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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 10:38:57 2023
Arch:   x86_64
Pid:    84059
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.48 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 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 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 Au     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 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 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 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     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 10:40:47  -153.940821
iter:   2 10:41:24  -144.066034  -1.25  -1.20
iter:   3 10:42:00  -137.151634  -1.61  -1.27
iter:   4 10:42:37  -123.405882  -0.64  -1.31
iter:   5 10:43:14  -137.656252  -1.39  -1.68
iter:   6 10:43:51  -120.963364  -1.85  -1.57
iter:   7 10:44:28  -119.867064  -2.14  -1.86
iter:   8 10:45:05  -119.097297  -2.36  -1.93
iter:   9 10:45:42  -118.531536  -2.49  -2.06
iter:  10 10:46:18  -118.400592  -2.86  -2.15
iter:  11 10:46:56  -118.369299c -2.84  -2.21
iter:  12 10:47:33  -118.263351c -3.33  -2.22
iter:  13 10:48:10  -118.203047c -3.34  -2.32
iter:  14 10:48:47  -118.270673c -3.42  -2.37
iter:  15 10:49:23  -118.178534c -3.57  -2.39
iter:  16 10:50:00  -118.178350c -3.68  -2.53
iter:  17 10:50:37  -118.163015c -3.83  -2.62
iter:  18 10:51:14  -118.158087c -4.40  -2.72
iter:  19 10:51:52  -118.145589c -4.05  -2.77
iter:  20 10:52:28  -118.146677c -4.37  -2.84
iter:  21 10:53:05  -118.141896c -4.73  -2.88
iter:  22 10:53:42  -118.137765c -4.48  -2.92
iter:  23 10:54:19  -118.134832c -4.82  -2.94
iter:  24 10:54:56  -118.135725c -4.88  -2.98
iter:  25 10:55:32  -118.133555c -4.73  -3.01
iter:  26 10:56:10  -118.134011c -5.04  -3.11
iter:  27 10:56:46  -118.137260c -5.14  -3.16
iter:  28 10:57:23  -118.133528c -4.84  -3.12
iter:  29 10:58:00  -118.133320c -5.54  -3.34
iter:  30 10:58:38  -118.133060c -5.04  -3.42
iter:  31 10:59:15  -118.132427c -5.36  -3.60
iter:  32 10:59:52  -118.132135c -6.35  -3.73
iter:  33 11:00:30  -118.131697c -5.63  -3.87
iter:  34 11:01:06  -118.131699c -6.93  -4.35c
iter:  35 11:01:43  -118.131686c -7.09  -4.43c
iter:  36 11:02:20  -118.131679c -6.96  -4.39c
iter:  37 11:02:57  -118.131676c -7.71c -4.79c

Converged after 37 iterations.

Dipole moment: (-3.212142, 0.020814, 0.043374) |e|*Ang

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

Kinetic:       -193.929144
Potential:      +18.466615
External:        +0.000000
XC:             +61.530917
Entropy (-ST):   -2.297548
Local:           -3.051290
--------------------------
Free energy:   -119.280450
Extrapolated:  -118.131676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36992    1.39810
  0   307     -0.33964    1.26362
  0   308     -0.30181    1.08069
  0   309     -0.29263    1.03492

  1   306     -0.32096    1.17481
  1   307     -0.30352    1.08916
  1   308     -0.29079    1.02573
  1   309     -0.26242    0.88441


Fermi level: -0.28564

No gap

Forces in eV/Ang:
  0 Pd   -0.07629   -0.03872    0.06494
  1 Pd    0.04713   -0.04664   -0.06596
  2 Au   -0.17446   -0.16762   -0.10586
  3 Pd   -0.03304    0.02717    0.14364
  4 Pd   -0.13273   -0.13184    0.01862
  5 Pd    0.12792    0.00885    0.15084
  6 Pd    0.00071    0.07960   -0.06087
  7 Au   -0.17125    0.16866    0.20690
  8 Pd   -0.05515   -0.09358   -0.07606
  9 Pd    0.01767   -0.00112    0.08508
 10 Pd   -0.19815    0.05026   -0.06072
 11 Au   -0.13593    0.05911   -0.48536
 12 Pd   -0.28457    0.11809    0.06548
 13 Au    0.15992   -0.03968    0.02949
 14 Pd   -0.10897    0.13823    0.26583
 15 Pd   -0.13083    0.00067   -0.07941
 16 Pd   -0.16682   -0.09083    0.04212
 17 Pd   -0.13157   -0.12850    0.01849
 18 Pd   -0.03706    0.09744   -0.02565
 19 Pd   -0.11433    0.00628    0.21157
 20 Au    0.00197   -0.00519   -0.57040
 21 Au    0.12101    0.13590   -0.32936
 22 Pd   -0.04340    0.08254    0.06437
 23 Pd    0.12218    0.03335    0.06312
 24 Pd    0.03898   -0.10374    0.03957
 25 Pd    0.12533    0.13964   -0.27477
 26 Pd   -0.14567   -0.00743    0.11296
 27 Pd   -0.00251    0.08072   -0.08468
 28 Pd    0.12301   -0.03186   -0.08351
 29 Pd    0.05920    0.04244    0.05568
 30 Au   -0.01384   -0.02621    0.27997
 31 Pd    0.22677   -0.09764    0.06724
 32 Pd    0.10636   -0.10904    0.19319
 33 Pd    0.27748   -0.03018    0.15591
 34 Pd   -0.12134    0.12819   -0.03998
 35 Pd    0.11171   -0.13745    0.01030
 36 Pd    0.13685   -0.00432   -0.13342
 37 Au    0.20032   -0.14338    0.07983
 38 Pd    0.12060    0.04305    0.05200
 39 Pd    0.03476   -0.03087    0.12263
 40 Pd    0.13017    0.02517   -0.11049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980580   -0.003872   10.006494    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998370    2.000784    9.993404    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.970763    1.988686   11.994861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990353    0.002717   12.019811    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974936   -0.013184   14.012757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006448    2.006333   14.025979    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988280    2.013407   16.010255    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976531    0.016866   16.037033    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982695   -0.009358   18.014183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995424    2.005335   18.030298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968394    4.015921    9.993928    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.980063    6.022254    9.951464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.959752    6.028151   12.011996    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009649    4.006927   12.008396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977312    4.024717   14.037478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980573    6.016409   14.002954    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971528    6.007259   16.020554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980500    3.998044   16.018192    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984503    4.020639   18.019224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982224    6.016970   18.042946    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993853    4.010376   19.970196    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.011205    0.013590    9.967064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978422    2.013701   10.006437    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011321    2.008782   12.011759    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986660   -0.010374   12.009404    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011637    0.013964   13.983418    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968195    2.004704   14.022191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998853    2.013520   16.007874    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995063   -0.003186   16.007991    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005024    0.004244   18.027358    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981378    2.002826   18.049786    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021781    4.001130   10.006724    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993398    6.005438   10.019319    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.026852    6.013324   12.021039    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970628    4.023714   12.001449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010275    3.997150   14.011925    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996447    6.015910   13.997552    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.019136    6.002004   16.024325    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994822    4.015199   16.021542    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002580    4.007808   18.034052    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995779    6.018860   18.010741    ( 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 11:04:01  -121.600646  -1.82
iter:   2 11:04:42  -147.855952  -1.46  -1.95
iter:   3 11:05:24  -121.064924  -2.06  -1.51
iter:   4 11:06:01  -118.423597  -2.45  -2.06
iter:   5 11:06:38  -118.322617  -3.25  -2.58
iter:   6 11:07:17  -118.309538c -3.51  -2.71
iter:   7 11:07:58  -118.329773c -3.86  -2.72
iter:   8 11:08:37  -118.259245c -3.79  -2.70
iter:   9 11:09:19  -118.255558c -4.44  -3.08
iter:  10 11:10:00  -118.255039c -4.96  -3.19
iter:  11 11:10:40  -118.253735c -5.04  -3.25
iter:  12 11:11:20  -118.252836c -5.00  -3.34
iter:  13 11:12:00  -118.253642c -5.50  -3.52
iter:  14 11:12:39  -118.254024c -5.41  -3.52
iter:  15 11:13:19  -118.252958c -5.69  -3.50
iter:  16 11:14:00  -118.252550c -5.75  -3.76
iter:  17 11:14:40  -118.252382c -6.08  -4.04c
iter:  18 11:15:18  -118.252377c -6.42  -4.05c
iter:  19 11:15:56  -118.252339c -6.65  -4.15c
iter:  20 11:16:34  -118.252353c -6.60  -4.23c
iter:  21 11:17:12  -118.252339c -7.01  -4.16c
iter:  22 11:17:50  -118.252338c -7.19  -4.38c
iter:  23 11:18:28  -118.252317c -7.36  -4.45c
iter:  24 11:19:06  -118.252347c -7.39  -4.59c
iter:  25 11:19:44  -118.252346c -7.55c -4.65c

Converged after 25 iterations.

Dipole moment: (-1.715579, -0.479466, 0.048727) |e|*Ang

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

Kinetic:       -198.158362
Potential:      +22.148215
External:        +0.000000
XC:             +61.983129
Entropy (-ST):   -2.297842
Local:           -3.076407
--------------------------
Free energy:   -119.401267
Extrapolated:  -118.252346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37534    1.41523
  0   307     -0.34282    1.27228
  0   308     -0.30254    1.07775
  0   309     -0.29310    1.03072

  1   306     -0.32198    1.17334
  1   307     -0.30117    1.07092
  1   308     -0.29207    1.02558
  1   309     -0.25979    0.86498


Fermi level: -0.28696

No gap

Forces in eV/Ang:
  0 Pd   -0.03942   -0.03737    0.00350
  1 Pd    0.01872   -0.01722    0.01313
  2 Au   -0.00466    0.09379    0.08250
  3 Pd    0.05266   -0.05651   -0.03765
  4 Pd   -0.00451    0.01573    0.05204
  5 Pd   -0.05087   -0.00035   -0.01279
  6 Pd   -0.08795    0.02155    0.01590
  7 Au    0.06490   -0.09821    0.02824
  8 Pd   -0.07914   -0.03055   -0.00167
  9 Pd    0.00545   -0.06751    0.02305
 10 Pd   -0.05531    0.02437    0.03820
 11 Au   -0.01544    0.01631   -0.13039
 12 Pd    0.06762   -0.05636   -0.03824
 13 Au   -0.08363    0.05037   -0.07866
 14 Pd   -0.01188   -0.03944   -0.04876
 15 Pd    0.02184    0.03578    0.05784
 16 Pd    0.02978    0.00739    0.02354
 17 Pd    0.00716    0.03891    0.04793
 18 Pd   -0.10582    0.02137   -0.03441
 19 Pd   -0.02806    0.11276   -0.01453
 20 Au   -0.01078   -0.01904   -0.23109
 21 Au    0.03539    0.00308   -0.12238
 22 Pd   -0.02654    0.04020    0.00547
 23 Pd    0.04705   -0.04634   -0.03386
 24 Pd   -0.06097    0.01897   -0.04965
 25 Pd   -0.01677   -0.04043    0.02342
 26 Pd    0.02761    0.02263    0.03330
 27 Pd    0.06147   -0.00021    0.06635
 28 Pd   -0.01421    0.04988   -0.01665
 29 Pd    0.04920    0.01269   -0.02283
 30 Au    0.00396   -0.02487    0.13270
 31 Pd    0.07739   -0.00781    0.02733
 32 Pd    0.02426   -0.03070    0.04474
 33 Pd   -0.05584    0.05573   -0.05886
 34 Pd    0.04903   -0.04040    0.06500
 35 Pd    0.04014    0.01901    0.07081
 36 Pd   -0.01991   -0.02211    0.03527
 37 Au   -0.08951    0.03921   -0.04357
 38 Pd    0.00868   -0.07472    0.09357
 39 Pd    0.11108   -0.02429    0.00149
 40 Pd    0.06873    0.03253    0.00693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975058   -0.008517   10.008005    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001183    1.998138    9.993640    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.967207    1.995697   12.001758    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995361   -0.002803   12.018336    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972128   -0.013828   14.018607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003296    2.006450   14.027269    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978959    2.017092   16.010874    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980413    0.009404   16.043660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973328   -0.014243   18.012671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996312    1.998152   18.034236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.959046    4.019390    9.996916    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976039    6.025022    9.929109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961934    6.024244   12.009087    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003581    4.011576   12.000566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974139    4.022958   14.036969    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980595    6.020218   14.007698    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971760    6.006449   16.023792    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978951    3.999919   16.023603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972624    4.024617   18.015122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977239    6.029047   18.045118    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992744    4.008264   19.935663    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.017084    0.016302    9.948296    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974845    2.019416   10.008147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018459    2.004450   12.009274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980873   -0.010182   12.004829    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012057    0.012123   13.981081    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968568    2.006975   14.027707    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005332    2.014914   16.013429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995714    0.001548   16.004759    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011285    0.006336   18.025912    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981556    1.999727   18.068782    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.033973    3.998588   10.010805    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.997838    6.000266   10.027457    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.025796    6.018708   12.017529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973700    4.021677   12.007646    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.016496    3.996755   14.019620    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996736    6.013488   13.998954    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.013153    6.003649   16.021103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997859    4.008025   16.032384    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.014978    4.004689   18.036362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.005357    6.022754   18.009537    ( 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 11:20:41  -119.287345  -2.60
iter:   2 11:21:19  -132.599822  -1.86  -2.19
iter:   3 11:21:57  -119.387909  -2.43  -1.68
iter:   4 11:22:35  -118.333569  -2.94  -2.27
iter:   5 11:23:14  -118.291491  -3.67  -2.88
iter:   6 11:23:52  -118.286187c -4.40  -3.13
iter:   7 11:24:31  -118.285497c -4.78  -3.28
iter:   8 11:25:09  -118.282047c -4.90  -3.28
iter:   9 11:25:47  -118.282102c -5.35  -3.56
iter:  10 11:26:25  -118.281793c -5.83  -3.61
iter:  11 11:27:03  -118.281928c -5.60  -3.71
iter:  12 11:27:40  -118.281928c -5.91  -3.86
iter:  13 11:28:18  -118.282088c -6.37  -3.98
iter:  14 11:28:56  -118.281762c -6.21  -3.88
iter:  15 11:29:34  -118.281619c -6.57  -4.15c
iter:  16 11:30:13  -118.281603c -6.64  -4.28c
iter:  17 11:30:51  -118.281518c -6.85  -4.28c
iter:  18 11:31:29  -118.281514c -7.14  -4.41c
iter:  19 11:32:07  -118.281505c -7.51c -4.56c

Converged after 19 iterations.

Dipole moment: (-1.154420, 0.221877, 0.048726) |e|*Ang

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

Kinetic:       -199.140825
Potential:      +22.932422
External:        +0.000000
XC:             +62.134592
Entropy (-ST):   -2.295954
Local:           -3.059717
--------------------------
Free energy:   -119.429482
Extrapolated:  -118.281505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37718    1.41192
  0   307     -0.34571    1.27342
  0   308     -0.30438    1.07379
  0   309     -0.29568    1.03041

  1   306     -0.32225    1.16184
  1   307     -0.30167    1.06029
  1   308     -0.29422    1.02310
  1   309     -0.26124    0.85916


Fermi level: -0.28960

No gap

Forces in eV/Ang:
  0 Pd   -0.02688    0.01025    0.02657
  1 Pd   -0.00435   -0.01096    0.03730
  2 Au    0.03300   -0.01259    0.02615
  3 Pd    0.00505   -0.01743   -0.05807
  4 Pd    0.01074    0.01286   -0.00082
  5 Pd   -0.00682    0.00242   -0.00063
  6 Pd    0.00819   -0.02580    0.05118
  7 Au    0.01349    0.02562   -0.01395
  8 Pd   -0.04554    0.00822    0.00768
  9 Pd   -0.01670   -0.08633   -0.04720
 10 Pd   -0.01872   -0.00155    0.00159
 11 Au    0.01834    0.00180   -0.07223
 12 Pd    0.06732   -0.00083    0.00999
 13 Au    0.01792    0.03954   -0.03405
 14 Pd    0.02129    0.00188   -0.01254
 15 Pd    0.00312   -0.01873    0.00866
 16 Pd    0.01252    0.00407   -0.02118
 17 Pd    0.01262    0.00253    0.05174
 18 Pd   -0.06336    0.00027   -0.01955
 19 Pd   -0.00033    0.07651   -0.01841
 20 Au   -0.01775   -0.00347   -0.09539
 21 Au    0.01135   -0.02379   -0.09015
 22 Pd    0.01618    0.01606   -0.01481
 23 Pd   -0.02788   -0.00164    0.00753
 24 Pd    0.00005    0.01872   -0.01112
 25 Pd   -0.01307   -0.00235    0.04768
 26 Pd    0.00440   -0.00667   -0.00597
 27 Pd   -0.00083   -0.01799    0.04445
 28 Pd   -0.03507    0.01086    0.00244
 29 Pd    0.04738   -0.01096   -0.00584
 30 Au    0.01862   -0.03734    0.11015
 31 Pd    0.02003    0.01869    0.02784
 32 Pd   -0.00546   -0.01132    0.00579
 33 Pd   -0.07272   -0.00208   -0.06170
 34 Pd   -0.00129   -0.01230    0.07682
 35 Pd   -0.02999    0.01055   -0.00229
 36 Pd   -0.01320   -0.00825    0.03630
 37 Au    0.00293    0.00201    0.02378
 38 Pd   -0.02797    0.00048    0.04245
 39 Pd    0.08636    0.02203   -0.03516
 40 Pd   -0.00281    0.03135    0.00037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967382   -0.009610   10.013524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002363    1.994661    9.998935    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.968896    1.995623   12.008256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998330   -0.008012   12.009935    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971123   -0.013413   14.021577    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001890    2.006971   14.029266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975590    2.015676   16.018571    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982804    0.011293   16.046784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961029   -0.016300   18.012381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994324    1.981107   18.029666    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.949560    4.021362    9.998071    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975581    6.027252    9.902033    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970775    6.023300   12.009822    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.004882    4.019674   11.991638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974824    4.023702   14.037317    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979834    6.019207   14.010651    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972224    6.005807   16.022513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978879    4.000012   16.034542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956468    4.027581   18.009783    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973601    6.047054   18.045368    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989445    4.006620   19.898085    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.022949    0.015254    9.921720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975162    2.025563   10.007313    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018852    2.002352   12.009814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978368   -0.008168   12.001194    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011436    0.012182   13.984701    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968038    2.006998   14.030615    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008413    2.013583   16.022312    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991757    0.005296   16.002722    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022360    0.006080   18.024816    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984413    1.992112   18.098114    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.045359    3.999293   10.017825    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000227    5.994874   10.034279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016607    6.020781   12.007664    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973866    4.019976   12.022322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.016002    3.996880   14.023202    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996139    6.010952   14.004026    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.012549    6.003405   16.023968    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996177    4.004934   16.044908    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034953    4.006269   18.033216    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.010950    6.029823   18.007932    ( 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 11:33:05  -118.972161  -2.55
iter:   2 11:33:43  -128.440575  -2.03  -2.28
iter:   3 11:34:21  -118.889647  -2.54  -1.76
iter:   4 11:34:59  -118.323015  -3.13  -2.40
iter:   5 11:35:38  -118.309808  -3.93  -3.07
iter:   6 11:36:16  -118.304267c -4.41  -3.14
iter:   7 11:36:55  -118.304456c -4.79  -3.29
iter:   8 11:37:32  -118.301758c -5.05  -3.30
iter:   9 11:38:10  -118.301801c -5.52  -3.56
iter:  10 11:38:48  -118.301255c -5.86  -3.58
iter:  11 11:39:26  -118.301430c -5.39  -3.71
iter:  12 11:40:04  -118.301273c -5.94  -3.78
iter:  13 11:40:42  -118.301168c -6.40  -3.87
iter:  14 11:41:20  -118.300887c -6.03  -3.93
iter:  15 11:41:58  -118.300870c -6.74  -4.23c
iter:  16 11:42:36  -118.300857c -6.82  -4.23c
iter:  17 11:43:14  -118.300820c -7.01  -4.38c
iter:  18 11:43:52  -118.300816c -7.15  -4.39c
iter:  19 11:44:29  -118.300805c -7.37  -4.68c
iter:  20 11:45:07  -118.300801c -7.69c -4.83c

Converged after 20 iterations.

Dipole moment: (-0.741556, 0.288454, 0.047753) |e|*Ang

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

Kinetic:       -200.036297
Potential:      +23.637254
External:        +0.000000
XC:             +62.298778
Entropy (-ST):   -2.293341
Local:           -3.053865
--------------------------
Free energy:   -119.447471
Extrapolated:  -118.300801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38040    1.40944
  0   307     -0.35180    1.28391
  0   308     -0.30725    1.06906
  0   309     -0.29952    1.03053

  1   306     -0.32385    1.15102
  1   307     -0.30265    1.04611
  1   308     -0.29882    1.02702
  1   309     -0.26374    0.85267


Fermi level: -0.29342

No gap

Forces in eV/Ang:
  0 Pd   -0.00403    0.01493    0.00919
  1 Pd   -0.00268   -0.00558    0.02415
  2 Au    0.03914   -0.01023   -0.00694
  3 Pd    0.01645   -0.00380   -0.03765
  4 Pd    0.01823    0.00485   -0.01607
  5 Pd    0.01076    0.01169   -0.00690
  6 Pd   -0.00377   -0.01452    0.02305
  7 Au   -0.01288    0.00907   -0.06075
  8 Pd   -0.00763    0.01585    0.00843
  9 Pd   -0.00769   -0.03297   -0.02643
 10 Pd    0.01630   -0.01373    0.00865
 11 Au    0.01101   -0.00193   -0.02189
 12 Pd    0.01925    0.01787    0.00955
 13 Au    0.01358   -0.00574   -0.00700
 14 Pd    0.02998   -0.01326    0.02347
 15 Pd    0.02163   -0.00690    0.00869
 16 Pd    0.01227    0.02045   -0.02871
 17 Pd    0.01561   -0.00697    0.03412
 18 Pd   -0.01313   -0.01145   -0.00175
 19 Pd    0.00999    0.03205   -0.03148
 20 Au   -0.00624   -0.00569   -0.01429
 21 Au    0.00679   -0.01166   -0.01640
 22 Pd    0.01930   -0.00559    0.00396
 23 Pd   -0.04184   -0.02300   -0.00289
 24 Pd   -0.02208   -0.01384    0.01130
 25 Pd   -0.01904   -0.01113    0.00651
 26 Pd   -0.00171   -0.00612    0.00079
 27 Pd    0.00683    0.00389    0.02018
 28 Pd   -0.01015    0.01136    0.00503
 29 Pd    0.02385   -0.01573    0.01769
 30 Au    0.01247   -0.01909    0.05139
 31 Pd   -0.00871    0.01386   -0.00115
 32 Pd   -0.01486    0.00560    0.00517
 33 Pd   -0.01523    0.02900   -0.01829
 34 Pd   -0.00077    0.00977    0.03405
 35 Pd   -0.04987    0.00596    0.00215
 36 Pd   -0.02559    0.01691   -0.01022
 37 Au   -0.00252   -0.00055    0.00941
 38 Pd   -0.01666   -0.01853   -0.03335
 39 Pd    0.01869    0.01075   -0.01132
 40 Pd   -0.02836    0.02562    0.01784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964150   -0.008637   10.016322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002782    1.992648   10.003291    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.973702    1.995075   12.009679    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001942   -0.010505   12.003002    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972702   -0.012980   14.021024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002733    2.008695   14.029220    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972863    2.014117   16.023377    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981940    0.012017   16.040665    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.955717   -0.015540   18.013093    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993019    1.971764   18.025856    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.947868    4.020576    9.999869    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976110    6.028016    9.888798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975213    6.025067   12.010913    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006290    4.021361   11.987532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978339    4.022020   14.040897    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982378    6.018660   14.013100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973752    6.008149   16.018941    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980512    3.999187   16.042440    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949193    4.027476   18.007678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973173    6.057269   18.041860    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.987703    4.005148   19.881494    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.026282    0.014098    9.910151    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.977197    2.027203   10.008035    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014625    1.998157   12.009249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973984   -0.009723   12.001252    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008998    0.010624   13.985572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967519    2.006526   14.032417    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011036    2.014162   16.027736    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989814    0.008353   16.002307    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029103    0.004302   18.026817    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.986730    1.987326   18.114963    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.048988    4.000758   10.019973    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999624    5.993447   10.038076    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012800    6.025951   12.002714    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974095    4.020798   12.031065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010337    3.997430   14.025518    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992822    6.012281   14.003778    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011446    6.003310   16.025484    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994234    4.000686   16.044978    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043897    4.007522   18.031557    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.010087    6.035492   18.009617    ( 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 11:46:04  -118.475894  -3.04
iter:   2 11:46:42  -121.722009  -2.64  -2.58
iter:   3 11:47:19  -118.368445  -3.05  -1.97
iter:   4 11:47:57  -118.310269  -3.89  -2.86
iter:   5 11:48:35  -118.308932c -4.73  -3.39
iter:   6 11:49:12  -118.307142c -5.00  -3.43
iter:   7 11:49:50  -118.306646c -5.25  -3.58
iter:   8 11:50:28  -118.306647c -5.83  -3.77
iter:   9 11:51:06  -118.307342c -5.83  -3.82
iter:  10 11:51:43  -118.306499c -6.08  -3.67
iter:  11 11:52:21  -118.306408c -6.23  -4.06c
iter:  12 11:52:59  -118.306424c -6.58  -4.18c
iter:  13 11:53:37  -118.306364c -6.82  -4.18c
iter:  14 11:54:15  -118.306330c -6.89  -4.35c
iter:  15 11:54:53  -118.306359c -6.81  -4.49c
iter:  16 11:55:31  -118.306288c -7.38  -4.27c
iter:  17 11:56:10  -118.306302c -7.45c -4.58c

Converged after 17 iterations.

Dipole moment: (-0.732866, 0.408971, 0.045975) |e|*Ang

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

Kinetic:       -200.548815
Potential:      +24.047120
External:        +0.000000
XC:             +62.388727
Entropy (-ST):   -2.291389
Local:           -3.047640
--------------------------
Free energy:   -119.451997
Extrapolated:  -118.306302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38285    1.40854
  0   307     -0.35592    1.29060
  0   308     -0.30980    1.06849
  0   309     -0.30203    1.02977

  1   306     -0.32616    1.14926
  1   307     -0.30402    1.03967
  1   308     -0.30209    1.03007
  1   309     -0.26525    0.84705


Fermi level: -0.29608

No gap

Forces in eV/Ang:
  0 Pd    0.00299    0.00713   -0.00205
  1 Pd    0.00083    0.00033   -0.00923
  2 Au   -0.00318   -0.01224    0.00288
  3 Pd   -0.00466   -0.00374   -0.00534
  4 Pd    0.00318    0.00892   -0.02876
  5 Pd    0.00843    0.00359    0.00110
  6 Pd    0.00142   -0.00723    0.00254
  7 Au   -0.00009    0.01882   -0.02405
  8 Pd    0.01895    0.00473    0.00627
  9 Pd    0.00158   -0.01176   -0.00462
 10 Pd    0.02016   -0.00562    0.01059
 11 Au    0.00029   -0.00804    0.00369
 12 Pd    0.00200    0.00483    0.00927
 13 Au    0.00972    0.00997    0.00762
 14 Pd    0.01890   -0.00063    0.01321
 15 Pd    0.00763   -0.01474   -0.01585
 16 Pd   -0.02154    0.00268   -0.00152
 17 Pd   -0.00095   -0.00994    0.01841
 18 Pd    0.00076    0.00274   -0.00218
 19 Pd    0.00415   -0.00118   -0.01011
 20 Au    0.00008   -0.00029    0.01061
 21 Au    0.00563    0.00010   -0.00293
 22 Pd    0.01110   -0.00725    0.02252
 23 Pd   -0.00429    0.00281   -0.00116
 24 Pd    0.00856    0.01146    0.01620
 25 Pd   -0.00797    0.00729    0.00764
 26 Pd   -0.00605   -0.00816   -0.02424
 27 Pd   -0.00082   -0.01007    0.00670
 28 Pd    0.00079   -0.00494    0.00487
 29 Pd   -0.00959   -0.00727    0.01367
 30 Au    0.00079    0.00110    0.02155
 31 Pd   -0.01281    0.00404   -0.00438
 32 Pd   -0.00185    0.00170   -0.00178
 33 Pd   -0.00362   -0.00871    0.00387
 34 Pd   -0.00603   -0.00266    0.00070
 35 Pd   -0.02307   -0.00004   -0.01440
 36 Pd   -0.00694    0.00675   -0.00263
 37 Au    0.01850    0.00452    0.00800
 38 Pd    0.00119    0.01264   -0.03089
 39 Pd   -0.00664    0.00282    0.01084
 40 Pd   -0.01575    0.00110    0.00526

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.321    13.321   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.467    60.467   1.3% ||
Hamiltonian:                                 8.416     0.041   0.0% |
 Atomic:                                     1.898     1.203   0.0% |
  XC Correction:                             0.696     0.696   0.0% |
 Calculate atomic Hamiltonians:              4.085     4.085   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 2.360     2.360   0.1% |
LCAO initialization:                        61.602     0.381   0.0% |
 LCAO eigensolver:                           5.704     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.283     0.283   0.0% |
  Potential matrix:                          5.328     5.328   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              54.261    54.261   1.2% |
 Set positions (LCAO WFS):                   1.256     0.243   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.708     0.708   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.445     0.445   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                4473.625   458.901   9.9% |---|
 Davidson:                                3483.846   752.300  16.2% |-----|
  Apply H:                                 298.908   292.243   6.3% |--|
   HMM T:                                    6.665     6.665   0.1% |
  Subspace diag:                           586.831     0.027   0.0% |
   calc_h_matrix:                          412.188   101.039   2.2% ||
    Apply H:                               311.149   303.724   6.5% |--|
     HMM T:                                  7.425     7.425   0.2% |
   diagonalize:                             12.946    12.946   0.3% |
   rotate_psi:                             161.670   161.670   3.5% ||
  calc. matrices:                         1264.507   631.768  13.6% |----|
   Apply H:                                632.739   618.371  13.3% |----|
    HMM T:                                  14.368    14.368   0.3% |
  diagonalize:                             274.780   274.780   5.9% |-|
  rotate_psi:                              306.520   306.520   6.6% |--|
 Density:                                  322.485     0.005   0.0% |
  Atomic density matrices:                   1.188     1.188   0.0% |
  Mix:                                     121.635   121.635   2.6% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          199.572   199.566   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              194.900     0.961   0.0% |
  Atomic:                                   43.481    27.470   0.6% |
   XC Correction:                           16.011    16.011   0.3% |
  Calculate atomic Hamiltonians:            96.728    96.728   2.1% ||
  Communicate:                               0.017     0.017   0.0% |
  Poisson:                                   0.681     0.681   0.0% |
  XC 3D grid:                               53.032    53.032   1.1% |
 Orthonormalize:                            13.493     0.002   0.0% |
  calc_s_matrix:                             2.173     2.173   0.0% |
  inverse-cholesky:                          0.194     0.194   0.0% |
  projections:                               7.497     7.497   0.2% |
  rotate_psi_s:                              3.627     3.627   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.549    26.549   0.6% |
-------------------------------------------------------------------
Total:                                              4644.448 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:56:21 2023
