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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 10:35:44 2023
Arch:   x86_64
Pid:    39328
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.40 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        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:38:10  -153.827549
iter:   2 10:39:07  -142.937472  -1.25  -1.20
iter:   3 10:40:04  -137.781171  -1.56  -1.27
iter:   4 10:41:01  -188.839921  -0.74  -1.31
iter:   5 10:41:58  -133.230877  -0.81  -1.21
iter:   6 10:42:54  -123.024961  -1.61  -1.70
iter:   7 10:43:50  -121.259890  -2.22  -1.77
iter:   8 10:44:45  -120.306366  -1.68  -1.86
iter:   9 10:45:42  -118.583806  -2.80  -1.93
iter:  10 10:46:39  -118.705096  -2.60  -2.04
iter:  11 10:47:35  -118.539606c -2.77  -2.13
iter:  12 10:48:31  -118.547592c -3.14  -2.19
iter:  13 10:49:27  -118.288393c -3.25  -2.22
iter:  14 10:50:24  -118.151429  -3.13  -2.36
iter:  15 10:51:22  -118.048085c -3.06  -2.61
iter:  16 10:52:20  -118.043672c -4.01  -2.93
iter:  17 10:53:17  -118.041769c -4.52  -3.02
iter:  18 10:54:15  -118.037743c -4.59  -3.06
iter:  19 10:55:13  -118.035934c -4.77  -3.20
iter:  20 10:56:10  -118.034486c -4.79  -3.32
iter:  21 10:57:08  -118.034498c -5.36  -3.49
iter:  22 10:58:07  -118.034568c -5.86  -3.54
iter:  23 10:59:06  -118.034517c -5.71  -3.58
iter:  24 11:00:05  -118.034418c -6.01  -3.69
iter:  25 11:01:03  -118.034278c -6.49  -3.68
iter:  26 11:02:01  -118.033912c -6.14  -3.81
iter:  27 11:03:00  -118.033868c -6.22  -3.95
iter:  28 11:03:57  -118.033863c -7.02  -4.14c
iter:  29 11:04:54  -118.033954c -6.51  -4.20c
iter:  30 11:05:52  -118.034004c -7.04  -4.39c
iter:  31 11:06:51  -118.033956c -7.46c -4.41c

Converged after 31 iterations.

Dipole moment: (-3.155796, -0.070690, 0.076164) |e|*Ang

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

Kinetic:       -198.345788
Potential:      +25.583219
External:        +0.000000
XC:             +58.657862
Entropy (-ST):   -2.262001
Local:           -2.798248
--------------------------
Free energy:   -119.164956
Extrapolated:  -118.033956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34257    1.31825
  0   304     -0.33008    1.26106
  0   305     -0.31245    1.17718
  0   306     -0.29140    1.07373

  1   303     -0.33967    1.30515
  1   304     -0.31255    1.17769
  1   305     -0.28091    1.02139
  1   306     -0.23210    0.78098


Fermi level: -0.27663

No gap

Forces in eV/Ang:
  0 Au    0.00613    0.00367   -0.38689
  1 Au    0.12594    0.11922   -0.34861
  2 Pd   -0.26893    0.27237   -0.05422
  3 Pd    0.27986   -0.26624   -0.06134
  4 Au   -0.17168   -0.17602    0.02363
  5 Au   -0.00516    0.00416    0.00005
  6 Pd   -0.16312    0.25017    0.15000
  7 Pd    0.29261   -0.11956    0.30642
  8 Au   -0.02113    0.00269    0.31055
  9 Pd   -0.02775   -0.16585    0.04683
 10 Pd   -0.00342    0.00456    0.11644
 11 Pd    0.09095   -0.09089    0.19409
 12 Pd    0.15385   -0.27701    0.08960
 13 Pd   -0.11184    0.27139   -0.22508
 14 Pd   -0.13633    0.13471    0.00660
 15 Pd   -0.00265   -0.01057    0.00315
 16 Pd   -0.03714   -0.25889    0.00718
 17 Pd   -0.27330    0.12116    0.07958
 18 Pd   -0.13483    0.00038   -0.02092
 19 Pd   -0.03034    0.16895    0.02716
 20 Au   -0.12907    0.01152   -0.45281
 21 Pd   -0.00098   -0.00301    0.10902
 22 Pd   -0.09318    0.09895    0.18439
 23 Pd    0.27740   -0.11594   -0.17363
 24 Pd   -0.27897    0.15657    0.06919
 25 Pd    0.12712   -0.13292    0.01061
 26 Pd    0.00744   -0.00055    0.00859
 27 Pd    0.16311   -0.29086    0.15167
 28 Pd   -0.28719    0.00445    0.04329
 29 Pd    0.02391   -0.00338   -0.21562
 30 Pd    0.02841   -0.04299   -0.14895
 31 Pd    0.00083    0.00284    0.10907
 32 Au   -0.12825   -0.12878   -0.31947
 33 Pd   -0.16256    0.11639   -0.03121
 34 Pd    0.11345   -0.16874   -0.03732
 35 Au    0.16078    0.17734   -0.00789
 36 Pd    0.00717    0.00582   -0.02203
 37 Pd    0.04190    0.28816    0.01298
 38 Pd    0.23952    0.00152    0.16917
 39 Au    0.30886   -0.00132    0.41361
 40 Pd    0.02855    0.03629   -0.17581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988822    0.000367    9.961311    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006250    2.017369    9.965139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961316    2.032684   12.000025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.021643   -0.026624   11.999314    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971041   -0.017602   14.013258    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993141    2.005864   14.010900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971897    2.030464   16.031343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.022917   -0.011956   16.046984    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986096    0.000269   18.052844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990881    1.988862   18.026472    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987867    4.011351   10.011644    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002751    6.007253   10.019409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003594    5.988641   12.014408    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982472    4.038033   11.982940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974576    4.024365   14.011554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993392    6.015285   14.011210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984495    5.990453   16.017060    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.966326    4.023010   16.024300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974726    4.010933   18.019697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990622    6.033237   18.024505    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.980750    4.012046   19.981956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999006   -0.000301   10.010902    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973443    2.015343   10.018439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.026844    1.993853   11.988085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.954865    0.015657   12.012366    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011816   -0.013292   14.011955    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983506    2.005393   14.011754    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015415    1.976362   16.031509    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.954043    0.000445   16.020672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001495   -0.000338   18.000228    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985603    2.001148   18.006894    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999187    4.011179   10.010907    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.969937    6.003464    9.968053    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982848    6.027981   12.002326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994106    3.994021   12.001715    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015182    4.028629   14.010105    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983478    6.016924   14.008692    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003294    6.045158   16.017640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.006713    4.011047   16.033259    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.029990    4.010763   18.063150    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985616    6.019972   18.004208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:08:20  -122.938664  -1.64
iter:   2 11:09:19  -158.485898  -1.29  -1.88
iter:   3 11:10:18  -121.973988  -1.85  -1.44
iter:   4 11:11:18  -118.564371  -2.28  -2.01
iter:   5 11:12:18  -118.330702  -3.08  -2.46
iter:   6 11:13:18  -118.280006c -3.01  -2.60
iter:   7 11:14:16  -118.306613c -3.80  -2.64
iter:   8 11:15:14  -118.205916c -3.68  -2.59
iter:   9 11:16:13  -118.195566c -4.02  -2.92
iter:  10 11:17:14  -118.192781c -4.61  -3.06
iter:  11 11:18:13  -118.190664c -4.88  -3.16
iter:  12 11:19:12  -118.190442c -4.82  -3.29
iter:  13 11:20:11  -118.192542c -4.99  -3.39
iter:  14 11:21:10  -118.191479c -5.55  -3.41
iter:  15 11:22:10  -118.190966c -5.52  -3.48
iter:  16 11:23:10  -118.190364c -5.36  -3.67
iter:  17 11:24:10  -118.190022c -5.70  -3.80
iter:  18 11:25:09  -118.189922c -6.09  -3.85
iter:  19 11:26:08  -118.189688c -6.12  -3.89
iter:  20 11:27:07  -118.189913c -6.77  -3.99
iter:  21 11:28:07  -118.189663c -6.45  -3.94
iter:  22 11:29:06  -118.189677c -6.64  -4.11c
iter:  23 11:30:05  -118.189773c -6.58  -4.19c
iter:  24 11:31:05  -118.189789c -7.15  -4.33c
iter:  25 11:32:04  -118.189844c -6.97  -4.41c
iter:  26 11:33:03  -118.189782c -7.07  -4.52c
iter:  27 11:34:00  -118.189779c -7.19  -4.21c
iter:  28 11:34:59  -118.189752c -7.58c -4.68c

Converged after 28 iterations.

Dipole moment: (-2.618719, 2.377802, 0.079925) |e|*Ang

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

Kinetic:       -202.744846
Potential:      +29.337701
External:        +0.000000
XC:             +59.186269
Entropy (-ST):   -2.273230
Local:           -2.832260
--------------------------
Free energy:   -119.326367
Extrapolated:  -118.189752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34900    1.33053
  0   304     -0.33657    1.27410
  0   305     -0.32146    1.20288
  0   306     -0.29609    1.07871

  1   303     -0.34696    1.32140
  1   304     -0.31142    1.15426
  1   305     -0.28826    1.03972
  1   306     -0.23484    0.77646


Fermi level: -0.28032

No gap

Forces in eV/Ang:
  0 Au   -0.01164   -0.01215   -0.06575
  1 Au    0.02406    0.01541   -0.11525
  2 Pd    0.08155   -0.06966   -0.03284
  3 Pd   -0.06652    0.08435   -0.02998
  4 Au    0.05192    0.03363    0.05300
  5 Au    0.00715   -0.00921   -0.04861
  6 Pd    0.00924   -0.07980    0.00554
  7 Pd   -0.09639    0.00500    0.03183
  8 Au   -0.05839   -0.01386    0.10242
  9 Pd    0.00896   -0.07363   -0.01784
 10 Pd   -0.02004    0.01483   -0.03028
 11 Pd    0.02409   -0.01683    0.01113
 12 Pd   -0.09752    0.05981   -0.07842
 13 Pd    0.05313   -0.08528   -0.00154
 14 Pd   -0.02153   -0.01087   -0.00109
 15 Pd    0.00360    0.00645    0.09125
 16 Pd   -0.00623    0.07098    0.04285
 17 Pd    0.10301    0.00318    0.09001
 18 Pd   -0.10308    0.01301    0.07559
 19 Pd    0.00659    0.07084    0.02425
 20 Au   -0.13088    0.01256   -0.29111
 21 Pd    0.01194   -0.01528   -0.03447
 22 Pd   -0.02338    0.02978    0.00631
 23 Pd   -0.08132    0.05159    0.03025
 24 Pd    0.05969   -0.09582   -0.08958
 25 Pd   -0.02307    0.00445   -0.00428
 26 Pd   -0.00669    0.02197    0.08595
 27 Pd   -0.01736    0.11765    0.00792
 28 Pd    0.09477   -0.01611    0.01372
 29 Pd    0.05467   -0.01721    0.04289
 30 Pd    0.03656   -0.06637   -0.00619
 31 Pd    0.01751    0.01487    0.06533
 32 Au   -0.02230   -0.02305   -0.09774
 33 Pd    0.09172   -0.03872   -0.01522
 34 Pd   -0.04242    0.08829   -0.01635
 35 Au   -0.01446   -0.03420    0.08512
 36 Pd   -0.00906   -0.01927   -0.05947
 37 Pd    0.00362   -0.11187    0.04757
 38 Pd   -0.07912    0.01621    0.05770
 39 Au    0.15698    0.01039    0.10139
 40 Pd    0.03868    0.06468   -0.07341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987753   -0.000788    9.949185    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010461    2.020624    9.948644    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965541    2.029691   11.995977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.019070   -0.022081   11.995446    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973724   -0.016800   14.018870    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993777    2.005008   14.006068    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970459    2.026143   16.034060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017558   -0.013185   16.054574    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.979984   -0.001070   18.067514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991372    1.979145   18.025374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985825    4.012892   10.010315    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006460    6.004266   10.023319    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996119    5.990588   12.007904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986140    4.033473   11.979535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970467    4.025230   14.011541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993712    6.015773   14.020329    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983340    5.993773   16.021425    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.972623    4.025077   16.034401    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962528    4.012232   18.026912    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990839    6.042721   18.027309    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.965871    4.013462   19.946469    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000180   -0.001865   10.009049    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969773    2.019733   10.021730    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022764    1.997308   11.988585    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.956772    0.008389   12.004457    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011358   -0.014770   14.011683    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982948    2.007570   14.020425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016044    1.983860   16.034487    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.959319   -0.001092   16.022661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007277   -0.002098   18.001379    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.989649    1.993927   18.004128    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000940    4.012698   10.018979    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965866    5.999312    9.953720    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989620    6.025812   12.000362    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991527    4.000363   11.999551    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016066    4.027789   14.018455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982681    6.015092   14.002460    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004259    6.038196   16.022557    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.002305    4.012681   16.041440    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.050061    4.011777   18.079206    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989875    6.026927   17.994369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:36:27  -119.193502  -2.61
iter:   2 11:37:28  -130.468094  -1.93  -2.21
iter:   3 11:38:29  -118.888130  -2.40  -1.72
iter:   4 11:39:29  -118.256162  -3.05  -2.39
iter:   5 11:40:29  -118.237435  -3.91  -3.02
iter:   6 11:41:28  -118.232808c -4.28  -3.13
iter:   7 11:42:26  -118.229124c -4.94  -3.22
iter:   8 11:43:25  -118.226366c -4.86  -3.31
iter:   9 11:44:24  -118.225958c -5.25  -3.53
iter:  10 11:45:23  -118.225859c -5.77  -3.64
iter:  11 11:46:21  -118.225834c -5.70  -3.74
iter:  12 11:47:20  -118.227024c -5.90  -3.88
iter:  13 11:48:19  -118.225986c -6.03  -3.69
iter:  14 11:49:17  -118.225799c -6.35  -3.88
iter:  15 11:50:15  -118.225718c -6.47  -4.14c
iter:  16 11:51:13  -118.225677c -6.73  -4.32c
iter:  17 11:52:12  -118.225634c -7.10  -4.36c
iter:  18 11:53:11  -118.225570c -7.04  -4.49c
iter:  19 11:54:09  -118.225613c -7.47c -4.60c

Converged after 19 iterations.

Dipole moment: (-2.274021, 2.924231, 0.077695) |e|*Ang

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

Kinetic:       -203.620116
Potential:      +29.969721
External:        +0.000000
XC:             +59.364464
Entropy (-ST):   -2.271852
Local:           -2.803756
--------------------------
Free energy:   -119.361539
Extrapolated:  -118.225613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35141    1.33100
  0   304     -0.34026    1.28046
  0   305     -0.32395    1.20375
  0   306     -0.29892    1.08131

  1   303     -0.34963    1.32303
  1   304     -0.31249    1.14822
  1   305     -0.28877    1.03071
  1   306     -0.23890    0.78479


Fermi level: -0.28262

No gap

Forces in eV/Ang:
  0 Au   -0.00119   -0.00129   -0.03771
  1 Au    0.00338   -0.00373   -0.07244
  2 Pd    0.03472   -0.05494   -0.02752
  3 Pd   -0.05308    0.03548   -0.03056
  4 Au    0.02110    0.01769   -0.00839
  5 Au   -0.00446    0.01105    0.02337
  6 Pd    0.04284   -0.02230    0.00806
  7 Pd   -0.03717    0.02373    0.00020
  8 Au   -0.02588   -0.00513    0.08517
  9 Pd    0.01549   -0.04877   -0.04029
 10 Pd   -0.00606    0.00082   -0.01865
 11 Pd    0.00812   -0.00075    0.01514
 12 Pd   -0.02313    0.05561   -0.04183
 13 Pd    0.00954   -0.03633    0.03537
 14 Pd    0.01847   -0.01452    0.01539
 15 Pd   -0.00598   -0.00554    0.01306
 16 Pd    0.00585    0.02451    0.02364
 17 Pd    0.03965   -0.02514    0.09513
 18 Pd   -0.10500    0.00308   -0.00709
 19 Pd    0.01442    0.05422   -0.00517
 20 Au   -0.09554    0.00564   -0.15201
 21 Pd    0.00001   -0.00121   -0.01924
 22 Pd   -0.00811    0.01127    0.01389
 23 Pd   -0.03335    0.00835    0.03519
 24 Pd    0.05718   -0.02178   -0.04205
 25 Pd   -0.01379    0.01020    0.01718
 26 Pd    0.00440   -0.00836    0.00483
 27 Pd   -0.03584    0.04379    0.02037
 28 Pd    0.03364   -0.01157   -0.02614
 29 Pd    0.04396   -0.00754    0.02535
 30 Pd    0.02088   -0.05254    0.01923
 31 Pd    0.00704    0.00320    0.02105
 32 Au   -0.00169   -0.00236   -0.08517
 33 Pd    0.02003   -0.01289    0.02124
 34 Pd   -0.01442    0.02048    0.01402
 35 Au   -0.03006   -0.02084    0.02680
 36 Pd    0.00394    0.00778    0.00137
 37 Pd    0.00134   -0.04285    0.03838
 38 Pd   -0.01750    0.00995    0.01535
 39 Au    0.08988    0.00269    0.07253
 40 Pd    0.02264    0.05104   -0.01055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986611   -0.002022    9.936230    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014960    2.024100    9.931020    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970056    2.026493   11.991652    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016322   -0.017228   11.991315    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976590   -0.015943   14.024865    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994458    2.004093   14.000904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.968923    2.021525   16.036962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011832   -0.014498   16.062684    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.973454   -0.002502   18.083188    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991896    1.968763   18.024202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983643    4.014538   10.008895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010422    6.001075   10.027496    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988133    5.992668   12.000956    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990059    4.028601   11.975898    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966076    4.026155   14.011527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994053    6.016295   14.030072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982105    5.997319   16.026089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979350    4.027285   16.045192    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949496    4.013621   18.034620    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991071    6.052853   18.030305    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.949975    4.014974   19.908554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001434   -0.003535   10.007070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965851    2.024423   10.025246    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018406    2.000999   11.989120    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.958809    0.000625   11.996008    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010868   -0.016348   14.011392    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982352    2.009896   14.029689    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016717    1.991872   16.037669    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.964956   -0.002735   16.024786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013455   -0.003978   18.002609    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993971    1.986212   18.001172    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002812    4.014322   10.027603    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961518    5.994876    9.938406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996855    6.023495   11.998264    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988771    4.007139   11.997238    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.017011    4.026893   14.027376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981829    6.013134   13.995802    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005290    6.030758   16.027811    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997595    4.014426   16.050181    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.071504    4.012861   18.096359    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994424    6.034359   17.983857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:55:35  -118.854385  -2.57
iter:   2 11:56:24  -123.216084  -2.29  -2.32
iter:   3 11:57:24  -118.587727  -2.61  -1.91
iter:   4 11:58:28  -118.260994  -3.44  -2.49
iter:   5 11:59:34  -118.252453  -4.07  -3.05
iter:   6 12:00:38  -118.243475c -4.58  -3.06
iter:   7 12:01:39  -118.240838c -4.84  -3.30
iter:   8 12:02:38  -118.239621c -4.99  -3.39
iter:   9 12:03:38  -118.239338c -5.44  -3.56
iter:  10 12:04:34  -118.240272c -5.80  -3.69
iter:  11 12:05:34  -118.239507c -5.75  -3.63
iter:  12 12:06:33  -118.239471c -6.15  -3.87
iter:  13 12:07:34  -118.239340c -6.47  -4.05c
iter:  14 12:08:36  -118.239169c -6.39  -3.96
iter:  15 12:09:37  -118.239082c -6.61  -4.30c
iter:  16 12:10:37  -118.239083c -7.05  -4.49c
iter:  17 12:11:37  -118.239142c -7.26  -4.52c
iter:  18 12:12:37  -118.239125c -7.48c -4.47c

Converged after 18 iterations.

Dipole moment: (-1.894927, 3.507507, 0.076139) |e|*Ang

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

Kinetic:       -204.455761
Potential:      +30.614322
External:        +0.000000
XC:             +59.540059
Entropy (-ST):   -2.269669
Local:           -2.802909
--------------------------
Free energy:   -119.373959
Extrapolated:  -118.239125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35480    1.32836
  0   304     -0.34542    1.28590
  0   305     -0.32824    1.20526
  0   306     -0.30315    1.08258

  1   303     -0.35357    1.32289
  1   304     -0.31511    1.14159
  1   305     -0.29098    1.02192
  1   306     -0.24490    0.79447


Fermi level: -0.28660

No gap

Forces in eV/Ang:
  0 Au    0.00845    0.00859   -0.01242
  1 Au   -0.01753   -0.02281   -0.03600
  2 Pd   -0.00965   -0.04368   -0.02614
  3 Pd   -0.04295   -0.01161   -0.03556
  4 Au   -0.00993    0.00151   -0.07783
  5 Au   -0.01577    0.03373    0.09430
  6 Pd    0.08114    0.03146    0.00696
  7 Pd    0.01666    0.04320   -0.03516
  8 Au    0.01219    0.00544    0.07572
  9 Pd    0.02037   -0.03416   -0.06377
 10 Pd    0.00682   -0.01200   -0.01815
 11 Pd   -0.00833    0.01597    0.00919
 12 Pd    0.04882    0.05478   -0.01129
 13 Pd   -0.03519    0.01065    0.07317
 14 Pd    0.05997   -0.01811    0.02589
 15 Pd   -0.01382   -0.02027   -0.06503
 16 Pd    0.02311   -0.01910   -0.00084
 17 Pd   -0.02004   -0.05409    0.09526
 18 Pd   -0.12320   -0.00773   -0.09959
 19 Pd    0.02079    0.05005   -0.03553
 20 Au   -0.04220   -0.00430    0.01715
 21 Pd   -0.01085    0.01123   -0.01526
 22 Pd    0.00767   -0.00811    0.01132
 23 Pd    0.01333   -0.03540    0.04011
 24 Pd    0.05771    0.04904   -0.00110
 25 Pd   -0.00427    0.01572    0.03133
 26 Pd    0.01460   -0.03796   -0.07881
 27 Pd   -0.05955   -0.02662    0.02900
 28 Pd   -0.02265   -0.00510   -0.07412
 29 Pd    0.02981    0.00352    0.01375
 30 Pd    0.00655   -0.04145    0.05246
 31 Pd   -0.00307   -0.00778   -0.03941
 32 Au    0.02002    0.01970   -0.08352
 33 Pd   -0.05106    0.01443    0.05635
 34 Pd    0.01470   -0.04599    0.04277
 35 Au   -0.04964   -0.00734   -0.03952
 36 Pd    0.01667    0.03591    0.05614
 37 Pd   -0.00556    0.02357    0.02398
 38 Pd    0.04515    0.00170   -0.03686
 39 Au    0.02095   -0.00598    0.04940
 40 Pd    0.00704    0.03930    0.06274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987025   -0.001627    9.930504    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014808    2.023063    9.921272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970865    2.020921   11.987546    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010980   -0.016489   11.986357    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976732   -0.015404   14.019380    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993157    2.007073   14.008297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976412    2.022829   16.038626    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011262   -0.010675   16.062022    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.972300   -0.002486   18.096148    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994099    1.961730   18.017493    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983525    4.013952   10.006546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010995    6.001531   10.029820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989968    5.998928   11.997293    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988073    4.027759   11.981873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970440    4.024649   14.014062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992822    6.014498   14.027208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983945    5.996847   16.027690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979941    4.022716   16.058412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932748    4.013364   18.027638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993210    6.061355   18.027887    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.940142    4.015093   19.896736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000822   -0.003035   10.004805    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965229    2.025277   10.027544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018010    1.998912   11.993333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.965342    0.002560   11.992812    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010213   -0.015314   14.014358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983567    2.007010   14.025296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011037    1.992290   16.041597    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.964903   -0.003833   16.018257    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018605   -0.004310   18.004503    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996165    1.979371   18.005323    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003188    4.014143   10.026801    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961970    5.995266    9.924814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994534    6.024019   12.003053    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989165    4.005152   12.000619    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012404    4.025766   14.026725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983154    6.015949   13.998917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005097    6.030249   16.032061    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000215    4.015224   16.049643    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.081174    4.012666   18.107223    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.996748    6.040889   17.986298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:14:06  -118.417853  -2.93
iter:   2 12:15:04  -121.416639  -2.68  -2.59
iter:   3 12:16:05  -118.293703  -3.06  -1.98
iter:   4 12:17:02  -118.259209  -3.90  -2.92
iter:   5 12:18:02  -118.257086c -4.71  -3.21
iter:   6 12:19:03  -118.253916c -4.89  -3.30
iter:   7 12:20:03  -118.253604c -5.15  -3.55
iter:   8 12:21:02  -118.253449c -5.54  -3.69
iter:   9 12:22:02  -118.253706c -5.95  -3.74
iter:  10 12:23:02  -118.253144c -5.92  -3.72
iter:  11 12:24:02  -118.253026c -6.13  -3.99
iter:  12 12:25:02  -118.253137c -6.36  -4.07c
iter:  13 12:26:01  -118.252954c -6.70  -4.18c
iter:  14 12:27:00  -118.253003c -6.69  -4.32c
iter:  15 12:27:59  -118.252919c -6.92  -4.40c
iter:  16 12:28:58  -118.252961c -7.27  -4.38c
iter:  17 12:29:56  -118.252935c -7.46c -4.53c

Converged after 17 iterations.

Dipole moment: (-1.697361, 3.161570, 0.073126) |e|*Ang

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

Kinetic:       -205.902208
Potential:      +31.817797
External:        +0.000000
XC:             +59.776851
Entropy (-ST):   -2.266563
Local:           -2.812094
--------------------------
Free energy:   -119.386216
Extrapolated:  -118.252935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35749    1.32670
  0   304     -0.34793    1.28335
  0   305     -0.33089    1.20329
  0   306     -0.30624    1.08272

  1   303     -0.35752    1.32685
  1   304     -0.31782    1.13989
  1   305     -0.29364    1.01990
  1   306     -0.24788    0.79407


Fermi level: -0.28966

No gap

Forces in eV/Ang:
  0 Au    0.00162    0.00526   -0.02676
  1 Au   -0.00589   -0.00154    0.00361
  2 Pd    0.01203    0.00572   -0.01646
  3 Pd    0.00635    0.01346   -0.00682
  4 Au    0.01051   -0.00085   -0.02876
  5 Au   -0.01305    0.00106    0.03502
  6 Pd   -0.00096   -0.01138    0.00817
  7 Pd    0.00567   -0.00888   -0.03378
  8 Au    0.01875    0.00846    0.03339
  9 Pd    0.01036   -0.00402    0.00391
 10 Pd    0.00797   -0.00582    0.00589
 11 Pd   -0.00230   -0.00041    0.00332
 12 Pd    0.00772   -0.00670   -0.01034
 13 Pd   -0.03807   -0.00775    0.01148
 14 Pd    0.02736    0.00016    0.00509
 15 Pd   -0.01017   -0.00666   -0.01425
 16 Pd    0.03139    0.01420   -0.00925
 17 Pd   -0.00056    0.00527    0.06007
 18 Pd   -0.04867   -0.00636   -0.04178
 19 Pd    0.01061    0.01600   -0.01509
 20 Au   -0.04251   -0.00857    0.00773
 21 Pd   -0.00056    0.00370    0.00700
 22 Pd    0.00166   -0.00643    0.00307
 23 Pd   -0.01105   -0.03698    0.00760
 24 Pd   -0.00522    0.00601   -0.01045
 25 Pd   -0.01566    0.00672    0.00074
 26 Pd    0.00683   -0.00556   -0.02802
 27 Pd    0.02095   -0.01104    0.01867
 28 Pd    0.00360    0.02539   -0.02804
 29 Pd    0.01868    0.00734    0.01020
 30 Pd   -0.00368   -0.03248    0.02171
 31 Pd   -0.00867   -0.00418   -0.01107
 32 Au    0.00658    0.01080   -0.01907
 33 Pd   -0.00346    0.02782    0.01262
 34 Pd    0.02715    0.00012    0.01962
 35 Au   -0.00440    0.00619    0.00305
 36 Pd    0.00513   -0.00143    0.02351
 37 Pd   -0.01366    0.00591    0.00161
 38 Pd   -0.00871   -0.02473   -0.05112
 39 Au    0.00417   -0.00505    0.02488
 40 Pd   -0.00341    0.02901    0.05641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987170   -0.000975    9.922586    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014738    2.023186    9.915771    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973659    2.019592   11.983185    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009891   -0.013445   11.983190    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.978817   -0.015225   14.014731    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991013    2.007910   14.014553    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978118    2.020712   16.040827    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010890   -0.011123   16.058422    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.973499   -0.001514   18.107587    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996328    1.957229   18.015936    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984249    4.013240   10.006478    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011554    6.001013   10.031740    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990159    6.000106   11.993476    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982681    4.025513   11.984569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974852    4.024419   14.015522    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991054    6.013111   14.026104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988807    5.999414   16.027656    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981246    4.022590   16.072900    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.918498    4.012620   18.020982    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995404    6.067971   18.025554    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.928237    4.014158   19.887521    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000796   -0.002661   10.004820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964569    2.025450   10.029299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015505    1.993608   11.995728    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966805    0.002572   11.988836    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007666   -0.014338   14.015259    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984798    2.005805   14.021666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012596    1.992256   16.046024    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966429   -0.000754   16.012709    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023924   -0.003682   18.006741    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997049    1.971282   18.009116    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002376    4.013782   10.026549    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962253    5.996130    9.915342    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994686    6.027797   12.005868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992728    4.005835   12.004012    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.010631    4.026189   14.028617    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984123    6.016185   14.002004    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003246    6.029616   16.034470    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998844    4.012174   16.043665    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.088482    4.012075   18.117102    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.997749    6.048333   17.993263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:31:23  -118.291629  -3.05
iter:   2 12:32:22  -118.269412  -3.77  -2.93
iter:   3 12:33:19  -118.269282c -4.36  -3.18
iter:   4 12:34:18  -118.280904c -4.55  -3.13
iter:   5 12:35:17  -118.260456c -5.03  -3.02
iter:   6 12:36:16  -118.259346c -5.05  -3.49
iter:   7 12:37:16  -118.259119c -5.43  -3.69
iter:   8 12:38:14  -118.258923c -5.91  -3.81
iter:   9 12:39:10  -118.258928c -5.98  -3.93
iter:  10 12:40:08  -118.259499c -6.05  -4.03c
iter:  11 12:41:07  -118.258813c -6.41  -3.88
iter:  12 12:42:05  -118.258901c -6.77  -4.08c
iter:  13 12:43:05  -118.258875c -6.78  -4.25c
iter:  14 12:44:05  -118.258855c -6.79  -4.41c
iter:  15 12:45:04  -118.258846c -7.15  -4.65c
iter:  16 12:46:01  -118.258876c -7.49c -4.73c

Converged after 16 iterations.

Dipole moment: (-1.537219, 2.728655, 0.071076) |e|*Ang

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

Kinetic:       -207.102556
Potential:      +32.819577
External:        +0.000000
XC:             +59.974047
Entropy (-ST):   -2.264041
Local:           -2.817923
--------------------------
Free energy:   -119.390896
Extrapolated:  -118.258876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36028    1.32870
  0   304     -0.34947    1.27964
  0   305     -0.33333    1.20370
  0   306     -0.30881    1.08382

  1   303     -0.36077    1.33085
  1   304     -0.31986    1.13838
  1   305     -0.29662    1.02307
  1   306     -0.24954    0.79080


Fermi level: -0.29201

No gap

Forces in eV/Ang:
  0 Au    0.00316    0.00204   -0.01793
  1 Au    0.00265    0.00409    0.01200
  2 Pd    0.00506    0.00142   -0.00050
  3 Pd    0.00090    0.00456    0.00179
  4 Au   -0.00419   -0.00400   -0.01682
  5 Au    0.00733    0.01031    0.01556
  6 Pd   -0.01682   -0.01747    0.00523
  7 Pd    0.00966   -0.00350   -0.00288
  8 Au    0.02116    0.00190   -0.00264
  9 Pd    0.00501   -0.00342    0.01743
 10 Pd    0.00035   -0.00128   -0.00188
 11 Pd    0.00108   -0.00232    0.00085
 12 Pd   -0.00499   -0.00061   -0.00212
 13 Pd    0.00793   -0.00516   -0.00055
 14 Pd    0.00910    0.00099    0.01443
 15 Pd    0.00386   -0.00560   -0.00747
 16 Pd   -0.01346    0.01553    0.00747
 17 Pd    0.00363    0.00215    0.01467
 18 Pd   -0.01525    0.00128   -0.01726
 19 Pd    0.00417   -0.00203    0.01121
 20 Au   -0.03667   -0.00318   -0.00021
 21 Pd   -0.00201    0.00082   -0.00100
 22 Pd   -0.00272    0.00144    0.00138
 23 Pd   -0.00842    0.00932    0.00241
 24 Pd   -0.00103   -0.00745    0.00544
 25 Pd   -0.00356   -0.00089    0.00062
 26 Pd    0.00631   -0.00022   -0.02073
 27 Pd    0.01763   -0.00673    0.00036
 28 Pd    0.01318   -0.00427    0.00175
 29 Pd    0.00103    0.00217   -0.00133
 30 Pd   -0.00357   -0.01001    0.01076
 31 Pd   -0.00360   -0.00159    0.01992
 32 Au   -0.00198   -0.00314    0.01747
 33 Pd    0.00384   -0.00453   -0.00196
 34 Pd   -0.00388    0.00531    0.00013
 35 Au   -0.01105   -0.00383   -0.01079
 36 Pd    0.00636    0.00481    0.00835
 37 Pd    0.01488    0.01074    0.00304
 38 Pd   -0.00861    0.00255   -0.00540
 39 Au    0.00110    0.00127    0.00111
 40 Pd   -0.00186    0.00836    0.00570

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.954    18.954   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.620   105.620   1.3% ||
Hamiltonian:                                14.181     0.075   0.0% |
 Atomic:                                     2.651     1.258   0.0% |
  XC Correction:                             1.394     1.394   0.0% |
 Calculate atomic Hamiltonians:              7.359     7.359   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 4.028     4.028   0.1% |
LCAO initialization:                        77.451     0.427   0.0% |
 LCAO eigensolver:                           6.857     0.001   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.326     0.326   0.0% |
  Potential matrix:                          6.398     6.398   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              68.425    68.425   0.9% |
 Set positions (LCAO WFS):                   1.742     0.341   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.952     0.952   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.533     0.533   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                7576.851   214.623   2.7% ||
 Davidson:                                6569.163  1419.809  18.1% |------|
  Apply H:                                 529.597   519.709   6.6% |--|
   HMM T:                                    9.889     9.889   0.1% |
  Subspace diag:                          1093.983     0.037   0.0% |
   calc_h_matrix:                          749.160   213.542   2.7% ||
    Apply H:                               535.618   525.125   6.7% |--|
     HMM T:                                 10.493    10.493   0.1% |
   diagonalize:                             19.445    19.445   0.2% |
   rotate_psi:                             325.341   325.341   4.2% |-|
  calc. matrices:                         2382.766  1329.959  17.0% |------|
   Apply H:                               1052.806  1033.239  13.2% |----|
    HMM T:                                  19.568    19.568   0.2% |
  diagonalize:                             498.516   498.516   6.4% |--|
  rotate_psi:                              644.493   644.493   8.2% |--|
 Density:                                  466.668     0.007   0.0% |
  Atomic density matrices:                   1.749     1.749   0.0% |
  Mix:                                     174.574   174.574   2.2% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          290.206   290.199   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              297.418     1.519   0.0% |
  Atomic:                                   61.122    32.987   0.4% |
   XC Correction:                           28.135    28.135   0.4% |
  Calculate atomic Hamiltonians:           152.154   152.154   1.9% ||
  Communicate:                               0.166     0.166   0.0% |
  Poisson:                                   1.319     1.319   0.0% |
  XC 3D grid:                               81.140    81.140   1.0% |
 Orthonormalize:                            28.978     0.003   0.0% |
  calc_s_matrix:                             5.071     5.071   0.1% |
  inverse-cholesky:                          0.467     0.467   0.0% |
  projections:                              15.590    15.590   0.2% |
  rotate_psi_s:                              7.847     7.847   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.643    41.643   0.5% |
-------------------------------------------------------------------
Total:                                              7835.275 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:46:20 2023
