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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 10:12:02 2023
Arch:   x86_64
Pid:    85921
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 183.76 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     Pd  |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au     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 Pd     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 10:14:21  -154.886081
iter:   2 10:15:05  -144.955098  -1.21  -1.19
iter:   3 10:15:49  -147.110310  -1.53  -1.26
iter:   4 10:16:33  -149.626139  -1.24  -1.26
iter:   5 10:17:17  -137.858570  -0.64  -1.27
iter:   6 10:18:00  -129.531171  -1.48  -1.59
iter:   7 10:18:45  -121.621050  -1.75  -1.74
iter:   8 10:19:30  -119.385764  -1.79  -1.81
iter:   9 10:20:12  -119.056140  -2.38  -1.94
iter:  10 10:20:54  -118.791013  -2.61  -2.06
iter:  11 10:21:35  -119.240175  -3.00  -2.16
iter:  12 10:22:19  -118.967347  -2.92  -2.14
iter:  13 10:23:01  -118.451248  -2.76  -2.19
iter:  14 10:23:44  -118.437349  -3.20  -2.42
iter:  15 10:24:30  -118.393174c -3.92  -2.58
iter:  16 10:25:15  -118.361327c -3.85  -2.61
iter:  17 10:25:58  -118.395168c -3.81  -2.79
iter:  18 10:26:42  -118.342229c -3.95  -2.76
iter:  19 10:27:27  -118.339149c -4.59  -3.06
iter:  20 10:28:11  -118.337381c -4.87  -3.24
iter:  21 10:28:55  -118.337270c -5.02  -3.37
iter:  22 10:29:40  -118.337183c -5.43  -3.47
iter:  23 10:30:24  -118.337613c -5.81  -3.51
iter:  24 10:31:08  -118.336972c -5.96  -3.54
iter:  25 10:31:52  -118.336899c -5.86  -3.65
iter:  26 10:32:37  -118.336721c -6.25  -3.86
iter:  27 10:33:21  -118.336761c -6.66  -4.00c
iter:  28 10:34:04  -118.336621c -6.33  -4.08c
iter:  29 10:34:48  -118.336682c -6.80  -4.12c
iter:  30 10:35:34  -118.336609c -7.21  -4.27c
iter:  31 10:36:19  -118.336618c -7.28  -4.28c
iter:  32 10:37:03  -118.336600c -7.26  -4.39c
iter:  33 10:37:49  -118.336634c -7.52c -4.59c

Converged after 33 iterations.

Dipole moment: (-4.690734, -0.056913, 0.051057) |e|*Ang

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

Kinetic:       -200.769496
Potential:      +26.696025
External:        +0.000000
XC:             +59.667979
Entropy (-ST):   -2.269427
Local:           -2.796429
--------------------------
Free energy:   -119.471347
Extrapolated:  -118.336634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39033    1.45639
  0   304     -0.36375    1.34508
  0   305     -0.34722    1.27033
  0   306     -0.32775    1.17796

  1   303     -0.31050    1.09332
  1   304     -0.29930    1.03760
  1   305     -0.26389    0.86144
  1   306     -0.23677    0.73167


Fermi level: -0.29178

No gap

Forces in eV/Ang:
  0 Au    0.00280    0.00343   -0.37216
  1 Pd    0.09379    0.08752    0.19241
  2 Pd    0.25817    0.16271    0.07942
  3 Pd    0.15056    0.14802    0.20899
  4 Pd    0.27141   -0.13916   -0.10904
  5 Pd    0.00385   -0.00097    0.00310
  6 Pd    0.21734    0.26621   -0.00857
  7 Pd    0.00471    0.01041   -0.10735
  8 Au    0.16123    0.00267    0.44975
  9 Pd   -0.11152   -0.08448    0.08361
 10 Pd    0.00312   -0.00020    0.13977
 11 Au    0.12618   -0.11557   -0.30064
 12 Pd   -0.16206   -0.15348    0.22957
 13 Pd    0.00063   -0.16189    0.05728
 14 Pd    0.12358    0.13301    0.02503
 15 Pd   -0.00072   -0.00572   -0.03807
 16 Pd    0.07938   -0.26752   -0.13543
 17 Pd   -0.15085   -0.00774   -0.20542
 18 Pd   -0.13948    0.00065   -0.06333
 19 Pd   -0.11568    0.09489    0.05475
 20 Au   -0.11843   -0.01122   -0.48249
 21 Pd   -0.00987   -0.00191    0.13739
 22 Au   -0.12964    0.12830   -0.35380
 23 Pd   -0.26625    0.01116   -0.03904
 24 Pd   -0.15436   -0.26402    0.03252
 25 Pd   -0.26731   -0.13105   -0.14354
 26 Au    0.00583    0.16342   -0.19273
 27 Pd   -0.20814    0.12891   -0.14172
 28 Au   -0.00262   -0.17266   -0.07712
 29 Au   -0.16206    0.00477    0.45431
 30 Pd    0.10914    0.17029    0.03735
 31 Pd    0.00630   -0.00312    0.14124
 32 Pd   -0.09493   -0.09231    0.18498
 33 Pd    0.17409   -0.00767    0.10889
 34 Pd   -0.00204    0.25502   -0.04317
 35 Pd   -0.15850    0.13948   -0.02460
 36 Pd    0.00298   -0.12301   -0.15212
 37 Pd   -0.07184   -0.13168   -0.26758
 38 Pd    0.12660    0.11704    0.16515
 39 Au    0.31022   -0.00140    0.40190
 40 Pd    0.10618   -0.15143    0.00849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988489    0.000343    9.962784    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003036    2.014199   10.019241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014026    2.021718   12.013389    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008713    0.014802   12.026346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015351   -0.013916   13.999991    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994042    2.005350   14.011205    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.009943    2.032068   16.015485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994127    0.001041   16.005608    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.004332    0.000267   18.066764    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982505    1.997000   18.030150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988521    4.010874   10.013977    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006274    6.004785    9.969936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972003    6.000994   12.028404    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993719    3.994705   12.011175    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000567    4.024195   14.013398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993585    6.015770   14.007088    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996147    5.989590   16.002799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978572    4.010121   15.995800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974261    4.010960   18.015456    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982089    6.025831   18.027264    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.981814    4.009772   19.978988    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998117   -0.000191   10.013739    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969798    2.018278    9.964620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.972479    2.006563   12.001543    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967326   -0.026402   12.008699    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972373   -0.013105   13.996540    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983345    2.021790   13.991622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978290    2.018338   16.002170    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982499   -0.017266   16.008631    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982898    0.000477   18.067220    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993676    2.022477   18.025525    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999734    4.010582   10.014124    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973269    6.007111   10.018498    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016513    6.015575   12.016337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982557    4.036397   12.001130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983254    4.024843   14.008435    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983059    6.004041   13.995682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991919    6.003174   15.989584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995422    4.022599   16.032857    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.030126    4.010755   18.061980    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993380    6.001199   18.022639    ( 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 10:39:05  -121.143000  -1.65
iter:   2 10:39:52  -125.831782  -1.93  -2.02
iter:   3 10:40:38  -119.939967  -2.27  -1.80
iter:   4 10:41:24  -119.412778  -2.75  -2.13
iter:   5 10:42:10  -118.622188  -3.24  -2.22
iter:   6 10:42:56  -118.545228  -3.37  -2.61
iter:   7 10:43:43  -118.530875c -3.74  -2.79
iter:   8 10:44:28  -118.517042c -3.76  -2.86
iter:   9 10:45:14  -118.518736c -4.60  -3.06
iter:  10 10:46:00  -118.511505c -4.76  -3.06
iter:  11 10:46:46  -118.510813c -4.73  -3.25
iter:  12 10:47:33  -118.510517c -5.22  -3.37
iter:  13 10:48:18  -118.510324c -5.39  -3.49
iter:  14 10:49:04  -118.510161c -5.46  -3.56
iter:  15 10:49:51  -118.510052c -5.55  -3.78
iter:  16 10:50:37  -118.510135c -5.84  -3.78
iter:  17 10:51:20  -118.509886c -6.36  -3.87
iter:  18 10:52:06  -118.509817c -6.47  -4.00
iter:  19 10:52:54  -118.509807c -6.53  -4.06c
iter:  20 10:53:34  -118.509633c -6.72  -4.13c
iter:  21 10:54:18  -118.509681c -7.07  -4.26c
iter:  22 10:55:01  -118.509648c -6.98  -4.34c
iter:  23 10:55:42  -118.509697c -7.29  -4.36c
iter:  24 10:56:22  -118.509712c -7.29  -4.56c
iter:  25 10:57:04  -118.509708c -7.60c -4.61c

Converged after 25 iterations.

Dipole moment: (-5.242918, 2.419594, 0.049829) |e|*Ang

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

Kinetic:       -208.569104
Potential:      +33.446388
External:        +0.000000
XC:             +60.566960
Entropy (-ST):   -2.269290
Local:           -2.819308
--------------------------
Free energy:   -119.644353
Extrapolated:  -118.509708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39420    1.44935
  0   304     -0.36443    1.32305
  0   305     -0.35179    1.26533
  0   306     -0.32469    1.13549

  1   303     -0.31815    1.10326
  1   304     -0.30246    1.02519
  1   305     -0.27413    0.88408
  1   306     -0.24573    0.74715


Fermi level: -0.29742

No gap

Forces in eV/Ang:
  0 Au    0.01756   -0.01072   -0.06323
  1 Pd    0.02244    0.02035    0.05621
  2 Pd   -0.05608   -0.03631   -0.05430
  3 Pd   -0.06394   -0.09984   -0.10055
  4 Pd    0.00462    0.00820   -0.00983
  5 Pd   -0.00226    0.02043    0.03757
  6 Pd   -0.01127   -0.05066   -0.02332
  7 Pd   -0.01387   -0.01393    0.06155
  8 Au   -0.01247   -0.00433    0.14531
  9 Pd   -0.01529   -0.04295   -0.00574
 10 Pd    0.01530    0.01424    0.07928
 11 Au    0.02268   -0.01797   -0.03557
 12 Pd    0.10711    0.04047   -0.06285
 13 Pd    0.01771    0.09201   -0.00231
 14 Pd    0.00591    0.00228   -0.02809
 15 Pd   -0.00210   -0.02326   -0.09769
 16 Pd    0.03361    0.03683    0.00098
 17 Pd    0.08248    0.02065    0.08300
 18 Pd   -0.07228    0.01491   -0.00785
 19 Pd   -0.01729    0.03825   -0.06468
 20 Au   -0.12583   -0.00337   -0.24727
 21 Pd   -0.02292   -0.01499    0.08278
 22 Au   -0.02408    0.02676   -0.06754
 23 Pd    0.05699    0.03602    0.01128
 24 Pd    0.05213    0.08407   -0.04217
 25 Pd    0.00498    0.01180    0.02032
 26 Au   -0.00169   -0.00261   -0.05550
 27 Pd   -0.00540    0.02476    0.01366
 28 Au    0.02244    0.03616    0.02976
 29 Au   -0.00094   -0.00367    0.13795
 30 Pd    0.07225   -0.04300   -0.06904
 31 Pd   -0.01060    0.01382    0.07709
 32 Pd   -0.02557   -0.02948    0.05217
 33 Pd   -0.10056   -0.04202   -0.00054
 34 Pd   -0.02135   -0.06960   -0.02678
 35 Pd   -0.02556    0.00674   -0.02305
 36 Pd   -0.00214   -0.03607    0.04462
 37 Pd   -0.04587   -0.04709    0.03678
 38 Pd   -0.03217   -0.01075   -0.01058
 39 Au    0.11123    0.01457    0.13591
 40 Pd    0.06910    0.03885   -0.00161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.990417   -0.000770    9.951287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006635    2.017494   10.027721    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011227    2.019850   12.008534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003713    0.005899   12.018134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019261   -0.014783   13.997560    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993846    2.007541   14.015294    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011461    2.029954   16.012863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992691   -0.000330   16.010894    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005015   -0.000167   18.088086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979454    1.991307   18.030583    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990209    4.012408   10.024282    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010306    6.001395    9.962321    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981513    6.003428   12.024515    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995636    4.002589   12.011646    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002758    4.026114   14.010684    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993349    6.013190   13.996077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000769    5.990197   16.001202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985567    4.012250   16.002165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964714    4.012576   18.013813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978770    6.031149   18.020979    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.966759    4.009268   19.946262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995523   -0.001831   10.024392    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.965572    2.022776    9.952890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975275    2.010587   12.002268    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971005   -0.020659   12.004562    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.969549   -0.013481   13.996926    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983236    2.023563   13.983214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.975090    2.022628   16.001861    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984886   -0.015539   16.010869    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.980759    0.000141   18.087806    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002837    2.019983   18.018551    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998670    4.012033   10.024212    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969318    6.002772   10.026448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007861    6.010948   12.017647    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980230    4.032100   11.997701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.978505    4.027324   14.005641    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982866    5.998606   13.998580    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986071    5.996442   15.990184    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993546    4.022912   16.033793    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.046019    4.012308   18.081687    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.002165    6.003484   18.022573    ( 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 10:58:06  -119.143805  -2.65
iter:   2 10:58:50  -126.302707  -2.15  -2.31
iter:   3 10:59:36  -118.897360  -2.64  -1.81
iter:   4 11:00:19  -118.554808  -3.29  -2.51
iter:   5 11:01:00  -118.548463  -4.08  -3.11
iter:   6 11:01:43  -118.543532c -4.63  -3.19
iter:   7 11:02:25  -118.542737c -4.75  -3.38
iter:   8 11:03:06  -118.541571c -5.16  -3.47
iter:   9 11:03:46  -118.542500c -5.69  -3.65
iter:  10 11:04:26  -118.541484c -5.87  -3.63
iter:  11 11:05:06  -118.541594c -5.68  -3.78
iter:  12 11:05:46  -118.541605c -6.10  -3.94
iter:  13 11:06:27  -118.541558c -6.50  -4.06c
iter:  14 11:07:08  -118.541495c -6.39  -4.10c
iter:  15 11:07:49  -118.541352c -6.70  -4.25c
iter:  16 11:08:29  -118.541479c -6.80  -4.24c
iter:  17 11:09:12  -118.541404c -7.03  -4.25c
iter:  18 11:09:53  -118.541384c -7.11  -4.40c
iter:  19 11:10:33  -118.541383c -7.65c -4.56c

Converged after 19 iterations.

Dipole moment: (-5.201717, 2.765854, 0.048747) |e|*Ang

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

Kinetic:       -209.217970
Potential:      +33.936775
External:        +0.000000
XC:             +60.678580
Entropy (-ST):   -2.267783
Local:           -2.804877
--------------------------
Free energy:   -119.675275
Extrapolated:  -118.541383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39431    1.44177
  0   304     -0.36771    1.32877
  0   305     -0.35463    1.26926
  0   306     -0.32588    1.13151

  1   303     -0.31891    1.09715
  1   304     -0.30397    1.02273
  1   305     -0.27433    0.87521
  1   306     -0.24821    0.74939


Fermi level: -0.29942

No gap

Forces in eV/Ang:
  0 Au   -0.00522   -0.00063   -0.04629
  1 Pd    0.00886    0.01244    0.03667
  2 Pd   -0.01467   -0.03210   -0.03837
  3 Pd   -0.03091   -0.00861   -0.04637
  4 Pd   -0.02268    0.01074    0.00140
  5 Pd   -0.00881   -0.00215   -0.02472
  6 Pd   -0.01347   -0.03634   -0.02225
  7 Pd    0.00886   -0.01043    0.03630
  8 Au   -0.02354   -0.00264    0.07537
  9 Pd    0.00974   -0.03534   -0.04510
 10 Pd    0.00889    0.00455    0.03683
 11 Au    0.00364   -0.00760   -0.05416
 12 Pd    0.00267    0.03539   -0.04770
 13 Pd   -0.01299    0.00369    0.00390
 14 Pd   -0.00181   -0.01795   -0.01195
 15 Pd   -0.00486    0.00688    0.00178
 16 Pd    0.00756    0.04385   -0.00687
 17 Pd    0.03425    0.00418    0.07634
 18 Pd   -0.06646    0.00523   -0.05590
 19 Pd    0.00975    0.02637   -0.05625
 20 Au   -0.10621    0.00511   -0.11208
 21 Pd   -0.00131   -0.00319    0.05125
 22 Au   -0.00468   -0.00081   -0.05035
 23 Pd    0.00851   -0.01006    0.02531
 24 Pd    0.03442    0.01676   -0.02337
 25 Pd    0.02232    0.00867    0.01322
 26 Au   -0.00081   -0.01767    0.02771
 27 Pd    0.03038   -0.01374    0.04822
 28 Au   -0.01967    0.01160    0.01883
 29 Au    0.03612   -0.00331    0.04695
 30 Pd    0.02756   -0.04910   -0.04752
 31 Pd   -0.00824    0.00271    0.01888
 32 Pd   -0.00930   -0.00289    0.04369
 33 Pd   -0.00307    0.01435    0.01601
 34 Pd    0.00935   -0.01610    0.00842
 35 Pd    0.00944   -0.02115   -0.00715
 36 Pd    0.00149    0.01597   -0.00259
 37 Pd    0.00669    0.02506    0.06211
 38 Pd   -0.02618   -0.01663   -0.03656
 39 Au    0.08701    0.00189    0.06302
 40 Pd    0.02899    0.05641   -0.01483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.990372   -0.001326    9.935047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010545    2.021834   10.039401    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009799    2.014967   12.000544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997582    0.001907   12.008479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019457   -0.014546   13.995783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992279    2.008104   14.012820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011732    2.025159   16.007825    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993642   -0.002624   16.018463    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.002692   -0.000784   18.114251    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978825    1.982017   18.023744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992495    4.013848   10.036304    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013793    5.997598    9.947033    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984615    6.009202   12.016672    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994228    4.005171   12.013032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004491    4.025034   14.007681    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992404    6.013216   13.991310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004767    5.995627   15.998124    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993130    4.013816   16.016221    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947915    4.014177   18.002910    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977992    6.038825   18.009073    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.940929    4.009831   19.908577    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994093   -0.003104   10.039028    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.961793    2.025715    9.936015    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975568    2.010683   12.006593    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977140   -0.017656   11.999048    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.969796   -0.013317   13.998089    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983103    2.022739   13.982654    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977092    2.023255   16.008772    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982499   -0.014338   16.014388    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.984616   -0.000532   18.108799    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.012497    2.011970   18.007699    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996850    4.013096   10.033061    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965170    5.999585   10.039043    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005166    6.011363   12.021940    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980822    4.029754   11.997292    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.976677    4.025990   14.002988    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983067    5.997923   13.998023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984069    5.996691   15.998756    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989358    4.021225   16.029370    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.070611    4.013289   18.104602    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.011885    6.012834   18.020065    ( 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 11:11:34  -118.635217  -2.63
iter:   2 11:12:16  -118.638499  -3.34  -2.79
iter:   3 11:12:56  -118.691984c -3.67  -2.80
iter:   4 11:13:38  -118.571627c -4.08  -2.64
iter:   5 11:14:20  -118.564623c -4.65  -3.13
iter:   6 11:15:00  -118.563082c -4.65  -3.31
iter:   7 11:15:45  -118.563073c -5.04  -3.47
iter:   8 11:16:32  -118.562696c -5.40  -3.60
iter:   9 11:17:18  -118.562557c -5.48  -3.74
iter:  10 11:18:05  -118.562751c -5.66  -3.87
iter:  11 11:18:50  -118.562362c -6.07  -3.69
iter:  12 11:19:36  -118.562408c -6.34  -4.03c
iter:  13 11:20:21  -118.562398c -6.30  -4.13c
iter:  14 11:21:07  -118.562485c -6.64  -4.26c
iter:  15 11:21:53  -118.562413c -6.81  -4.32c
iter:  16 11:22:39  -118.562346c -7.05  -4.40c
iter:  17 11:23:25  -118.562401c -7.26  -4.47c
iter:  18 11:24:12  -118.562312c -7.36  -4.41c
iter:  19 11:24:58  -118.562312c -7.63c -4.63c

Converged after 19 iterations.

Dipole moment: (-4.832913, 2.984862, 0.045872) |e|*Ang

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

Kinetic:       -209.440496
Potential:      +34.060808
External:        +0.000000
XC:             +60.747880
Entropy (-ST):   -2.265420
Local:           -2.797795
--------------------------
Free energy:   -119.695022
Extrapolated:  -118.562312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39704    1.43652
  0   304     -0.37426    1.33996
  0   305     -0.35894    1.27055
  0   306     -0.33049    1.13439

  1   303     -0.32166    1.09082
  1   304     -0.30630    1.01427
  1   305     -0.27657    0.86641
  1   306     -0.25134    0.74516


Fermi level: -0.30345

No gap

Forces in eV/Ang:
  0 Au   -0.00765    0.00367   -0.03288
  1 Pd   -0.00109   -0.00297   -0.01268
  2 Pd   -0.03458   -0.02449   -0.00507
  3 Pd   -0.01087   -0.00455    0.00492
  4 Pd   -0.01443    0.00799    0.00459
  5 Pd    0.00362   -0.01683    0.01535
  6 Pd    0.01358   -0.02640   -0.00741
  7 Pd    0.00774    0.01941   -0.00695
  8 Au   -0.00689    0.00333    0.00116
  9 Pd    0.01083   -0.01226   -0.04129
 10 Pd   -0.00201   -0.00145   -0.01432
 11 Au   -0.00543    0.00629   -0.02304
 12 Pd   -0.00262    0.01718   -0.00838
 13 Pd   -0.01082    0.01304    0.00808
 14 Pd    0.00248   -0.00484    0.01095
 15 Pd    0.00409    0.00985    0.04572
 16 Pd   -0.02216    0.02414   -0.01201
 17 Pd    0.00949   -0.01840    0.01486
 18 Pd   -0.04274   -0.00229   -0.07667
 19 Pd    0.01245    0.00534   -0.01211
 20 Au   -0.06308    0.00789   -0.00875
 21 Pd    0.00691    0.00241    0.00062
 22 Au    0.00159   -0.00894   -0.00123
 23 Pd    0.02797   -0.02070    0.01696
 24 Pd    0.01616    0.02471    0.00282
 25 Pd    0.00172    0.00697    0.00481
 26 Au    0.00481   -0.02455    0.02187
 27 Pd    0.00211   -0.01336    0.02633
 28 Au   -0.00205   -0.01627   -0.00975
 29 Au    0.03754    0.00158   -0.00230
 30 Pd    0.00376   -0.02852    0.00564
 31 Pd    0.00015   -0.00285   -0.00479
 32 Pd   -0.00086    0.00941   -0.00370
 33 Pd   -0.00576    0.01758    0.01257
 34 Pd    0.01153   -0.02769    0.02651
 35 Pd    0.00468   -0.00648    0.03379
 36 Pd    0.00475    0.02623    0.00154
 37 Pd    0.03241    0.01419    0.02234
 38 Pd   -0.01481    0.01730   -0.03404
 39 Au    0.02497   -0.00339    0.00455
 40 Pd    0.00572    0.02942   -0.00329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989620   -0.001105    9.925331    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011820    2.022903   10.041560    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004928    2.010696   11.997663    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994402   -0.000519   12.006278    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.018476   -0.013744   13.995549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992404    2.006306   14.014862    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014049    2.020755   16.005439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994670   -0.000730   16.019702    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001600   -0.000531   18.123294    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979563    1.977600   18.017066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992940    4.014164   10.038494    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014510    5.997028    9.939415    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985977    6.012788   12.013710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992771    4.008261   12.014518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005629    4.024599   14.008158    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992710    6.014161   13.994791    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003417    5.999665   15.995518    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996693    4.012005   16.021695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937348    4.014427   17.990280    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978870    6.041961   18.004229    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.925100    4.010902   19.894568    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994342   -0.003276   10.043767    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.960481    2.025923    9.930307    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979325    2.008540   12.009767    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980833   -0.013365   11.997755    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.969355   -0.012588   13.998829    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983699    2.019795   13.984037    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977095    2.022372   16.013446    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982045   -0.016211   16.014046    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.989851   -0.000505   18.116215    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016371    2.006442   18.005286    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996355    4.013135   10.035809    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963542    5.999456   10.042490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002920    6.013128   12.024801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982145    4.025390   12.000169    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.976073    4.025371   14.006458    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983709    6.000337   13.998297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987027    5.997537   16.003214    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986455    4.023331   16.024320    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.081544    4.013255   18.113133    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.015975    6.018756   18.019111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:26:09  -118.682771  -3.09
iter:   2 11:26:55  -120.512294  -2.86  -2.66
iter:   3 11:27:42  -118.577023  -3.24  -2.08
iter:   4 11:28:29  -118.578127  -4.14  -3.25
iter:   5 11:29:16  -118.570906c -5.02  -3.15
iter:   6 11:30:02  -118.569393c -4.95  -3.44
iter:   7 11:30:49  -118.569227c -5.42  -3.65
iter:   8 11:31:36  -118.569470c -5.79  -3.73
iter:   9 11:32:23  -118.568902c -5.93  -3.81
iter:  10 11:33:10  -118.568811c -6.07  -3.95
iter:  11 11:33:56  -118.568781c -6.44  -4.15c
iter:  12 11:34:42  -118.568864c -6.74  -4.24c
iter:  13 11:35:30  -118.568796c -6.87  -4.26c
iter:  14 11:36:17  -118.568852c -7.05  -4.48c
iter:  15 11:37:03  -118.568839c -7.29  -4.59c
iter:  16 11:37:51  -118.568782c -7.39  -4.65c
iter:  17 11:38:37  -118.568775c -7.70c -4.61c

Converged after 17 iterations.

Dipole moment: (-4.548676, 2.809148, 0.043854) |e|*Ang

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

Kinetic:       -209.609602
Potential:      +34.172480
External:        +0.000000
XC:             +60.794774
Entropy (-ST):   -2.262607
Local:           -2.795123
--------------------------
Free energy:   -119.700079
Extrapolated:  -118.568775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39927    1.43529
  0   304     -0.37790    1.34481
  0   305     -0.36109    1.26871
  0   306     -0.33396    1.13894

  1   303     -0.32399    1.08977
  1   304     -0.30764    1.00824
  1   305     -0.27891    0.86544
  1   306     -0.25279    0.74011


Fermi level: -0.30599

No gap

Forces in eV/Ang:
  0 Au   -0.00203    0.00111   -0.01661
  1 Pd   -0.00247   -0.00522   -0.00185
  2 Pd    0.00565   -0.00503   -0.00135
  3 Pd   -0.00495    0.00976    0.00646
  4 Pd    0.00348   -0.00024    0.00117
  5 Pd    0.00309   -0.00371   -0.01067
  6 Pd   -0.00655   -0.01290   -0.00127
  7 Pd    0.00905   -0.00391    0.00221
  8 Au    0.00812    0.00085   -0.01335
  9 Pd    0.00984    0.00118   -0.00611
 10 Pd   -0.00437   -0.00138   -0.01549
 11 Au   -0.00592    0.00953   -0.00608
 12 Pd   -0.01007    0.00352    0.00065
 13 Pd   -0.00447   -0.01092    0.01054
 14 Pd    0.00469   -0.00458    0.01051
 15 Pd    0.00147    0.00598    0.04031
 16 Pd    0.00018    0.01203   -0.00223
 17 Pd   -0.00055    0.00039    0.00253
 18 Pd   -0.01663   -0.00322   -0.05464
 19 Pd    0.00959    0.00539   -0.00790
 20 Au   -0.03985    0.00071    0.00033
 21 Pd    0.00311    0.00066   -0.00893
 22 Au    0.00160   -0.00469    0.00630
 23 Pd   -0.00703   -0.00447    0.00819
 24 Pd    0.00298   -0.00755   -0.00326
 25 Pd   -0.00103    0.00011    0.00221
 26 Au    0.00024   -0.00540    0.03571
 27 Pd    0.01850   -0.01078    0.01649
 28 Au    0.00033    0.00269   -0.00582
 29 Au    0.01923    0.00026   -0.00930
 30 Pd   -0.00080   -0.01161    0.01263
 31 Pd    0.00193   -0.00139    0.00208
 32 Pd   -0.00027    0.00570    0.00255
 33 Pd    0.00954    0.00482    0.00884
 34 Pd    0.00305    0.00522    0.01848
 35 Pd    0.00291   -0.00423    0.01564
 36 Pd   -0.00042    0.01290   -0.02524
 37 Pd    0.01151    0.01189    0.01597
 38 Pd   -0.00715   -0.00211   -0.01922
 39 Au   -0.01117   -0.00346   -0.00287
 40 Pd   -0.00001    0.01099    0.01760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989286   -0.000997    9.918659    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012230    2.022823   10.042880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003755    2.008270   11.995914    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991998   -0.000926   12.005443    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.018935   -0.013535   13.995432    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992856    2.005432   14.014356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013868    2.017056   16.004175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996172   -0.000873   16.021112    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.002397   -0.000380   18.126473    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980969    1.975725   18.013987    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992641    4.014239   10.038058    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014263    5.997906    9.935323    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986064    6.014840   12.012248    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991843    4.008594   12.016559    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006853    4.023910   14.009513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992987    6.015065   14.000589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003499    6.002969   15.994243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998641    4.011732   16.024728    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930473    4.014223   17.978054    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980255    6.044327   18.000726    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.912484    4.011303   19.886613    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994593   -0.003419   10.045160    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.959888    2.025736    9.928206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979937    2.007626   12.012111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982976   -0.012324   11.996359    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.968920   -0.012304   13.999519    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983907    2.018160   13.988903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979596    2.020904   16.017451    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982177   -0.016120   16.013402    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.994222   -0.000504   18.119337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.018486    2.002555   18.005497    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996345    4.013110   10.038057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962581    5.999808   10.044818    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002563    6.013912   12.027120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982770    4.024149   12.003436    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.975876    4.024726   14.009531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983831    6.002475   13.995085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989048    5.998908   16.007259    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984179    4.023640   16.019875    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.085131    4.012914   18.117503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.018235    6.022658   18.021341    ( 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 11:39:47  -118.646476  -3.37
iter:   2 11:40:33  -120.001384  -3.02  -2.74
iter:   3 11:41:19  -118.574716  -3.40  -2.14
iter:   4 11:42:05  -118.575545  -4.36  -3.42
iter:   5 11:42:51  -118.572413c -5.27  -3.30
iter:   6 11:43:38  -118.571686c -5.20  -3.57
iter:   7 11:44:23  -118.571637c -5.71  -3.83
iter:   8 11:45:10  -118.571639c -6.13  -3.85
iter:   9 11:45:56  -118.571376c -6.18  -4.01c
iter:  10 11:46:43  -118.571313c -6.41  -4.16c
iter:  11 11:47:29  -118.571376c -6.68  -4.32c
iter:  12 11:48:16  -118.571337c -7.02  -4.29c
iter:  13 11:49:02  -118.571386c -7.17  -4.49c
iter:  14 11:49:49  -118.571360c -7.19  -4.54c
iter:  15 11:50:36  -118.571372c -7.64c -4.78c

Converged after 15 iterations.

Dipole moment: (-4.389600, 2.754403, 0.044126) |e|*Ang

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

Kinetic:       -209.679475
Potential:      +34.224304
External:        +0.000000
XC:             +60.810736
Entropy (-ST):   -2.261003
Local:           -2.796436
--------------------------
Free energy:   -119.701873
Extrapolated:  -118.571372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40057    1.43562
  0   304     -0.37927    1.34552
  0   305     -0.36193    1.26699
  0   306     -0.33584    1.14221

  1   303     -0.32524    1.08995
  1   304     -0.30816    1.00475
  1   305     -0.28027    0.86611
  1   306     -0.25327    0.73670


Fermi level: -0.30721

No gap

Forces in eV/Ang:
  0 Au   -0.00061    0.00092   -0.00625
  1 Pd   -0.00151   -0.00307   -0.00383
  2 Pd    0.00384    0.00893    0.00409
  3 Pd    0.00634    0.00203    0.00320
  4 Pd    0.00560   -0.00176   -0.00343
  5 Pd    0.00452    0.00181   -0.00047
  6 Pd    0.00471   -0.00222    0.00304
  7 Pd    0.01116    0.00479    0.00145
  8 Au    0.01248    0.00047   -0.01665
  9 Pd    0.00740    0.00504    0.00573
 10 Pd   -0.00457   -0.00064   -0.00894
 11 Au   -0.00173    0.00185    0.01213
 12 Pd    0.00233   -0.01041    0.00287
 13 Pd   -0.00197   -0.00137    0.00135
 14 Pd    0.00236    0.00038    0.00280
 15 Pd    0.00444   -0.00275    0.00497
 16 Pd   -0.01021    0.00128   -0.00024
 17 Pd   -0.00278   -0.00521   -0.00931
 18 Pd    0.00867   -0.00197   -0.02504
 19 Pd    0.00692   -0.00330    0.00729
 20 Au   -0.02382    0.00136   -0.00121
 21 Pd   -0.00057    0.00105   -0.01185
 22 Au    0.00025    0.00167    0.01191
 23 Pd   -0.00429    0.00122    0.00026
 24 Pd   -0.00498   -0.00143   -0.00107
 25 Pd   -0.00023   -0.00216   -0.00346
 26 Au   -0.00025    0.00235   -0.00804
 27 Pd    0.00119   -0.00489    0.00459
 28 Au    0.00301   -0.01274    0.00060
 29 Au    0.00241    0.00065   -0.00727
 30 Pd   -0.00468    0.00348    0.01304
 31 Pd    0.00047    0.00075    0.00484
 32 Pd    0.00082   -0.00086   -0.00278
 33 Pd   -0.00447   -0.00195   -0.00129
 34 Pd    0.00303    0.00128    0.00505
 35 Pd   -0.00205    0.00160    0.00089
 36 Pd   -0.00032    0.00484   -0.00725
 37 Pd    0.01422    0.00543    0.00078
 38 Pd   -0.00461    0.00948    0.00209
 39 Au   -0.02249   -0.00166   -0.00707
 40 Pd   -0.00390   -0.00429    0.00868

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.884    21.883   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.459    86.459   1.5% ||
Hamiltonian:                                14.369     0.058   0.0% |
 Atomic:                                     3.146     2.162   0.0% |
  XC Correction:                             0.983     0.983   0.0% |
 Calculate atomic Hamiltonians:              7.293     7.293   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.781     3.781   0.1% |
LCAO initialization:                        78.211     0.498   0.0% |
 LCAO eigensolver:                          10.504     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.321     0.321   0.0% |
  Potential matrix:                         10.056    10.056   0.2% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              65.526    65.526   1.1% |
 Set positions (LCAO WFS):                   1.684     0.385   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.891     0.891   0.0% |
  ST tci:                                    0.314     0.314   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.644     0.644   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5690.052   485.729   8.2% |--|
 Davidson:                                4479.722   871.661  14.7% |-----|
  Apply H:                                 441.198   431.230   7.3% |--|
   HMM T:                                    9.967     9.967   0.2% |
  Subspace diag:                           804.129     0.029   0.0% |
   calc_h_matrix:                          599.482   133.160   2.2% ||
    Apply H:                               466.321   454.776   7.7% |--|
     HMM T:                                 11.546    11.546   0.2% |
   diagonalize:                             18.224    18.224   0.3% |
   rotate_psi:                             186.395   186.395   3.1% ||
  calc. matrices:                         1696.935   792.863  13.4% |----|
   Apply H:                                904.072   882.738  14.9% |-----|
    HMM T:                                  21.335    21.335   0.4% |
  diagonalize:                             349.030   349.030   5.9% |-|
  rotate_psi:                              316.769   316.769   5.3% |-|
 Density:                                  454.947     0.005   0.0% |
  Atomic density matrices:                   1.161     1.161   0.0% |
  Mix:                                     183.734   183.734   3.1% ||
  Multipole moments:                         0.080     0.080   0.0% |
  Pseudo density:                          269.967   269.961   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              251.384     1.273   0.0% |
  Atomic:                                   35.125    17.188   0.3% |
   XC Correction:                           17.937    17.937   0.3% |
  Calculate atomic Hamiltonians:           142.496   142.496   2.4% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               71.436    71.436   1.2% |
 Orthonormalize:                            18.270     0.002   0.0% |
  calc_s_matrix:                             3.368     3.368   0.1% |
  inverse-cholesky:                          0.425     0.425   0.0% |
  projections:                               9.906     9.906   0.2% |
  rotate_psi_s:                              4.568     4.568   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.968    37.968   0.6% |
-------------------------------------------------------------------
Total:                                              5929.617 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:50:52 2023
