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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 11:03:56 2023
Arch:   x86_64
Pid:    74118
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.65 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        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 Pd     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 11:06:14  -151.507668
iter:   2 11:06:59  -142.384024  -1.30  -1.21
iter:   3 11:07:44  -149.382901  -1.48  -1.27
iter:   4 11:08:32  -150.248073  -1.15  -1.25
iter:   5 11:09:22  -137.272735  -0.63  -1.28
iter:   6 11:10:14  -125.707427  -1.51  -1.64
iter:   7 11:11:05  -119.467437  -1.72  -1.79
iter:   8 11:11:57  -118.572364  -2.43  -1.83
iter:   9 11:12:47  -122.774565  -2.05  -1.91
iter:  10 11:13:40  -117.567747  -2.46  -1.81
iter:  11 11:14:32  -117.817318  -2.62  -2.10
iter:  12 11:15:16  -117.440574  -3.10  -2.14
iter:  13 11:16:04  -117.330934  -3.30  -2.18
iter:  14 11:16:52  -117.312319c -2.98  -2.24
iter:  15 11:17:42  -117.157506c -3.14  -2.32
iter:  16 11:18:28  -117.130931c -3.67  -2.49
iter:  17 11:19:14  -117.119405c -3.62  -2.57
iter:  18 11:20:00  -117.094551c -3.73  -2.69
iter:  19 11:20:47  -117.099666c -3.93  -2.92
iter:  20 11:21:34  -117.093444c -4.77  -3.00
iter:  21 11:22:21  -117.090159c -4.85  -3.08
iter:  22 11:23:07  -117.088971c -4.89  -3.26
iter:  23 11:23:53  -117.089352c -4.89  -3.37
iter:  24 11:24:38  -117.087806c -5.45  -3.39
iter:  25 11:25:25  -117.087719c -5.95  -3.48
iter:  26 11:26:11  -117.092343c -5.26  -3.52
iter:  27 11:26:59  -117.087625c -5.45  -3.33
iter:  28 11:27:46  -117.087540c -6.26  -3.66
iter:  29 11:28:34  -117.087571c -6.23  -3.82
iter:  30 11:29:21  -117.087719c -6.11  -4.01c
iter:  31 11:30:08  -117.087654c -7.16  -4.27c
iter:  32 11:30:54  -117.087627c -6.90  -4.42c
iter:  33 11:31:44  -117.087630c -7.13  -4.63c
iter:  34 11:32:33  -117.087581c -7.71c -4.56c

Converged after 34 iterations.

Dipole moment: (-2.521564, 0.249151, 0.212591) |e|*Ang

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

Kinetic:       -184.368394
Potential:      +12.372239
External:        +0.000000
XC:             +59.109681
Entropy (-ST):   -2.231070
Local:           -3.085572
--------------------------
Free energy:   -118.203116
Extrapolated:  -117.087581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28473    1.40815
  0   307     -0.24349    1.22336
  0   308     -0.21252    1.07224
  0   309     -0.19585    0.98900

  1   306     -0.24728    1.24132
  1   307     -0.22857    1.15145
  1   308     -0.19581    0.98879
  1   309     -0.15864    0.80549


Fermi level: -0.19805

No gap

Forces in eV/Ang:
  0 Au    0.11672    0.11945   -0.33925
  1 Pd    0.07761    0.09630    0.20463
  2 Pd    0.00476    0.14521    0.06354
  3 Pd   -0.09387    0.12239   -0.05954
  4 Pd    0.13913    0.27836   -0.09894
  5 Pd   -0.27411    0.16478   -0.15669
  6 Pd   -0.03463   -0.03451    0.04324
  7 Pd   -0.26008    0.12109    0.30436
  8 Pd    0.02250    0.11668   -0.08752
  9 Pd   -0.13487    0.03981    0.20283
 10 Pd    0.10255   -0.08423    0.20277
 11 Pd   -0.04189   -0.09225    0.06758
 12 Pd    0.25022   -0.14534    0.01823
 13 Pd   -0.11458   -0.12827   -0.09147
 14 Pd    0.15398   -0.26996   -0.10836
 15 Pd   -0.26740   -0.15455   -0.13407
 16 Au    0.13626    0.03412    0.26861
 17 Pd   -0.10461   -0.11656    0.04944
 18 Pd    0.04331   -0.12599    0.20396
 19 Pd    0.00004   -0.05043    0.33745
 20 Pd    0.00102    0.00142   -1.12979
 21 Pd   -0.07947    0.22315    0.02710
 22 Pd   -0.09424    0.08926    0.17797
 23 Pd    0.01243    0.10949   -0.21446
 24 Pd    0.08765    0.39683   -0.09732
 25 Au   -0.17721    0.35839   -0.16304
 26 Pd    0.28294    0.14686   -0.09876
 27 Au    0.03767    0.13310    0.26825
 28 Pd    0.24012    0.24734    0.32432
 29 Pd   -0.01033   -0.00947    0.06874
 30 Pd    0.12645    0.01592   -0.08182
 31 Pd   -0.07566   -0.19134    0.05956
 32 Au    0.05239   -0.12208   -0.52049
 33 Au   -0.36188   -0.16943   -0.30661
 34 Pd    0.10912   -0.40772   -0.06147
 35 Pd   -0.15829   -0.28140   -0.15958
 36 Au    0.36947   -0.17708   -0.14009
 37 Au   -0.13302   -0.13179    0.48598
 38 Pd    0.11373   -0.25845    0.30229
 39 Pd   -0.04980    0.00368    0.33358
 40 Pd   -0.00277   -0.01316    0.06251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     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     2.999881    0.011945    9.966075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001419    2.015078   10.020463    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988686    2.019969   12.011802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984270    0.012239   11.999494    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002122    0.027836   14.001002    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966247    2.021926   13.995226    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984747    2.001997   16.020668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.967649    0.012109   16.046780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990459    0.011668   18.013039    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980171    2.009429   18.042075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998465    4.002472   10.020277    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989469    6.007119   10.006758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013232    6.001809   12.007271    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982200    3.998069   11.996301    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003608    3.983899   14.000059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.966918    6.000889   13.997489    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001836    6.019756   16.043204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983197    3.999240   16.021288    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992541    3.998297   18.042187    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993662    6.011300   18.055536    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993760    4.011038   19.914260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991159    0.022315   10.002710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973338    2.014374   10.017797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000349    2.016397   11.984002    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991527    0.039683   11.995716    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981384    0.035839   13.994591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011056    2.020134   14.001020    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.002873    2.018758   16.043168    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006774    0.024734   16.048776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998073   -0.000947   18.028666    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995407    2.007040   18.013609    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991540    3.991762   10.005956    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.988001    6.004136    9.947951    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.962917    5.999400   11.974787    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993674    3.970123   11.999301    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983276    3.982756   13.994938    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.019709    5.998635   13.996887    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985804    6.003164   16.064942    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994135    3.985051   16.046573    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994126    4.011264   18.055149    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982485    6.015028   18.028042    ( 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 11:33:44  -126.744818  -1.27
iter:   2 11:34:32  -164.635927  -1.08  -1.75
iter:   3 11:35:21  -123.009744  -1.52  -1.40
iter:   4 11:36:09  -119.045411  -2.11  -1.92
iter:   5 11:36:57  -118.300035  -2.63  -2.17
iter:   6 11:37:45  -117.784860  -3.46  -2.20
iter:   7 11:38:32  -117.523835  -2.71  -2.46
iter:   8 11:39:21  -117.437505  -3.76  -2.57
iter:   9 11:40:09  -117.414544c -3.37  -2.71
iter:  10 11:40:59  -117.395327c -4.16  -2.86
iter:  11 11:41:47  -117.426774c -4.13  -2.92
iter:  12 11:42:36  -117.393303c -4.51  -2.80
iter:  13 11:43:24  -117.388605c -4.86  -3.00
iter:  14 11:44:12  -117.388910c -4.69  -3.12
iter:  15 11:44:59  -117.387401c -4.44  -3.17
iter:  16 11:45:47  -117.387379c -5.01  -3.46
iter:  17 11:46:35  -117.390544c -5.23  -3.60
iter:  18 11:47:23  -117.386063c -5.19  -3.31
iter:  19 11:48:11  -117.385815c -5.62  -3.75
iter:  20 11:48:59  -117.385629c -6.23  -3.80
iter:  21 11:49:46  -117.385576c -6.07  -3.89
iter:  22 11:50:35  -117.385557c -6.21  -3.99
iter:  23 11:51:22  -117.385692c -6.59  -4.12c
iter:  24 11:52:09  -117.385624c -6.70  -4.06c
iter:  25 11:52:57  -117.385648c -6.80  -4.35c
iter:  26 11:53:44  -117.385637c -7.38  -4.48c
iter:  27 11:54:32  -117.385637c -6.95  -4.49c
iter:  28 11:55:19  -117.385616c -7.29  -4.55c
iter:  29 11:56:07  -117.385605c -7.78c -4.67c

Converged after 29 iterations.

Dipole moment: (-2.193919, -8.777420, 0.207018) |e|*Ang

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

Kinetic:       -189.517991
Potential:      +16.638882
External:        +0.000000
XC:             +59.723867
Entropy (-ST):   -2.250028
Local:           -3.105348
--------------------------
Free energy:   -118.510619
Extrapolated:  -117.385605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28208    1.37755
  0   307     -0.25133    1.23876
  0   308     -0.20983    1.03591
  0   309     -0.20442    1.00886

  1   306     -0.25867    1.27305
  1   307     -0.21786    1.07592
  1   308     -0.20340    1.00380
  1   309     -0.16980    0.83722


Fermi level: -0.20264

No gap

Forces in eV/Ang:
  0 Au    0.02832    0.05163   -0.18139
  1 Pd    0.00500    0.05048    0.04673
  2 Pd    0.04465   -0.04763   -0.12346
  3 Pd   -0.07639    0.06063   -0.06575
  4 Pd    0.02759    0.02430   -0.00956
  5 Pd   -0.01163    0.02677    0.01842
  6 Pd    0.04279    0.03900    0.04232
  7 Pd    0.03781    0.06659    0.09032
  8 Pd    0.02000    0.08258    0.11627
  9 Pd   -0.06910   -0.11922    0.07518
 10 Pd    0.04899   -0.05719    0.05154
 11 Pd   -0.08895   -0.04114   -0.06393
 12 Pd   -0.03939    0.04249   -0.14116
 13 Pd   -0.02468   -0.08483   -0.05378
 14 Pd    0.02686   -0.02308    0.08386
 15 Pd    0.01882    0.00192    0.07418
 16 Au   -0.00163   -0.06319    0.05973
 17 Pd   -0.04236   -0.05416    0.06683
 18 Pd   -0.11612   -0.06417    0.07510
 19 Pd   -0.04253    0.12249    0.17732
 20 Pd   -0.01554   -0.01618   -0.51811
 21 Pd   -0.02115    0.09480    0.02009
 22 Pd   -0.00283    0.04234   -0.01966
 23 Pd   -0.03707    0.03139   -0.03167
 24 Pd    0.02287   -0.07817   -0.09169
 25 Au    0.02707   -0.08437    0.10991
 26 Pd    0.00912    0.02565    0.08118
 27 Au   -0.06433   -0.01101    0.05117
 28 Pd   -0.04128   -0.03458   -0.06319
 29 Pd   -0.01950    0.03359    0.09016
 30 Pd    0.09039    0.01660    0.12121
 31 Pd   -0.02309   -0.09974   -0.04878
 32 Au    0.02792   -0.03307   -0.13391
 33 Au    0.15482    0.01972    0.00317
 34 Pd   -0.02141    0.05221   -0.06539
 35 Pd    0.00363    0.00125    0.00147
 36 Au   -0.11908    0.01953   -0.00014
 37 Au    0.03414    0.03580   -0.14772
 38 Pd    0.05654    0.03353    0.09428
 39 Pd    0.12194   -0.04269    0.17424
 40 Pd    0.03711   -0.02023    0.08521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |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     3.005353    0.020177    9.938651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003449    2.022746   10.029718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993966    2.017144   11.998636    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973636    0.021574   11.990737    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007929    0.035859   13.998043    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.959776    2.028115   13.994442    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989075    2.005886   16.026395    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.967188    0.022112   16.062964    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993205    0.023448   18.024922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969619    1.996313   18.054603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006076    3.994250   10.030055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.978346    6.000613   10.000587    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013326    6.004034   11.991201    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977191    3.985810   11.988341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009606    3.976174   14.007785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.964112    5.998226   14.003610    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004191    6.013047   16.055165    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976319    3.990766   16.029981    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979850    3.988484   18.054727    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988717    6.024599   18.082454    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991972    4.009184   19.832925    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987217    0.037503   10.005552    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971248    2.020963   10.018835    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996272    2.022090   11.976315    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995823    0.038005   11.983239    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981222    0.032724   14.004324    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.017400    2.025858   14.008614    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.996098    2.019963   16.054128    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006459    0.025334   16.047487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995613    0.002781   18.040431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.008278    2.009268   18.026172    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987443    3.976592   10.001397    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.992225    5.998011    9.922662    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.974157    5.998529   11.969429    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993223    3.968579   11.990550    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980743    3.977646   13.992129    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.012765    5.997599   13.994254    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.987289    6.004865   16.056844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.002833    3.984123   16.063179    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007372    4.006369   18.081637    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986748    6.012430   18.039116    ( 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 11:57:18  -119.772217  -1.93
iter:   2 11:58:07  -126.140313  -1.80  -2.02
iter:   3 11:58:54  -120.376991  -2.11  -1.84
iter:   4 11:59:43  -117.753877  -2.88  -2.03
iter:   5 12:00:31  -117.534296  -3.23  -2.53
iter:   6 12:01:21  -117.468285c -4.07  -2.65
iter:   7 12:02:09  -117.458317c -4.05  -2.97
iter:   8 12:02:58  -117.453395c -4.58  -3.10
iter:   9 12:03:49  -117.454237c -4.70  -3.18
iter:  10 12:04:39  -117.450564c -4.98  -3.20
iter:  11 12:05:28  -117.450306c -5.40  -3.37
iter:  12 12:06:18  -117.452479c -5.11  -3.45
iter:  13 12:07:07  -117.450384c -5.22  -3.35
iter:  14 12:07:56  -117.450479c -5.51  -3.63
iter:  15 12:08:43  -117.450261c -5.80  -3.77
iter:  16 12:09:32  -117.449869c -5.88  -3.91
iter:  17 12:10:22  -117.449581c -6.02  -4.07c
iter:  18 12:11:11  -117.449598c -6.60  -4.21c
iter:  19 12:12:00  -117.449616c -6.82  -4.20c
iter:  20 12:12:49  -117.449510c -6.95  -4.11c
iter:  21 12:13:38  -117.449541c -6.91  -4.38c
iter:  22 12:14:26  -117.449559c -7.24  -4.59c
iter:  23 12:15:13  -117.449579c -7.59c -4.69c

Converged after 23 iterations.

Dipole moment: (-1.881830, -11.590536, 0.198752) |e|*Ang

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

Kinetic:       -192.002146
Potential:      +18.608194
External:        +0.000000
XC:             +60.166352
Entropy (-ST):   -2.247887
Local:           -3.098035
--------------------------
Free energy:   -118.573523
Extrapolated:  -117.449579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28476    1.36433
  0   307     -0.25742    1.24035
  0   308     -0.21435    1.02980
  0   309     -0.20520    0.98406

  1   306     -0.25647    1.23589
  1   307     -0.21835    1.04979
  1   308     -0.20775    0.99681
  1   309     -0.17882    0.85320


Fermi level: -0.20839

No gap

Forces in eV/Ang:
  0 Au   -0.01395    0.02369   -0.13974
  1 Pd   -0.01011    0.00489   -0.07196
  2 Pd   -0.05376   -0.05680   -0.03688
  3 Pd    0.02388   -0.04997   -0.00382
  4 Pd   -0.01600   -0.05616    0.02069
  5 Pd    0.06655   -0.04503    0.02624
  6 Pd   -0.00192   -0.02013    0.03738
  7 Pd    0.01613   -0.02253    0.02896
  8 Pd   -0.03635    0.01921    0.07584
  9 Pd   -0.01670   -0.15621   -0.02269
 10 Pd   -0.00023   -0.02791   -0.03312
 11 Pd   -0.00598   -0.01809   -0.02051
 12 Pd   -0.05848    0.04494   -0.03953
 13 Pd    0.03472    0.07650    0.03694
 14 Pd   -0.04810    0.07470    0.00166
 15 Pd    0.01276    0.01776   -0.00600
 16 Au   -0.00505    0.03126    0.02335
 17 Pd    0.04811    0.02843    0.13794
 18 Pd   -0.15507   -0.01544   -0.02253
 19 Pd    0.00725    0.18851   -0.06369
 20 Pd   -0.03607   -0.03844   -0.01973
 21 Pd   -0.01129    0.01671    0.01145
 22 Pd    0.02047    0.00784   -0.05338
 23 Pd    0.02394   -0.05058    0.10520
 24 Pd    0.01487   -0.05741   -0.05046
 25 Au   -0.01155    0.00605   -0.01927
 26 Pd   -0.03947   -0.01042    0.01794
 27 Au    0.01365    0.02510    0.04994
 28 Pd   -0.00231   -0.02810   -0.00160
 29 Pd    0.02794    0.00040    0.04634
 30 Pd    0.02334   -0.03764    0.08043
 31 Pd   -0.00820    0.00457   -0.05830
 32 Au    0.00658   -0.01087   -0.07450
 33 Au    0.01478    0.03172   -0.04484
 34 Pd    0.00681    0.06950   -0.00367
 35 Pd    0.01180    0.00755    0.02677
 36 Au    0.03076   -0.00521    0.00611
 37 Au   -0.02291   -0.04227    0.04245
 38 Pd   -0.03430    0.03663    0.02994
 39 Pd    0.18725    0.00297   -0.06915
 40 Pd    0.00178    0.02787    0.03974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |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     3.005833    0.025731    9.913503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003208    2.025914   10.025085    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989432    2.010480   11.990896    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.972874    0.019121   11.987523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008365    0.032955   13.999127    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964324    2.025480   13.996552    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989974    2.004597   16.032463    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.967830    0.022954   16.072169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989978    0.029512   18.036603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.964121    1.974984   18.056490    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008672    3.988364   10.029963    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974272    5.996305    9.996747    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007744    6.009180   11.982135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979204    3.990394   11.989843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006524    3.981297   14.009778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963662    5.998839   14.004165    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004854    6.014776   16.062365    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979346    3.991055   16.048318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958787    3.983379   18.056641    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988103    6.049595   18.084420    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987374    4.004300   19.802521    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984473    0.044705   10.007783    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972578    2.024124   10.013813    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997849    2.018460   11.985126    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999108    0.032623   11.973512    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979151    0.033953   14.004308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015915    2.026934   14.012449    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.995830    2.023692   16.064045    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.007076    0.023326   16.048242    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998020    0.003869   18.049369    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.015165    2.005718   18.038593    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985020    3.971934    9.993715    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994407    5.994510    9.904785    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.977631    6.001182   11.961559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994304    3.974351   11.987347    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980703    3.975880   13.993699    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.015725    5.995993   13.993616    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984589    6.000041   16.061262    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.001934    3.986956   16.072609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032212    4.005300   18.082844    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988176    6.014777   18.047082    ( 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 12:16:24  -119.067256  -2.36
iter:   2 12:17:12  -138.206812  -1.69  -2.10
iter:   3 12:18:00  -119.153974  -2.19  -1.61
iter:   4 12:18:49  -117.572080  -2.73  -2.19
iter:   5 12:19:38  -117.518143  -3.45  -2.76
iter:   6 12:20:26  -117.512286c -4.33  -2.82
iter:   7 12:21:16  -117.490223c -4.70  -2.95
iter:   8 12:22:03  -117.482393c -4.51  -3.15
iter:   9 12:22:51  -117.480435c -4.97  -3.32
iter:  10 12:23:40  -117.479389c -5.29  -3.45
iter:  11 12:24:29  -117.479071c -5.87  -3.60
iter:  12 12:25:17  -117.479012c -5.54  -3.66
iter:  13 12:26:06  -117.479037c -5.78  -3.87
iter:  14 12:26:54  -117.478843c -6.31  -4.00
iter:  15 12:27:43  -117.478574c -6.28  -4.02c
iter:  16 12:28:29  -117.478601c -6.59  -4.28c
iter:  17 12:29:17  -117.478505c -6.89  -4.16c
iter:  18 12:30:04  -117.478498c -7.27  -4.33c
iter:  19 12:30:50  -117.478541c -7.24  -4.59c
iter:  20 12:31:38  -117.478588c -7.53c -4.79c

Converged after 20 iterations.

Dipole moment: (-1.505273, -11.989627, 0.191586) |e|*Ang

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

Kinetic:       -194.911397
Potential:      +21.007498
External:        +0.000000
XC:             +60.644571
Entropy (-ST):   -2.242788
Local:           -3.097866
--------------------------
Free energy:   -118.599982
Extrapolated:  -117.478588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28962    1.35729
  0   307     -0.26304    1.23634
  0   308     -0.22208    1.03606
  0   309     -0.20720    0.96172

  1   306     -0.26063    1.22491
  1   307     -0.22386    1.04494
  1   308     -0.21212    0.98629
  1   309     -0.18560    0.85470


Fermi level: -0.21486

No gap

Forces in eV/Ang:
  0 Au   -0.00481   -0.00271   -0.08259
  1 Pd    0.00128   -0.00626   -0.04030
  2 Pd   -0.01783   -0.02639    0.03017
  3 Pd   -0.00877   -0.04279   -0.01904
  4 Pd   -0.01370   -0.02689    0.01647
  5 Pd   -0.00623   -0.00438    0.03052
  6 Pd   -0.01630   -0.00976   -0.01902
  7 Pd    0.02039   -0.03280   -0.04643
  8 Pd   -0.06438   -0.02123    0.06037
  9 Pd    0.01166   -0.05637   -0.00367
 10 Pd   -0.00707   -0.00386   -0.03852
 11 Pd    0.00169    0.00195   -0.01525
 12 Pd   -0.02675    0.03977   -0.03178
 13 Pd    0.01398    0.04048    0.04089
 14 Pd    0.00155    0.01470    0.00313
 15 Pd    0.01091    0.00734   -0.00267
 16 Au   -0.00102    0.02629    0.00842
 17 Pd    0.00668    0.02761    0.09905
 18 Pd   -0.05459    0.01585   -0.01518
 19 Pd    0.00891    0.07253   -0.03239
 20 Pd   -0.01205   -0.01412    0.01862
 21 Pd   -0.00039    0.00199   -0.00896
 22 Pd   -0.00633    0.00162   -0.03715
 23 Pd    0.03095   -0.00688    0.03725
 24 Pd    0.00919   -0.03874   -0.02920
 25 Au    0.02150   -0.03337    0.01142
 26 Pd   -0.01104   -0.01796    0.00239
 27 Au    0.04101   -0.02187    0.01925
 28 Pd   -0.02507   -0.01640    0.01161
 29 Pd    0.06033   -0.00401    0.02913
 30 Pd   -0.01659   -0.06571    0.05504
 31 Pd    0.00461    0.01220   -0.01838
 32 Au   -0.00260   -0.00122   -0.04540
 33 Au    0.01069    0.00990   -0.02491
 34 Pd   -0.01066    0.03177   -0.00527
 35 Pd    0.01177    0.03431    0.02835
 36 Au   -0.01066    0.01880    0.02220
 37 Au    0.00419    0.01159    0.01934
 38 Pd   -0.01880    0.01563   -0.04350
 39 Pd    0.07260    0.01079   -0.02036
 40 Pd   -0.00269    0.05961    0.03390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |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     3.006279    0.028596    9.887080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003810    2.027282   10.018858    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985834    2.003939   11.991459    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969438    0.013032   11.981971    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007457    0.029459   14.001490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963239    2.025186   14.001710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988183    2.003081   16.032317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.970673    0.019659   16.070745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978949    0.030059   18.051747    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.962349    1.957021   18.058811    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009728    3.984409   10.025592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971487    5.994042    9.992272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002169    6.017298   11.971709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981136    3.996373   11.995584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006990    3.983613   14.011816    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.964254    5.999485   14.004498    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.005565    6.018701   16.068460    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980181    3.994114   16.071766    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.941270    3.982544   18.057111    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988622    6.071384   18.084526    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.983652    4.000140   19.781068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982750    0.050126   10.007544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971470    2.026592   10.006710    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002812    2.017234   11.992441    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.002504    0.025254   11.963541    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981517    0.029329   14.007192    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015217    2.025554   14.014976    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001478    2.021863   16.072641    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003730    0.020669   16.050930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008194    0.004100   18.058898    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016916    1.994277   18.053231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984198    3.969724    9.987686    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.995441    5.991986    9.886667    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.981306    6.003140   11.953448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993121    3.980228   11.984023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981861    3.979458   13.998027    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.014814    5.997947   13.996292    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984287    6.000272   16.065788    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000124    3.989686   16.071791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053953    4.005990   18.084575    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988826    6.024788   18.056948    ( 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 12:32:50  -118.765491  -2.40
iter:   2 12:33:38  -134.714464  -1.78  -2.14
iter:   3 12:34:26  -118.684243  -2.26  -1.66
iter:   4 12:35:13  -117.544218  -2.84  -2.25
iter:   5 12:36:01  -117.520848  -3.64  -2.90
iter:   6 12:36:49  -117.527322c -4.32  -2.90
iter:   7 12:37:36  -117.503440c -4.92  -2.96
iter:   8 12:38:24  -117.497443c -4.50  -3.19
iter:   9 12:39:12  -117.495937c -4.99  -3.38
iter:  10 12:39:58  -117.495389c -5.41  -3.49
iter:  11 12:40:45  -117.495112c -5.88  -3.62
iter:  12 12:41:33  -117.494853c -5.75  -3.70
iter:  13 12:42:20  -117.494978c -5.82  -3.89
iter:  14 12:43:07  -117.494712c -6.25  -3.79
iter:  15 12:43:55  -117.494533c -6.22  -4.07c
iter:  16 12:44:42  -117.494477c -6.52  -4.20c
iter:  17 12:45:29  -117.494403c -6.82  -4.25c
iter:  18 12:46:16  -117.494358c -6.98  -4.43c
iter:  19 12:47:02  -117.494361c -7.43c -4.65c

Converged after 19 iterations.

Dipole moment: (-1.071521, -11.128621, 0.185948) |e|*Ang

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

Kinetic:       -198.051661
Potential:      +23.605707
External:        +0.000000
XC:             +61.172575
Entropy (-ST):   -2.236812
Local:           -3.102576
--------------------------
Free energy:   -118.612767
Extrapolated:  -117.494361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29457    1.35004
  0   307     -0.26837    1.23029
  0   308     -0.23105    1.04789
  0   309     -0.21101    0.94776

  1   306     -0.26833    1.23013
  1   307     -0.23030    1.04413
  1   308     -0.21707    0.97803
  1   309     -0.19244    0.85589


Fermi level: -0.22147

No gap

Forces in eV/Ang:
  0 Au   -0.00216    0.00637   -0.02281
  1 Pd    0.00200    0.00146    0.01374
  2 Pd    0.00907    0.00658    0.00770
  3 Pd    0.00072    0.00715   -0.00658
  4 Pd   -0.01381   -0.01276    0.00202
  5 Pd    0.01533    0.00460    0.01807
  6 Pd   -0.01647   -0.01502    0.00633
  7 Pd   -0.00055    0.00496   -0.02920
  8 Pd   -0.02484   -0.02324    0.01594
  9 Pd    0.01256   -0.00366   -0.00919
 10 Pd    0.00119   -0.00436   -0.00909
 11 Pd    0.01137   -0.00109   -0.01555
 12 Pd   -0.01124   -0.00501   -0.00708
 13 Pd   -0.00979   -0.01086    0.00130
 14 Pd    0.00856    0.01717   -0.00384
 15 Pd   -0.00027   -0.01024   -0.00429
 16 Au   -0.01397    0.00764   -0.00743
 17 Pd    0.00599   -0.00227    0.03880
 18 Pd    0.00031    0.01388   -0.00551
 19 Pd    0.01007   -0.01113    0.01676
 20 Pd    0.00623    0.01018    0.02301
 21 Pd    0.00233   -0.00100   -0.02093
 22 Pd   -0.00543   -0.00347   -0.00916
 23 Pd   -0.00459    0.00170    0.00374
 24 Pd    0.00163    0.00017   -0.01845
 25 Au    0.00163   -0.00051   -0.02836
 26 Pd   -0.00369   -0.01689   -0.02354
 27 Au   -0.00067   -0.00815   -0.01443
 28 Pd    0.00649   -0.00129    0.00274
 29 Pd    0.03204   -0.00461    0.02608
 30 Pd   -0.01761   -0.02475    0.01878
 31 Pd   -0.00423    0.00910    0.00406
 32 Au   -0.00934    0.00109   -0.02224
 33 Au    0.00045   -0.00088   -0.00765
 34 Pd    0.00970    0.00148    0.00089
 35 Pd   -0.01089    0.01353    0.02626
 36 Au    0.01045    0.00545   -0.00106
 37 Au    0.00992    0.00913    0.02220
 38 Pd    0.00691   -0.00241   -0.02972
 39 Pd   -0.00780    0.01060    0.01504
 40 Pd   -0.00044    0.03178    0.02176

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.875    13.874   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.324    71.324   1.2% |
Hamiltonian:                                10.849     0.049   0.0% |
 Atomic:                                     2.538     1.480   0.0% |
  XC Correction:                             1.058     1.058   0.0% |
 Calculate atomic Hamiltonians:              5.217     5.217   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.007     3.007   0.0% |
LCAO initialization:                        81.458     0.495   0.0% |
 LCAO eigensolver:                           7.838     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.360     0.360   0.0% |
  Potential matrix:                          7.360     7.360   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              71.412    71.412   1.2% |
 Set positions (LCAO WFS):                   1.714     0.329   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.968     0.968   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.599     0.599   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5989.953   183.446   3.0% ||
 Davidson:                                5118.132  1049.760  16.9% |------|
  Apply H:                                 477.426   467.486   7.5% |--|
   HMM T:                                    9.940     9.940   0.2% |
  Subspace diag:                           860.731     0.034   0.0% |
   calc_h_matrix:                          607.405   146.455   2.4% ||
    Apply H:                               460.950   451.065   7.3% |--|
     HMM T:                                  9.885     9.885   0.2% |
   diagonalize:                             18.361    18.361   0.3% |
   rotate_psi:                             234.931   234.931   3.8% |-|
  calc. matrices:                         1863.837   916.279  14.8% |-----|
   Apply H:                                947.558   927.708  15.0% |-----|
    HMM T:                                  19.850    19.850   0.3% |
  diagonalize:                             429.014   429.014   6.9% |--|
  rotate_psi:                              437.364   437.364   7.1% |--|
 Density:                                  414.999     0.007   0.0% |
  Atomic density matrices:                   1.574     1.574   0.0% |
  Mix:                                     156.414   156.414   2.5% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          256.872   256.866   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              255.287     1.432   0.0% |
  Atomic:                                   58.104    32.837   0.5% |
   XC Correction:                           25.268    25.268   0.4% |
  Calculate atomic Hamiltonians:           121.445   121.445   2.0% ||
  Communicate:                               0.038     0.038   0.0% |
  Poisson:                                   0.887     0.887   0.0% |
  XC 3D grid:                               73.381    73.381   1.2% |
 Orthonormalize:                            18.089     0.002   0.0% |
  calc_s_matrix:                             2.910     2.910   0.0% |
  inverse-cholesky:                          0.245     0.245   0.0% |
  projections:                              10.084    10.084   0.2% |
  rotate_psi_s:                              4.848     4.848   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.031    33.031   0.5% |
-------------------------------------------------------------------
Total:                                              6201.115 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:47:17 2023
