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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 09:40:04 2023
Arch:   x86_64
Pid:    83347
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: 181.32 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        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Au  |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    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     6.999106    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 Au     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    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     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:42:30  -151.834317
iter:   2 09:43:06  -142.316060  -1.29  -1.21
iter:   3 09:43:43  -154.528357  -1.40  -1.27
iter:   4 09:44:19  -137.308095  -1.35  -1.23
iter:   5 09:44:55  -128.283040  -0.64  -1.33
iter:   6 09:45:31  -121.233687  -1.77  -1.70
iter:   7 09:46:07  -119.037650  -2.19  -1.79
iter:   8 09:46:43  -118.424342  -2.08  -1.88
iter:   9 09:47:19  -118.752541  -2.48  -1.98
iter:  10 09:47:56  -118.033726  -2.73  -2.03
iter:  11 09:48:32  -117.838710  -3.26  -2.16
iter:  12 09:49:09  -117.371703  -2.67  -2.20
iter:  13 09:49:45  -117.262850  -2.83  -2.44
iter:  14 09:50:20  -117.246663c -3.65  -2.61
iter:  15 09:50:56  -117.219247c -3.81  -2.70
iter:  16 09:51:31  -117.220162c -3.83  -2.82
iter:  17 09:52:07  -117.229172c -4.06  -2.94
iter:  18 09:52:41  -117.208242c -4.77  -2.92
iter:  19 09:53:13  -117.206886c -5.02  -3.22
iter:  20 09:53:48  -117.206978c -4.97  -3.38
iter:  21 09:54:23  -117.207064c -5.53  -3.60
iter:  22 09:54:58  -117.206814c -5.81  -3.69
iter:  23 09:55:34  -117.206459c -6.07  -3.79
iter:  24 09:56:09  -117.206486c -6.09  -3.83
iter:  25 09:56:44  -117.206456c -6.86  -3.91
iter:  26 09:57:16  -117.206363c -6.52  -3.96
iter:  27 09:57:48  -117.206559c -6.42  -3.98
iter:  28 09:58:21  -117.206641c -6.99  -4.06c
iter:  29 09:58:53  -117.206776c -6.70  -4.11c
iter:  30 09:59:28  -117.206691c -7.26  -4.36c
iter:  31 10:00:00  -117.206696c -7.39  -4.48c
iter:  32 10:00:32  -117.206681c -7.51c -4.53c

Converged after 32 iterations.

Dipole moment: (-2.568435, 0.249918, 0.048608) |e|*Ang

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

Kinetic:       -186.077727
Potential:      +16.598283
External:        +0.000000
XC:             +56.197132
Entropy (-ST):   -2.147711
Local:           -2.850512
--------------------------
Free energy:   -118.280536
Extrapolated:  -117.206681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37406    1.49715
  0   304     -0.34880    1.39628
  0   305     -0.28568    1.10324
  0   306     -0.26715    1.01096

  1   303     -0.32949    1.31193
  1   304     -0.30320    1.18891
  1   305     -0.27117    1.03106
  1   306     -0.24000    0.87589


Fermi level: -0.26495

No gap

Forces in eV/Ang:
  0 Au    0.11779    0.12222   -0.34109
  1 Pd    0.07872    0.08921    0.21542
  2 Pd    0.01059    0.15136    0.06610
  3 Pd   -0.09060    0.12337   -0.06444
  4 Pd    0.13701    0.27727   -0.10676
  5 Pd   -0.27453    0.15255   -0.15040
  6 Pd   -0.04133   -0.04442    0.02342
  7 Pd   -0.25741    0.12478    0.31341
  8 Pd   -0.02667    0.12122   -0.10642
  9 Pd   -0.12206   -0.11434    0.07524
 10 Pd    0.09766   -0.08548    0.21386
 11 Pd   -0.04131   -0.08714    0.07622
 12 Pd    0.25993   -0.14918    0.02421
 13 Pd   -0.11613   -0.12914   -0.09901
 14 Pd    0.14186   -0.27015   -0.10407
 15 Pd   -0.26627   -0.14454   -0.12811
 16 Au    0.13163    0.03353    0.26158
 17 Pd   -0.10932   -0.12329    0.02463
 18 Pd   -0.10938   -0.11287    0.07544
 19 Pd   -0.00034    0.08655    0.21884
 20 Au    0.01112    0.01027   -0.57364
 21 Pd   -0.08260    0.22500    0.03019
 22 Pd   -0.09736    0.09097    0.18004
 23 Pd    0.00998    0.11809   -0.21213
 24 Pd    0.08588    0.39639   -0.09886
 25 Au   -0.17775    0.35916   -0.17121
 26 Pd    0.28237    0.14521   -0.10737
 27 Au    0.03624    0.12956    0.25939
 28 Pd    0.24155    0.24909    0.33328
 29 Pd    0.03712   -0.00871    0.05019
 30 Pd    0.13100   -0.03397   -0.10063
 31 Pd   -0.06934   -0.19286    0.06839
 32 Au    0.05027   -0.12325   -0.51958
 33 Au   -0.36615   -0.17312   -0.30919
 34 Pd    0.10831   -0.40738   -0.06613
 35 Pd   -0.14817   -0.27996   -0.15293
 36 Au    0.37013   -0.17743   -0.14823
 37 Au   -0.13287   -0.13360    0.48083
 38 Pd    0.11631   -0.25378    0.31194
 39 Pd    0.08754    0.00450    0.21493
 40 Pd   -0.00199    0.03379    0.04453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999989    0.012222    9.965891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001530    2.014368   10.021542    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989269    2.020584   12.012058    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984598    0.012337   11.999004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001911    0.027727   14.000220    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966205    2.020702   13.995856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984077    2.001006   16.018686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.967917    0.012478   16.047684    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985543    0.012122   18.011149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981451    1.994013   18.029315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997976    4.002348   10.021386    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989527    6.007630   10.007622    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014203    6.001426   12.007869    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982044    3.997982   11.995546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002396    3.983881   14.000489    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.967031    6.001890   13.998085    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001373    6.019697   16.042501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982725    3.998567   16.018806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977272    3.999609   18.029336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993624    6.024999   18.043676    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994770    4.011923   19.969875    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990846    0.022500   10.003019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973026    2.014545   10.018004    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000103    2.017257   11.984234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991350    0.039639   11.995562    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981330    0.035916   13.993775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010999    2.019969   14.000158    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002729    2.018404   16.042283    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006917    0.024909   16.049672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002818   -0.000871   18.026810    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995862    2.002051   18.011729    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992172    3.991610   10.006839    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.987789    6.004018    9.948042    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.962491    5.999032   11.974528    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993593    3.970158   11.998835    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984289    3.982900   13.995603    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.019775    5.998600   13.996073    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985818    6.002983   16.064426    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994393    3.985518   16.047538    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007860    4.011346   18.043285    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982563    6.019722   18.026245    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:01:20  -124.083515  -1.34
iter:   2 10:01:54  -138.964690  -1.47  -1.82
iter:   3 10:02:29  -119.851281  -1.84  -1.58
iter:   4 10:03:05  -117.972342  -2.42  -2.06
iter:   5 10:03:54  -117.843814  -2.86  -2.32
iter:   6 10:04:43  -117.828491c -2.96  -2.32
iter:   7 10:05:37  -117.463500  -3.39  -2.38
iter:   8 10:06:29  -117.429371  -3.73  -2.74
iter:   9 10:07:21  -117.424473c -4.02  -2.90
iter:  10 10:08:12  -117.420160c -4.65  -3.00
iter:  11 10:09:04  -117.420415c -4.38  -3.10
iter:  12 10:09:55  -117.419597c -4.86  -3.25
iter:  13 10:10:47  -117.419649c -5.11  -3.31
iter:  14 10:11:38  -117.420833c -5.37  -3.39
iter:  15 10:12:31  -117.418127c -5.14  -3.39
iter:  16 10:13:27  -117.417745c -5.29  -3.70
iter:  17 10:14:23  -117.417341c -5.73  -3.74
iter:  18 10:15:20  -117.417361c -6.26  -3.81
iter:  19 10:16:16  -117.417420c -5.95  -3.83
iter:  20 10:17:13  -117.417379c -6.24  -3.94
iter:  21 10:18:10  -117.417300c -6.25  -3.72
iter:  22 10:19:07  -117.417316c -6.70  -4.11c
iter:  23 10:20:05  -117.417362c -6.48  -4.18c
iter:  24 10:21:02  -117.417330c -7.03  -4.35c
iter:  25 10:22:00  -117.417272c -6.81  -4.41c
iter:  26 10:22:58  -117.417590c -7.01  -4.48c
iter:  27 10:23:59  -117.417235c -7.02  -4.13c
iter:  28 10:24:58  -117.417250c -7.57c -4.55c

Converged after 28 iterations.

Dipole moment: (-2.080077, -8.847927, 0.052509) |e|*Ang

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

Kinetic:       -190.047246
Potential:      +19.918536
External:        +0.000000
XC:             +56.686424
Entropy (-ST):   -2.168220
Local:           -2.890855
--------------------------
Free energy:   -118.501360
Extrapolated:  -117.417250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37175    1.48208
  0   304     -0.34233    1.36146
  0   305     -0.28411    1.08725
  0   306     -0.27397    1.03678

  1   303     -0.33822    1.34348
  1   304     -0.28750    1.10405
  1   305     -0.27327    1.03328
  1   306     -0.24712    0.90286


Fermi level: -0.26661

No gap

Forces in eV/Ang:
  0 Au    0.02554    0.05268   -0.18539
  1 Pd    0.00486    0.04616    0.03971
  2 Pd    0.04597   -0.04911   -0.12155
  3 Pd   -0.07585    0.05976   -0.06669
  4 Pd    0.02544    0.01952   -0.01292
  5 Pd   -0.00881    0.02311    0.01679
  6 Pd    0.03738    0.03270    0.02146
  7 Pd    0.04228    0.05525    0.04035
  8 Pd   -0.02127    0.08418    0.11711
  9 Pd   -0.07516   -0.10829    0.06399
 10 Pd    0.04550   -0.05705    0.04686
 11 Pd   -0.09018   -0.03710   -0.06909
 12 Pd   -0.03739    0.04415   -0.14087
 13 Pd   -0.02287   -0.08394   -0.04470
 14 Pd    0.02346   -0.02159    0.08301
 15 Pd    0.02188    0.00705    0.07647
 16 Au   -0.00796   -0.05170    0.02609
 17 Pd   -0.04409   -0.05537    0.07726
 18 Pd   -0.10526   -0.07099    0.06204
 19 Pd   -0.04484    0.11850    0.16779
 20 Au   -0.00885   -0.01146   -0.25476
 21 Pd   -0.02092    0.09326    0.01433
 22 Pd   -0.00131    0.04049   -0.02601
 23 Pd   -0.03969    0.03569   -0.02316
 24 Pd    0.02263   -0.08503   -0.09875
 25 Au    0.03089   -0.08922    0.10770
 26 Pd    0.00391    0.02318    0.07786
 27 Au   -0.05266   -0.01721    0.01640
 28 Pd   -0.04784   -0.04095   -0.09233
 29 Pd    0.02403    0.03207    0.09011
 30 Pd    0.09165   -0.02458    0.12173
 31 Pd   -0.01985   -0.09860   -0.05642
 32 Au    0.02805   -0.03026   -0.13627
 33 Au    0.15687    0.01941    0.00589
 34 Pd   -0.02333    0.05762   -0.06645
 35 Pd    0.00855    0.00354    0.00318
 36 Au   -0.12566    0.02352   -0.00206
 37 Au    0.04288    0.04498   -0.18375
 38 Pd    0.04651    0.03867    0.04523
 39 Pd    0.11854   -0.04493    0.16577
 40 Pd    0.03546    0.02266    0.08616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.004540    0.019684    9.941051    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003293    2.020622   10.029133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994248    2.017860   12.000393    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.975216    0.020558   11.990998    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006758    0.034191   13.997165    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960904    2.025554   13.995214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987329    2.003720   16.021305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.968236    0.020249   16.056904    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982891    0.022864   18.021707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971639    1.980858   18.037212    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004295    3.995015   10.029700    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.979431    6.002358   10.001609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014436    6.003667   11.993515    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977799    3.987139   11.989289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007114    3.977313   14.007515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965073    6.000323   14.004044    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.002640    6.014822   16.049403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976368    3.990806   16.027283    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964513    3.990381   18.037030    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988926    6.038779   18.064724    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994022    4.010887   19.934068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987339    0.035847   10.005000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971337    2.020233   10.018154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996109    2.022875   11.978428    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995089    0.037063   11.983652    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981728    0.032308   14.002314    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015911    2.024711   14.006593    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.997796    2.018669   16.048136    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.005764    0.024597   16.045325    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005925    0.002345   18.037040    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.007542    1.998937   18.022862    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988990    3.978216   10.002026    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.991526    5.998886    9.925495    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.973066    5.998302   11.970213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992880    3.969690   11.990827    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982820    3.978805   13.993496    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.012530    5.998232   13.993493    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.988186    6.005559   16.052867    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.001115    3.985517   16.057246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021660    4.006716   18.064059    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986242    6.022632   18.035971    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:26:27  -118.578287  -2.22
iter:   2 10:27:15  -118.225980  -2.31  -2.17
iter:   3 10:27:57  -118.424327  -2.88  -2.37
iter:   4 10:28:38  -117.586303  -3.28  -2.21
iter:   5 10:29:19  -117.476801  -4.15  -2.59
iter:   6 10:30:01  -117.467241c -4.18  -3.05
iter:   7 10:30:42  -117.463042c -4.70  -3.10
iter:   8 10:31:24  -117.461085c -4.65  -3.26
iter:   9 10:32:04  -117.460276c -5.00  -3.40
iter:  10 10:32:44  -117.462274c -5.32  -3.59
iter:  11 10:33:23  -117.460710c -5.65  -3.55
iter:  12 10:34:02  -117.460714c -6.07  -3.75
iter:  13 10:34:42  -117.460396c -5.79  -3.86
iter:  14 10:35:22  -117.460426c -6.28  -4.08c
iter:  15 10:36:04  -117.460352c -6.50  -4.22c
iter:  16 10:36:45  -117.460283c -6.91  -4.34c
iter:  17 10:37:27  -117.460386c -7.18  -4.38c
iter:  18 10:38:09  -117.460316c -6.94  -4.37c
iter:  19 10:38:47  -117.460340c -7.32  -4.59c
iter:  20 10:39:25  -117.460320c -7.87c -4.66c

Converged after 20 iterations.

Dipole moment: (-1.731873, -11.145164, 0.051914) |e|*Ang

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

Kinetic:       -192.968222
Potential:      +22.296382
External:        +0.000000
XC:             +57.177737
Entropy (-ST):   -2.168272
Local:           -2.882081
--------------------------
Free energy:   -118.544456
Extrapolated:  -117.460320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37254    1.47543
  0   304     -0.34365    1.35625
  0   305     -0.28338    1.07114
  0   306     -0.27728    1.04072

  1   303     -0.34507    1.36247
  1   304     -0.28604    1.08435
  1   305     -0.27425    1.02562
  1   306     -0.25336    0.92131


Fermi level: -0.26913

No gap

Forces in eV/Ang:
  0 Au   -0.01219    0.02530   -0.14353
  1 Pd   -0.00618    0.00946   -0.05582
  2 Pd   -0.04761   -0.05331   -0.03886
  3 Pd    0.01814   -0.04262   -0.00992
  4 Pd   -0.01757   -0.04712    0.00493
  5 Pd    0.05450   -0.03134    0.01882
  6 Pd   -0.00128   -0.01817    0.02880
  7 Pd    0.01367   -0.02263    0.01781
  8 Pd   -0.04064    0.01834    0.06651
  9 Pd   -0.02360   -0.07967    0.03583
 10 Pd    0.00273   -0.02751   -0.02108
 11 Pd   -0.01114   -0.01851   -0.02024
 12 Pd   -0.05295    0.04166   -0.04499
 13 Pd    0.03064    0.06555    0.03358
 14 Pd   -0.03466    0.06352   -0.00075
 15 Pd    0.01112    0.00733   -0.01005
 16 Au   -0.00504    0.02542    0.02438
 17 Pd    0.04184    0.02393    0.13526
 18 Pd   -0.07786   -0.02365    0.03564
 19 Pd    0.00418    0.11468    0.00611
 20 Au   -0.02427   -0.02638   -0.05411
 21 Pd   -0.00971    0.02189    0.01417
 22 Pd    0.01557    0.00926   -0.04501
 23 Pd    0.02071   -0.04275    0.08987
 24 Pd    0.01577   -0.05312   -0.05812
 25 Au   -0.00780    0.00193   -0.03018
 26 Pd   -0.03019   -0.01220    0.00659
 27 Au    0.00890    0.02224    0.05022
 28 Pd   -0.00258   -0.02555   -0.03008
 29 Pd    0.03885    0.00340    0.04010
 30 Pd    0.02213   -0.04223    0.07091
 31 Pd   -0.00863   -0.00288   -0.05300
 32 Au    0.00959   -0.01128   -0.08278
 33 Au    0.01870    0.02677   -0.04837
 34 Pd    0.00636    0.06398   -0.01121
 35 Pd    0.00217    0.00736    0.01716
 36 Au    0.02429   -0.00273   -0.01386
 37 Au   -0.02253   -0.04013    0.03402
 38 Pd   -0.03355    0.03242    0.01841
 39 Pd    0.11423   -0.00007    0.00122
 40 Pd    0.00444    0.03819    0.03456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005396    0.026667    9.910362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003598    2.024869   10.026004    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990103    2.010512   11.990849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973296    0.018958   11.986095    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007125    0.032049   13.996027    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964505    2.024196   13.996668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988289    2.002230   16.026269    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.968876    0.021092   16.064580    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976346    0.030274   18.034219    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.963917    1.964456   18.045518    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007728    3.987978   10.031412    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973627    5.997337    9.996872    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008889    6.009302   11.981857    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979495    3.990640   11.990632    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005212    3.981599   14.009779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.964402    5.999921   14.004531    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003155    6.016322   16.056730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978700    3.990146   16.048605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948536    3.982937   18.045230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987546    6.059886   18.075243    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990590    4.007057   19.909442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984218    0.045307   10.007819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972199    2.024232   10.013215    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997235    2.020165   11.986766    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999115    0.031022   11.970662    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979984    0.032871   14.001007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015376    2.025780   14.009560    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.997121    2.022337   16.058408    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006156    0.022362   16.041262    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012474    0.004067   18.046738    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.015883    1.991958   18.036216    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986209    3.971387    9.993449    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994564    5.994690    9.902818    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.978028    6.000648   11.960566    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993960    3.975853   11.985747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981765    3.976696   13.994119    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.014586    5.996839   13.989881    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985542    6.000691   16.054982    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000054    3.988501   16.065193    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042721    4.004831   18.073805    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988322    6.028997   18.044709    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:40:26  -118.470489  -2.36
iter:   2 10:41:07  -122.389278  -2.16  -2.18
iter:   3 10:41:48  -118.698906  -2.43  -1.94
iter:   4 10:42:28  -117.569687  -3.27  -2.21
iter:   5 10:43:09  -117.497948  -3.88  -2.80
iter:   6 10:43:49  -117.492375c -4.59  -3.04
iter:   7 10:44:30  -117.487470c -4.54  -3.21
iter:   8 10:45:11  -117.486288c -4.88  -3.34
iter:   9 10:45:52  -117.486294c -5.34  -3.52
iter:  10 10:46:33  -117.487369c -5.59  -3.55
iter:  11 10:47:13  -117.486471c -5.43  -3.59
iter:  12 10:47:54  -117.486077c -5.88  -3.82
iter:  13 10:48:36  -117.486324c -6.32  -3.89
iter:  14 10:49:17  -117.485860c -5.95  -3.94
iter:  15 10:49:57  -117.485697c -6.37  -4.13c
iter:  16 10:50:38  -117.485517c -6.37  -4.26c
iter:  17 10:51:19  -117.485597c -7.00  -4.20c
iter:  18 10:52:01  -117.485587c -7.41c -4.59c

Converged after 18 iterations.

Dipole moment: (-1.324179, -11.799332, 0.049657) |e|*Ang

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

Kinetic:       -196.849812
Potential:      +25.516804
External:        +0.000000
XC:             +57.810826
Entropy (-ST):   -2.165497
Local:           -2.880656
--------------------------
Free energy:   -118.568335
Extrapolated:  -117.485587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37565    1.46823
  0   304     -0.34824    1.35467
  0   305     -0.28703    1.06461
  0   306     -0.28204    1.03973

  1   303     -0.35107    1.36695
  1   304     -0.28999    1.07937
  1   305     -0.27658    1.01249
  1   306     -0.26042    0.93178


Fermi level: -0.27409

No gap

Forces in eV/Ang:
  0 Au   -0.00168   -0.00161   -0.07738
  1 Pd    0.00415   -0.00226   -0.04320
  2 Pd   -0.01836   -0.02176    0.03250
  3 Pd   -0.00757   -0.04286   -0.02106
  4 Pd   -0.01226   -0.02522    0.00431
  5 Pd   -0.00837   -0.00201    0.02546
  6 Pd   -0.01082   -0.00342   -0.01230
  7 Pd    0.01824   -0.03016   -0.01907
  8 Pd   -0.04200   -0.02867    0.04387
  9 Pd    0.01459   -0.04001    0.02309
 10 Pd   -0.00235   -0.00576   -0.04107
 11 Pd    0.00689   -0.00031   -0.01575
 12 Pd   -0.02158    0.03593   -0.03154
 13 Pd    0.01288    0.04181    0.03792
 14 Pd    0.00448    0.01428   -0.00562
 15 Pd    0.00805    0.00061   -0.01346
 16 Au    0.00555    0.01450    0.02162
 17 Pd    0.00679    0.02949    0.09270
 18 Pd   -0.03756    0.01821    0.01156
 19 Pd    0.01099    0.05639   -0.01057
 20 Au   -0.01011   -0.01175    0.01890
 21 Pd   -0.00235    0.00314   -0.01200
 22 Pd   -0.01043    0.00383   -0.03807
 23 Pd    0.03343   -0.00626    0.03250
 24 Pd    0.00909   -0.02967   -0.03464
 25 Au    0.01656   -0.02715   -0.00715
 26 Pd   -0.00879   -0.01631   -0.01527
 27 Au    0.03065   -0.01652    0.03247
 28 Pd   -0.02407   -0.01352   -0.01051
 29 Pd    0.04507   -0.00447    0.01217
 30 Pd   -0.02430   -0.04359    0.03876
 31 Pd    0.00022    0.01276   -0.02126
 32 Au   -0.00519   -0.00188   -0.04410
 33 Au   -0.00196    0.00624   -0.03419
 34 Pd   -0.00814    0.02310   -0.00484
 35 Pd    0.00627    0.03313    0.02095
 36 Au   -0.00206    0.01321    0.01189
 37 Au   -0.00643    0.00146    0.04782
 38 Pd   -0.01543    0.01219   -0.01688
 39 Pd    0.05670    0.01286    0.00190
 40 Pd   -0.00284    0.04354    0.01774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006782    0.031027    9.879235    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005001    2.027763   10.019849    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986763    2.003749   11.990084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968786    0.013406   11.978610    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006651    0.029130   13.995382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962551    2.024865   14.001078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987546    2.001713   16.026683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971813    0.018467   16.067019    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966134    0.031023   18.048663    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.960898    1.948202   18.054572    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010345    3.982448   10.027550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970072    5.993978    9.991107    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003752    6.017731   11.968708    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981013    3.996032   11.995793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006732    3.983426   14.011227    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.964545    5.999221   14.003694    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004842    6.018157   16.065268    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978893    3.992729   16.074235    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932961    3.980798   18.052239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987725    6.080728   18.082965    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987463    4.003435   19.893655    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981654    0.053041   10.007360    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970138    2.027930   10.005334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002326    2.019753   11.993448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003215    0.023873   11.956898    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981939    0.028214   14.001161    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015445    2.024860   14.009471    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.000899    2.021166   16.069585    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.002364    0.019634   16.037518    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023341    0.004727   18.054986    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017964    1.981188   18.050251    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984311    3.967350    9.985648    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.995819    5.991333    9.880492    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.981491    6.002056   11.949621    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992987    3.981143   11.980946    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981806    3.980009   13.997088    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.013829    5.998161   13.989669    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983849    5.999582   16.061822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998958    3.991187   16.068224    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.063606    4.005172   18.083287    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989518    6.039485   18.053417    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:53:02  -118.793476  -2.34
iter:   2 10:53:43  -128.784813  -1.89  -2.13
iter:   3 10:54:23  -118.340454  -2.27  -1.76
iter:   4 10:55:04  -117.601707  -3.01  -2.32
iter:   5 10:55:45  -117.526390  -3.63  -2.74
iter:   6 10:56:26  -117.511135c -4.54  -2.86
iter:   7 10:57:07  -117.504652c -4.72  -3.14
iter:   8 10:57:49  -117.499837c -4.59  -3.25
iter:   9 10:58:30  -117.499343c -5.05  -3.41
iter:  10 10:59:12  -117.499004c -5.51  -3.59
iter:  11 10:59:51  -117.499551c -5.75  -3.65
iter:  12 11:00:32  -117.499276c -5.64  -3.70
iter:  13 11:01:11  -117.498847c -6.07  -3.84
iter:  14 11:01:52  -117.498949c -6.46  -3.99
iter:  15 11:02:33  -117.498579c -6.20  -4.02c
iter:  16 11:03:13  -117.498446c -6.47  -4.15c
iter:  17 11:03:54  -117.498366c -6.64  -4.31c
iter:  18 11:04:34  -117.498394c -7.28  -4.45c
iter:  19 11:05:16  -117.498404c -7.43c -4.58c

Converged after 19 iterations.

Dipole moment: (-0.925422, -11.221403, 0.045931) |e|*Ang

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

Kinetic:       -200.683646
Potential:      +28.673026
External:        +0.000000
XC:             +58.481607
Entropy (-ST):   -2.161011
Local:           -2.888886
--------------------------
Free energy:   -118.578909
Extrapolated:  -117.498404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37854    1.45844
  0   304     -0.35378    1.35531
  0   305     -0.29368    1.07089
  0   306     -0.28649    1.03507

  1   303     -0.35444    1.35820
  1   304     -0.29563    1.08059
  1   305     -0.27944    0.99982
  1   306     -0.26768    0.94106


Fermi level: -0.27948

No gap

Forces in eV/Ang:
  0 Au   -0.00495    0.00275   -0.00947
  1 Pd   -0.00291   -0.00512    0.01444
  2 Pd    0.00652    0.00925    0.00892
  3 Pd    0.00772    0.00366   -0.00292
  4 Pd   -0.00808   -0.02009    0.00763
  5 Pd    0.02269   -0.00618    0.02233
  6 Pd   -0.01542   -0.01257    0.01937
  7 Pd   -0.00559    0.00158   -0.01872
  8 Pd   -0.01342   -0.03052   -0.00916
  9 Pd    0.01859   -0.00403   -0.00712
 10 Pd   -0.00572    0.00344   -0.01308
 11 Pd    0.01610    0.00363   -0.01147
 12 Pd   -0.01132   -0.00927    0.00125
 13 Pd   -0.00717   -0.00483   -0.00155
 14 Pd   -0.00185    0.02287   -0.00458
 15 Pd   -0.00331   -0.00271   -0.00241
 16 Au   -0.00583    0.00782   -0.00522
 17 Pd    0.01144    0.00098    0.02895
 18 Pd   -0.00026    0.01882   -0.00215
 19 Pd    0.01351   -0.00880    0.00792
 20 Au    0.00414    0.00822    0.02827
 21 Pd    0.00467   -0.01107   -0.02180
 22 Pd   -0.00043   -0.00810   -0.00721
 23 Pd   -0.00455   -0.00063    0.00197
 24 Pd   -0.00042    0.00384   -0.01370
 25 Au   -0.01181    0.00594   -0.02954
 26 Pd   -0.00917   -0.01057   -0.02141
 27 Au   -0.00207    0.00296   -0.01551
 28 Pd    0.01673    0.00545    0.01199
 29 Pd    0.01862   -0.00645    0.01060
 30 Pd   -0.02484   -0.01259   -0.00618
 31 Pd   -0.00099    0.02159    0.01259
 32 Au   -0.00791    0.00288   -0.00982
 33 Au   -0.00874   -0.00162   -0.01438
 34 Pd    0.01124    0.00144    0.00201
 35 Pd   -0.00531    0.01103    0.03562
 36 Au    0.02145   -0.00465    0.00399
 37 Au   -0.00055   -0.00169    0.04194
 38 Pd    0.00341   -0.00882   -0.01913
 39 Pd   -0.00515    0.01357    0.00497
 40 Pd   -0.00170    0.01861    0.00518

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.125    13.125   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.079    70.079   1.4% ||
Hamiltonian:                                12.132     0.062   0.0% |
 Atomic:                                     4.512     3.688   0.1% |
  XC Correction:                             0.824     0.824   0.0% |
 Calculate atomic Hamiltonians:              4.943     4.943   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 2.562     2.562   0.0% |
LCAO initialization:                        54.409     0.370   0.0% |
 LCAO eigensolver:                           5.032     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.259     0.259   0.0% |
  Potential matrix:                          4.687     4.687   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              47.826    47.826   0.9% |
 Set positions (LCAO WFS):                   1.180     0.245   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.650     0.650   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                4948.245   281.927   5.5% |-|
 Davidson:                                4082.432   842.785  16.4% |------|
  Apply H:                                 397.223   387.743   7.6% |--|
   HMM T:                                    9.480     9.480   0.2% |
  Subspace diag:                           699.184     0.032   0.0% |
   calc_h_matrix:                          508.584   114.698   2.2% ||
    Apply H:                               393.886   383.714   7.5% |--|
     HMM T:                                 10.172    10.172   0.2% |
   diagonalize:                             12.417    12.417   0.2% |
   rotate_psi:                             178.151   178.151   3.5% ||
  calc. matrices:                         1481.262   687.559  13.4% |----|
   Apply H:                                793.703   773.983  15.1% |-----|
    HMM T:                                  19.720    19.720   0.4% |
  diagonalize:                             340.564   340.564   6.6% |--|
  rotate_psi:                              321.413   321.413   6.3% |--|
 Density:                                  361.845     0.006   0.0% |
  Atomic density matrices:                   1.307     1.307   0.0% |
  Mix:                                     144.343   144.343   2.8% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          216.101   216.095   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              207.057     1.372   0.0% |
  Atomic:                                   36.739    18.111   0.4% |
   XC Correction:                           18.628    18.628   0.4% |
  Calculate atomic Hamiltonians:           110.035   110.035   2.1% ||
  Communicate:                               0.023     0.023   0.0% |
  Poisson:                                   0.856     0.856   0.0% |
  XC 3D grid:                               58.031    58.031   1.1% |
 Orthonormalize:                            14.985     0.002   0.0% |
  calc_s_matrix:                             2.252     2.252   0.0% |
  inverse-cholesky:                          0.220     0.220   0.0% |
  projections:                               8.469     8.469   0.2% |
  rotate_psi_s:                              4.042     4.042   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.587    26.587   0.5% |
-------------------------------------------------------------------
Total:                                              5125.254 100.0%

Memory usage: 1018.32 MiB
Date: Mon Mar 27 11:05:29 2023
