.295053
Local:           -3.156706
--------------------------
Free energy:   -116.729502
Extrapolated:  -115.581975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53514    1.47104
  0   301     -0.49947    1.32127
  0   302     -0.46246    1.14692
  0   303     -0.43560    1.01371

  1   300     -0.49627    1.30684
  1   301     -0.45849    1.12745
  1   302     -0.44719    1.07152
  1   303     -0.39415    0.80884


Fermi level: -0.43286

No gap

Forces in eV/Ang:
  0 Au    0.00056   -0.00851   -0.00344
  1 Pd    0.00060   -0.00192   -0.00989
  2 Pd   -0.00275    0.00278    0.00299
  3 Pd   -0.00617   -0.00330   -0.01495
  4 Pd   -0.00762   -0.01561    0.01995
  5 Pd    0.01379   -0.03060   -0.01368
  6 Pd   -0.00001    0.00484    0.00543
  7 Pd    0.00951    0.00235    0.00186
  8 Pd   -0.00306   -0.00756    0.01280
  9 Pd    0.00409   -0.00750   -0.00947
 10 Pd    0.00144    0.01201   -0.01235
 11 Pd    0.00405    0.00077   -0.00286
 12 Pd    0.01194   -0.00009   -0.00314
 13 Pd    0.00815    0.00136    0.00613
 14 Pd   -0.01746    0.02049   -0.02625
 15 Au   -0.00366    0.02421    0.01028
 16 Pd   -0.00428    0.00086    0.00581
 17 Pd   -0.00612   -0.00710    0.00974
 18 Pd   -0.00587    0.01130   -0.00830
 19 Pd    0.00195    0.00393    0.01445
 20 Pd    0.00762   -0.00852   -0.01687
 21 Pd   -0.00351   -0.01217   -0.01274
 22 Pd   -0.00037    0.01153   -0.00105
 23 Au    0.00975    0.00863   -0.03177
 24 Au   -0.00823    0.00102   -0.02597
 25 Pd   -0.00395   -0.01281    0.00968
 26 Pd    0.00362   -0.01296   -0.00370
 27 Pd   -0.00810   -0.00115    0.02424
 28 Au   -0.00203   -0.00471    0.01050
 29 Pd   -0.00322   -0.00631    0.01471
 30 Pd    0.00217    0.00767    0.02818
 31 Pd   -0.00570    0.00585   -0.01744
 32 Pd   -0.01099   -0.01016   -0.01886
 33 Pd    0.00022   -0.00318   -0.00473
 34 Pd    0.01658    0.01427    0.02374
 35 Au    0.00997   -0.00102   -0.00988
 36 Pd    0.00458    0.01071    0.01813
 37 Pd    0.00025    0.00142   -0.00846
 38 Pd    0.00091    0.00928    0.01658
 39 Au    0.00208    0.00130    0.00939

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.341    13.341   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.414    77.414   1.3% ||
Hamiltonian:                                10.274     0.048   0.0% |
 Atomic:                                     2.063     1.159   0.0% |
  XC Correction:                             0.905     0.905   0.0% |
 Calculate atomic Hamiltonians:              5.307     5.307   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 2.812     2.812   0.0% |
LCAO initialization:                        82.799     0.408   0.0% |
 LCAO eigensolver:                           6.970     0.001   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.300     0.300   0.0% |
  Potential matrix:                          6.534     6.534   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              73.759    73.759   1.3% ||
 Set positions (LCAO WFS):                   1.662     0.339   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.904     0.904   0.0% |
  ST tci:                                    0.321     0.321   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.572     0.572   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5573.506   215.560   3.7% ||
 Davidson:                                4788.349  1070.733  18.5% |------|
  Apply H:                                 366.647   358.858   6.2% |-|
   HMM T:                                    7.789     7.789   0.1% |
  Subspace diag:                           798.920     0.028   0.0% |
   calc_h_matrix:                          537.353   160.563   2.8% ||
    Apply H:                               376.789   367.972   6.4% |--|
     HMM T:                                  8.818     8.818   0.2% |
   diagonalize:                             13.266    13.266   0.2% |
   rotate_psi:                             248.273   248.273   4.3% |-|
  calc. matrices:                         1743.936  1008.275  17.4% |------|
   Apply H:                                735.661   719.560  12.4% |----|
    HMM T:                                  16.101    16.101   0.3% |
  diagonalize:                             313.296   313.296   5.4% |-|
  rotate_psi:                              494.817   494.817   8.5% |--|
 Density:                                  335.812     0.005   0.0% |
  Atomic density matrices:                   1.161     1.161   0.0% |
  Mix:                                     129.931   129.931   2.2% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          204.622   204.617   3.5% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              212.466     1.025   0.0% |
  Atomic:                                   39.071    19.986   0.3% |
   XC Correction:                           19.084    19.084   0.3% |
  Calculate atomic Hamiltonians:           112.318   112.318   1.9% ||
  Communicate:                               0.090     0.090   0.0% |
  Poisson:                                   0.864     0.864   0.0% |
  XC 3D grid:                               59.099    59.099   1.0% |
 Orthonormalize:                            21.319     0.002   0.0% |
  calc_s_matrix:                             3.691     3.691   0.1% |
  inverse-cholesky:                          0.273     0.273   0.0% |
  projections:                              11.485    11.485   0.2% |
  rotate_psi_s:                              5.868     5.868   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      33.131    33.131   0.6% |
-------------------------------------------------------------------
Total:                                              5791.064 100.0%

Memory usage: 1019.18 MiB
Date: Mon Mar 27 10:27:04 2023
