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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 09:20:36 2023
Arch:   x86_64
Pid:    78404
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 ...

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

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

Reference energy: -8524450.570200

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: 184.31 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Au     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 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 09:22:49  -148.853135
iter:   2 09:23:33  -138.990353  -1.30  -1.20
iter:   3 09:24:23  -147.412316  -1.37  -1.27
iter:   4 09:25:04  -141.510745  -1.14  -1.25
iter:   5 09:25:49  -132.021342  -0.59  -1.32
iter:   6 09:26:34  -121.056381  -1.75  -1.70
iter:   7 09:27:19  -116.915906  -1.84  -1.79
iter:   8 09:28:05  -116.375648  -2.31  -1.83
iter:   9 09:28:51  -116.787226  -2.20  -1.94
iter:  10 09:29:37  -115.275022  -2.55  -2.00
iter:  11 09:30:23  -115.114746  -2.70  -2.16
iter:  12 09:31:12  -115.119187c -3.11  -2.24
iter:  13 09:31:59  -114.928923c -3.05  -2.27
iter:  14 09:32:47  -114.887389c -3.10  -2.37
iter:  15 09:33:35  -115.005212c -3.63  -2.50
iter:  16 09:34:23  -114.901445c -3.88  -2.41
iter:  17 09:35:11  -114.861806c -3.56  -2.57
iter:  18 09:35:59  -114.863182c -4.09  -2.74
iter:  19 09:36:47  -114.861739c -4.32  -2.83
iter:  20 09:37:35  -114.852315c -4.15  -2.87
iter:  21 09:38:24  -114.852581c -4.64  -3.09
iter:  22 09:39:14  -114.851849c -4.71  -3.20
iter:  23 09:40:03  -114.846900c -5.10  -3.24
iter:  24 09:40:54  -114.846817c -5.96  -3.66
iter:  25 09:41:44  -114.847128c -5.69  -3.76
iter:  26 09:42:33  -114.847111c -6.04  -3.87
iter:  27 09:43:23  -114.847188c -6.77  -4.11c
iter:  28 09:44:13  -114.847251c -7.03  -4.15c
iter:  29 09:45:04  -114.847269c -6.99  -4.16c
iter:  30 09:45:55  -114.847221c -7.21  -4.14c
iter:  31 09:46:46  -114.847189c -7.15  -4.36c
iter:  32 09:47:36  -114.847186c -7.41c -4.41c

Converged after 32 iterations.

Dipole moment: (-3.811735, -0.106610, 0.023703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -183.881756
Potential:      +15.641548
External:        +0.000000
XC:             +57.420755
Entropy (-ST):   -2.218095
Local:           -2.918686
--------------------------
Free energy:   -115.956234
Extrapolated:  -114.847186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47028    1.30303
  0   299     -0.45670    1.24014
  0   300     -0.42784    1.10030
  0   301     -0.38802    0.90186

  1   298     -0.43058    1.11382
  1   299     -0.41888    1.05576
  1   300     -0.37871    0.85601
  1   301     -0.35947    0.76336


Fermi level: -0.40771

No gap

Forces in eV/Ang:
  0 Pd    0.00417   -0.12140   -0.00185
  1 Au    0.18542   -0.00176   -0.45644
  2 Au   -0.20612    0.17623   -0.13948
  3 Pd    0.24578   -0.16039   -0.20254
  4 Au   -0.17674   -0.16539   -0.00388
  5 Pd    0.26970   -0.01013   -0.01875
  6 Au    0.00412    0.37765    0.14913
  7 Pd    0.40850   -0.00430    0.22345
  8 Au    0.00468   -0.19177    0.47252
  9 Pd    0.20801    0.07138   -0.06387
 10 Pd    0.00547    0.10719    0.01359
 11 Pd   -0.01985    0.00883    0.23118
 12 Pd    0.03386   -0.11312   -0.20499
 13 Pd    0.01000    0.15881   -0.20051
 14 Pd   -0.13506    0.12030    0.02372
 15 Au   -0.00285    0.00710   -0.00664
 16 Pd   -0.11210   -0.26667    0.22835
 17 Pd    0.00892    0.00624    0.33773
 18 Pd   -0.00045    0.12651   -0.11262
 19 Pd    0.07300   -0.08160   -0.15264
 20 Pd   -0.00184    0.02065    0.12099
 21 Pd   -0.13904   -0.00799    0.14435
 22 Pd    0.15008   -0.11057   -0.07797
 23 Pd   -0.25802    0.03051   -0.06366
 24 Pd    0.13903    0.14545    0.00869
 25 Pd   -0.25377   -0.00706    0.00197
 26 Pd   -0.00765   -0.10935    0.22096
 27 Pd   -0.41309   -0.12886    0.08465
 28 Pd    0.00194    0.01419   -0.22738
 29 Pd   -0.21561    0.07544   -0.07681
 30 Pd   -0.00332   -0.02034    0.11403
 31 Au    0.01065    0.00496   -0.29420
 32 Pd   -0.02534    0.10305   -0.17473
 33 Pd   -0.00576   -0.03286   -0.06392
 34 Au    0.17504   -0.17619    0.03829
 35 Pd    0.01244    0.01046   -0.02465
 36 Pd    0.11312    0.10277    0.31026
 37 Pd   -0.00669    0.12653    0.20150
 38 Pd    0.00087   -0.00880   -0.22964
 39 Pd   -0.06987   -0.07591   -0.18792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988626   -0.012140    9.999815    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012198    2.005272    9.954356    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.967597    2.023071   11.991500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018234   -0.016039   11.985193    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970535   -0.016539   14.010507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020627    2.004434   14.009020    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988621    2.043212   16.031255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.034506   -0.000430   16.038688    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988677   -0.019177   18.069042    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014458    2.012586   18.015402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988757    4.021614   10.001359    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991671    6.017225   10.023118    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991596    6.005030   11.984949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994656    4.026776   11.985397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974703    4.022925   14.013266    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993371    6.017052   14.010230    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976999    5.989675   16.039177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994548    4.011519   16.050115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988164    4.023546   18.010527    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000957    6.008183   18.006526    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998920    0.002065   10.012099    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968858    2.004648   10.014435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.014112    1.994391   11.997650    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.956959    0.003051   11.999081    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013007    0.014545   14.011764    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.957385    2.004741   14.011092    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998339    1.994513   16.038438    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.941453   -0.012886   16.024807    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999298    0.001419   17.999052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.961201    2.012991   18.014109    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998772    4.008861   10.011403    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.983827    6.016838    9.970580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996570    6.026647   11.987974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982186    4.007608   11.999056    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.016608    3.993276   14.014723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984005    6.017388   14.008430    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010416    6.026619   16.047368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982093    4.023548   16.036492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999191    4.010015   17.998826    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975775    6.008752   18.002998    ( 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 09:48:52  -121.050427  -1.55
iter:   2 09:49:42  -156.761015  -1.23  -1.83
iter:   3 09:50:33  -118.306891  -1.74  -1.43
iter:   4 09:51:24  -115.367994  -2.26  -2.03
iter:   5 09:52:14  -115.143709  -3.07  -2.43
iter:   6 09:53:04  -115.062802  -2.95  -2.57
iter:   7 09:53:54  -115.067598c -3.76  -2.70
iter:   8 09:54:45  -114.998359c -4.07  -2.63
iter:   9 09:55:36  -114.992525c -3.94  -2.95
iter:  10 09:56:26  -114.989315c -4.57  -3.07
iter:  11 09:57:16  -114.987641c -4.94  -3.19
iter:  12 09:58:05  -114.987779c -4.74  -3.27
iter:  13 09:58:55  -114.987287c -5.21  -3.38
iter:  14 09:59:44  -114.988017c -5.34  -3.52
iter:  15 10:00:35  -114.988023c -5.21  -3.57
iter:  16 10:01:24  -114.987449c -5.82  -3.58
iter:  17 10:02:15  -114.986792c -5.77  -3.70
iter:  18 10:03:04  -114.986603c -5.93  -3.92
iter:  19 10:03:54  -114.986489c -6.28  -4.06c
iter:  20 10:04:44  -114.986490c -6.74  -4.16c
iter:  21 10:05:33  -114.986443c -6.82  -4.29c
iter:  22 10:06:22  -114.986472c -6.91  -4.40c
iter:  23 10:07:11  -114.986521c -7.10  -4.53c
iter:  24 10:08:00  -114.986568c -7.26  -4.60c
iter:  25 10:08:50  -114.986566c -7.64c -4.67c

Converged after 25 iterations.

Dipole moment: (-4.640371, 2.433985, 0.024630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -186.285058
Potential:      +17.609257
External:        +0.000000
XC:             +57.746260
Entropy (-ST):   -2.233906
Local:           -2.940072
--------------------------
Free energy:   -116.103519
Extrapolated:  -114.986566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47063    1.28322
  0   299     -0.45653    1.21717
  0   300     -0.43316    1.10344
  0   301     -0.39537    0.91506

  1   298     -0.43151    1.09526
  1   299     -0.42350    1.05546
  1   300     -0.38925    0.88480
  1   301     -0.37248    0.80303


Fermi level: -0.41240

No gap

Forces in eV/Ang:
  0 Pd    0.00818   -0.01917    0.03094
  1 Au    0.03457   -0.00500   -0.21722
  2 Au    0.13354   -0.05460   -0.00291
  3 Pd   -0.03143    0.09533   -0.03052
  4 Au    0.01086    0.08858    0.10344
  5 Pd   -0.03568   -0.03889   -0.05927
  6 Au   -0.01576   -0.18145    0.00768
  7 Pd   -0.08551    0.00824    0.03258
  8 Au   -0.01034   -0.01932    0.12834
  9 Pd    0.07237   -0.00270    0.04649
 10 Pd    0.00851    0.03395   -0.08965
 11 Pd    0.00156    0.00457    0.02203
 12 Pd   -0.07077    0.00984   -0.06108
 13 Pd    0.04375   -0.06804   -0.03189
 14 Pd   -0.01567    0.01374   -0.01683
 15 Au    0.08210   -0.02619    0.11281
 16 Pd    0.01061    0.06548    0.05961
 17 Pd    0.10318    0.05299   -0.01545
 18 Pd   -0.01481    0.07434    0.11320
 19 Pd    0.04215   -0.02896   -0.00286
 20 Pd    0.02103   -0.00080   -0.07078
 21 Pd   -0.08759   -0.00763   -0.01004
 22 Pd   -0.07079    0.02131   -0.07539
 23 Pd   -0.01028   -0.07498   -0.04813
 24 Pd   -0.00203   -0.03250   -0.00609
 25 Pd    0.03896   -0.04013    0.10705
 26 Pd    0.01331    0.05304    0.04196
 27 Pd    0.08103    0.02719    0.06276
 28 Pd    0.01677    0.00906    0.07425
 29 Pd   -0.07542    0.00072   -0.00640
 30 Pd    0.02125    0.00181    0.03475
 31 Au   -0.01585   -0.00007   -0.21311
 32 Pd    0.07997   -0.04512    0.00087
 33 Pd   -0.05398    0.11114   -0.05397
 34 Au   -0.03104    0.08321    0.06403
 35 Pd   -0.06726   -0.02732   -0.04995
 36 Pd   -0.01984   -0.07516   -0.04698
 37 Pd   -0.08003    0.02389    0.01857
 38 Pd    0.01563   -0.00531   -0.03345
 39 Pd   -0.03795   -0.02445    0.02938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989509   -0.015920   10.002887    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.018503    2.004744    9.925599    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977822    2.020298   11.989072    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018849   -0.008943   11.979033    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.968917   -0.010195   14.020813    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021182    2.000381   14.002794    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987105    2.030813   16.034308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.032194    0.000329   16.045375    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987713   -0.024050   18.089139    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.024895    2.013409   18.019082    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989693    4.026657    9.992584    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991524    6.017819   10.028865    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985023    6.004283   11.975689    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999193    4.022390   11.979130    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971065    4.026144   14.011943    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.001554    6.014536   14.021433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976346    5.992152   16.048647    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005024    4.016924   16.053739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986673    4.032933   18.020146    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006299    6.004031   18.003902    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000999    0.002301   10.006859    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.957952    2.003761   10.015639    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009317    1.994832   11.988902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.951978   -0.003996   11.993283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014932    0.013516   14.011287    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.957402    2.000612   14.021849    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999556    1.998153   16.046027    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.943246   -0.012135   16.032392    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001008    0.002544   18.003010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.950341    2.014218   18.012291    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000850    4.008731   10.016631    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982402    6.016907    9.944720    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.004195    6.023704   11.985385    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.976689    4.018242   11.992669    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.016178    3.998916   14.021726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.977456    6.014811   14.003047    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010160    6.020661   16.047412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973970    4.027879   16.041439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000770    4.009347   17.991957    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970902    6.005139   18.003064    ( 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 10:10:05  -116.095774  -2.45
iter:   2 10:10:55  -126.407054  -1.94  -2.18
iter:   3 10:11:44  -115.530696  -2.36  -1.74
iter:   4 10:12:33  -115.050812  -3.08  -2.42
iter:   5 10:13:23  -115.037383  -3.83  -2.91
iter:   6 10:14:13  -115.043366c -4.14  -2.91
iter:   7 10:15:03  -115.017745c -4.73  -2.97
iter:   8 10:15:53  -115.015222c -4.64  -3.30
iter:   9 10:16:43  -115.014543c -5.17  -3.47
iter:  10 10:17:35  -115.014593c -5.68  -3.58
iter:  11 10:18:26  -115.014601c -5.57  -3.67
iter:  12 10:19:27  -115.014991c -5.91  -3.84
iter:  13 10:20:20  -115.014932c -5.99  -3.76
iter:  14 10:21:11  -115.014618c -6.47  -3.90
iter:  15 10:22:03  -115.014453c -6.33  -4.08c
iter:  16 10:22:57  -115.014297c -6.37  -4.23c
iter:  17 10:23:49  -115.014243c -7.00  -4.18c
iter:  18 10:24:40  -115.014227c -7.28  -4.45c
iter:  19 10:25:33  -115.014247c -7.09  -4.54c
iter:  20 10:26:25  -115.014253c -7.83c -4.68c

Converged after 20 iterations.

Dipole moment: (-5.050590, 2.437312, 0.025962) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -188.918339
Potential:      +19.769172
External:        +0.000000
XC:             +58.194029
Entropy (-ST):   -2.233715
Local:           -2.942258
--------------------------
Free energy:   -116.131111
Extrapolated:  -115.014253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47414    1.28478
  0   299     -0.45780    1.20806
  0   300     -0.43788    1.11110
  0   301     -0.39838    0.91427

  1   298     -0.43514    1.09758
  1   299     -0.42792    1.06171
  1   300     -0.39616    0.90326
  1   301     -0.37818    0.81522


Fermi level: -0.41557

No gap

Forces in eV/Ang:
  0 Pd    0.00060    0.01461    0.01020
  1 Au   -0.01026    0.00258   -0.15049
  2 Au    0.01791   -0.00239   -0.03846
  3 Pd   -0.03171    0.01508    0.01947
  4 Au    0.02542   -0.03967   -0.00664
  5 Pd   -0.01350    0.00469    0.00852
  6 Au    0.03111   -0.00707    0.08874
  7 Pd   -0.05615    0.01249    0.02880
  8 Au   -0.00318    0.00664    0.09176
  9 Pd    0.00424    0.00203    0.03641
 10 Pd    0.00637   -0.01921   -0.05101
 11 Pd    0.01962    0.00645    0.00934
 12 Pd   -0.00888    0.03255    0.04091
 13 Pd    0.00258   -0.03443    0.00635
 14 Pd    0.00553   -0.00905    0.01215
 15 Au   -0.03894    0.03851   -0.02641
 16 Pd    0.00191    0.04668    0.00377
 17 Pd   -0.04949   -0.04932   -0.02534
 18 Pd   -0.00454   -0.00314    0.04094
 19 Pd    0.03698   -0.00231    0.04032
 20 Pd    0.00599   -0.02372   -0.07329
 21 Pd   -0.01270    0.00051    0.01395
 22 Pd   -0.02758    0.02733    0.00849
 23 Pd    0.04381   -0.01279   -0.01253
 24 Pd   -0.01523   -0.01311    0.00999
 25 Pd    0.01615    0.01400   -0.00632
 26 Pd   -0.02198   -0.00312   -0.03978
 27 Pd    0.05065   -0.01710    0.05194
 28 Pd    0.00703   -0.01888    0.06960
 29 Pd   -0.00522    0.00146    0.02550
 30 Pd    0.00869    0.01524   -0.02155
 31 Au   -0.01772    0.00620   -0.16897
 32 Pd    0.00236   -0.00537   -0.00427
 33 Pd    0.01353   -0.00861   -0.02264
 34 Au   -0.01770   -0.03384   -0.02457
 35 Pd    0.01528    0.02776    0.00640
 36 Pd    0.00849    0.03559   -0.02241
 37 Pd    0.04902   -0.01732   -0.00923
 38 Pd    0.00937    0.00739    0.06000
 39 Pd   -0.03644   -0.00091    0.05959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989991   -0.016238   10.005519    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.020744    2.004831    9.892045    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.983725    2.019509   11.982564    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016130   -0.004584   11.977947    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970686   -0.013108   14.024487    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020838    1.999152   14.001057    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990388    2.026036   16.047486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.025773    0.002224   16.052881    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986906   -0.026147   18.111529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.030880    2.014322   18.025037    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990932    4.026890    9.982336    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993856    6.018932   10.033530    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981152    6.007600   11.975942    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001554    4.016769   11.976349    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969606    4.026913   14.012995    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.000216    6.018328   14.022989    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975835    5.998036   16.054232    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003409    4.013091   16.053529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985441    4.037186   18.029081    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013623    6.001577   18.007213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002662   -0.000508    9.995793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.950978    2.003403   10.018531    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.004345    1.998022   11.985808    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.954257   -0.008582   11.988888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014429    0.012009   14.012376    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.958399    2.000538   14.025785    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997281    1.998905   16.045249    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.948724   -0.014501   16.042642    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002656    0.000711   18.012604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.944016    2.015254   18.014398    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002849    4.010515   10.016677    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.979581    6.017741    9.910777    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.007739    6.022160   11.982984    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975960    4.021690   11.986735    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014477    3.996386   14.021857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.976562    6.017231   14.001389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011590    6.022969   16.045885    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.976570    4.028117   16.043281    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002652    4.009952   17.995572    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.963864    6.003121   18.009846    ( 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 10:27:43  -115.447983  -2.70
iter:   2 10:28:36  -117.092638  -2.58  -2.36
iter:   3 10:29:29  -115.742194  -2.77  -2.08
iter:   4 10:30:23  -115.047917  -3.65  -2.28
iter:   5 10:31:17  -115.037953  -4.32  -3.11
iter:   6 10:32:10  -115.033022c -4.62  -3.20
iter:   7 10:33:02  -115.031392c -4.88  -3.41
iter:   8 10:33:56  -115.030994c -5.39  -3.56
iter:   9 10:34:50  -115.031397c -5.76  -3.65
iter:  10 10:35:44  -115.031338c -6.04  -3.66
iter:  11 10:36:37  -115.031101c -5.76  -3.68
iter:  12 10:37:32  -115.031156c -6.25  -4.00c
iter:  13 10:38:26  -115.031020c -6.73  -4.11c
iter:  14 10:39:21  -115.030847c -6.44  -4.17c
iter:  15 10:40:18  -115.030685c -6.55  -4.30c
iter:  16 10:41:14  -115.030705c -7.20  -4.31c
iter:  17 10:42:08  -115.030616c -7.25  -4.34c
iter:  18 10:43:03  -115.030606c -7.36  -4.57c
iter:  19 10:43:57  -115.030622c -7.88c -4.72c

Converged after 19 iterations.

Dipole moment: (-5.171250, 2.991062, 0.028971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -192.720715
Potential:      +22.909002
External:        +0.000000
XC:             +58.845104
Entropy (-ST):   -2.232333
Local:           -2.947847
--------------------------
Free energy:   -116.146788
Extrapolated:  -115.030622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47753    1.28053
  0   299     -0.46164    1.20583
  0   300     -0.44347    1.11742
  0   301     -0.40230    0.91232

  1   298     -0.44210    1.11067
  1   299     -0.43404    1.07070
  1   300     -0.40371    0.91933
  1   301     -0.38365    0.82081


Fermi level: -0.41988

No gap

Forces in eV/Ang:
  0 Pd   -0.00314    0.00986   -0.02012
  1 Au   -0.00839   -0.00269   -0.05153
  2 Au   -0.01602    0.02273   -0.02267
  3 Pd    0.01492    0.01228   -0.01141
  4 Au   -0.00726    0.01932   -0.02442
  5 Pd   -0.03073   -0.00087    0.02975
  6 Au    0.00434    0.01867    0.04843
  7 Pd   -0.00959   -0.00119    0.03180
  8 Au    0.00308   -0.00047    0.05658
  9 Pd   -0.00361    0.00259    0.03848
 10 Pd    0.00190   -0.00811   -0.00983
 11 Pd    0.00550    0.00193    0.00413
 12 Pd   -0.01083   -0.01890   -0.00654
 13 Pd   -0.03198   -0.00452   -0.00304
 14 Pd    0.01092   -0.02318    0.00850
 15 Au   -0.01996   -0.00658   -0.04254
 16 Pd    0.00691    0.00586    0.02380
 17 Pd   -0.05003   -0.01083   -0.01153
 18 Pd    0.00310   -0.00824    0.01100
 19 Pd    0.01384    0.00107    0.02658
 20 Pd   -0.01105   -0.00971   -0.02409
 21 Pd    0.01529   -0.00174    0.00533
 22 Pd   -0.01203   -0.02483   -0.00114
 23 Pd    0.01090    0.01064   -0.01158
 24 Pd    0.00006    0.00970    0.00426
 25 Pd    0.03319   -0.00330   -0.03504
 26 Pd   -0.00622   -0.03256   -0.02200
 27 Pd    0.01872    0.00547    0.02149
 28 Pd   -0.00531   -0.00874    0.03027
 29 Pd    0.01034    0.00093    0.02976
 30 Pd   -0.00596    0.01158   -0.04306
 31 Au    0.00957    0.00041   -0.06086
 32 Pd   -0.00261    0.01816   -0.01028
 33 Pd    0.04134   -0.00981   -0.01323
 34 Au    0.00132   -0.00098   -0.02635
 35 Pd    0.01225    0.00497    0.02477
 36 Pd   -0.00563    0.02198   -0.01450
 37 Pd    0.04346   -0.01218   -0.01369
 38 Pd   -0.00157    0.00667    0.03785
 39 Pd   -0.01151   -0.00023    0.04704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989882   -0.015816   10.004017    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.021762    2.004313    9.867027    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.985591    2.022049   11.976583    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017795    0.000336   11.974297    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.969661   -0.009436   14.024479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.016257    1.997627   14.003475    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991620    2.024374   16.059485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021918    0.002790   16.061637    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986892   -0.028103   18.131849    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.034773    2.015203   18.033544    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991822    4.027029    9.975617    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995331    6.019702   10.037020    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976709    6.005492   11.972631    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998548    4.013349   11.973447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969889    4.024459   14.014259    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.998881    6.017796   14.019842    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976551    6.001233   16.061924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998016    4.011707   16.052694    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985172    4.039590   18.035794    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.019234    5.999952   18.011521    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002001   -0.002738    9.987589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.948460    2.002807   10.020514    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999870    1.995280   11.982490    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.955266   -0.010097   11.984359    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014804    0.012802   14.013220    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.963692    1.998962   14.024359    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995982    1.995094   16.043652    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.953558   -0.014190   16.050843    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002768   -0.000862   18.020973    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.940937    2.016023   18.019055    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.003058    4.012757   10.011505    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.979848    6.018065    9.884992    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010318    6.023731   11.980035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980619    4.023914   11.981357    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014098    3.996908   14.019686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.976492    6.018037   14.003288    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011106    6.025475   16.043297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981854    4.027461   16.043033    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003365    4.010968   18.000585    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.958810    6.001565   18.018953    ( 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 10:45:18  -115.415976  -2.75
iter:   2 10:46:13  -115.372405  -2.67  -2.36
iter:   3 10:47:07  -115.652689c -3.21  -2.53
iter:   4 10:48:08  -115.049303  -3.73  -2.29
iter:   5 10:49:07  -115.042399  -4.74  -3.12
iter:   6 10:50:00  -115.038683c -4.65  -3.30
iter:   7 10:50:51  -115.037778c -5.13  -3.50
iter:   8 10:51:44  -115.037722c -5.81  -3.67
iter:   9 10:52:35  -115.037878c -5.72  -3.71
iter:  10 10:53:28  -115.038434c -5.88  -3.88
iter:  11 10:54:28  -115.038059c -6.14  -3.69
iter:  12 10:55:31  -115.037870c -6.68  -4.03c
iter:  13 10:56:23  -115.037726c -6.52  -4.21c
iter:  14 10:57:16  -115.037601c -6.78  -4.37c
iter:  15 10:58:07  -115.037526c -6.94  -4.48c
iter:  16 10:59:01  -115.037531c -7.41c -4.53c

Converged after 16 iterations.

Dipole moment: (-5.094089, 2.828956, 0.031236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.282129
Potential:      +25.867557
External:        +0.000000
XC:             +59.452924
Entropy (-ST):   -2.231674
Local:           -2.960046
--------------------------
Free energy:   -116.153368
Extrapolated:  -115.037531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48138    1.27802
  0   299     -0.46674    1.20920
  0   300     -0.44878    1.12195
  0   301     -0.40687    0.91320

  1   298     -0.44873    1.12170
  1   299     -0.44042    1.08055
  1   300     -0.41032    0.93035
  1   301     -0.38849    0.82297


Fermi level: -0.42427

No gap

Forces in eV/Ang:
  0 Pd    0.00014    0.00476   -0.02887
  1 Au   -0.00791    0.00244    0.01052
  2 Au   -0.00595    0.00305   -0.02149
  3 Pd   -0.00416   -0.00715   -0.00575
  4 Au    0.00706   -0.01653   -0.02599
  5 Pd   -0.00396    0.00779    0.02016
  6 Au   -0.00541    0.00732    0.02550
  7 Pd   -0.00057   -0.01648    0.00394
  8 Au    0.00421   -0.00247    0.02575
  9 Pd   -0.00438    0.00738    0.02672
 10 Pd    0.00333   -0.00433   -0.01736
 11 Pd   -0.00480    0.00000   -0.01095
 12 Pd    0.00103    0.00522   -0.00326
 13 Pd   -0.00164    0.00063   -0.01079
 14 Pd    0.00652   -0.00607    0.00791
 15 Au   -0.03079    0.01697   -0.03473
 16 Pd    0.00571    0.00871    0.00246
 17 Pd   -0.00329    0.00131    0.00516
 18 Pd    0.00493   -0.00809    0.01019
 19 Pd    0.00250   -0.00220    0.02292
 20 Pd   -0.00547   -0.00417   -0.01319
 21 Pd    0.01493    0.00075   -0.01702
 22 Pd    0.00307    0.00494    0.00049
 23 Pd    0.00097    0.00041   -0.01093
 24 Pd    0.00048    0.00611    0.00188
 25 Pd   -0.00722    0.01403   -0.02980
 26 Pd    0.00595   -0.00129   -0.00543
 27 Pd   -0.00085    0.00007    0.00579
 28 Pd   -0.00333   -0.00399    0.00835
 29 Pd    0.00774    0.00408    0.02870
 30 Pd   -0.00824    0.00212   -0.02409
 31 Au    0.00929    0.00083    0.00973
 32 Pd    0.00588    0.00482   -0.01354
 33 Pd   -0.00732   -0.00585   -0.00470
 34 Au    0.01381   -0.02558   -0.02469
 35 Pd    0.02331    0.00793    0.01532
 36 Pd   -0.00083    0.00272    0.00358
 37 Pd   -0.00275   -0.00565   -0.00149
 38 Pd   -0.00493   -0.00060   -0.00231
 39 Pd   -0.00159   -0.00084    0.01941

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.509    15.509   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.549    76.549   1.3% ||
Hamiltonian:                                11.498     0.065   0.0% |
 Atomic:                                     2.041     0.955   0.0% |
  XC Correction:                             1.086     1.086   0.0% |
 Calculate atomic Hamiltonians:              5.830     5.830   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.521     3.521   0.1% |
LCAO initialization:                        76.164     0.500   0.0% |
 LCAO eigensolver:                           7.529     0.001   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.315     0.315   0.0% |
  Potential matrix:                          7.107     7.107   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              66.521    66.521   1.1% |
 Set positions (LCAO WFS):                   1.614     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.907     0.907   0.0% |
  ST tci:                                    0.290     0.290   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5705.687   330.851   5.6% |-|
 Davidson:                                4705.755   988.993  16.7% |------|
  Apply H:                                 432.683   424.296   7.2% |--|
   HMM T:                                    8.387     8.387   0.1% |
  Subspace diag:                           793.709     0.032   0.0% |
   calc_h_matrix:                          566.489   131.392   2.2% ||
    Apply H:                               435.097   426.580   7.2% |--|
     HMM T:                                  8.517     8.517   0.1% |
   diagonalize:                             18.358    18.358   0.3% |
   rotate_psi:                             208.831   208.831   3.5% ||
  calc. matrices:                         1679.087   820.949  13.9% |-----|
   Apply H:                                858.138   841.507  14.2% |-----|
    HMM T:                                  16.631    16.631   0.3% |
  diagonalize:                             403.687   403.687   6.8% |--|
  rotate_psi:                              407.595   407.595   6.9% |--|
 Density:                                  403.060     0.006   0.0% |
  Atomic density matrices:                   1.680     1.680   0.0% |
  Mix:                                     151.049   151.049   2.6% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          250.218   250.213   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              246.890     1.366   0.0% |
  Atomic:                                   50.309    27.342   0.5% |
   XC Correction:                           22.966    22.966   0.4% |
  Calculate atomic Hamiltonians:           120.359   120.359   2.0% ||
  Communicate:                               0.041     0.041   0.0% |
  Poisson:                                   0.915     0.915   0.0% |
  XC 3D grid:                               73.900    73.900   1.2% |
 Orthonormalize:                            19.132     0.003   0.0% |
  calc_s_matrix:                             3.161     3.161   0.1% |
  inverse-cholesky:                          0.262     0.262   0.0% |
  projections:                              10.587    10.587   0.2% |
  rotate_psi_s:                              5.119     5.119   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.891    34.891   0.6% |
-------------------------------------------------------------------
Total:                                              5920.875 100.0%

Memory usage: 1008.57 MiB
Date: Mon Mar 27 10:59:16 2023
