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

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 10:30:13 2023
Arch:   x86_64
Pid:    2800
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: 183.56 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   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 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     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 Au     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 Au     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 Au     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 Au     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 Au     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 Au     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 Pd     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 Pd     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 Pd     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 10:32:52  -153.306740
iter:   2 10:33:51  -145.215924  -1.24  -1.20
iter:   3 10:34:51  -154.720530  -1.46  -1.26
iter:   4 10:35:50  -137.292191  -1.52  -1.22
iter:   5 10:36:51  -126.509402  -0.69  -1.32
iter:   6 10:37:51  -122.780399  -1.62  -1.65
iter:   7 10:38:52  -120.370309  -2.14  -1.78
iter:   8 10:39:52  -120.149537  -1.81  -1.85
iter:   9 10:40:51  -118.588369  -2.57  -1.95
iter:  10 10:41:50  -118.411272  -2.75  -2.04
iter:  11 10:42:51  -118.192380  -2.87  -2.10
iter:  12 10:43:51  -117.962235  -3.21  -2.21
iter:  13 10:44:50  -117.849044  -2.86  -2.31
iter:  14 10:45:50  -117.792603c -3.29  -2.53
iter:  15 10:46:50  -117.755715c -3.71  -2.67
iter:  16 10:47:50  -117.747404c -4.12  -2.79
iter:  17 10:48:50  -117.735083c -4.01  -2.84
iter:  18 10:49:50  -117.734184c -4.25  -3.09
iter:  19 10:50:50  -117.732998c -4.82  -3.21
iter:  20 10:51:52  -117.732418c -5.23  -3.35
iter:  21 10:52:51  -117.732321c -5.28  -3.51
iter:  22 10:53:52  -117.732539c -5.68  -3.59
iter:  23 10:54:51  -117.732110c -5.95  -3.65
iter:  24 10:55:51  -117.731903c -5.88  -3.70
iter:  25 10:56:51  -117.732046c -6.68  -3.76
iter:  26 10:57:51  -117.731738c -5.86  -3.79
iter:  27 10:58:49  -117.731742c -6.26  -3.81
iter:  28 10:59:50  -117.731802c -6.60  -4.01c
iter:  29 11:00:50  -117.731904c -6.59  -4.02c
iter:  30 11:01:50  -117.731973c -6.84  -4.29c
iter:  31 11:02:50  -117.731919c -7.15  -4.38c
iter:  32 11:03:49  -117.732037c -7.00  -4.41c
iter:  33 11:04:49  -117.731995c -7.44c -4.54c

Converged after 33 iterations.

Dipole moment: (-1.897313, 0.055998, 0.062614) |e|*Ang

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

Kinetic:       -194.684516
Potential:      +23.060295
External:        +0.000000
XC:             +57.809367
Entropy (-ST):   -2.200379
Local:           -2.816951
--------------------------
Free energy:   -118.832184
Extrapolated:  -117.731995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37051    1.48679
  0   304     -0.34459    1.38186
  0   305     -0.30643    1.20837
  0   306     -0.28321    1.09507

  1   303     -0.31342    1.24152
  1   304     -0.30145    1.18440
  1   305     -0.27414    1.04993
  1   306     -0.19955    0.68784


Fermi level: -0.26414

No gap

Forces in eV/Ang:
  0 Au    0.00690    0.00526   -0.31206
  1 Pd   -0.00322    0.04101    0.02436
  2 Pd   -0.12045    0.05620    0.05571
  3 Pd   -0.00404    0.00096    0.17670
  4 Pd   -0.12486    0.12628   -0.27843
  5 Pd   -0.11941   -0.03413   -0.12337
  6 Pd   -0.15044    0.10204    0.02059
  7 Au   -0.22420    0.17686   -0.15687
  8 Pd   -0.24538    0.23808    0.06537
  9 Pd   -0.20545    0.07766    0.25431
 10 Pd   -0.12814   -0.00531    0.11809
 11 Pd    0.00690   -0.04158    0.02694
 12 Pd   -0.12414   -0.04681    0.05838
 13 Au   -0.00171   -0.00511   -0.14139
 14 Pd   -0.11417   -0.13127    0.00078
 15 Pd    0.13689    0.00861   -0.14651
 16 Au   -0.40248   -0.15454   -0.09079
 17 Pd   -0.00582   -0.15899   -0.11117
 18 Pd   -0.18920   -0.22231    0.10618
 19 Au    0.06364   -0.00932    0.77948
 20 Au    0.00366   -0.10057   -0.46017
 21 Au   -0.00471   -0.00813   -0.30941
 22 Pd    0.00216    0.17828    0.14446
 23 Pd    0.12385    0.04835    0.05917
 24 Pd    0.00347    0.00124    0.17869
 25 Pd    0.12463   -0.13019   -0.29322
 26 Pd    0.13460   -0.01276   -0.11980
 27 Au    0.20927    0.37473   -0.10288
 28 Pd    0.15792   -0.00147   -0.07892
 29 Au    0.33750   -0.05432    0.66425
 30 Pd    0.20148    0.02961   -0.07221
 31 Pd    0.12890    0.01038    0.11758
 32 Pd   -0.00719   -0.18029    0.14282
 33 Pd    0.12195   -0.05652    0.05284
 34 Pd    0.00732    0.00082   -0.03437
 35 Pd    0.10634    0.13975   -0.03284
 36 Pd   -0.12916    0.00718   -0.13613
 37 Pd    0.29362   -0.25602   -0.22260
 38 Pd    0.00236    0.00264    0.16444
 39 Pd    0.20007    0.01818    0.11608
 40 Pd   -0.05744   -0.03370   -0.07505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988899    0.000526    9.968794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993335    2.009548   10.002436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976164    2.011067   12.011018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993253    0.000096   12.023117    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975723    0.012628   13.983051    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981716    2.002035   13.998558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973166    2.015652   16.018401    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971236    0.017686   16.000656    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963671    0.023808   18.028327    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973111    2.013214   18.047221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975396    4.010363   10.011809    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994346    6.012184   10.002694    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975795    6.011661   12.011285    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993485    4.010383   11.991309    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976792    3.997768   14.010973    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007346    6.017203   13.996243    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.947961    6.000888   16.007263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993075    3.994996   16.005225    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969289    3.988664   18.032408    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.000020    6.015410   18.099737    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994022    4.000838   19.981220    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998633   -0.000813    9.969059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982977    2.023275   10.014446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011489    2.010282   12.011365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983108    0.000124   12.023316    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011566   -0.013019   13.981572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996222    2.004171   13.998914    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.020031    2.042920   16.006054    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998553   -0.000147   16.008450    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.032854   -0.005432   18.088214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002909    2.008408   18.014568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011994    4.011933   10.011758    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982043    5.998313   10.014282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011299    6.010690   12.010731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983494    4.010976   12.002011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009738    4.024870   14.007611    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969845    6.017061   13.997281    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028466    5.990740   15.994082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982998    4.011159   16.032786    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.019111    4.012713   18.033397    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.977018    6.012972   18.014285    ( 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 11:06:16  -122.788312  -1.57
iter:   2 11:07:15  -146.382701  -1.45  -1.92
iter:   3 11:08:15  -120.001938  -2.06  -1.51
iter:   4 11:09:15  -118.401777  -2.40  -2.09
iter:   5 11:10:13  -118.172160  -3.16  -2.37
iter:   6 11:11:13  -118.090975  -3.13  -2.44
iter:   7 11:12:12  -117.955542c -3.64  -2.54
iter:   8 11:13:13  -117.922608c -3.59  -2.76
iter:   9 11:14:12  -117.920259c -4.23  -3.00
iter:  10 11:15:08  -117.916600c -4.72  -3.08
iter:  11 11:16:04  -117.916964c -4.85  -3.18
iter:  12 11:17:01  -117.915040c -4.71  -3.26
iter:  13 11:17:56  -117.915808c -5.36  -3.46
iter:  14 11:18:52  -117.914675c -5.50  -3.40
iter:  15 11:19:48  -117.913779c -5.23  -3.59
iter:  16 11:20:45  -117.914088c -5.55  -3.89
iter:  17 11:21:43  -117.913829c -6.23  -3.92
iter:  18 11:22:40  -117.913919c -6.59  -4.00
iter:  19 11:23:36  -117.914083c -6.52  -4.06c
iter:  20 11:24:32  -117.913900c -6.54  -4.04c
iter:  21 11:25:29  -117.913944c -6.79  -4.13c
iter:  22 11:26:27  -117.913906c -7.08  -4.30c
iter:  23 11:27:26  -117.913931c -7.04  -4.38c
iter:  24 11:28:25  -117.913858c -7.18  -4.45c
iter:  25 11:29:23  -117.913851c -7.52c -4.52c

Converged after 25 iterations.

Dipole moment: (-0.042943, -1.547330, 0.063241) |e|*Ang

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

Kinetic:       -199.235695
Potential:      +26.720318
External:        +0.000000
XC:             +58.584055
Entropy (-ST):   -2.205193
Local:           -2.879933
--------------------------
Free energy:   -119.016448
Extrapolated:  -117.913851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37371    1.48948
  0   304     -0.35111    1.39893
  0   305     -0.30778    1.20286
  0   306     -0.28492    1.09116

  1   303     -0.31154    1.22082
  1   304     -0.29930    1.16190
  1   305     -0.27762    1.05487
  1   306     -0.20474    0.70002


Fermi level: -0.26664

No gap

Forces in eV/Ang:
  0 Au   -0.01551    0.00249   -0.11181
  1 Pd   -0.00005   -0.01363    0.05262
  2 Pd   -0.01419   -0.01219   -0.09223
  3 Pd   -0.00613    0.00315   -0.07257
  4 Pd   -0.02617   -0.03573   -0.06660
  5 Pd    0.02852    0.01885   -0.06423
  6 Pd   -0.03870    0.05182   -0.03517
  7 Au    0.11714   -0.10092    0.19748
  8 Pd   -0.07460    0.04698   -0.00530
  9 Pd   -0.00657   -0.15336   -0.02494
 10 Pd   -0.06731   -0.00241    0.04045
 11 Pd    0.00179    0.01308    0.05515
 12 Pd   -0.01763    0.01390    0.00963
 13 Au   -0.00611   -0.00795   -0.01190
 14 Pd   -0.02183   -0.00350   -0.02114
 15 Pd   -0.04430   -0.01378    0.04559
 16 Au    0.17576   -0.02234    0.05237
 17 Pd   -0.06569    0.09735    0.05388
 18 Pd   -0.11908   -0.03923    0.02245
 19 Au   -0.02097    0.29403    0.03379
 20 Au    0.00689   -0.16354   -0.06444
 21 Au    0.01605   -0.00235   -0.10841
 22 Pd   -0.00049    0.04458    0.07901
 23 Pd    0.01932   -0.01189    0.00892
 24 Pd    0.00444    0.00334   -0.14330
 25 Pd    0.00592    0.05232    0.05045
 26 Pd   -0.00384    0.02622   -0.02288
 27 Au   -0.01892   -0.16013    0.04801
 28 Pd   -0.09834    0.06458   -0.04451
 29 Au    0.06169    0.04194    0.12401
 30 Pd    0.05325   -0.01821    0.01127
 31 Pd    0.06784    0.00364    0.04167
 32 Pd   -0.00085   -0.04552    0.07771
 33 Pd    0.01834    0.01165   -0.09984
 34 Pd    0.00680   -0.00350    0.04913
 35 Pd    0.02375   -0.00687   -0.10379
 36 Pd    0.01456   -0.02781   -0.09160
 37 Pd   -0.10040    0.08748    0.07937
 38 Pd    0.03378   -0.02812    0.02818
 39 Pd    0.13549    0.00242    0.05228
 40 Pd   -0.01883   -0.00424    0.02789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987433    0.000862    9.952499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993279    2.008813   10.008165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972816    2.010720   12.002535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992567    0.000431   12.018546    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971088    0.010999   13.971881    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982721    2.003408   13.990083    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966854    2.022529   16.015156    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.979580    0.010239   16.018224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.952211    0.032348   18.028824    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969191    1.998871   18.048715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.966533    4.010034   10.017786    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994637    6.012853   10.008720    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972039    6.012332   12.013187    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992838    4.009496   11.987862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972768    3.995334   14.008838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005015    6.015940   13.998553    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.959435    5.996173   16.011143    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986312    4.002364   16.008935    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954202    3.981160   18.036368    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.998898    6.045118   18.115510    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994780    3.982640   19.967390    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000188   -0.001180    9.953152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982961    2.030624   10.024756    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015411    2.009841   12.013207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983614    0.000482   12.011595    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014141   -0.009768   13.982052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997963    2.006632   13.994694    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.021423    2.032594   16.009301    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991069    0.006387   16.002682    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.044461   -0.002034   18.111324    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011506    2.007028   18.014570    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.020924    4.012467   10.017851    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981842    5.990836   10.024434    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015092    6.010978   12.001431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984301    4.010634   12.006455    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013834    4.026385   13.996553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969279    6.014350   13.985825    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022921    5.995569   15.998616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986465    4.008345   16.038251    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036036    4.013247   18.040544    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974197    6.012008   18.015928    ( 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 11:30:49  -119.761984  -2.40
iter:   2 11:31:47  -137.958248  -1.65  -2.08
iter:   3 11:32:45  -119.665802  -2.26  -1.60
iter:   4 11:33:41  -118.049341  -2.73  -2.20
iter:   5 11:34:38  -117.971989  -3.50  -2.77
iter:   6 11:35:34  -117.960045c -4.06  -3.02
iter:   7 11:36:32  -117.962306c -4.64  -3.21
iter:   8 11:37:31  -117.955193c -4.76  -3.15
iter:   9 11:38:34  -117.955234c -4.99  -3.41
iter:  10 11:39:32  -117.954536c -5.54  -3.51
iter:  11 11:40:30  -117.954084c -5.50  -3.60
iter:  12 11:41:27  -117.954205c -5.70  -3.79
iter:  13 11:42:26  -117.954191c -6.07  -3.92
iter:  14 11:43:24  -117.954450c -6.10  -3.84
iter:  15 11:44:22  -117.953946c -6.44  -3.98
iter:  16 11:45:20  -117.953952c -6.51  -4.16c
iter:  17 11:46:19  -117.953891c -6.59  -4.28c
iter:  18 11:47:16  -117.953819c -6.84  -4.29c
iter:  19 11:48:13  -117.953806c -7.30  -4.47c
iter:  20 11:49:10  -117.953731c -7.10  -4.56c
iter:  21 11:50:08  -117.953789c -7.83c -4.54c

Converged after 21 iterations.

Dipole moment: (0.473273, -2.148531, 0.060046) |e|*Ang

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

Kinetic:       -201.468137
Potential:      +28.563532
External:        +0.000000
XC:             +58.898728
Entropy (-ST):   -2.202584
Local:           -2.846620
--------------------------
Free energy:   -119.055081
Extrapolated:  -117.953789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37832    1.49179
  0   304     -0.35620    1.40349
  0   305     -0.31312    1.20927
  0   306     -0.28778    1.08548

  1   303     -0.31430    1.21488
  1   304     -0.30186    1.15483
  1   305     -0.28070    1.05025
  1   306     -0.20957    0.70381


Fermi level: -0.27064

No gap

Forces in eV/Ang:
  0 Au   -0.01205   -0.01147   -0.07542
  1 Pd    0.01213   -0.01321    0.02460
  2 Pd    0.01341   -0.02988   -0.04627
  3 Pd    0.00949   -0.01116   -0.05844
  4 Pd    0.02727   -0.01455    0.03830
  5 Pd    0.00697   -0.02350    0.03040
  6 Pd    0.05150   -0.03672   -0.06463
  7 Au    0.01742    0.00272    0.03210
  8 Pd   -0.08514    0.01989   -0.02382
  9 Pd    0.00097   -0.08036   -0.05254
 10 Pd   -0.02747    0.01035    0.00990
 11 Pd   -0.01096    0.01079    0.03301
 12 Pd    0.02582    0.02074   -0.01991
 13 Au   -0.01095    0.01532    0.00676
 14 Pd    0.00536    0.00735   -0.02246
 15 Pd   -0.00408    0.01426   -0.00836
 16 Au    0.02624    0.05053    0.03591
 17 Pd    0.03913    0.00943    0.09012
 18 Pd   -0.01016    0.01215    0.04051
 19 Au   -0.01847    0.07385    0.09007
 20 Au    0.00610   -0.08750   -0.09688
 21 Au    0.01251    0.01204   -0.06653
 22 Pd   -0.01320    0.01351    0.01836
 23 Pd   -0.00564   -0.04044   -0.01922
 24 Pd   -0.01492    0.00780   -0.10815
 25 Pd   -0.02255    0.00416    0.00302
 26 Pd   -0.01379    0.00634   -0.01655
 27 Au   -0.06967   -0.00845    0.03017
 28 Pd   -0.00383   -0.04197   -0.03589
 29 Au    0.08146    0.05161    0.10361
 30 Pd    0.00503   -0.01846    0.03513
 31 Pd    0.02736   -0.01084    0.00984
 32 Pd    0.01418   -0.01288    0.01548
 33 Pd   -0.03316    0.05065   -0.03422
 34 Pd    0.01112   -0.00898    0.04959
 35 Pd   -0.00894   -0.01154    0.02049
 36 Pd    0.01111    0.00240    0.02455
 37 Pd   -0.02510    0.01399    0.05012
 38 Pd   -0.03874    0.02691   -0.04210
 39 Pd    0.02173    0.00402    0.00329
 40 Pd    0.01502    0.01851   -0.00730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985012   -0.000619    9.931556    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995005    2.006800   10.014680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972365    2.006557   11.992059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993597   -0.001035   12.008977    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972017    0.008928   13.970257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983429    2.000405   13.989632    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970350    2.021146   16.004281    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984649    0.008233   16.030323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.932613    0.040949   18.026014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966081    1.980738   18.043442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957400    4.011355   10.022894    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993220    6.014477   10.016625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973183    6.015376   12.011578    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.990914    4.011275   11.986252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970857    3.994365   14.004531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.004209    6.017476   13.997466    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.966111    6.000267   16.017657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988744    4.006227   16.023160    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944200    3.977849   18.044905    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996082    6.070144   18.141457    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996061    3.960422   19.943508    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.002734    0.000349    9.933713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981038    2.037322   10.033360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017298    2.004037   12.011676    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981698    0.001804   11.991330    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012910   -0.008462   13.980772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997680    2.008657   13.989447    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013296    2.028886   16.014590    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987960    0.003382   15.994132    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.064204    0.006787   18.142012    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017718    2.003861   18.019228    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030077    4.011207   10.023002    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983772    5.984156   10.032532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012878    6.018148   11.992305    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986364    4.009161   12.015616    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015204    4.026355   13.994013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969771    6.013445   13.983000    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.018537    5.998233   16.006645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982483    4.010945   16.035817    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048685    4.014213   18.045235    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974654    6.014027   18.015152    ( 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 11:51:36  -118.869838  -2.47
iter:   2 11:52:34  -127.767664  -1.98  -2.23
iter:   3 11:53:33  -118.648713  -2.49  -1.77
iter:   4 11:54:32  -118.021016  -3.10  -2.37
iter:   5 11:55:29  -117.989238  -3.77  -2.91
iter:   6 11:56:27  -117.985106c -4.30  -3.08
iter:   7 11:57:24  -117.979945c -4.97  -3.21
iter:   8 11:58:22  -117.978423c -4.74  -3.35
iter:   9 11:59:21  -117.978387c -5.27  -3.54
iter:  10 12:00:20  -117.977689c -5.55  -3.62
iter:  11 12:01:17  -117.977864c -5.69  -3.81
iter:  12 12:02:15  -117.977551c -6.07  -3.88
iter:  13 12:03:13  -117.978130c -6.15  -3.99
iter:  14 12:04:12  -117.977427c -6.33  -3.89
iter:  15 12:05:10  -117.977385c -6.41  -4.10c
iter:  16 12:06:09  -117.977379c -6.78  -4.42c
iter:  17 12:07:08  -117.977367c -7.19  -4.49c
iter:  18 12:08:06  -117.977410c -7.33  -4.54c
iter:  19 12:09:06  -117.977358c -7.46c -4.58c

Converged after 19 iterations.

Dipole moment: (0.809536, -2.651389, 0.055983) |e|*Ang

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

Kinetic:       -203.061479
Potential:      +29.831518
External:        +0.000000
XC:             +59.196227
Entropy (-ST):   -2.198492
Local:           -2.844378
--------------------------
Free energy:   -119.076603
Extrapolated:  -117.977358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38264    1.48832
  0   304     -0.36391    1.41383
  0   305     -0.32181    1.22577
  0   306     -0.29222    1.08157

  1   303     -0.31967    1.21559
  1   304     -0.30680    1.15342
  1   305     -0.28436    1.04245
  1   306     -0.21412    0.70073


Fermi level: -0.27587

No gap

Forces in eV/Ang:
  0 Au   -0.00385   -0.00803   -0.04261
  1 Pd    0.01020   -0.00068   -0.01189
  2 Pd    0.03438   -0.04193    0.01620
  3 Pd   -0.00671    0.00646   -0.02420
  4 Pd    0.01759   -0.00298    0.01570
  5 Pd    0.00195   -0.00324    0.01558
  6 Pd    0.01077   -0.00450   -0.01285
  7 Au    0.00947   -0.02732   -0.01768
  8 Pd   -0.02974   -0.01293   -0.00807
  9 Pd   -0.00436   -0.04438   -0.03075
 10 Pd    0.01399    0.00785   -0.01451
 11 Pd   -0.00878    0.00290   -0.02324
 12 Pd    0.01240    0.03551   -0.01038
 13 Au    0.01591   -0.01394    0.02904
 14 Pd    0.04949    0.02598    0.02891
 15 Pd    0.01150    0.00687    0.00891
 16 Au    0.00058   -0.00726    0.01728
 17 Pd    0.01328    0.01885    0.06182
 18 Pd    0.01604    0.02458   -0.02854
 19 Au   -0.00175    0.00686    0.05501
 20 Au    0.01405   -0.04236   -0.02947
 21 Au    0.00259    0.00637   -0.04998
 22 Pd   -0.00807   -0.00411   -0.04460
 23 Pd   -0.03896   -0.01337   -0.00880
 24 Pd    0.00910   -0.01148    0.00606
 25 Pd   -0.00955   -0.01664   -0.00246
 26 Pd   -0.02362   -0.04006    0.01170
 27 Au    0.01754    0.01629    0.01975
 28 Pd   -0.02256   -0.00776   -0.00663
 29 Au    0.03703    0.02411    0.03847
 30 Pd   -0.02651    0.02879   -0.01305
 31 Pd   -0.01485   -0.00682    0.00250
 32 Pd    0.00756    0.00462   -0.03080
 33 Pd   -0.01454    0.01969    0.02564
 34 Pd   -0.01424    0.01440    0.02383
 35 Pd   -0.05057    0.00018    0.04093
 36 Pd   -0.00254    0.03580    0.02634
 37 Pd   -0.02029    0.01822    0.04335
 38 Pd   -0.00109   -0.00190   -0.02952
 39 Pd   -0.01866    0.00267   -0.01622
 40 Pd    0.02250    0.01065    0.00086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.983651   -0.002008    9.917857    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996784    2.006086   10.015733    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976159    1.999971   11.990141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992898   -0.000538   12.002689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973806    0.007812   13.970078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983959    1.999365   13.990226    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971680    2.021255   15.999232    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988350    0.003141   16.033768    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.921693    0.042948   18.024321    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.964001    1.968046   18.038383    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955404    4.012677   10.023315    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991746    6.015366   10.016621    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974484    6.020881   12.010107    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992370    4.009806   11.989016    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976127    3.997057   14.006822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005215    6.018598   13.998598    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.969457    5.999647   16.022172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990123    4.010714   16.035490    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.941292    3.978940   18.044118    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994968    6.082098   18.158269    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.998344    3.946241   19.931017    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003979    0.001529    9.919516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.979472    2.039753   10.031458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013380    2.000705   12.010424    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982444    0.000720   11.985060    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011782   -0.009864   13.980031    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994860    2.004348   13.988881    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013711    2.028683   16.018998    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983175    0.002530   15.990093    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.076180    0.012754   18.158963    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017303    2.006567   18.018742    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031977    4.010067   10.025663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985238    5.981776   10.032263    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011015    6.022640   11.991853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985189    4.010588   12.021801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009656    4.026664   13.997009    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969424    6.017459   13.983912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014061    6.001893   16.014982    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981786    4.010983   16.032216    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052238    4.014905   18.045493    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.977256    6.015793   18.015258    ( 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 12:10:33  -118.046065  -3.01
iter:   2 12:11:32  -118.057753  -3.46  -2.79
iter:   3 12:12:33  -118.081136c -3.86  -2.85
iter:   4 12:13:33  -117.989540c -4.35  -2.70
iter:   5 12:14:32  -117.987340c -5.19  -3.37
iter:   6 12:15:31  -117.986343c -5.10  -3.47
iter:   7 12:16:31  -117.986085c -5.42  -3.63
iter:   8 12:17:30  -117.986046c -5.87  -3.80
iter:   9 12:18:29  -117.986353c -5.93  -3.91
iter:  10 12:19:28  -117.986117c -6.15  -4.00
iter:  11 12:20:26  -117.986259c -6.34  -3.91
iter:  12 12:21:25  -117.986211c -6.90  -4.16c
iter:  13 12:22:25  -117.986073c -6.74  -4.25c
iter:  14 12:23:24  -117.986012c -6.85  -4.44c
iter:  15 12:24:23  -117.985973c -7.19  -4.58c
iter:  16 12:25:22  -117.986103c -7.28  -4.61c
iter:  17 12:26:21  -117.985977c -7.64c -4.50c

Converged after 17 iterations.

Dipole moment: (0.809489, -2.582057, 0.054800) |e|*Ang

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

Kinetic:       -204.369390
Potential:      +30.906856
External:        +0.000000
XC:             +59.414709
Entropy (-ST):   -2.195707
Local:           -2.840299
--------------------------
Free energy:   -119.083831
Extrapolated:  -117.985977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38436    1.48512
  0   304     -0.36777    1.41920
  0   305     -0.32637    1.23525
  0   306     -0.29479    1.08166

  1   303     -0.32262    1.21745
  1   304     -0.31031    1.15806
  1   305     -0.28666    1.04116
  1   306     -0.21534    0.69465


Fermi level: -0.27843

No gap

Forces in eV/Ang:
  0 Au   -0.00339    0.00308   -0.01777
  1 Pd    0.00070    0.00687   -0.02610
  2 Pd   -0.00133   -0.00130    0.01659
  3 Pd    0.00236   -0.00309   -0.00850
  4 Pd    0.01527   -0.00310    0.02522
  5 Pd    0.00656   -0.00949    0.03673
  6 Pd    0.00297   -0.01366    0.00271
  7 Au   -0.00304   -0.00857   -0.02335
  8 Pd   -0.00528   -0.01309   -0.01030
  9 Pd   -0.00713   -0.02511   -0.01696
 10 Pd    0.02582   -0.00236    0.01071
 11 Pd    0.00232   -0.00943   -0.02130
 12 Pd    0.01141    0.00230   -0.00357
 13 Au   -0.00616    0.00672    0.00292
 14 Pd    0.02186    0.01021    0.01066
 15 Pd    0.00532    0.00733    0.00423
 16 Au   -0.01686    0.00780   -0.00255
 17 Pd    0.01479   -0.00118    0.03147
 18 Pd    0.02318    0.01034   -0.02684
 19 Au    0.00706   -0.00572    0.03593
 20 Au    0.00956   -0.02372   -0.00001
 21 Au    0.00360   -0.00525   -0.01442
 22 Pd    0.00190   -0.00572   -0.02294
 23 Pd   -0.00464   -0.01187   -0.00473
 24 Pd   -0.00132    0.00217    0.01043
 25 Pd   -0.01782   -0.00563   -0.00250
 26 Pd   -0.00501   -0.01134   -0.00559
 27 Au   -0.00069    0.00863   -0.00452
 28 Pd    0.00077   -0.00893    0.01128
 29 Au    0.00327    0.00279    0.00969
 30 Pd   -0.00915    0.03855   -0.01338
 31 Pd   -0.02390    0.00474    0.00715
 32 Pd   -0.00668    0.00692   -0.02683
 33 Pd   -0.00670    0.00580    0.01071
 34 Pd    0.00141   -0.00308    0.01618
 35 Pd   -0.02201    0.00862    0.04194
 36 Pd   -0.00573    0.01008    0.02933
 37 Pd    0.00706    0.00276    0.02784
 38 Pd    0.00033    0.01441   -0.02860
 39 Pd   -0.01719    0.00939   -0.01599
 40 Pd    0.01014   -0.00147    0.00054

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.839    14.839   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.015    89.015   1.3% ||
Hamiltonian:                                12.186     0.062   0.0% |
 Atomic:                                     2.015     0.892   0.0% |
  XC Correction:                             1.123     1.123   0.0% |
 Calculate atomic Hamiltonians:              6.609     6.609   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.435     3.435   0.0% |
LCAO initialization:                        87.452     0.472   0.0% |
 LCAO eigensolver:                           7.879     0.001   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.375     0.375   0.0% |
  Potential matrix:                          7.348     7.348   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              77.156    77.156   1.1% |
 Set positions (LCAO WFS):                   1.944     0.390   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.057     1.057   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.624     0.624   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6745.924   205.591   2.9% ||
 Davidson:                                5806.923  1267.789  18.1% |------|
  Apply H:                                 466.911   457.645   6.6% |--|
   HMM T:                                    9.267     9.267   0.1% |
  Subspace diag:                           960.388     0.034   0.0% |
   calc_h_matrix:                          654.246   188.893   2.7% ||
    Apply H:                               465.353   455.763   6.5% |--|
     HMM T:                                  9.590     9.590   0.1% |
   diagonalize:                             17.543    17.543   0.3% |
   rotate_psi:                             288.566   288.566   4.1% |-|
  calc. matrices:                         2096.148  1178.327  16.9% |------|
   Apply H:                                917.821   899.336  12.9% |----|
    HMM T:                                  18.485    18.485   0.3% |
  diagonalize:                             451.422   451.422   6.5% |--|
  rotate_psi:                              564.265   564.265   8.1% |--|
 Density:                                  426.707     0.007   0.0% |
  Atomic density matrices:                   1.436     1.436   0.0% |
  Mix:                                     170.820   170.820   2.4% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          254.328   254.321   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              282.443     1.344   0.0% |
  Atomic:                                   59.922    36.944   0.5% |
   XC Correction:                           22.979    22.979   0.3% |
  Calculate atomic Hamiltonians:           145.645   145.645   2.1% ||
  Communicate:                               0.368     0.368   0.0% |
  Poisson:                                   1.054     1.054   0.0% |
  XC 3D grid:                               74.109    74.109   1.1% |
 Orthonormalize:                            24.260     0.003   0.0% |
  calc_s_matrix:                             4.291     4.291   0.1% |
  inverse-cholesky:                          0.359     0.359   0.0% |
  projections:                              13.006    13.006   0.2% |
  rotate_psi_s:                              6.602     6.602   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      35.862    35.862   0.5% |
-------------------------------------------------------------------
Total:                                              6985.932 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:26:39 2023
