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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 10:12:06 2023
Arch:   x86_64
Pid:    79897
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: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.49 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     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 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:14:31  -153.203591
iter:   2 10:15:23  -144.178135  -1.24  -1.20
iter:   3 10:16:15  -151.386874  -1.48  -1.27
iter:   4 10:17:02  -140.811399  -1.38  -1.24
iter:   5 10:17:52  -132.315339  -0.64  -1.30
iter:   6 10:18:41  -125.332156  -1.58  -1.63
iter:   7 10:19:31  -119.871552  -1.85  -1.76
iter:   8 10:20:23  -118.577612  -1.96  -1.84
iter:   9 10:21:07  -119.119119  -2.36  -1.99
iter:  10 10:22:07  -118.256259  -2.82  -2.04
iter:  11 10:23:00  -118.151391  -3.25  -2.16
iter:  12 10:23:56  -117.862178  -2.45  -2.19
iter:  13 10:24:50  -117.734955  -3.32  -2.30
iter:  14 10:25:41  -117.757286c -3.46  -2.40
iter:  15 10:26:31  -117.727092c -3.53  -2.52
iter:  16 10:27:18  -117.654649c -3.59  -2.58
iter:  17 10:28:10  -117.645806c -4.08  -2.86
iter:  18 10:29:02  -117.633465c -4.34  -3.00
iter:  19 10:29:44  -117.631702c -4.71  -3.15
iter:  20 10:30:34  -117.630463c -4.66  -3.26
iter:  21 10:31:27  -117.631122c -5.04  -3.47
iter:  22 10:32:12  -117.629906c -5.84  -3.44
iter:  23 10:33:00  -117.629646c -6.07  -3.59
iter:  24 10:33:44  -117.629765c -5.81  -3.67
iter:  25 10:34:33  -117.629703c -5.98  -3.76
iter:  26 10:35:23  -117.629780c -6.26  -3.92
iter:  27 10:36:10  -117.629807c -6.54  -4.18c
iter:  28 10:37:02  -117.629827c -6.96  -4.27c
iter:  29 10:37:55  -117.629782c -7.22  -4.35c
iter:  30 10:38:43  -117.629769c -7.49c -4.51c

Converged after 30 iterations.

Dipole moment: (-2.529376, -0.003615, 0.065553) |e|*Ang

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

Kinetic:       -192.793837
Potential:      +21.245569
External:        +0.000000
XC:             +57.850983
Entropy (-ST):   -2.223534
Local:           -2.820717
--------------------------
Free energy:   -118.741536
Extrapolated:  -117.629769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34738    1.41774
  0   304     -0.31460    1.27389
  0   305     -0.28618    1.13807
  0   306     -0.27479    1.08184

  1   303     -0.29074    1.16035
  1   304     -0.26259    1.02104
  1   305     -0.26206    1.01837
  1   306     -0.21358    0.77963


Fermi level: -0.25839

No gap

Forces in eV/Ang:
  0 Pd    0.09289   -0.07781    0.16495
  1 Pd   -0.04323   -0.09006    0.07187
  2 Pd    0.14334   -0.17031    0.21764
  3 Pd   -0.23349   -0.12780   -0.18192
  4 Pd    0.13211    0.00480   -0.12562
  5 Pd   -0.27059    0.15353    0.12801
  6 Pd    0.08308    0.23007   -0.09867
  7 Pd   -0.09310    0.12441    0.17001
  8 Au    0.15566   -0.00025    0.44480
  9 Pd   -0.03108   -0.15416    0.01812
 10 Au    0.11419    0.12273   -0.32411
 11 Pd    0.07719    0.09238    0.20753
 12 Pd    0.01253    0.16641    0.07364
 13 Pd    0.04005    0.13679    0.04156
 14 Pd   -0.01820   -0.00296   -0.00831
 15 Pd   -0.28232   -0.15666   -0.18154
 16 Pd    0.09010   -0.24594   -0.12506
 17 Pd   -0.27188   -0.12034   -0.17305
 18 Pd   -0.15593    0.00956   -0.07633
 19 Pd   -0.14919    0.13996    0.16241
 20 Au   -0.10138    0.00362   -0.47008
 21 Pd   -0.07519   -0.20782    0.01971
 22 Au    0.05135   -0.12649   -0.49917
 23 Au   -0.21181    0.15649   -0.10249
 24 Pd    0.23270   -0.29754   -0.10748
 25 Au   -0.17098   -0.00008   -0.18916
 26 Pd    0.29011    0.28058    0.00580
 27 Pd   -0.08023    0.08210    0.05195
 28 Au    0.13856    0.16865    0.11530
 29 Pd   -0.11003    0.14377    0.03694
 30 Pd    0.03520    0.09779   -0.02838
 31 Pd   -0.07236    0.20559    0.05287
 32 Pd   -0.09525    0.08590    0.20271
 33 Pd    0.00357   -0.11291   -0.21354
 34 Pd   -0.04140    0.28549    0.18051
 35 Pd   -0.00911   -0.01336    0.02436
 36 Pd    0.27778   -0.27392   -0.28909
 37 Au   -0.14125   -0.13357    0.07605
 38 Pd    0.24669   -0.12384    0.04341
 39 Au    0.28971   -0.16936    0.55800
 40 Pd    0.16191   -0.08603    0.10876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997498   -0.007781   10.016495    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989333    1.996442   10.007187    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002544    1.988416   12.027211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970307   -0.012780   11.987255    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001420    0.000480   13.998333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966598    2.020801   14.023696    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996517    2.028454   16.006475    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984346    0.012441   16.033344    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003775   -0.000025   18.066269    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990548    1.990032   18.023602    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.999628    4.023168    9.967589    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001375    6.025580   10.020753    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989462    6.032983   12.012811    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997662    4.024574   12.009603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986389    4.010599   14.010064    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965425    6.000676   13.992741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997219    5.991748   16.003836    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.966469    3.998861   15.999037    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972616    4.011851   18.014157    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978737    6.030338   18.038030    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.983518    4.011256   19.980229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991585   -0.020782   10.001971    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987897    1.992798    9.950083    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.977923    2.021096   11.995199    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006032   -0.029754   11.994699    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982005   -0.000008   13.991979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011773    2.033506   14.011475    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991081    2.013657   16.021537    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.996618    0.016865   16.027872    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988101    0.014377   18.025484    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986282    2.015226   18.018952    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991868    4.031454   10.005287    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973237    6.024932   10.020271    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999461    6.005051   11.984093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978622    4.039444   12.023499    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998193    4.009559   14.013331    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010540    5.988950   13.981986    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984979    6.002985   16.023948    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007431    3.998511   16.020683    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.028075    3.993959   18.077589    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998952    6.007739   18.032665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:40:03  -120.859800  -1.57
iter:   2 10:40:57  -130.209288  -1.81  -2.00
iter:   3 10:41:51  -118.742487  -2.15  -1.70
iter:   4 10:42:42  -118.033623  -2.85  -2.23
iter:   5 10:43:32  -117.931915  -3.30  -2.52
iter:   6 10:44:26  -117.981719c -3.22  -2.64
iter:   7 10:45:18  -117.848729c -3.59  -2.53
iter:   8 10:46:06  -117.839747c -3.89  -2.87
iter:   9 10:46:58  -117.833959c -4.55  -2.97
iter:  10 10:47:52  -117.831439c -4.55  -3.08
iter:  11 10:48:38  -117.830754c -4.60  -3.20
iter:  12 10:49:32  -117.830091c -5.20  -3.34
iter:  13 10:50:25  -117.829470c -5.35  -3.45
iter:  14 10:51:14  -117.829242c -5.25  -3.61
iter:  15 10:52:07  -117.829562c -5.65  -3.86
iter:  16 10:53:02  -117.829201c -6.19  -3.78
iter:  17 10:53:50  -117.829183c -6.26  -3.95
iter:  18 10:54:42  -117.829129c -6.40  -4.10c
iter:  19 10:55:34  -117.829151c -6.70  -4.24c
iter:  20 10:56:23  -117.829152c -7.11  -4.31c
iter:  21 10:57:15  -117.829161c -7.10  -4.37c
iter:  22 10:58:07  -117.829211c -7.18  -4.41c
iter:  23 10:58:52  -117.829149c -7.42c -4.27c

Converged after 23 iterations.

Dipole moment: (-1.797539, 1.248188, 0.065820) |e|*Ang

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

Kinetic:       -198.902778
Potential:      +26.440888
External:        +0.000000
XC:             +58.637771
Entropy (-ST):   -2.227454
Local:           -2.891304
--------------------------
Free energy:   -118.942876
Extrapolated:  -117.829149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35260    1.42097
  0   304     -0.32033    1.27987
  0   305     -0.29183    1.14402
  0   306     -0.27358    1.05372

  1   303     -0.29409    1.15509
  1   304     -0.26599    1.01586
  1   305     -0.25549    0.96335
  1   306     -0.21618    0.77094


Fermi level: -0.26282

No gap

Forces in eV/Ang:
  0 Pd    0.03358   -0.02291    0.00333
  1 Pd   -0.06886   -0.01604    0.02379
  2 Pd   -0.05997    0.08370   -0.09323
  3 Pd    0.03048   -0.00954   -0.00814
  4 Pd    0.00933   -0.01226    0.10294
  5 Pd   -0.00513    0.00509   -0.00024
  6 Pd    0.01723   -0.06719    0.07745
  7 Pd   -0.05160   -0.01590    0.02501
  8 Au   -0.00452    0.00494    0.23650
  9 Pd   -0.02598   -0.04619    0.00594
 10 Au    0.00733    0.02501   -0.08255
 11 Pd   -0.00011    0.02189    0.05386
 12 Pd    0.04213   -0.08913   -0.08180
 13 Pd   -0.09594    0.03527   -0.03763
 14 Pd    0.00813    0.00640   -0.14401
 15 Pd   -0.00398   -0.00560   -0.02281
 16 Pd   -0.00104    0.07729    0.01542
 17 Pd    0.07163    0.01157    0.11277
 18 Pd   -0.08289   -0.00335    0.00011
 19 Pd   -0.03523    0.04537    0.02611
 20 Au   -0.13997   -0.00853   -0.25134
 21 Pd   -0.01803   -0.05022    0.04201
 22 Au    0.03285   -0.00864   -0.11938
 23 Au    0.09759   -0.03342   -0.06138
 24 Pd   -0.05866    0.09719   -0.00822
 25 Au    0.01825   -0.02561   -0.05013
 26 Pd   -0.02269   -0.01814   -0.09353
 27 Pd   -0.01571    0.06378   -0.02157
 28 Au    0.04493   -0.06546   -0.04238
 29 Pd   -0.01003    0.04490   -0.01954
 30 Pd    0.08970   -0.01158    0.01362
 31 Pd    0.00506    0.05703   -0.01131
 32 Pd    0.00388   -0.00318    0.05076
 33 Pd   -0.03494    0.02147    0.04926
 34 Pd    0.07276   -0.10099   -0.15704
 35 Pd   -0.01205    0.00286    0.08172
 36 Pd   -0.03030    0.05122    0.10250
 37 Au    0.00642   -0.06081    0.04486
 38 Pd   -0.06057    0.03905    0.05903
 39 Au    0.16611   -0.02943    0.20253
 40 Pd    0.08718    0.01297   -0.01406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002620   -0.011510   10.019531    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981221    1.993253   10.010914    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998416    1.994660   12.020711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969796   -0.015881   11.983426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004569   -0.000761   14.007372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961652    2.023841   14.025748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999720    2.024959   16.013209    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977281    0.012750   16.038795    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005815    0.000503   18.098944    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987248    1.982558   18.024535    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.002271    4.027852    9.953442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002616    6.029435   10.029919    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994200    6.026092   12.005203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987986    4.030590   12.006227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986968    4.011239   13.994430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960412    5.997531   13.987339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998570    5.996073   16.003466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.969764    3.998152   16.008364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961164    4.011645   18.012930    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972524    6.037493   18.043477    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.966808    4.010397   19.945547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988424   -0.029561   10.006812    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.992266    1.989815    9.929132    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.984987    2.020040   11.986928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003497   -0.024124   11.992070    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981194   -0.002766   13.983513    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.014041    2.036108   14.001503    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988087    2.021854   16.020059    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.003703    0.012558   16.025183    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985235    0.021543   18.023980    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996508    2.015568   18.019957    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991238    4.040929   10.004927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972108    6.025984   10.029025    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995759    6.005528   11.985928    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985781    4.033209   12.009528    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996749    4.009650   14.022521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011789    5.990015   13.988323    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983376    5.994272   16.030010    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.004918    4.000702   16.027741    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.050656    3.988042   18.108445    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.010964    6.007739   18.032918    ( 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 11:00:09  -118.540898  -2.46
iter:   2 11:01:03  -123.053880  -2.24  -2.29
iter:   3 11:01:56  -118.304828  -2.59  -1.92
iter:   4 11:02:44  -117.906918  -3.37  -2.43
iter:   5 11:03:36  -117.891751  -3.90  -2.95
iter:   6 11:04:29  -117.881784c -4.33  -2.98
iter:   7 11:05:18  -117.874947c -4.72  -3.19
iter:   8 11:06:13  -117.874314c -4.93  -3.38
iter:   9 11:07:08  -117.874987c -5.39  -3.48
iter:  10 11:08:02  -117.874446c -5.56  -3.50
iter:  11 11:08:50  -117.874170c -5.56  -3.65
iter:  12 11:09:47  -117.873916c -6.11  -3.86
iter:  13 11:10:42  -117.873893c -6.42  -3.99
iter:  14 11:11:31  -117.873697c -6.31  -4.00c
iter:  15 11:12:26  -117.873716c -6.56  -4.29c
iter:  16 11:13:19  -117.873719c -7.02  -4.49c
iter:  17 11:14:07  -117.873754c -7.27  -4.49c
iter:  18 11:14:55  -117.873752c -7.48c -4.50c

Converged after 18 iterations.

Dipole moment: (-1.226858, 1.711917, 0.064394) |e|*Ang

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

Kinetic:       -201.398293
Potential:      +28.512903
External:        +0.000000
XC:             +58.963999
Entropy (-ST):   -2.224895
Local:           -2.839913
--------------------------
Free energy:   -118.986199
Extrapolated:  -117.873752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35489    1.41675
  0   304     -0.32396    1.28128
  0   305     -0.29402    1.13850
  0   306     -0.27580    1.04826

  1   303     -0.29533    1.14490
  1   304     -0.26885    1.01353
  1   305     -0.25582    0.94841
  1   306     -0.21591    0.75396


Fermi level: -0.26614

No gap

Forces in eV/Ang:
  0 Pd    0.00486   -0.02138   -0.01063
  1 Pd   -0.02825   -0.00013    0.01699
  2 Pd   -0.02659    0.00947   -0.07227
  3 Pd   -0.00162    0.04805    0.05575
  4 Pd    0.00480    0.00478   -0.01652
  5 Pd    0.02183   -0.00675   -0.04423
  6 Pd   -0.02342   -0.01930    0.03244
  7 Pd    0.00539   -0.03378   -0.00119
  8 Au   -0.03952    0.00562    0.15540
  9 Pd    0.00173   -0.02764   -0.00935
 10 Au    0.00258    0.01200   -0.09690
 11 Pd    0.00255    0.00530   -0.02257
 12 Pd   -0.04318   -0.00042   -0.01856
 13 Pd    0.01529   -0.04919   -0.03226
 14 Pd   -0.01574   -0.00087    0.00423
 15 Pd    0.02383    0.00601    0.03091
 16 Pd    0.02316    0.01789    0.02797
 17 Pd    0.01936    0.02573    0.11066
 18 Pd   -0.07665    0.00125   -0.03919
 19 Pd    0.00267    0.03899   -0.02327
 20 Au   -0.12898   -0.01561   -0.08770
 21 Pd   -0.00318   -0.01731   -0.00163
 22 Au    0.01185   -0.01422   -0.08952
 23 Au    0.01732    0.03327   -0.04045
 24 Pd    0.01308    0.04119    0.00046
 25 Au   -0.00492   -0.00256    0.05595
 26 Pd   -0.01320   -0.01507   -0.00615
 27 Pd    0.02701   -0.00081    0.00200
 28 Au   -0.02348   -0.00443    0.00915
 29 Pd    0.02564    0.02491   -0.04738
 30 Pd    0.07044   -0.05887    0.00536
 31 Pd   -0.00865    0.02299   -0.00639
 32 Pd    0.00684    0.01120    0.02116
 33 Pd    0.01943   -0.03529    0.08271
 34 Pd    0.00118   -0.03413   -0.08323
 35 Pd    0.00357   -0.00855   -0.03346
 36 Pd   -0.02033    0.00356    0.00263
 37 Au   -0.01158    0.01457    0.06999
 38 Pd   -0.00441   -0.00132   -0.00725
 39 Au    0.11269   -0.00480    0.10588
 40 Pd    0.05136    0.04167    0.00402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007250   -0.017942   10.021089    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971474    1.990542   10.016558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993021    1.998161   12.007083    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.966987   -0.010901   11.988748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008437   -0.000630   14.008585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.959847    2.025936   14.020806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998459    2.021970   16.021498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.973241    0.008511   16.043352    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001915    0.001735   18.147722    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985350    1.972210   18.023690    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005310    4.033705    9.926136    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004493    6.033409   10.033406    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989854    6.023685   11.998480    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985382    4.027174   11.999338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984508    4.011432   13.986117    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.958788    5.995223   13.987638    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004057    5.999149   16.006697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.972247    4.000863   16.030415    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.940382    4.011827   18.004982    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.967979    6.049408   18.044287    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.934851    4.007347   19.906627    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985364   -0.039456   10.009498    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.997226    1.984530    9.897475    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989863    2.026470   11.974494    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006463   -0.016929   11.989608    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978267   -0.004769   13.986147    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015939    2.037793   13.994838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990092    2.027195   16.020047    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.005185    0.010985   16.026277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986798    0.031163   18.015604    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.014395    2.006924   18.021148    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988745    4.052144   10.004169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971682    6.029273   10.039496    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996905    5.998850   11.998662    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989670    4.026725   11.989452    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996429    4.008154   14.022448    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.011799    5.988576   13.989599    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.979177    5.990425   16.045836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005124    4.000543   16.030989    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.085076    3.982232   18.149046    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.027922    6.013833   18.034777    ( 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 11:16:12  -118.574262  -2.33
iter:   2 11:17:10  -118.452152  -2.48  -2.27
iter:   3 11:18:04  -118.155552  -3.21  -2.40
iter:   4 11:18:56  -117.955037  -3.70  -2.48
iter:   5 11:19:53  -117.912183c -4.42  -2.79
iter:   6 11:20:50  -117.905785c -4.32  -3.09
iter:   7 11:21:42  -117.904004c -4.62  -3.23
iter:   8 11:22:38  -117.903780c -5.14  -3.40
iter:   9 11:23:35  -117.903768c -5.21  -3.48
iter:  10 11:24:31  -117.906271c -5.34  -3.61
iter:  11 11:25:23  -117.903661c -5.56  -3.44
iter:  12 11:26:19  -117.903603c -6.14  -3.81
iter:  13 11:27:14  -117.903359c -6.03  -3.89
iter:  14 11:28:10  -117.903210c -6.17  -4.06c
iter:  15 11:29:01  -117.903150c -6.40  -4.21c
iter:  16 11:29:59  -117.903174c -6.77  -4.27c
iter:  17 11:30:56  -117.903175c -7.07  -4.20c
iter:  18 11:31:46  -117.903145c -7.28  -4.32c
iter:  19 11:32:42  -117.903155c -7.05  -4.50c
iter:  20 11:33:39  -117.903156c -7.54c -4.66c

Converged after 20 iterations.

Dipole moment: (-0.358157, 1.751834, 0.059719) |e|*Ang

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

Kinetic:       -203.784337
Potential:      +30.423793
External:        +0.000000
XC:             +59.411198
Entropy (-ST):   -2.221095
Local:           -2.843263
--------------------------
Free energy:   -119.013703
Extrapolated:  -117.903156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35960    1.41229
  0   304     -0.33178    1.29068
  0   305     -0.29755    1.12746
  0   306     -0.28276    1.05414

  1   303     -0.29909    1.13501
  1   304     -0.27511    1.01594
  1   305     -0.25763    0.92867
  1   306     -0.21934    0.74298


Fermi level: -0.27192

No gap

Forces in eV/Ang:
  0 Pd   -0.01404   -0.00381   -0.03248
  1 Pd    0.01113    0.00482   -0.02367
  2 Pd   -0.02861    0.01424   -0.03305
  3 Pd    0.02814    0.01773    0.04811
  4 Pd   -0.03036    0.01715   -0.02558
  5 Pd    0.01877    0.01653    0.01223
  6 Pd    0.00959   -0.03474   -0.03516
  7 Pd   -0.01597    0.01729   -0.00988
  8 Au   -0.01735    0.00361    0.01097
  9 Pd    0.02361   -0.00246   -0.03868
 10 Au   -0.00739    0.00286   -0.04891
 11 Pd    0.00082   -0.00652   -0.01493
 12 Pd   -0.00754   -0.00888    0.02804
 13 Pd   -0.00707   -0.02391   -0.01354
 14 Pd    0.01056   -0.01180    0.06423
 15 Pd    0.02153   -0.02213    0.04105
 16 Pd   -0.01249    0.02896    0.00896
 17 Pd    0.02586   -0.01659    0.02887
 18 Pd   -0.02678    0.00389   -0.03750
 19 Pd    0.02212    0.01455   -0.01538
 20 Au   -0.06741   -0.01026    0.03694
 21 Pd    0.00937    0.02244    0.01569
 22 Au   -0.01372   -0.00852   -0.02644
 23 Au    0.02424   -0.02545   -0.00699
 24 Pd   -0.02474    0.03375    0.02057
 25 Au    0.01652    0.03617    0.04588
 26 Pd   -0.01711   -0.02299    0.02265
 27 Pd    0.01395    0.01065    0.01901
 28 Au    0.01516   -0.00584   -0.00325
 29 Pd    0.04347    0.00526   -0.01127
 30 Pd    0.00235   -0.06369    0.01498
 31 Pd    0.00062   -0.01027   -0.03112
 32 Pd   -0.00402    0.01035   -0.02673
 33 Pd    0.01160    0.00816    0.04366
 34 Pd    0.00384   -0.02341   -0.01328
 35 Pd    0.00352   -0.00573   -0.00821
 36 Pd   -0.01632   -0.00436   -0.00374
 37 Au    0.03614   -0.01865    0.02921
 38 Pd   -0.03577    0.00605   -0.04993
 39 Au    0.01785    0.00312   -0.00394
 40 Pd   -0.01590    0.05445    0.00711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006886   -0.019803   10.017997    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970490    1.990304   10.015094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988647    2.000716   12.000770    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969516   -0.008455   11.994658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005932    0.001284   14.006436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961030    2.028613   14.021759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999737    2.017412   16.019187    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.970045    0.010011   16.043571    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.999624    0.002394   18.159970    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987480    1.969486   18.019159    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005280    4.035495    9.914580    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005074    6.033707   10.033227    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988708    6.021867   12.000109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983368    4.024514   11.996433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985376    4.010143   13.990929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960302    5.991849   13.991801    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003685    6.003103   16.008082    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.975631    3.999173   16.037863    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932841    4.012301   17.999179    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.969142    6.053743   18.043267    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.920433    4.005604   19.901307    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985619   -0.039384   10.012179    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.996844    1.982313    9.887074    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.993823    2.024608   11.970902    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.004093   -0.011713   11.991270    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979471   -0.001115   13.990971    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.014758    2.035913   13.995575    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991689    2.030063   16.022185    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.007935    0.009874   16.025968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991735    0.034061   18.012881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.018404    1.998290   18.023132    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988291    4.053753   10.000458    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970949    6.031179   10.039009    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998124    5.998661   12.005674    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991296    4.022758   11.983743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996655    4.007244   14.022291    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010311    5.987636   13.989591    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.982423    5.986764   16.052331    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.001052    4.001273   16.026346    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.094827    3.980990   18.158236    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.029952    6.021031   18.036037    ( 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 11:34:59  -118.059646  -3.09
iter:   2 11:35:55  -120.599638  -2.72  -2.61
iter:   3 11:36:47  -117.953613  -3.12  -2.02
iter:   4 11:37:42  -117.915033  -3.99  -2.93
iter:   5 11:38:37  -117.913285c -4.85  -3.32
iter:   6 11:39:31  -117.911598c -5.02  -3.39
iter:   7 11:40:22  -117.911110c -5.32  -3.58
iter:   8 11:41:18  -117.911153c -5.70  -3.75
iter:   9 11:42:13  -117.911349c -6.05  -3.84
iter:  10 11:43:04  -117.910805c -6.02  -3.71
iter:  11 11:44:01  -117.910729c -6.33  -4.05c
iter:  12 11:44:56  -117.910730c -6.74  -4.17c
iter:  13 11:45:50  -117.910695c -6.74  -4.22c
iter:  14 11:46:40  -117.910680c -6.83  -4.41c
iter:  15 11:47:37  -117.910773c -7.11  -4.48c
iter:  16 11:48:34  -117.910641c -7.04  -4.17c
iter:  17 11:49:26  -117.910632c -7.54c -4.68c

Converged after 17 iterations.

Dipole moment: (-0.072484, 1.046126, 0.058165) |e|*Ang

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

Kinetic:       -204.997020
Potential:      +31.413859
External:        +0.000000
XC:             +59.617431
Entropy (-ST):   -2.218841
Local:           -2.835482
--------------------------
Free energy:   -119.020053
Extrapolated:  -117.910632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36158    1.40865
  0   304     -0.33576    1.29581
  0   305     -0.29925    1.12175
  0   306     -0.28714    1.06170

  1   303     -0.30169    1.13374
  1   304     -0.27820    1.01710
  1   305     -0.26057    0.92905
  1   306     -0.22173    0.74081


Fermi level: -0.27478

No gap

Forces in eV/Ang:
  0 Pd   -0.00315   -0.00641   -0.00515
  1 Pd    0.01212   -0.00139   -0.01875
  2 Pd   -0.00187    0.00433   -0.01236
  3 Pd   -0.00377    0.00188    0.01746
  4 Pd   -0.00648    0.00386   -0.03492
  5 Pd    0.01181    0.01040   -0.00626
  6 Pd   -0.00638   -0.00451   -0.00925
  7 Pd    0.00861   -0.00475   -0.00776
  8 Au    0.01119    0.00430   -0.00455
  9 Pd    0.00858    0.00658   -0.00681
 10 Au   -0.00799    0.00620   -0.02618
 11 Pd    0.00247    0.00203    0.00318
 12 Pd    0.00050    0.00095    0.01551
 13 Pd    0.00043   -0.01349   -0.00743
 14 Pd    0.00290   -0.00754    0.03937
 15 Pd    0.01572   -0.00474    0.03151
 16 Pd   -0.00453    0.00635    0.00630
 17 Pd    0.00637    0.00078    0.01210
 18 Pd   -0.02250   -0.00244   -0.03397
 19 Pd    0.01349    0.00303   -0.00106
 20 Au   -0.03584   -0.00899    0.01798
 21 Pd   -0.00043    0.00669    0.00256
 22 Au   -0.01034   -0.00203   -0.01818
 23 Au   -0.00375    0.00869    0.00285
 24 Pd    0.00200   -0.00639    0.00262
 25 Au    0.00042    0.00913    0.04989
 26 Pd   -0.00581    0.00300    0.01465
 27 Pd    0.01875   -0.00345    0.01662
 28 Au    0.00632   -0.00251   -0.00932
 29 Pd    0.02373   -0.00310    0.00035
 30 Pd   -0.00112   -0.01961    0.01198
 31 Pd    0.00066   -0.00529   -0.01326
 32 Pd   -0.00642    0.00930   -0.01298
 33 Pd    0.00300    0.00033    0.00565
 34 Pd    0.00232   -0.00046    0.00297
 35 Pd   -0.00121   -0.01013   -0.01976
 36 Pd   -0.00498   -0.00445   -0.01338
 37 Au    0.01191    0.01023   -0.00080
 38 Pd    0.00060   -0.01162   -0.00551
 39 Au   -0.01469   -0.00025    0.00451
 40 Pd   -0.01554    0.02436    0.02144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006821   -0.021680   10.016585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971122    1.989744   10.012283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986579    2.002858   11.996182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969720   -0.007638   11.998728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004550    0.002258   14.001616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962814    2.031115   14.021103    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999358    2.014933   16.018042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.969782    0.009574   16.042944    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.000703    0.003290   18.166258    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989014    1.968953   18.016973    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.004294    4.037371    9.905938    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005695    6.034465   10.034454    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988860    6.020673   12.001968    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981863    4.022201   11.994058    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986079    4.008730   13.996479    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.962769    5.989996   13.997270    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003056    6.005789   16.009513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978075    3.998897   16.043099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.926082    4.012039   17.992318    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970911    6.056160   18.043256    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.909069    4.003646   19.898892    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985322   -0.039223   10.013795    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.995657    1.981125    9.879341    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995267    2.025287   11.969422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003372   -0.010363   11.991898    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979863    0.000942   13.999121    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.013597    2.035922   13.996883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994734    2.031152   16.025074    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.010243    0.008619   16.024151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996463    0.035129   18.011887    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.020586    1.992827   18.025607    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988220    4.054349    9.997374    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969741    6.033182   10.037801    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998555    5.998687   12.008968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992882    4.020681   11.980810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996394    4.005472   14.020165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.009072    5.987004   13.988445    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984975    5.986491   16.054761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999607    4.000034   16.024973    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.097813    3.980070   18.164660    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.029497    6.026801   18.039569    ( 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 11:50:54  -118.001430  -3.34
iter:   2 11:51:48  -119.632214  -2.94  -2.72
iter:   3 11:52:45  -117.937538  -3.32  -2.11
iter:   4 11:53:42  -117.915021  -4.26  -3.06
iter:   5 11:54:38  -117.914588c -5.07  -3.53
iter:   6 11:55:32  -117.913875c -5.36  -3.56
iter:   7 11:56:30  -117.913705c -5.64  -3.78
iter:   8 11:57:28  -117.913632c -6.09  -3.92
iter:   9 11:58:24  -117.913760c -6.34  -4.06c
iter:  10 11:59:19  -117.913517c -6.35  -3.93
iter:  11 12:00:16  -117.913515c -6.69  -4.26c
iter:  12 12:01:14  -117.913474c -7.00  -4.24c
iter:  13 12:02:07  -117.913465c -7.18  -4.44c
iter:  14 12:03:03  -117.913456c -7.04  -4.55c
iter:  15 12:04:01  -117.913456c -7.42c -4.60c

Converged after 15 iterations.

Dipole moment: (0.065873, 0.876958, 0.058651) |e|*Ang

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

Kinetic:       -205.911975
Potential:      +32.173050
External:        +0.000000
XC:             +59.774727
Entropy (-ST):   -2.217702
Local:           -2.840406
--------------------------
Free energy:   -119.022307
Extrapolated:  -117.913456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36325    1.40703
  0   304     -0.33856    1.29912
  0   305     -0.30014    1.11593
  0   306     -0.29049    1.06811

  1   303     -0.30400    1.13492
  1   304     -0.28061    1.01884
  1   305     -0.26333    0.93252
  1   306     -0.22372    0.74044


Fermi level: -0.27685

No gap

Forces in eV/Ang:
  0 Pd    0.00036   -0.00118    0.00370
  1 Pd    0.00677   -0.00380   -0.01289
  2 Pd    0.00552    0.00060   -0.00610
  3 Pd    0.00243    0.00016   -0.00173
  4 Pd    0.00723    0.00204   -0.01294
  5 Pd   -0.00171   -0.00106    0.00023
  6 Pd    0.00387   -0.00441   -0.00219
  7 Pd    0.00220    0.00464    0.00375
  8 Au    0.01795    0.00136   -0.01692
  9 Pd    0.00226    0.00310    0.00271
 10 Au   -0.00539    0.00569   -0.00683
 11 Pd    0.00116    0.00139    0.00508
 12 Pd    0.00443   -0.00702    0.00177
 13 Pd   -0.00270    0.00495   -0.00591
 14 Pd    0.00153    0.00289    0.00706
 15 Pd   -0.00028   -0.00380    0.00000
 16 Pd   -0.00255   -0.00122    0.00206
 17 Pd    0.00120    0.00198   -0.00091
 18 Pd    0.00198    0.00181   -0.00723
 19 Pd    0.00701   -0.00821    0.00751
 20 Au   -0.02291   -0.00367    0.00248
 21 Pd   -0.00453    0.00392   -0.00311
 22 Au   -0.00580   -0.00053   -0.00640
 23 Au   -0.00806   -0.00253    0.00018
 24 Pd   -0.00167   -0.00797   -0.00610
 25 Au   -0.00502    0.00481   -0.00766
 26 Pd    0.00369    0.00565   -0.00500
 27 Pd    0.00502   -0.00175    0.01397
 28 Au    0.01557    0.00256    0.00384
 29 Pd    0.00500   -0.00403    0.00751
 30 Pd   -0.00693   -0.00112    0.00693
 31 Pd    0.00230   -0.00141   -0.00501
 32 Pd   -0.00417    0.00240   -0.00612
 33 Pd   -0.00338    0.00087   -0.00845
 34 Pd    0.00281    0.01177    0.00095
 35 Pd    0.00118    0.00247   -0.00447
 36 Pd    0.00384   -0.01146   -0.01293
 37 Au    0.00760   -0.00720    0.00058
 38 Pd   -0.00487    0.00171    0.01016
 39 Au   -0.02079    0.00295    0.00019
 40 Pd   -0.01204    0.00486    0.01459

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.340    24.340   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    107.846   107.846   1.6% ||
Hamiltonian:                                19.256     0.089   0.0% |
 Atomic:                                     5.520     4.604   0.1% |
  XC Correction:                             0.916     0.916   0.0% |
 Calculate atomic Hamiltonians:              8.625     8.625   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 4.950     4.950   0.1% |
LCAO initialization:                        82.668     0.634   0.0% |
 LCAO eigensolver:                           8.061     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.415     0.415   0.0% |
  Potential matrix:                          7.500     7.500   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              71.978    71.978   1.1% |
 Set positions (LCAO WFS):                   1.995     0.418   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.089     1.089   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.779     0.779   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6456.248   447.609   6.6% |--|
 Davidson:                                5198.106   994.608  14.8% |-----|
  Apply H:                                 513.451   500.039   7.4% |--|
   HMM T:                                   13.412    13.412   0.2% |
  Subspace diag:                           908.372     0.038   0.0% |
   calc_h_matrix:                          684.383   156.805   2.3% ||
    Apply H:                               527.579   513.868   7.6% |--|
     HMM T:                                 13.710    13.710   0.2% |
   diagonalize:                             15.313    15.313   0.2% |
   rotate_psi:                             208.639   208.639   3.1% ||
  calc. matrices:                         2000.431   953.444  14.2% |-----|
   Apply H:                               1046.987  1019.912  15.2% |-----|
    HMM T:                                  27.076    27.076   0.4% |
  diagonalize:                             400.090   400.090   5.9% |-|
  rotate_psi:                              381.154   381.154   5.7% |-|
 Density:                                  518.316     0.007   0.0% |
  Atomic density matrices:                   1.899     1.899   0.0% |
  Mix:                                     197.740   197.740   2.9% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          318.564   318.557   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              272.718     1.719   0.0% |
  Atomic:                                   44.194    26.463   0.4% |
   XC Correction:                           17.731    17.731   0.3% |
  Calculate atomic Hamiltonians:           145.544   145.544   2.2% ||
  Communicate:                               0.129     0.129   0.0% |
  Poisson:                                   1.065     1.065   0.0% |
  XC 3D grid:                               80.068    80.068   1.2% |
 Orthonormalize:                            19.499     0.003   0.0% |
  calc_s_matrix:                             3.553     3.553   0.1% |
  inverse-cholesky:                          0.312     0.312   0.0% |
  projections:                              10.536    10.536   0.2% |
  rotate_psi_s:                              5.094     5.094   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.201    40.201   0.6% |
-------------------------------------------------------------------
Total:                                              6731.377 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:04:17 2023
