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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    94045
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: 183.95 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 11:18:03  -152.854585
iter:   2 11:18:56  -144.918223  -1.26  -1.20
iter:   3 11:19:50  -148.787315  -1.60  -1.26
iter:   4 11:20:45  -149.066546  -1.30  -1.24
iter:   5 11:21:39  -136.393853  -0.77  -1.26
iter:   6 11:22:34  -129.294041  -1.10  -1.51
iter:   7 11:23:28  -121.215613  -1.77  -1.77
iter:   8 11:24:22  -119.274483  -2.09  -1.83
iter:   9 11:25:17  -121.714423  -2.17  -1.90
iter:  10 11:26:11  -118.706774  -2.35  -1.87
iter:  11 11:27:05  -118.146148  -2.43  -2.07
iter:  12 11:28:00  -118.006263  -3.31  -2.16
iter:  13 11:28:54  -117.950137c -3.04  -2.18
iter:  14 11:29:48  -118.014332c -3.09  -2.25
iter:  15 11:30:42  -118.159664c -3.29  -2.34
iter:  16 11:31:37  -117.768321  -3.01  -2.30
iter:  17 11:32:31  -117.710665  -3.60  -2.56
iter:  18 11:33:26  -117.705331c -3.82  -2.82
iter:  19 11:34:21  -117.691151c -4.08  -2.85
iter:  20 11:35:16  -117.696318c -4.18  -3.03
iter:  21 11:36:11  -117.686777c -4.63  -3.05
iter:  22 11:37:06  -117.684707c -5.16  -3.21
iter:  23 11:38:01  -117.684283c -4.96  -3.36
iter:  24 11:38:56  -117.683458c -5.58  -3.37
iter:  25 11:39:50  -117.682689c -5.64  -3.54
iter:  26 11:40:43  -117.682879c -5.78  -3.73
iter:  27 11:41:37  -117.682809c -6.36  -3.84
iter:  28 11:42:33  -117.682987c -6.25  -3.82
iter:  29 11:43:28  -117.682830c -6.50  -3.94
iter:  30 11:44:23  -117.683138c -6.57  -4.01c
iter:  31 11:45:19  -117.682983c -6.74  -4.08c
iter:  32 11:46:18  -117.683045c -7.08  -4.16c
iter:  33 11:47:14  -117.682965c -6.98  -4.24c
iter:  34 11:48:13  -117.683057c -7.35  -4.20c
iter:  35 11:49:13  -117.682949c -7.51c -4.29c

Converged after 35 iterations.

Dipole moment: (-2.453775, 0.122703, 0.247401) |e|*Ang

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

Kinetic:       -191.669383
Potential:      +18.000141
External:        +0.000000
XC:             +60.199607
Entropy (-ST):   -2.299644
Local:           -3.063490
--------------------------
Free energy:   -118.832770
Extrapolated:  -117.682949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28963    1.47201
  0   307     -0.26152    1.35583
  0   308     -0.21964    1.16129
  0   309     -0.18411    0.98508

  1   306     -0.21213    1.12450
  1   307     -0.19361    1.03258
  1   308     -0.18159    0.97249
  1   309     -0.14335    0.78468


Fermi level: -0.18710

No gap

Forces in eV/Ang:
  0 Pd   -0.15743    0.11994    0.01116
  1 Au   -0.00619   -0.00423   -0.30341
  2 Pd   -0.17784   -0.02147    0.09369
  3 Pd   -0.00084    0.12615    0.03882
  4 Pd   -0.11469    0.12739   -0.00481
  5 Pd   -0.14238    0.28735   -0.13806
  6 Pd   -0.31156   -0.05421   -0.19470
  7 Au   -0.34954   -0.00470    0.19145
  8 Pd   -0.21853   -0.11451   -0.07363
  9 Au    0.17883   -0.07617    0.77237
 10 Pd   -0.16918   -0.11998    0.03754
 11 Au    0.17987   -0.00034   -0.46967
 12 Au   -0.22270    0.01539    0.06740
 13 Pd    0.12734   -0.12392    0.15933
 14 Pd    0.04384   -0.13053    0.12095
 15 Pd   -0.13610   -0.24553   -0.11666
 16 Pd   -0.16033    0.05644   -0.04390
 17 Pd    0.04342    0.03426   -0.29347
 18 Au   -0.24551    0.17390    0.55828
 19 Pd    0.00225   -0.04627    0.35644
 20 Pd    0.05364    0.04513   -0.95630
 21 Pd    0.17617   -0.00802    0.11916
 22 Pd    0.00654    0.00415    0.24876
 23 Pd    0.18598    0.10137   -0.05858
 24 Pd   -0.02288    0.11756   -0.20112
 25 Au    0.16352    0.17209   -0.34565
 26 Pd    0.13974    0.14308   -0.04367
 27 Pd    0.32720    0.21270    0.04019
 28 Pd    0.24139    0.12670    0.17656
 29 Pd    0.21144    0.01367    0.07261
 30 Pd   -0.12507   -0.10749   -0.20145
 31 Pd    0.16328    0.00594    0.14174
 32 Pd   -0.12253   -0.00149    0.12248
 33 Pd    0.17846   -0.10279   -0.09774
 34 Pd   -0.13311   -0.12127   -0.02591
 35 Pd   -0.01415   -0.13112   -0.14667
 36 Pd    0.15180   -0.14217   -0.01083
 37 Au    0.20549   -0.30547    0.27629
 38 Pd   -0.01156   -0.12053    0.03702
 39 Pd    0.05513    0.01052    0.21024
 40 Pd    0.01828    0.08843   -0.06998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972467    0.011994   10.001116    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993038    2.005025    9.969659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970425    2.003301   12.014816    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993573    0.012615   12.009329    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976740    0.012739   14.010414    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979419    2.034182   13.997089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.957054    2.000027   15.996872    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.958703   -0.000470   16.035487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966356   -0.011451   18.014427    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011539    1.997831   18.099027    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971291    3.998897   10.003754    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011644    6.016308    9.953033    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.965939    6.017881   12.012188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006391    3.998502   12.021380    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992593    3.997842   14.022990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980046    5.991790   13.999228    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972176    6.021986   16.011952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997998    4.014321   15.986995    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.963658    4.028285   18.077618    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993882    6.011715   18.057434    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999020    4.015407   19.931607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.016720   -0.000802   10.011916    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983416    2.005863   10.024876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017702    2.015585   11.999589    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980474    0.011756   11.985335    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.015456    0.017209   13.976329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996735    2.019756   14.006528    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.031824    2.026717   16.020361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006901    0.012670   16.033998    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020248    0.001367   18.029050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970255    1.994699   18.001644    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015432    4.011489   10.014174    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970508    6.016194   10.012248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016950    6.006063   11.995674    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969451    3.998768   12.002856    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997688    3.997783   13.996228    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997942    6.002125   14.009811    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.019653    5.985795   16.043971    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981606    3.998842   16.020044    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004617    4.011946   18.042814    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984590    6.025185   18.014792    ( 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 11:50:45  -121.084521  -1.52
iter:   2 11:51:44  -128.517072  -1.77  -2.00
iter:   3 11:52:44  -119.682044  -2.11  -1.74
iter:   4 11:53:45  -118.116647  -2.76  -2.12
iter:   5 11:54:45  -118.036333  -3.19  -2.54
iter:   6 11:55:46  -118.035916c -3.27  -2.60
iter:   7 11:56:45  -117.947565c -3.60  -2.61
iter:   8 11:57:44  -117.937561c -3.84  -2.86
iter:   9 11:58:44  -117.935100c -4.48  -3.02
iter:  10 11:59:43  -117.944184c -4.69  -3.09
iter:  11 12:00:43  -117.930628c -4.70  -3.02
iter:  12 12:01:43  -117.931799c -4.76  -3.29
iter:  13 12:02:43  -117.931085c -5.09  -3.34
iter:  14 12:03:45  -117.930977c -5.41  -3.51
iter:  15 12:04:46  -117.930640c -5.22  -3.59
iter:  16 12:05:47  -117.930091c -5.60  -3.73
iter:  17 12:06:47  -117.930921c -5.81  -3.77
iter:  18 12:07:48  -117.930170c -5.99  -3.68
iter:  19 12:08:49  -117.930111c -6.15  -3.95
iter:  20 12:09:50  -117.930047c -6.60  -4.07c
iter:  21 12:10:50  -117.929958c -6.62  -4.20c
iter:  22 12:11:53  -117.930020c -7.00  -4.34c
iter:  23 12:12:53  -117.929914c -7.06  -4.33c
iter:  24 12:13:54  -117.929970c -7.24  -4.33c
iter:  25 12:14:56  -117.930018c -7.25  -4.53c
iter:  26 12:15:55  -117.930011c -7.37  -4.59c
iter:  27 12:16:53  -117.930020c -7.72c -4.61c

Converged after 27 iterations.

Dipole moment: (-0.797990, -2.991933, 0.237012) |e|*Ang

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

Kinetic:       -196.558739
Potential:      +22.046130
External:        +0.000000
XC:             +60.831140
Entropy (-ST):   -2.310294
Local:           -3.093403
--------------------------
Free energy:   -119.085166
Extrapolated:  -117.930020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30062    1.48005
  0   307     -0.26948    1.35166
  0   308     -0.22598    1.14874
  0   309     -0.19344    0.98713

  1   306     -0.22377    1.13790
  1   307     -0.19916    1.01572
  1   308     -0.18516    0.94576
  1   309     -0.14989    0.77337


Fermi level: -0.19601

No gap

Forces in eV/Ang:
  0 Pd   -0.03301    0.03444    0.00809
  1 Au   -0.00391    0.01064   -0.13561
  2 Pd    0.00887    0.01967   -0.01940
  3 Pd   -0.03885   -0.00398   -0.06438
  4 Pd   -0.02589    0.01824   -0.06547
  5 Pd    0.01333   -0.04046    0.03682
  6 Pd    0.06464    0.12444    0.15201
  7 Au    0.15333    0.05640    0.03127
  8 Pd   -0.09848   -0.02064    0.06381
  9 Au    0.01786   -0.23278    0.12736
 10 Pd   -0.04559   -0.03483    0.07669
 11 Au    0.00972   -0.01183   -0.14002
 12 Au    0.07539   -0.02928   -0.12094
 13 Pd   -0.02493    0.01305   -0.14381
 14 Pd   -0.04701   -0.00109    0.00920
 15 Pd    0.06067    0.06821   -0.00821
 16 Pd   -0.03261   -0.10887    0.01820
 17 Pd   -0.08578   -0.09913    0.14093
 18 Au   -0.22240    0.00113    0.10246
 19 Pd    0.00309    0.10622    0.03621
 20 Pd    0.08618    0.11463   -0.27482
 21 Pd    0.05769    0.01966    0.05394
 22 Pd    0.01219    0.02451    0.03655
 23 Pd   -0.01866    0.03508   -0.08861
 24 Pd    0.02546    0.01899   -0.03427
 25 Au   -0.03911   -0.05371    0.16464
 26 Pd    0.00857    0.05019   -0.05213
 27 Pd   -0.07972   -0.03822   -0.00132
 28 Pd   -0.07669   -0.02857   -0.09300
 29 Pd    0.06628   -0.00508   -0.02561
 30 Pd   -0.03304   -0.01745   -0.00221
 31 Pd    0.05504   -0.02200    0.02175
 32 Pd   -0.03886   -0.02210    0.00542
 33 Pd   -0.01235   -0.01602   -0.00445
 34 Pd    0.02274   -0.01561    0.04661
 35 Pd    0.06407    0.00044   -0.04046
 36 Pd   -0.04293   -0.03514    0.04968
 37 Au   -0.04640    0.12124   -0.07398
 38 Pd    0.08554   -0.01586    0.06725
 39 Pd    0.13934   -0.02630    0.07960
 40 Pd    0.02429    0.04252    0.05494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966499    0.017534   10.002155    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992524    2.006098    9.950453    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968624    2.005074   12.014188    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989402    0.014140   12.003040    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972196    0.016661   14.003333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978644    2.034296   13.998894    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.959153    2.012506   16.010129    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.969707    0.005494   16.041794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.952437   -0.015431   18.020117    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016217    1.971740   18.124602    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.963796    3.993314   10.012542    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015465    6.015036    9.930784    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970564    6.014985   12.000287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005691    3.997982   12.008453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988239    3.995706   14.025845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984435    5.995293   13.996545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966207    6.011208   16.013221    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989490    4.004242   15.997539    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.936060    4.031095   18.097217    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994247    6.022368   18.066822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.009073    4.028374   19.887405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.025619    0.001179   10.019533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984822    2.008550   10.032634    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018582    2.020906   11.989200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982845    0.015606   11.978558    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.013799    0.014122   13.988604    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999813    2.027340   14.000274    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.028352    2.025917   16.020841    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.002426    0.011572   16.026776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.030611    0.001034   18.027432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964784    1.991168   17.998293    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023848    4.009226   10.018693    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964454    6.013806   10.014722    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018389    6.002758   11.993686    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969826    3.995222   12.007444    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004326    3.995803   13.989629    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995695    5.996165   14.014961    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.017865    5.994047   16.040326    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990582    3.995281   16.027814    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020382    4.009294   18.054585    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987472    6.031103   18.019590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:18:18  -118.581060  -2.32
iter:   2 12:19:18  -118.625557  -2.53  -2.32
iter:   3 12:20:17  -118.668854c -2.99  -2.37
iter:   4 12:21:29  -118.043254  -3.44  -2.27
iter:   5 12:22:30  -117.986898  -4.42  -2.75
iter:   6 12:23:31  -117.984341c -4.55  -3.14
iter:   7 12:24:34  -117.982061c -4.70  -3.18
iter:   8 12:25:37  -117.980582c -4.74  -3.37
iter:   9 12:26:39  -117.980313c -5.41  -3.55
iter:  10 12:27:42  -117.984333c -5.47  -3.62
iter:  11 12:28:45  -117.980328c -5.48  -3.37
iter:  12 12:29:49  -117.980325c -5.86  -3.75
iter:  13 12:30:52  -117.980483c -6.06  -3.84
iter:  14 12:31:53  -117.980252c -6.25  -3.98
iter:  15 12:32:55  -117.980152c -6.30  -4.15c
iter:  16 12:33:58  -117.980394c -6.55  -4.33c
iter:  17 12:35:01  -117.980063c -6.90  -4.08c
iter:  18 12:36:05  -117.980055c -7.22  -4.43c
iter:  19 12:37:08  -117.980081c -7.43c -4.51c

Converged after 19 iterations.

Dipole moment: (-0.388754, -3.645860, 0.226784) |e|*Ang

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

Kinetic:       -198.128180
Potential:      +23.237355
External:        +0.000000
XC:             +61.138625
Entropy (-ST):   -2.308316
Local:           -3.073723
--------------------------
Free energy:   -119.134239
Extrapolated:  -117.980081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30835    1.48058
  0   307     -0.27751    1.35358
  0   308     -0.23018    1.13210
  0   309     -0.19943    0.97912

  1   306     -0.23335    1.14764
  1   307     -0.20652    1.01456
  1   308     -0.18755    0.91992
  1   309     -0.15378    0.75592


Fermi level: -0.20360

No gap

Forces in eV/Ang:
  0 Pd    0.00008    0.01471   -0.01610
  1 Au   -0.00391   -0.00334   -0.08362
  2 Pd    0.07197    0.01569   -0.01594
  3 Pd    0.01129   -0.00079   -0.05704
  4 Pd    0.01355   -0.01195    0.01598
  5 Pd    0.01606   -0.02203    0.00384
  6 Pd    0.07220   -0.00706    0.11829
  7 Au   -0.04489    0.01470    0.01909
  8 Pd   -0.05088   -0.01382    0.00028
  9 Au   -0.01663   -0.14411    0.04528
 10 Pd   -0.02396   -0.01859    0.02060
 11 Au    0.00761    0.00258   -0.07789
 12 Au    0.05415   -0.00894   -0.03613
 13 Pd   -0.02332    0.01295   -0.08055
 14 Pd    0.02866    0.03691   -0.03545
 15 Pd   -0.00230    0.01115    0.01046
 16 Pd    0.05814    0.00131    0.01843
 17 Pd   -0.01121   -0.03081    0.16320
 18 Au   -0.08218   -0.02889    0.07035
 19 Pd   -0.00851    0.11667   -0.08220
 20 Pd    0.05922    0.08596   -0.05549
 21 Pd    0.00778    0.01110    0.02589
 22 Pd    0.01450    0.02742   -0.02936
 23 Pd   -0.07297   -0.04593    0.00828
 24 Pd   -0.01228   -0.03287    0.06980
 25 Au   -0.00704    0.02058   -0.02706
 26 Pd   -0.02528   -0.02326    0.00884
 27 Pd   -0.05316    0.02689    0.00664
 28 Pd    0.01179    0.01052   -0.07982
 29 Pd    0.06317   -0.02314    0.00442
 30 Pd   -0.03129   -0.03974    0.02052
 31 Pd    0.02624   -0.00721   -0.02263
 32 Pd   -0.01040   -0.02553   -0.00959
 33 Pd   -0.04113    0.02952    0.01652
 34 Pd    0.04279    0.04341    0.03774
 35 Pd   -0.01951    0.00859    0.03359
 36 Pd    0.00412    0.00091   -0.02573
 37 Au   -0.05083   -0.06140    0.01031
 38 Pd   -0.04197    0.01644    0.03290
 39 Pd    0.11809   -0.00272   -0.05235
 40 Pd   -0.03658    0.04516    0.03355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.962618    0.023066   10.000424    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991682    2.006098    9.927392    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976825    2.008001   12.012261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989043    0.015611   11.992204    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971203    0.017678   14.002245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979594    2.033178   13.999344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.968307    2.017003   16.031917    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.966082    0.010368   16.048803    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.937120   -0.020063   18.022330    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017274    1.938364   18.148412    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955685    3.987207   10.019878    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.019586    6.014803    9.905966    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.978940    6.012450   11.989988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002908    3.998734   11.991964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990580    3.999072   14.022961    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.985239    5.996848   13.995973    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970593    6.006706   16.016148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984180    3.995334   16.023781    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.909648    4.029490   18.120320    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993219    6.043718   18.061959    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.022628    4.047058   19.852103    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.032130    0.003641   10.027632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987599    2.013757   10.033806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009860    2.017554   11.985086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982053    0.013536   11.983947    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.013137    0.016787   13.988149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998615    2.028574   13.998291    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.021377    2.030838   16.022291    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003659    0.013427   16.013195    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.045959   -0.002331   18.027799    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956884    1.983097   17.998260    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.032677    4.007172   10.018565    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959278    6.009027   10.015360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014421    6.004709   11.994438    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975195    3.998914   12.014812    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004570    3.995197   13.990309    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996267    5.992512   14.013640    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011181    5.987072   16.041978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988740    3.995121   16.036422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045039    4.007729   18.054101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983735    6.040943   18.026157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:43  -118.697387  -2.31
iter:   2 12:39:47  -123.367902  -2.22  -2.29
iter:   3 12:40:51  -118.674049  -2.51  -1.92
iter:   4 12:41:55  -118.066145  -3.23  -2.35
iter:   5 12:42:58  -118.026682  -3.78  -2.86
iter:   6 12:43:57  -118.016749c -4.63  -2.98
iter:   7 12:44:58  -118.013530c -4.79  -3.21
iter:   8 12:45:57  -118.011531c -4.66  -3.35
iter:   9 12:46:58  -118.011280c -5.21  -3.57
iter:  10 12:47:59  -118.012880c -5.56  -3.63
iter:  11 12:48:59  -118.011631c -5.67  -3.52
iter:  12 12:49:59  -118.011594c -5.64  -3.60
iter:  13 12:50:58  -118.011393c -5.75  -3.79
iter:  14 12:51:58  -118.011259c -6.32  -3.98
iter:  15 12:52:57  -118.011053c -6.42  -4.11c
iter:  16 12:53:56  -118.010901c -6.40  -4.26c
iter:  17 12:54:56  -118.010963c -6.97  -4.45c
iter:  18 12:55:55  -118.010858c -7.23  -4.42c
iter:  19 12:56:54  -118.010908c -7.55c -4.47c

Converged after 19 iterations.

Dipole moment: (-0.229881, -4.098123, 0.215262) |e|*Ang

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

Kinetic:       -199.981903
Potential:      +24.670989
External:        +0.000000
XC:             +61.519701
Entropy (-ST):   -2.302163
Local:           -3.068614
--------------------------
Free energy:   -119.161990
Extrapolated:  -118.010908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31645    1.47573
  0   307     -0.28826    1.35967
  0   308     -0.23692    1.11923
  0   309     -0.20796    0.97500

  1   306     -0.24528    1.16022
  1   307     -0.21462    1.00833
  1   308     -0.19252    0.89815
  1   309     -0.16208    0.75094


Fermi level: -0.21296

No gap

Forces in eV/Ang:
  0 Pd   -0.00133   -0.01109   -0.01041
  1 Au    0.00867   -0.00225   -0.03951
  2 Pd    0.03662   -0.02189   -0.00013
  3 Pd    0.00033   -0.01697   -0.03378
  4 Pd    0.04494   -0.01034    0.01510
  5 Pd   -0.00952    0.02001    0.01208
  6 Pd    0.00019   -0.00430    0.01588
  7 Au   -0.01857   -0.00960   -0.05269
  8 Pd   -0.03618   -0.00935    0.00601
  9 Au   -0.00592    0.01092    0.04429
 10 Pd    0.00546    0.00782   -0.04430
 11 Au    0.00612    0.00668   -0.01996
 12 Au    0.03206    0.05069   -0.00408
 13 Pd    0.02502    0.01011   -0.01805
 14 Pd    0.05360   -0.00340    0.02470
 15 Pd   -0.01006   -0.01834    0.02650
 16 Pd    0.01992   -0.00047    0.02136
 17 Pd   -0.00792   -0.00085    0.10808
 18 Au    0.02511   -0.01716    0.02962
 19 Pd   -0.02118    0.04436   -0.06846
 20 Pd    0.04421    0.03433    0.02262
 21 Pd   -0.00686    0.00092   -0.01530
 22 Pd   -0.00477   -0.00149   -0.00543
 23 Pd   -0.02935    0.00635    0.01627
 24 Pd    0.02793   -0.02061    0.03560
 25 Au   -0.04004   -0.00606   -0.00931
 26 Pd    0.01634   -0.00207    0.03883
 27 Pd   -0.03086   -0.00536    0.00946
 28 Pd    0.00608   -0.00747   -0.03656
 29 Pd    0.02541   -0.03122   -0.00643
 30 Pd   -0.00499   -0.04828    0.03177
 31 Pd   -0.00161   -0.00206   -0.01521
 32 Pd    0.01491    0.00060   -0.00042
 33 Pd   -0.05022    0.00249    0.00087
 34 Pd   -0.01624    0.00776    0.01298
 35 Pd   -0.06984    0.00420    0.02090
 36 Pd    0.01255    0.01935   -0.00835
 37 Au   -0.01823   -0.01156   -0.02062
 38 Pd    0.00646    0.01108   -0.03611
 39 Pd    0.00309   -0.01239   -0.03936
 40 Pd   -0.03338    0.02747    0.00152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960648    0.023722    9.998857    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992532    2.005957    9.914322    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982970    2.006072   12.011792    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988422    0.014056   11.984614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976040    0.017210   14.002948    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978376    2.035709   14.001155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970441    2.019157   16.040503    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.964202    0.011046   16.044601    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.926989   -0.022923   18.024340    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017524    1.928674   18.163470    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.953428    3.985997   10.017070    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.021941    6.015431    9.894479    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.985408    6.018003   11.985564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005493    4.000042   11.984294    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997401    3.998993   14.025976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984648    5.995162   13.998795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973176    6.004177   16.019687    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980826    3.991865   16.044745    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902997    4.027443   18.132357    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990325    6.055600   18.053648    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.032748    4.057448   19.840361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.034055    0.004576   10.028607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987802    2.015097   10.034622    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.004409    2.018441   11.984770    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985780    0.011050   11.988626    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.007728    0.016283   13.988339    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000973    2.029740   14.001932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015605    2.031270   16.023921    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.004248    0.012809   16.004603    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.054211   -0.007122   18.026877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953644    1.974544   18.001726    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.035713    4.006140   10.017312    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959116    6.007711   10.015877    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007417    6.004929   11.994371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974262    4.000149   12.018735    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996577    3.995236   13.992120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997792    5.993258   14.012990    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007248    5.984994   16.039371    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990411    3.995929   16.034803    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053137    4.005427   18.050730    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979038    6.047536   18.028429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:58:23  -118.404595  -2.80
iter:   2 12:59:23  -125.342435  -2.24  -2.39
iter:   3 13:00:23  -118.367792  -2.70  -1.83
iter:   4 13:01:22  -118.037915  -3.41  -2.52
iter:   5 13:02:20  -118.027304  -4.08  -3.15
iter:   6 13:03:18  -118.024292c -4.98  -3.21
iter:   7 13:04:17  -118.022936c -5.20  -3.48
iter:   8 13:05:16  -118.022168c -5.22  -3.62
iter:   9 13:06:14  -118.022051c -5.74  -3.77
iter:  10 13:07:17  -118.021979c -5.91  -3.87
iter:  11 13:08:21  -118.022116c -6.15  -3.97
iter:  12 13:09:19  -118.021995c -6.26  -3.92
iter:  13 13:10:20  -118.021894c -6.55  -4.11c
iter:  14 13:11:19  -118.021936c -6.95  -4.30c
iter:  15 13:12:19  -118.021833c -6.85  -4.32c
iter:  16 13:13:19  -118.021803c -7.02  -4.40c
iter:  17 13:14:18  -118.021781c -7.43c -4.50c

Converged after 17 iterations.

Dipole moment: (-0.349940, -3.591662, 0.210763) |e|*Ang

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

Kinetic:       -201.234870
Potential:      +25.676775
External:        +0.000000
XC:             +61.753445
Entropy (-ST):   -2.297904
Local:           -3.068179
--------------------------
Free energy:   -119.170732
Extrapolated:  -118.021781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32026    1.47448
  0   307     -0.29366    1.36517
  0   308     -0.23987    1.11340
  0   309     -0.21280    0.97853

  1   306     -0.25015    1.16379
  1   307     -0.21835    1.00628
  1   308     -0.19444    0.88723
  1   309     -0.16501    0.74531


Fermi level: -0.21709

No gap

Forces in eV/Ang:
  0 Pd    0.00147   -0.00041   -0.02170
  1 Au    0.00583   -0.00084   -0.01459
  2 Pd    0.00915    0.00268   -0.00329
  3 Pd    0.01343    0.00825   -0.00497
  4 Pd    0.03026   -0.00141    0.01331
  5 Pd   -0.01007    0.01754    0.01049
  6 Pd   -0.00999   -0.01694    0.00404
  7 Au   -0.02221    0.02368   -0.00294
  8 Pd    0.00235    0.00882   -0.00184
  9 Au   -0.00238    0.00245    0.01136
 10 Pd    0.01375    0.01205   -0.02421
 11 Au    0.00216    0.00105   -0.00886
 12 Au    0.00679   -0.01293    0.01830
 13 Pd   -0.00718    0.00111   -0.00042
 14 Pd    0.02729    0.00637    0.00666
 15 Pd   -0.02272   -0.02932    0.01657
 16 Pd   -0.00992    0.00128    0.01425
 17 Pd   -0.00217    0.00371    0.04517
 18 Au    0.01741   -0.00308    0.00861
 19 Pd   -0.01720    0.00413   -0.01597
 20 Pd    0.03330    0.03226    0.04001
 21 Pd    0.00038    0.00231   -0.01341
 22 Pd   -0.00570   -0.01180    0.01714
 23 Pd    0.00466   -0.00729    0.02230
 24 Pd   -0.00956    0.00760    0.02425
 25 Au   -0.01308    0.01032   -0.03127
 26 Pd    0.00053   -0.00343    0.01345
 27 Pd    0.00188   -0.01329    0.01272
 28 Pd    0.00258   -0.00256   -0.00905
 29 Pd   -0.02364   -0.00659   -0.01185
 30 Pd    0.00748   -0.01610    0.01289
 31 Pd   -0.00792    0.00002   -0.01528
 32 Pd    0.01164    0.00569    0.01432
 33 Pd   -0.00776    0.00243    0.00031
 34 Pd    0.00508    0.00540    0.01402
 35 Pd   -0.03235   -0.00197    0.02260
 36 Pd    0.01277    0.00167   -0.01202
 37 Au    0.01270   -0.01107   -0.01572
 38 Pd    0.00475    0.00084   -0.01212
 39 Pd   -0.01077   -0.00342   -0.02680
 40 Pd   -0.00955   -0.01889   -0.01200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960135    0.024083    9.995701    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993461    2.005881    9.908308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985729    2.006111   12.011117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989774    0.014748   11.981688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980948    0.017039   14.004425    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976870    2.038326   14.003182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970121    2.018281   16.044178    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.961807    0.014679   16.043477    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.924165   -0.022616   18.024993    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017393    1.924986   18.169487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.954334    3.987014   10.013795    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.022870    6.015639    9.889543    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988357    6.017429   11.986060    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004991    4.000582   11.981398    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002283    3.999821   14.027591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981940    5.991390   14.001561    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972323    6.003026   16.022513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979170    3.990836   16.056658    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902091    4.026554   18.137140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987415    6.059773   18.049801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.040116    4.064961   19.840793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.034972    0.005240   10.027494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987206    2.014072   10.037285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003545    2.017899   11.987006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985572    0.011556   11.992711    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.004497    0.017189   13.985350    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001644    2.029895   14.004198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013933    2.029439   16.025964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.004248    0.012164   16.000708    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.053617   -0.009168   18.024958    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953584    1.970259   18.004207    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.035813    4.005744   10.015164    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.960308    6.007966   10.017901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.004646    6.005211   11.994373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974886    4.001072   12.021835    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990887    3.994986   13.995238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999547    5.993402   14.011576    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007630    5.983776   16.036258    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991950    3.996127   16.033333    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054711    4.004260   18.046946    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976811    6.046976   18.027800    ( 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 13:15:47  -118.034683  -3.37
iter:   2 13:16:44  -118.032645  -4.09  -3.18
iter:   3 13:17:41  -118.031271c -4.64  -3.31
iter:   4 13:18:42  -118.033020c -4.90  -3.35
iter:   5 13:19:43  -118.026360c -5.41  -3.20
iter:   6 13:20:42  -118.025933c -5.55  -3.64
iter:   7 13:21:42  -118.025696c -5.72  -3.80
iter:   8 13:22:43  -118.025722c -6.08  -3.99
iter:   9 13:23:44  -118.025720c -6.36  -4.18c
iter:  10 13:24:44  -118.025776c -6.53  -4.30c
iter:  11 13:25:57  -118.025851c -6.72  -4.11c
iter:  12 13:26:59  -118.025760c -7.05  -4.23c
iter:  13 13:28:00  -118.025738c -7.30  -4.50c
iter:  14 13:28:55  -118.025705c -7.27  -4.67c
iter:  15 13:29:58  -118.025676c -7.49c -4.75c

Converged after 15 iterations.

Dipole moment: (-0.431333, -3.783147, 0.211065) |e|*Ang

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

Kinetic:       -201.992010
Potential:      +26.331199
External:        +0.000000
XC:             +61.858985
Entropy (-ST):   -2.296411
Local:           -3.075644
--------------------------
Free energy:   -119.173881
Extrapolated:  -118.025676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32064    1.47245
  0   307     -0.29491    1.36666
  0   308     -0.24068    1.11295
  0   309     -0.21446    0.98236

  1   306     -0.25079    1.16251
  1   307     -0.21949    1.00749
  1   308     -0.19529    0.88699
  1   309     -0.16502    0.74114


Fermi level: -0.21799

No gap

Forces in eV/Ang:
  0 Pd    0.00173   -0.00293   -0.00897
  1 Au    0.00556    0.00142   -0.00195
  2 Pd    0.00277    0.00555   -0.00584
  3 Pd    0.00016    0.00355   -0.01271
  4 Pd    0.00979   -0.00009   -0.00278
  5 Pd   -0.00459    0.01560    0.00641
  6 Pd   -0.01375   -0.00104    0.00178
  7 Au   -0.00463    0.00113    0.00360
  8 Pd   -0.00074    0.00252   -0.00041
  9 Au   -0.00414    0.02477    0.02013
 10 Pd    0.00716    0.00445   -0.01471
 11 Au    0.00031    0.00278   -0.00355
 12 Au   -0.00173   -0.00035    0.00089
 13 Pd    0.00224   -0.00798   -0.00796
 14 Pd    0.00308   -0.00848    0.01076
 15 Pd   -0.00446   -0.00852    0.01461
 16 Pd   -0.00882    0.00728    0.00550
 17 Pd   -0.00221   -0.00427    0.02354
 18 Au    0.02047   -0.00652    0.01176
 19 Pd   -0.00897    0.00235   -0.00580
 20 Pd    0.02279    0.01946    0.01120
 21 Pd    0.00191    0.00058   -0.00928
 22 Pd   -0.00069   -0.00218    0.01947
 23 Pd   -0.00041    0.01357    0.00264
 24 Pd    0.00904    0.00005    0.00790
 25 Au   -0.00895   -0.00078   -0.00551
 26 Pd    0.00572    0.00549    0.00337
 27 Pd    0.00881   -0.00517    0.00273
 28 Pd   -0.00157   -0.00487   -0.00630
 29 Pd   -0.01964   -0.01014   -0.01313
 30 Pd    0.00224   -0.00584    0.00300
 31 Pd   -0.00236   -0.00124   -0.00556
 32 Pd    0.00754    0.00505    0.01811
 33 Pd   -0.00331   -0.00602   -0.00451
 34 Pd    0.00006   -0.00366    0.00501
 35 Pd   -0.01091   -0.00726    0.00965
 36 Pd    0.00587   -0.00049   -0.00795
 37 Au    0.00326    0.00581   -0.01149
 38 Pd    0.00077   -0.01160   -0.00619
 39 Pd   -0.00821   -0.00496   -0.01615
 40 Pd   -0.00603   -0.01520   -0.01264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959695    0.024394    9.992987    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994260    2.005816    9.903136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988101    2.006145   12.010536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990938    0.015344   11.979171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985170    0.016892   14.005696    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975575    2.040576   14.004926    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969846    2.017527   16.047339    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.959748    0.017804   16.042511    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.921737   -0.022352   18.025555    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017281    1.921814   18.174662    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955114    3.987888   10.010979    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.023669    6.015818    9.885299    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990893    6.016934   11.986487    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004559    4.001047   11.978906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006482    4.000534   14.028980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979611    5.988146   14.003940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971588    6.002035   16.024943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977746    3.989951   16.066904    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.901311    4.025790   18.141254    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984913    6.063362   18.046492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.046453    4.071423   19.841165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.035761    0.005811   10.026536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986694    2.013190   10.039575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002802    2.017432   11.988929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985392    0.011991   11.996224    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.001719    0.017968   13.982779    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002221    2.030029   14.006147    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012495    2.027864   16.027721    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.004249    0.011609   15.997358    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.053106   -0.010927   18.023308    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953533    1.966575   18.006340    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.035899    4.005404   10.013318    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.961333    6.008185   10.019642    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002263    6.005453   11.994375    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975423    4.001867   12.024501    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985993    3.994772   13.997920    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001057    5.993526   14.010359    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007959    5.982727   16.033580    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993273    3.996298   16.032068    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056065    4.003257   18.043691    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974895    6.046495   18.027259    ( 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 13:31:22  -118.046737  -3.50
iter:   2 13:32:13  -118.514864  -3.53  -3.01
iter:   3 13:33:05  -118.031809  -3.85  -2.38
iter:   4 13:34:03  -118.028310  -4.86  -3.38
iter:   5 13:35:05  -118.027818c -5.59  -3.56
iter:   6 13:36:01  -118.027386c -5.69  -3.67
iter:   7 13:37:01  -118.027183c -5.88  -3.88
iter:   8 13:37:52  -118.027465c -6.06  -4.06c
iter:   9 13:38:50  -118.027164c -6.45  -3.96
iter:  10 13:39:51  -118.027205c -6.69  -4.22c
iter:  11 13:40:51  -118.027225c -6.75  -4.34c
iter:  12 13:41:48  -118.027200c -7.20  -4.48c
iter:  13 13:42:50  -118.027170c -7.38  -4.60c
iter:  14 13:43:42  -118.027154c -7.53c -4.72c

Converged after 14 iterations.

Dipole moment: (-0.500273, -3.948213, 0.211217) |e|*Ang

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

Kinetic:       -202.539712
Potential:      +26.785745
External:        +0.000000
XC:             +61.952007
Entropy (-ST):   -2.294905
Local:           -3.077741
--------------------------
Free energy:   -119.174607
Extrapolated:  -118.027154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32119    1.47042
  0   307     -0.29624    1.36778
  0   308     -0.24175    1.11292
  0   309     -0.21621    0.98575

  1   306     -0.25160    1.16123
  1   307     -0.22082    1.00880
  1   308     -0.19626    0.88647
  1   309     -0.16523    0.73715


Fermi level: -0.21907

No gap

Forces in eV/Ang:
  0 Pd    0.00129   -0.00487    0.00563
  1 Au    0.00459    0.00223    0.01087
  2 Pd   -0.00690    0.00574   -0.00855
  3 Pd   -0.01329    0.00159   -0.01421
  4 Pd   -0.00922    0.00220   -0.01815
  5 Pd    0.00013    0.01085   -0.00032
  6 Pd   -0.02095    0.01120   -0.00246
  7 Au    0.01356   -0.01926    0.01026
  8 Pd    0.00077   -0.00145    0.00204
  9 Au   -0.00470    0.04277    0.02986
 10 Pd    0.00042   -0.00083   -0.00546
 11 Au   -0.00129    0.00509    0.00262
 12 Au   -0.01114    0.01212   -0.01424
 13 Pd    0.01083   -0.01683   -0.01138
 14 Pd   -0.02249   -0.02146    0.01183
 15 Pd    0.01215    0.01112    0.01313
 16 Pd   -0.01034    0.01290   -0.00040
 17 Pd   -0.00104   -0.00800   -0.00109
 18 Au    0.02136   -0.00902    0.01584
 19 Pd   -0.00025   -0.00367    0.00838
 20 Pd    0.01278    0.00655   -0.00693
 21 Pd    0.00424   -0.00142   -0.00593
 22 Pd    0.00356    0.00502    0.02143
 23 Pd    0.00034    0.03260   -0.01278
 24 Pd    0.02413   -0.00391   -0.00849
 25 Au   -0.00515   -0.01140    0.01924
 26 Pd    0.00833    0.01182   -0.00675
 27 Pd    0.02029   -0.00210   -0.00346
 28 Pd   -0.00810   -0.00526    0.00158
 29 Pd   -0.02073   -0.01135   -0.01536
 30 Pd   -0.00135    0.00680   -0.00628
 31 Pd    0.00354   -0.00142    0.00663
 32 Pd    0.00431    0.00495    0.02167
 33 Pd    0.00605   -0.01548   -0.00789
 34 Pd   -0.00602   -0.01172   -0.00480
 35 Pd    0.01254   -0.01115   -0.00353
 36 Pd   -0.00223   -0.00269   -0.00516
 37 Au   -0.00425    0.02319   -0.00696
 38 Pd   -0.00202   -0.02335    0.00111
 39 Pd   -0.00773   -0.00542   -0.00306
 40 Pd   -0.00168   -0.01634   -0.01298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959894    0.023979    9.992835    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994808    2.005969    9.903548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988009    2.006803   12.009628    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990201    0.015724   11.977611    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985208    0.016985   14.004557    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975384    2.041946   14.005147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967950    2.017907   16.047571    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.960016    0.016723   16.043450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.921797   -0.022270   18.025613    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016701    1.925338   18.177645    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955467    3.988091   10.009881    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.023624    6.016323    9.885139    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990205    6.017618   11.985682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005235    3.999601   11.977691    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005326    3.998950   14.030026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980023    5.988349   14.005600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970674    6.003359   16.025333    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977650    3.989309   16.068495    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.903570    4.024779   18.143064    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984405    6.063500   18.046463    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.048621    4.073100   19.841692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.036123    0.005773   10.025707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986915    2.013418   10.041788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002677    2.019910   11.988507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987191    0.011693   11.996437    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.000952    0.017377   13.983371    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002842    2.030836   14.005967    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014245    2.027481   16.027774    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003720    0.011151   15.997037    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.050781   -0.012192   18.021662    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953520    1.966644   18.006192    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.036055    4.005272   10.013386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962021    6.008694   10.021924    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002473    6.004279   11.993755    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975203    4.001167   12.024551    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986155    3.993753   13.998393    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001253    5.993358   14.009407    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.007758    5.984116   16.032675    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992926    3.994306   16.031945    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055444    4.002707   18.042399    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974327    6.044641   18.025855    ( 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 13:45:05  -118.035098  -4.14
iter:   2 13:46:01  -118.057938  -4.37  -3.30
iter:   3 13:46:56  -118.043371c -4.58  -2.95
iter:   4 13:47:52  -118.027795c -5.24  -3.11
iter:   5 13:48:50  -118.027826c -6.20  -3.92
iter:   6 13:49:45  -118.027807c -6.24  -4.04c
iter:   7 13:50:39  -118.027813c -6.35  -4.18c
iter:   8 13:51:33  -118.027812c -6.80  -4.37c
iter:   9 13:52:28  -118.027821c -7.21  -4.49c
iter:  10 13:53:23  -118.027793c -7.21  -4.57c
iter:  11 13:54:18  -118.027825c -7.46c -4.42c

Converged after 11 iterations.

Dipole moment: (-0.499593, -3.782521, 0.211700) |e|*Ang

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

Kinetic:       -202.433593
Potential:      +26.704283
External:        +0.000000
XC:             +61.932241
Entropy (-ST):   -2.295311
Local:           -3.083101
--------------------------
Free energy:   -119.175481
Extrapolated:  -118.027825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32035    1.46972
  0   307     -0.29554    1.36764
  0   308     -0.24082    1.11161
  0   309     -0.21572    0.98656

  1   306     -0.25099    1.16149
  1   307     -0.22043    1.01011
  1   308     -0.19563    0.88662
  1   309     -0.16454    0.73699


Fermi level: -0.21840

No gap

Forces in eV/Ang:
  0 Pd    0.00223    0.00227   -0.00238
  1 Au    0.00236   -0.00067    0.00205
  2 Pd    0.00230    0.00522   -0.00237
  3 Pd    0.00348   -0.00218    0.00099
  4 Pd    0.00020    0.00216   -0.00668
  5 Pd   -0.00034   -0.00293    0.00458
  6 Pd    0.00498   -0.00187    0.00025
  7 Au   -0.00244    0.01278    0.00813
  8 Pd   -0.00374    0.00101    0.00197
  9 Au   -0.00103    0.00440    0.00463
 10 Pd    0.00113   -0.00107   -0.00382
 11 Au    0.00072    0.00251    0.00405
 12 Au    0.01157   -0.00808    0.00386
 13 Pd   -0.00571    0.00702    0.00411
 14 Pd   -0.00091    0.00537    0.00340
 15 Pd   -0.00430   -0.00456   -0.01109
 16 Pd   -0.00954   -0.00616   -0.00523
 17 Pd   -0.00351   -0.00364   -0.01529
 18 Au   -0.00242    0.00048    0.00378
 19 Pd   -0.00080   -0.00342    0.00820
 20 Pd    0.01399    0.01503    0.00782
 21 Pd    0.00452    0.00074    0.00372
 22 Pd    0.00252    0.00131    0.00791
 23 Pd   -0.00067   -0.00524   -0.00307
 24 Pd   -0.00548    0.00367   -0.00192
 25 Au   -0.00240    0.00133   -0.00849
 26 Pd    0.00090   -0.00592   -0.01202
 27 Pd   -0.00497   -0.00518   -0.00192
 28 Pd    0.00055   -0.00583    0.00454
 29 Pd   -0.00789    0.00181   -0.00372
 30 Pd   -0.00225   -0.00049    0.00008
 31 Pd    0.00339    0.00227   -0.00310
 32 Pd   -0.00281    0.00205    0.00784
 33 Pd   -0.00467    0.00094    0.00108
 34 Pd    0.00327   -0.00039   -0.00362
 35 Pd    0.00183    0.00314    0.00040
 36 Pd   -0.00062   -0.00458    0.00235
 37 Au    0.00352   -0.00315   -0.00446
 38 Pd    0.00315    0.00559    0.00772
 39 Pd    0.00305    0.00206   -0.00433
 40 Pd    0.00402   -0.01002   -0.01140

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.501    36.500   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    154.692   154.692   1.6% ||
Hamiltonian:                                22.359     0.137   0.0% |
 Atomic:                                     5.221     3.880   0.0% |
  XC Correction:                             1.341     1.341   0.0% |
 Calculate atomic Hamiltonians:             11.647    11.647   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 5.219     5.219   0.1% |
LCAO initialization:                        86.380     0.399   0.0% |
 LCAO eigensolver:                           6.312     0.003   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.403     0.403   0.0% |
  Potential matrix:                          5.773     5.773   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              78.357    78.357   0.8% |
 Set positions (LCAO WFS):                   1.311     0.259   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.742     0.742   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                                9203.228   808.613   8.5% |--|
 Davidson:                                7295.659  1454.762  15.2% |-----|
  Apply H:                                 719.772   701.489   7.3% |--|
   HMM T:                                   18.283    18.283   0.2% |
  Subspace diag:                          1244.774     0.060   0.0% |
   calc_h_matrix:                          914.970   184.741   1.9% ||
    Apply H:                               730.229   710.577   7.4% |--|
     HMM T:                                 19.652    19.652   0.2% |
   diagonalize:                             31.465    31.465   0.3% |
   rotate_psi:                             298.279   298.279   3.1% ||
  calc. matrices:                         2619.223  1151.996  12.1% |----|
   Apply H:                               1467.227  1429.127  15.0% |-----|
    HMM T:                                  38.100    38.100   0.4% |
  diagonalize:                             774.664   774.664   8.1% |--|
  rotate_psi:                              482.463   482.463   5.0% |-|
 Density:                                  691.918     0.011   0.0% |
  Atomic density matrices:                   2.518     2.518   0.0% |
  Mix:                                     265.250   265.250   2.8% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          424.006   423.996   4.4% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              376.033     2.253   0.0% |
  Atomic:                                   64.021    38.715   0.4% |
   XC Correction:                           25.306    25.306   0.3% |
  Calculate atomic Hamiltonians:           211.832   211.832   2.2% ||
  Communicate:                               0.111     0.111   0.0% |
  Poisson:                                   1.528     1.528   0.0% |
  XC 3D grid:                               96.288    96.288   1.0% |
 Orthonormalize:                            31.005     0.005   0.0% |
  calc_s_matrix:                             4.521     4.521   0.0% |
  inverse-cholesky:                          0.564     0.564   0.0% |
  projections:                              18.065    18.065   0.2% |
  rotate_psi_s:                              7.849     7.849   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      51.050    51.050   0.5% |
-------------------------------------------------------------------
Total:                                              9554.934 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:54:37 2023
