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

User:   lacmarco@node439.cluster
Date:   Mon Mar 27 09:23:57 2023
Arch:   x86_64
Pid:    39192
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 181.25 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  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    PdPd      Au   |  
 |   Au     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     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 09:26:30  -147.782401
iter:   2 09:27:30  -137.692335  -1.33  -1.21
iter:   3 09:28:29  -132.560361  -1.38  -1.27
iter:   4 09:29:27  -169.986000  -0.70  -1.33
iter:   5 09:30:26  -125.690992  -0.99  -1.30
iter:   6 09:31:24  -118.175452  -1.70  -1.75
iter:   7 09:32:22  -118.815431  -2.32  -1.79
iter:   8 09:33:21  -116.898256  -1.98  -1.83
iter:   9 09:34:19  -114.910212  -2.45  -1.88
iter:  10 09:35:18  -114.765789  -2.50  -2.06
iter:  11 09:36:17  -114.686374c -2.96  -2.19
iter:  12 09:37:16  -114.606031c -3.44  -2.28
iter:  13 09:38:14  -114.497189c -2.96  -2.36
iter:  14 09:39:11  -114.467189c -3.27  -2.48
iter:  15 09:40:09  -114.552537c -3.62  -2.64
iter:  16 09:41:07  -114.429026c -4.21  -2.53
iter:  17 09:42:04  -114.421685c -4.06  -2.79
iter:  18 09:43:02  -114.421004c -4.03  -2.88
iter:  19 09:43:59  -114.418483c -4.58  -2.90
iter:  20 09:44:57  -114.416533c -4.75  -2.99
iter:  21 09:45:55  -114.418341c -4.57  -3.13
iter:  22 09:46:52  -114.415801c -5.23  -3.20
iter:  23 09:47:50  -114.412541c -5.37  -3.29
iter:  24 09:48:47  -114.412799c -5.26  -3.66
iter:  25 09:49:45  -114.412724c -6.41  -3.82
iter:  26 09:50:45  -114.412742c -6.31  -3.85
iter:  27 09:51:45  -114.412821c -6.24  -3.91
iter:  28 09:52:47  -114.413613c -5.91  -3.96
iter:  29 09:53:48  -114.412686c -6.47  -3.64
iter:  30 09:54:49  -114.412713c -7.40c -4.51c

Converged after 30 iterations.

Dipole moment: (-2.577406, -0.134994, 0.039641) |e|*Ang

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

Kinetic:       -172.491186
Potential:       +5.963411
External:        +0.000000
XC:             +56.171907
Entropy (-ST):   -2.188778
Local:           -2.962457
--------------------------
Free energy:   -115.507102
Extrapolated:  -114.412713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46833    1.35288
  0   299     -0.43489    1.19882
  0   300     -0.41256    1.08963
  0   301     -0.38751    0.96463

  1   298     -0.46493    1.33789
  1   299     -0.42864    1.16864
  1   300     -0.40680    1.06100
  1   301     -0.34386    0.75165


Fermi level: -0.39459

No gap

Forces in eV/Ang:
  0 Au    0.00545    0.00546   -0.29248
  1 Pd   -0.00143   -0.00178    0.10120
  2 Pd    0.01023    0.16672   -0.19165
  3 Pd    0.16716    0.00981   -0.19165
  4 Pd   -0.13554   -0.13581   -0.01302
  5 Au   -0.35542   -0.35541   -0.35036
  6 Pd   -0.11583   -0.11934    0.35563
  7 Pd   -0.11906   -0.11613    0.35564
  8 Pd    0.00624    0.00583   -0.24826
  9 Pd   -0.11708   -0.11749    0.07240
 10 Pd   -0.00620   -0.00182    0.24440
 11 Pd    0.00282    0.00310    0.11516
 12 Pd   -0.10740   -0.16609   -0.04567
 13 Pd   -0.26692   -0.00610   -0.36848
 14 Pd   -0.27113    0.13474   -0.11087
 15 Au   -0.17406    0.34970   -0.15642
 16 Pd   -0.22695    0.11578    0.21171
 17 Au   -0.34093    0.17531    0.67998
 18 Pd   -0.12309   -0.00442   -0.09008
 19 Pd    0.00713    0.12571   -0.06899
 20 Pd   -0.00146   -0.00656    0.24441
 21 Pd    0.00343    0.00249    0.11515
 22 Pd   -0.00567   -0.26735   -0.36848
 23 Pd   -0.16567   -0.10783   -0.04566
 24 Pd    0.13501   -0.27142   -0.11088
 25 Au    0.34969   -0.17405   -0.15642
 26 Au    0.17530   -0.34092    0.67998
 27 Pd    0.11605   -0.22722    0.21171
 28 Pd   -0.00400   -0.12349   -0.09007
 29 Pd    0.12612    0.00671   -0.06900
 30 Au   -0.00004   -0.00003   -0.32345
 31 Pd   -0.00028   -0.00063    0.14041
 32 Pd    0.10573    0.25717   -0.20991
 33 Pd    0.25760    0.10529   -0.20992
 34 Au    0.36628    0.36629   -0.36106
 35 Pd    0.12923    0.12893    0.03244
 36 Pd    0.23278    0.23580    0.35730
 37 Pd    0.23609    0.23250    0.35730
 38 Pd    0.12532    0.12490    0.06536
 39 Pd   -0.00779   -0.00819   -0.21956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988755    0.000546    9.970752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993513    2.005269   10.010120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989232    2.022120   11.986283    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010373    0.000981   11.986282    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974655   -0.013581   14.009593    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.958114    1.969906   13.975859    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976626    1.993514   16.051906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981751   -0.011613   16.051906    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988833    0.000583   17.996963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981949    1.993698   18.029029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987589    4.010712   10.024440    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993939    6.016652   10.011516    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977469    5.999733   12.000880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966964    4.010285   11.968599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961096    4.024368   13.999807    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976251    6.051312   13.995253    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965514    6.027920   16.037513    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.959564    4.028426   16.084340    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975900    4.010453   18.012782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994370    6.028913   18.014891    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998958   -0.000656   10.024441    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983104    2.005696   10.011515    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998537    1.978712   11.968599    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966195   -0.010783   12.000881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012605   -0.027142   13.999807    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.017730    1.988043   13.995253    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.016634    1.971356   16.084340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994367   -0.022722   16.037513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998704   -0.012349   18.012782    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995374    2.006119   18.014890    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999100    4.010892    9.967655    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982734    6.016280   10.014041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009677    6.042060   11.984456    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.008522    4.021424   11.984456    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.035732    4.047524   13.974789    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995685    6.029236   14.014138    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.022382    6.039922   16.052072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.006371    4.034145   16.052072    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011636    4.023385   18.028326    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981983    6.015523   17.999833    ( 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 09:56:25  -122.575801  -1.23
iter:   2 09:57:30  -131.731695  -1.46  -1.78
iter:   3 09:58:36  -121.722148  -1.65  -1.64
iter:   4 09:59:40  -115.597215  -2.51  -1.82
iter:   5 10:00:46  -115.090117  -2.62  -2.27
iter:   6 10:01:51  -114.754127  -2.99  -2.33
iter:   7 10:02:56  -114.643714  -3.17  -2.54
iter:   8 10:04:00  -114.622729c -3.38  -2.75
iter:   9 10:05:05  -114.636021c -4.22  -2.91
iter:  10 10:06:10  -114.616440c -4.63  -2.84
iter:  11 10:07:14  -114.611857c -4.32  -3.01
iter:  12 10:08:18  -114.612991c -4.78  -3.21
iter:  13 10:09:24  -114.613252c -5.14  -3.35
iter:  14 10:10:28  -114.611367c -4.86  -3.35
iter:  15 10:11:32  -114.611953c -5.17  -3.64
iter:  16 10:12:36  -114.612074c -5.75  -3.61
iter:  17 10:13:39  -114.611272c -5.81  -3.59
iter:  18 10:14:43  -114.611091c -5.92  -3.87
iter:  19 10:15:47  -114.611158c -6.34  -4.00c
iter:  20 10:16:51  -114.610993c -6.27  -4.04c
iter:  21 10:17:55  -114.610968c -6.66  -4.13c
iter:  22 10:18:59  -114.611221c -6.53  -4.19c
iter:  23 10:20:02  -114.610953c -6.60  -3.97
iter:  24 10:21:06  -114.610978c -7.19  -4.32c
iter:  25 10:22:10  -114.610985c -7.52c -4.57c

Converged after 25 iterations.

Dipole moment: (-0.431338, 4.327140, 0.042724) |e|*Ang

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

Kinetic:       -179.049658
Potential:      +11.959492
External:        +0.000000
XC:             +56.547656
Entropy (-ST):   -2.218937
Local:           -2.959007
--------------------------
Free energy:   -115.720453
Extrapolated:  -114.610985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45703    1.29457
  0   299     -0.43306    1.18167
  0   300     -0.40964    1.06647
  0   301     -0.38479    0.94239

  1   298     -0.47425    1.37105
  1   299     -0.42953    1.16454
  1   300     -0.40045    1.02062
  1   301     -0.35920    0.81648


Fermi level: -0.39632

No gap

Forces in eV/Ang:
  0 Au   -0.01583   -0.01603   -0.14392
  1 Pd   -0.01983   -0.02015   -0.04745
  2 Pd   -0.04558   -0.08947   -0.18606
  3 Pd   -0.08918   -0.04580   -0.18601
  4 Pd   -0.07994   -0.07995   -0.05477
  5 Au    0.15428    0.15404    0.21150
  6 Pd    0.00227   -0.02356    0.01241
  7 Pd   -0.02334    0.00213    0.01241
  8 Pd   -0.01923   -0.01958    0.02141
  9 Pd   -0.08735   -0.08752    0.16733
 10 Pd   -0.02736    0.01785   -0.02630
 11 Pd   -0.01739    0.02249    0.01550
 12 Pd   -0.02810    0.10408   -0.08712
 13 Pd    0.07860    0.03129   -0.00879
 14 Pd    0.05133    0.05937    0.12418
 15 Au    0.00925   -0.12130    0.09605
 16 Pd    0.00118    0.04127    0.00894
 17 Au    0.14972   -0.06376   -0.24296
 18 Pd   -0.14701    0.01435    0.18603
 19 Pd   -0.00877    0.13092    0.12400
 20 Pd    0.01814   -0.02765   -0.02631
 21 Pd    0.02266   -0.01757    0.01550
 22 Pd    0.03143    0.07873   -0.00878
 23 Pd    0.10414   -0.02827   -0.08704
 24 Pd    0.05956    0.05141    0.12424
 25 Au   -0.12114    0.00904    0.09608
 26 Au   -0.06360    0.14952   -0.24297
 27 Pd    0.04145    0.00126    0.00894
 28 Pd    0.01473   -0.14712    0.18597
 29 Pd    0.13130   -0.00917    0.12395
 30 Au    0.01824    0.01804   -0.17882
 31 Pd    0.01940    0.01909   -0.02187
 32 Pd   -0.00124   -0.04162   -0.13992
 33 Pd   -0.04148   -0.00155   -0.13987
 34 Au   -0.13455   -0.13464    0.10667
 35 Pd    0.06744    0.06707    0.02243
 36 Pd   -0.05085   -0.04874   -0.02000
 37 Pd   -0.04847   -0.05113   -0.02000
 38 Pd    0.08428    0.08387    0.08459
 39 Pd    0.01892    0.01858    0.09658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987445   -0.000780    9.954669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991772    2.003495   10.007232    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985395    2.016380   11.967768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004664   -0.002880   11.967773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.966050   -0.022190   14.004673    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967183    1.978954   13.989963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975408    1.990008   16.057329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978267   -0.012846   16.057329    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987238   -0.001047   17.995792    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.972925    1.984655   18.044459    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985136    4.012241   10.025140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992461    6.018644   10.014270    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973714    6.006751   11.992750    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970536    4.012931   11.963334    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962245    4.031175   14.009247    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.974929    6.045040   14.001691    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962845    6.032922   16.040877    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.968413    4.025025   16.071528    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961618    4.011646   18.027851    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993694    6.041829   18.024826    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000517   -0.003140   10.025140    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.985116    2.004199   10.014269    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001199    1.982290   11.963334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.973223   -0.014558   11.992758    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.019431   -0.025989   14.009251    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.011473    1.986702   14.001694    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.013247    1.980188   16.071528    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.999387   -0.025389   16.040876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999935   -0.026647   18.027847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.008327    2.005404   18.024821    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000685    4.012460    9.948161    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984417    6.017932   10.013855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010861    6.041583   11.969730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.008063    4.022576   11.969733    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.028511    4.040295   13.979650    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.003125    6.036641   14.016484    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.020806    6.038566   16.054699    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.005042    4.032541   16.054698    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.020492    4.032201   18.036477    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983533    6.017038   18.005546    ( 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 10:23:45  -115.730924  -2.32
iter:   2 10:24:49  -122.913176  -2.08  -2.18
iter:   3 10:25:53  -115.197981  -2.38  -1.81
iter:   4 10:26:57  -114.737129  -3.18  -2.40
iter:   5 10:28:00  -114.679676  -3.73  -2.72
iter:   6 10:29:05  -114.674473c -4.27  -2.88
iter:   7 10:30:09  -114.653244c -4.39  -2.95
iter:   8 10:31:14  -114.650442c -4.58  -3.27
iter:   9 10:32:18  -114.650077c -5.20  -3.44
iter:  10 10:33:25  -114.650314c -5.44  -3.55
iter:  11 10:34:30  -114.650465c -5.71  -3.62
iter:  12 10:35:36  -114.650422c -5.88  -3.75
iter:  13 10:36:42  -114.650501c -6.12  -3.88
iter:  14 10:37:48  -114.650492c -6.22  -3.96
iter:  15 10:38:54  -114.650327c -6.35  -4.00c
iter:  16 10:40:00  -114.650169c -6.49  -4.11c
iter:  17 10:41:05  -114.649967c -6.54  -4.18c
iter:  18 10:42:10  -114.649953c -7.15  -4.25c
iter:  19 10:43:17  -114.649919c -7.11  -4.39c
iter:  20 10:44:23  -114.649955c -7.37  -4.50c
iter:  21 10:45:28  -114.649983c -7.46c -4.53c

Converged after 21 iterations.

Dipole moment: (-0.076183, 6.102244, 0.046082) |e|*Ang

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

Kinetic:       -182.846690
Potential:      +15.131426
External:        +0.000000
XC:             +57.137302
Entropy (-ST):   -2.221360
Local:           -2.961342
--------------------------
Free energy:   -115.760663
Extrapolated:  -114.649983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45684    1.28886
  0   299     -0.43478    1.18490
  0   300     -0.40869    1.05655
  0   301     -0.38539    0.94015

  1   298     -0.47464    1.36819
  1   299     -0.43331    1.17778
  1   300     -0.40032    1.01473
  1   301     -0.36417    0.83547


Fermi level: -0.39737

No gap

Forces in eV/Ang:
  0 Au   -0.01861   -0.01882   -0.16168
  1 Pd    0.00658    0.00628   -0.04954
  2 Pd    0.01900   -0.04056    0.02556
  3 Pd   -0.04036    0.01891    0.02555
  4 Pd    0.04838    0.04834   -0.05385
  5 Au   -0.02326   -0.02342   -0.01541
  6 Pd    0.02272    0.01943   -0.01685
  7 Pd    0.01959    0.02248   -0.01683
  8 Pd   -0.02583   -0.02614    0.06074
  9 Pd   -0.01743   -0.01744    0.06688
 10 Pd    0.00258    0.02520   -0.04734
 11 Pd   -0.02018   -0.00895   -0.03380
 12 Pd    0.01669    0.03442   -0.03246
 13 Pd    0.04342   -0.00326    0.01007
 14 Pd   -0.01092   -0.02522    0.00953
 15 Au    0.04256    0.00489   -0.01442
 16 Pd    0.04744   -0.04098    0.05076
 17 Au    0.00779   -0.00890    0.07450
 18 Pd   -0.01464    0.03207    0.06640
 19 Pd   -0.02994    0.01131    0.05469
 20 Pd    0.02549    0.00236   -0.04733
 21 Pd   -0.00878   -0.02034   -0.03381
 22 Pd   -0.00313    0.04338    0.01006
 23 Pd    0.03462    0.01662   -0.03241
 24 Pd   -0.02504   -0.01101    0.00963
 25 Au    0.00502    0.04242   -0.01443
 26 Au   -0.00874    0.00766    0.07451
 27 Pd   -0.04083    0.04734    0.05078
 28 Pd    0.03232   -0.01448    0.06633
 29 Pd    0.01142   -0.03020    0.05465
 30 Au   -0.00249   -0.00268   -0.14079
 31 Pd    0.01486    0.01456   -0.07031
 32 Pd   -0.00762   -0.05624    0.01501
 33 Pd   -0.05610   -0.00779    0.01497
 34 Au    0.01690    0.01677   -0.02575
 35 Pd   -0.04852   -0.04869   -0.01840
 36 Pd   -0.02573   -0.02685   -0.01957
 37 Pd   -0.02663   -0.02605   -0.01957
 38 Pd    0.02378    0.02350    0.03748
 39 Pd    0.01917    0.01887    0.08278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985051   -0.003202    9.932116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992028    2.003709   10.001144    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986474    2.010609   11.965341    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998923   -0.001819   11.965344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968877   -0.019368   13.997400    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.966544    1.978293   13.991549    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977419    1.991037   16.057438    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979321   -0.010866   16.057441    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983972   -0.004357   18.001814    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.968415    1.980137   18.056074    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984753    4.015426   10.020462    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989845    6.018198   10.011451    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974391    6.012189   11.986924    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.975896    4.013273   11.962501    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960961    4.030416   14.012672    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979013    6.044397   14.001606    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967029    6.029915   16.047676    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.971157    4.023384   16.077275    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955995    4.015493   18.039083    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990224    6.046723   18.033421    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.003742   -0.003555   10.020463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984694    2.001560   10.011448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001561    1.987646   11.962501    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978687   -0.013894   11.986940    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018698   -0.027282   14.012688    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.010848    1.990767   14.001608    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.011626    1.982913   16.077274    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996403   -0.021214   16.047678    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003822   -0.032257   18.039071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.013244    2.001893   18.033409    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000836    4.012586    9.926950    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.986506    6.019979   10.006260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010490    6.035628   11.967129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.002128    4.022177   11.967129    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.028961    4.040729   13.977599    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999961    6.033448   14.015133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.017881    6.035582   16.053760    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.002090    4.029573   16.053760    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.025669    4.037336   18.042889    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986050    6.019512   18.015885    ( 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 10:47:06  -115.049896  -2.71
iter:   2 10:48:13  -114.857817  -2.68  -2.37
iter:   3 10:49:19  -114.864820c -3.57  -2.64
iter:   4 10:50:24  -114.676553c -4.10  -2.52
iter:   5 10:51:30  -114.671345c -4.74  -3.11
iter:   6 10:52:36  -114.667139c -4.56  -3.24
iter:   7 10:53:41  -114.666238c -5.07  -3.48
iter:   8 10:54:46  -114.666187c -5.65  -3.61
iter:   9 10:55:51  -114.666358c -5.56  -3.67
iter:  10 10:56:57  -114.666514c -5.84  -3.77
iter:  11 10:58:03  -114.666471c -6.30  -3.99
iter:  12 10:59:08  -114.666333c -6.68  -4.02c
iter:  13 11:00:15  -114.666205c -6.27  -4.18c
iter:  14 11:01:21  -114.666097c -6.67  -4.37c
iter:  15 11:02:26  -114.666055c -7.07  -4.50c
iter:  16 11:03:31  -114.666028c -7.38  -4.61c
iter:  17 11:04:37  -114.666023c -7.55c -4.75c

Converged after 17 iterations.

Dipole moment: (-0.016409, 6.193435, 0.048420) |e|*Ang

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

Kinetic:       -186.729232
Potential:      +18.365625
External:        +0.000000
XC:             +57.774128
Entropy (-ST):   -2.220978
Local:           -2.966054
--------------------------
Free energy:   -115.776512
Extrapolated:  -114.666023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46073    1.29302
  0   299     -0.43901    1.19089
  0   300     -0.41024    1.04939
  0   301     -0.38754    0.93603

  1   298     -0.47871    1.37288
  1   299     -0.43871    1.18944
  1   300     -0.40024    0.99941
  1   301     -0.36907    0.84485


Fermi level: -0.40035

No gap

Forces in eV/Ang:
  0 Au    0.00407    0.00389   -0.11470
  1 Pd    0.00277    0.00249   -0.03223
  2 Pd    0.01283    0.01251   -0.01145
  3 Pd    0.01269    0.01266   -0.01145
  4 Pd   -0.00214   -0.00236    0.01733
  5 Au   -0.00067   -0.00081   -0.02601
  6 Pd    0.00934    0.00972    0.02189
  7 Pd    0.00992    0.00909    0.02189
  8 Pd   -0.00813   -0.00835    0.03982
  9 Pd   -0.00918   -0.00919    0.03450
 10 Pd   -0.00042    0.00337   -0.01235
 11 Pd   -0.00007   -0.00376   -0.03307
 12 Pd    0.00892   -0.01486   -0.00629
 13 Pd   -0.00164   -0.01261   -0.01332
 14 Pd    0.01415    0.00520   -0.02707
 15 Au   -0.01310    0.00142   -0.01430
 16 Pd    0.00496   -0.00741    0.00397
 17 Au   -0.01474   -0.00483    0.09896
 18 Pd    0.00096    0.00980    0.03095
 19 Pd   -0.00920   -0.00177    0.03341
 20 Pd    0.00366   -0.00062   -0.01233
 21 Pd   -0.00359   -0.00023   -0.03310
 22 Pd   -0.01245   -0.00185   -0.01332
 23 Pd   -0.01466    0.00878   -0.00628
 24 Pd    0.00537    0.01399   -0.02704
 25 Au    0.00151   -0.01319   -0.01431
 26 Au   -0.00474   -0.01482    0.09891
 27 Pd   -0.00717    0.00473    0.00403
 28 Pd    0.00998    0.00102    0.03091
 29 Pd   -0.00172   -0.00937    0.03341
 30 Au   -0.00022   -0.00037   -0.08777
 31 Pd   -0.00473   -0.00501   -0.05396
 32 Pd   -0.00062    0.00043   -0.02452
 33 Pd    0.00062   -0.00079   -0.02457
 34 Au   -0.00570   -0.00584    0.00638
 35 Pd    0.00463    0.00449    0.00154
 36 Pd    0.00268   -0.00422    0.03001
 37 Pd   -0.00402    0.00241    0.02994
 38 Pd    0.01465    0.01451    0.02732
 39 Pd    0.00360    0.00336    0.03968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.983740   -0.004569    9.891850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992237    2.003832    9.990673    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988480    2.007459   11.956625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995835    0.000139   11.956629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968099   -0.020189   13.993993    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967827    1.979531   13.991318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979981    1.992379   16.063181    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980722   -0.008374   16.063185    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979862   -0.008544   18.012308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.961168    1.972879   18.074292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983771    4.018643   10.015542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987614    6.017750   10.004609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975300    6.015027   11.979580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979944    4.012004   11.957754    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962432    4.032715   14.012677    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979047    6.043051   14.000517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.969840    6.027959   16.054305    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.972353    4.020755   16.096075    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948359    4.020199   18.056104    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986023    6.053357   18.047718    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.007046   -0.004603   10.015547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984297    1.999279   10.004599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000340    1.991656   11.957754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981581   -0.013025   11.979604    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.021051   -0.025846   14.012709    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.009533    1.990766   14.000517    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.009030    1.984077   16.096065    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994509   -0.018450   16.054319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008597   -0.039879   18.056079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.019913    1.997624   18.047699    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.001311    4.013014    9.891367    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.987592    6.020977    9.991716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010570    6.031735   11.956980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.998286    4.022200   11.956970    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.026932    4.038661   13.978019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000624    6.034057   14.015096    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.016197    6.032722   16.059452    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.999293    4.027804   16.059441    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.034300    4.045903   18.054319    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988834    6.022214   18.031205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:06:13  -116.328456  -2.21
iter:   2 11:07:18  -116.445741  -2.05  -2.05
iter:   3 11:08:23  -118.433946  -2.40  -2.14
iter:   4 11:09:28  -114.716052  -3.06  -1.95
iter:   5 11:10:34  -114.696886  -3.97  -2.93
iter:   6 11:11:39  -114.687441c -4.23  -3.00
iter:   7 11:12:45  -114.682846c -4.29  -3.11
iter:   8 11:13:51  -114.678760c -5.03  -3.21
iter:   9 11:14:54  -114.678272c -5.39  -3.42
iter:  10 11:15:54  -114.679763c -5.63  -3.52
iter:  11 11:17:13  -114.678430c -5.29  -3.45
iter:  12 11:18:25  -114.678405c -5.95  -3.78
iter:  13 11:19:24  -114.677956c -6.02  -3.96
iter:  14 11:20:23  -114.677838c -5.96  -4.11c
iter:  15 11:21:22  -114.677709c -6.69  -4.09c
iter:  16 11:22:21  -114.677621c -6.97  -4.26c
iter:  17 11:23:19  -114.677572c -7.00  -4.35c
iter:  18 11:24:18  -114.677547c -6.85  -4.49c
iter:  19 11:25:17  -114.677568c -7.49c -4.64c

Converged after 19 iterations.

Dipole moment: (0.120663, 6.426201, 0.052782) |e|*Ang

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

Kinetic:       -192.590145
Potential:      +23.224338
External:        +0.000000
XC:             +58.801792
Entropy (-ST):   -2.222295
Local:           -3.002405
--------------------------
Free energy:   -115.788715
Extrapolated:  -114.677568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46514    1.29498
  0   299     -0.44432    1.19726
  0   300     -0.41057    1.03112
  0   301     -0.38977    0.92725

  1   298     -0.48377    1.37748
  1   299     -0.44670    1.20866
  1   300     -0.39933    0.97495
  1   301     -0.37650    0.86168


Fermi level: -0.40434

No gap

Forces in eV/Ang:
  0 Au    0.01223    0.01208    0.00210
  1 Pd    0.00385    0.00361   -0.01527
  2 Pd    0.00047    0.01220   -0.00936
  3 Pd    0.01236    0.00025   -0.00936
  4 Pd    0.00549    0.00530    0.04200
  5 Au   -0.00980   -0.00994   -0.00903
  6 Pd   -0.01137    0.00538    0.01589
  7 Pd    0.00564   -0.01155    0.01590
  8 Pd    0.00263    0.00256    0.00872
  9 Pd    0.00298    0.00293    0.00680
 10 Pd    0.00697   -0.01116   -0.00341
 11 Pd    0.00841   -0.00212   -0.02626
 12 Pd   -0.00356   -0.00827   -0.01200
 13 Pd   -0.00551   -0.00662   -0.03782
 14 Pd    0.00224   -0.01407   -0.02760
 15 Au   -0.00070    0.01488   -0.00120
 16 Pd   -0.01653    0.00399   -0.01315
 17 Au   -0.03080    0.01153    0.06119
 18 Pd    0.01977   -0.00415   -0.00887
 19 Pd    0.00293   -0.01821    0.00336
 20 Pd   -0.01090    0.00676   -0.00340
 21 Pd   -0.00194    0.00824   -0.02630
 22 Pd   -0.00642   -0.00583   -0.03782
 23 Pd   -0.00810   -0.00377   -0.01204
 24 Pd   -0.01391    0.00196   -0.02758
 25 Au    0.01508   -0.00091   -0.00120
 26 Au    0.01159   -0.03092    0.06113
 27 Pd    0.00424   -0.01677   -0.01313
 28 Pd   -0.00407    0.01956   -0.00887
 29 Pd   -0.01820    0.00285    0.00334
 30 Au   -0.00560   -0.00574    0.01039
 31 Pd   -0.00631   -0.00656   -0.01993
 32 Pd    0.00317    0.00261   -0.00377
 33 Pd    0.00278    0.00301   -0.00380
 34 Au    0.01041    0.01029    0.02143
 35 Pd   -0.00501   -0.00511   -0.00108
 36 Pd    0.01063    0.02392    0.02212
 37 Pd    0.02409    0.01045    0.02203
 38 Pd   -0.00514   -0.00510    0.02635
 39 Pd    0.00081    0.00073   -0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984651   -0.003683    9.886085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992624    2.004180    9.987283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988593    2.007452   11.953938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995855    0.000222   11.953942    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968693   -0.019620   13.997319    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967542    1.979224   13.991541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979177    1.993129   16.065291    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981508   -0.009206   16.065297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979394   -0.009033   18.014894    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.960114    1.971816   18.078410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984316    4.018084   10.014065    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988005    6.017528   10.000910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974957    6.015476   11.976668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980691    4.011364   11.953199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962939    4.031428   14.010606    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979567    6.043890   14.000775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968775    6.028051   16.054085    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.970110    4.021325   16.103561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948751    4.020587   18.058482    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985602    6.052910   18.050673    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006528   -0.004090   10.014072    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984102    1.999644   10.000895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999727    1.992365   11.953198    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982055   -0.013397   11.976688    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.019790   -0.025373   14.010643    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.010399    1.991258   14.000776    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.009611    1.981814   16.103542    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994637   -0.019546   16.054103    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.009005   -0.039508   18.058455    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.019473    1.997183   18.050651    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000818    4.012498    9.886860    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.987303    6.020648    9.987449    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010844    6.030769   11.955009    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.997347    4.022448   11.954994    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.027296    4.039007   13.980774    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999981    6.033395   14.014897    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.016611    6.034539   16.061980    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.001139    4.028185   16.061959    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.035272    4.046868   18.059159    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989505    6.022863   18.032814    ( 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 11:26:36  -114.866216  -3.25
iter:   2 11:27:36  -115.525724  -2.98  -2.54
iter:   3 11:28:33  -115.109220  -3.14  -2.24
iter:   4 11:29:30  -114.684423  -4.00  -2.38
iter:   5 11:30:29  -114.682958  -4.77  -3.43
iter:   6 11:31:27  -114.680163c -5.01  -3.43
iter:   7 11:32:25  -114.679724c -5.46  -3.79
iter:   8 11:33:24  -114.679613c -6.28  -3.92
iter:   9 11:34:23  -114.679650c -6.22  -3.99
iter:  10 11:35:21  -114.679853c -6.54  -4.03c
iter:  11 11:36:19  -114.679607c -6.48  -3.92
iter:  12 11:37:17  -114.679606c -6.79  -4.31c
iter:  13 11:38:16  -114.679553c -7.28  -4.50c
iter:  14 11:39:14  -114.679550c -7.00  -4.52c
iter:  15 11:40:12  -114.679532c -7.65c -4.70c

Converged after 15 iterations.

Dipole moment: (0.138123, 6.423993, 0.052624) |e|*Ang

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

Kinetic:       -194.231285
Potential:      +24.620506
External:        +0.000000
XC:             +59.054318
Entropy (-ST):   -2.223110
Local:           -3.011515
--------------------------
Free energy:   -115.791086
Extrapolated:  -114.679532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46705    1.29489
  0   299     -0.44659    1.19893
  0   300     -0.41191    1.02823
  0   301     -0.39123    0.92496

  1   298     -0.48672    1.38189
  1   299     -0.44955    1.21309
  1   300     -0.39964    0.96691
  1   301     -0.37882    0.86364


Fermi level: -0.40626

No gap

Forces in eV/Ang:
  0 Au    0.00777    0.00762    0.00880
  1 Pd   -0.00087   -0.00109   -0.02455
  2 Pd   -0.00073    0.00149   -0.00080
  3 Pd    0.00164   -0.00091   -0.00081
  4 Pd    0.00103    0.00081    0.01269
  5 Au    0.00441    0.00424    0.00069
  6 Pd   -0.00265   -0.00151    0.01412
  7 Pd   -0.00134   -0.00279    0.01413
  8 Pd    0.00238    0.00232    0.01498
  9 Pd    0.00009    0.00000    0.01542
 10 Pd    0.00094   -0.00757   -0.01496
 11 Pd    0.00655    0.00171   -0.02820
 12 Pd    0.00149   -0.00265   -0.00014
 13 Pd   -0.00057    0.00046   -0.00568
 14 Pd    0.01196   -0.00063   -0.01508
 15 Au   -0.00605   -0.00574   -0.00414
 16 Pd   -0.00556    0.00156   -0.00876
 17 Au   -0.00229    0.00128    0.01264
 18 Pd    0.00809   -0.00332    0.01311
 19 Pd    0.00197   -0.00733    0.01725
 20 Pd   -0.00735    0.00072   -0.01496
 21 Pd    0.00190    0.00638   -0.02823
 22 Pd    0.00066   -0.00082   -0.00566
 23 Pd   -0.00247    0.00132   -0.00016
 24 Pd   -0.00046    0.01175   -0.01507
 25 Au   -0.00559   -0.00621   -0.00416
 26 Au    0.00141   -0.00242    0.01262
 27 Pd    0.00169   -0.00571   -0.00876
 28 Pd   -0.00324    0.00792    0.01312
 29 Pd   -0.00729    0.00193    0.01719
 30 Au    0.00087    0.00072    0.00596
 31 Pd   -0.00403   -0.00425   -0.01867
 32 Pd    0.00060    0.00008   -0.00016
 33 Pd    0.00025    0.00042   -0.00014
 34 Au   -0.00507   -0.00527    0.02149
 35 Pd    0.00027    0.00012   -0.00724
 36 Pd    0.00425    0.00407    0.01409
 37 Pd    0.00421    0.00410    0.01408
 38 Pd   -0.00345   -0.00347    0.02544
 39 Pd    0.00089    0.00079    0.00439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985503   -0.002855    9.880697    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992985    2.004506    9.984113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988700    2.007445   11.951426    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995873    0.000299   11.951430    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969248   -0.019088   14.000429    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967276    1.978936   13.991749    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978427    1.993830   16.067263    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982242   -0.009983   16.067271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978956   -0.009490   18.017312    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959128    1.970823   18.082259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984826    4.017561   10.012685    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988370    6.017320    9.997452    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974636    6.015895   11.973944    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981390    4.010766   11.948941    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963413    4.030225   14.008671    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980054    6.044674   14.001018    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967780    6.028137   16.053880    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.968012    4.021857   16.110559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949118    4.020950   18.060706    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985209    6.052493   18.053436    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006044   -0.003611   10.012692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983920    1.999985    9.997432    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999155    1.993028   11.948939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982498   -0.013745   11.973963    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018610   -0.024930   14.008711    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.011208    1.991717   14.001019    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.010154    1.979699   16.110533    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994756   -0.020570   16.053900    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.009386   -0.039161   18.060677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.019062    1.996772   18.053411    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000356    4.012015    9.882646    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.987033    6.020340    9.983460    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011100    6.029866   11.953167    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996468    4.022679   11.953148    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.027636    4.039331   13.983350    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999380    6.032775   14.014711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.016998    6.036239   16.064344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.002864    4.028542   16.064313    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.036180    4.047770   18.063684    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990132    6.023471   18.034318    ( 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 11:41:39  -114.859192  -3.32
iter:   2 11:42:37  -116.244438  -2.90  -2.59
iter:   3 11:43:35  -114.854260  -3.14  -2.12
iter:   4 11:44:33  -114.686858  -4.03  -2.59
iter:   5 11:45:31  -114.682701c -4.72  -3.28
iter:   6 11:46:30  -114.680217c -4.95  -3.50
iter:   7 11:47:29  -114.679947c -5.60  -3.85
iter:   8 11:48:26  -114.679842c -6.36  -3.95
iter:   9 11:49:23  -114.679994c -6.38  -4.03c
iter:  10 11:50:20  -114.679915c -6.53  -3.99
iter:  11 11:51:19  -114.679873c -6.43  -3.98
iter:  12 11:52:19  -114.679904c -6.93  -4.36c
iter:  13 11:53:19  -114.679842c -7.33  -4.55c
iter:  14 11:54:17  -114.679835c -7.00  -4.57c
iter:  15 11:55:15  -114.679802c -7.73c -4.71c

Converged after 15 iterations.

Dipole moment: (0.155147, 6.421491, 0.053534) |e|*Ang

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

Kinetic:       -195.479518
Potential:      +25.666642
External:        +0.000000
XC:             +59.258689
Entropy (-ST):   -2.224024
Local:           -3.013603
--------------------------
Free energy:   -115.791814
Extrapolated:  -114.679802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46751    1.29471
  0   299     -0.44737    1.20027
  0   300     -0.41140    1.02315
  0   301     -0.39154    0.92401

  1   298     -0.48822    1.38615
  1   299     -0.45092    1.21722
  1   300     -0.39937    0.96302
  1   301     -0.37987    0.86633


Fermi level: -0.40677

No gap

Forces in eV/Ang:
  0 Au    0.00414    0.00399    0.01970
  1 Pd   -0.00444   -0.00466   -0.02871
  2 Pd   -0.00258   -0.00564    0.00362
  3 Pd   -0.00548   -0.00276    0.00362
  4 Pd   -0.00318   -0.00344   -0.01178
  5 Au    0.01571    0.01552    0.00559
  6 Pd    0.00295   -0.00820    0.01316
  7 Pd   -0.00807    0.00282    0.01315
  8 Pd    0.00249    0.00242    0.00751
  9 Pd   -0.00240   -0.00252    0.01347
 10 Pd   -0.00410   -0.00492   -0.02039
 11 Pd    0.00565    0.00444   -0.02565
 12 Pd    0.00552    0.00051    0.00732
 13 Pd    0.00175    0.00692    0.01569
 14 Pd    0.01911    0.01035   -0.01095
 15 Au   -0.01101   -0.02263   -0.00956
 16 Pd    0.00237    0.00052   -0.00693
 17 Au    0.02158   -0.00639   -0.02863
 18 Pd   -0.00229   -0.00349    0.02114
 19 Pd    0.00197    0.00229    0.01804
 20 Pd   -0.00472   -0.00435   -0.02041
 21 Pd    0.00465    0.00545   -0.02564
 22 Pd    0.00716    0.00152    0.01572
 23 Pd    0.00072    0.00535    0.00730
 24 Pd    0.01054    0.01894   -0.01095
 25 Au   -0.02252   -0.01115   -0.00958
 26 Au   -0.00620    0.02144   -0.02861
 27 Pd    0.00058    0.00228   -0.00694
 28 Pd   -0.00338   -0.00244    0.02115
 29 Pd    0.00237    0.00193    0.01795
 30 Au    0.00598    0.00581    0.00720
 31 Pd   -0.00274   -0.00297   -0.01389
 32 Pd   -0.00166   -0.00020    0.00008
 33 Pd   -0.00001   -0.00187    0.00015
 34 Au   -0.01770   -0.01797    0.01889
 35 Pd    0.00540    0.00518   -0.01463
 36 Pd    0.00002   -0.01024    0.00811
 37 Pd   -0.01012   -0.00013    0.00815
 38 Pd   -0.00204   -0.00210    0.01582
 39 Pd    0.00088    0.00074    0.00472

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.205    25.205   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.059   129.059   1.4% ||
Hamiltonian:                                17.092     0.084   0.0% |
 Atomic:                                     3.142     1.453   0.0% |
  XC Correction:                             1.689     1.689   0.0% |
 Calculate atomic Hamiltonians:              8.808     8.808   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 4.980     4.980   0.1% |
LCAO initialization:                        81.074     0.420   0.0% |
 LCAO eigensolver:                           6.778     0.001   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.324     0.324   0.0% |
  Potential matrix:                          6.319     6.319   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              72.149    72.149   0.8% |
 Set positions (LCAO WFS):                   1.726     0.356   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.922     0.922   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.572     0.572   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                                8792.614   274.831   3.0% ||
 Davidson:                                7594.686  1657.737  18.2% |------|
  Apply H:                                 619.340   607.794   6.7% |--|
   HMM T:                                   11.545    11.545   0.1% |
  Subspace diag:                          1263.475     0.046   0.0% |
   calc_h_matrix:                          865.847   241.673   2.7% ||
    Apply H:                               624.174   612.040   6.7% |--|
     HMM T:                                 12.134    12.134   0.1% |
   diagonalize:                             26.133    26.133   0.3% |
   rotate_psi:                             371.450   371.450   4.1% |-|
  calc. matrices:                         2748.425  1527.372  16.8% |------|
   Apply H:                               1221.053  1198.037  13.2% |----|
    HMM T:                                  23.016    23.016   0.3% |
  diagonalize:                             560.748   560.748   6.2% |-|
  rotate_psi:                              744.962   744.962   8.2% |--|
 Density:                                  541.453     0.009   0.0% |
  Atomic density matrices:                   1.953     1.953   0.0% |
  Mix:                                     202.088   202.088   2.2% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          337.241   337.233   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              347.194     1.799   0.0% |
  Atomic:                                   71.278    39.070   0.4% |
   XC Correction:                           32.208    32.208   0.4% |
  Calculate atomic Hamiltonians:           176.072   176.072   1.9% ||
  Communicate:                               0.047     0.047   0.0% |
  Poisson:                                   1.447     1.447   0.0% |
  XC 3D grid:                               96.551    96.551   1.1% |
 Orthonormalize:                            34.449     0.004   0.0% |
  calc_s_matrix:                             5.985     5.985   0.1% |
  inverse-cholesky:                          0.501     0.501   0.0% |
  projections:                              18.660    18.660   0.2% |
  rotate_psi_s:                              9.300     9.300   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.451    50.451   0.6% |
-------------------------------------------------------------------
Total:                                              9096.117 100.0%

Memory usage: 1002.67 MiB
Date: Mon Mar 27 11:55:33 2023
