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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 11:01:25 2023
Arch:   x86_64
Pid:    78982
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: 182.93 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        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Au  |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     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 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 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 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:48  -152.286754
iter:   2 11:04:38  -142.413915  -1.28  -1.20
iter:   3 11:05:26  -142.554010  -1.50  -1.27
iter:   4 11:06:17  -166.681010  -0.94  -1.28
iter:   5 11:07:06  -144.844381  -0.56  -1.25
iter:   6 11:07:58  -127.116780  -1.68  -1.64
iter:   7 11:08:46  -120.421704  -1.50  -1.77
iter:   8 11:09:37  -122.466749  -2.06  -1.79
iter:   9 11:10:27  -118.861941  -2.12  -1.87
iter:  10 11:11:18  -117.787300  -2.33  -2.06
iter:  11 11:12:08  -117.675574  -2.85  -2.13
iter:  12 11:13:02  -117.572849c -3.16  -2.19
iter:  13 11:13:52  -117.707024c -3.03  -2.29
iter:  14 11:14:42  -117.544030c -3.19  -2.34
iter:  15 11:15:26  -117.402653c -3.53  -2.49
iter:  16 11:16:15  -117.400613c -3.77  -2.76
iter:  17 11:17:05  -117.370960c -4.09  -2.84
iter:  18 11:17:55  -117.365511c -4.26  -3.03
iter:  19 11:18:46  -117.364503c -4.71  -3.20
iter:  20 11:19:36  -117.369422c -4.88  -3.28
iter:  21 11:20:27  -117.364796c -4.94  -3.19
iter:  22 11:21:18  -117.364126c -5.33  -3.39
iter:  23 11:22:10  -117.363836c -5.74  -3.64
iter:  24 11:23:01  -117.363728c -6.04  -3.81
iter:  25 11:23:53  -117.363514c -6.27  -3.84
iter:  26 11:24:45  -117.363476c -6.60  -4.00
iter:  27 11:25:35  -117.363469c -6.49  -4.02c
iter:  28 11:26:25  -117.363449c -6.79  -4.02c
iter:  29 11:27:17  -117.363493c -7.13  -4.17c
iter:  30 11:28:10  -117.363580c -7.14  -4.22c
iter:  31 11:29:11  -117.363645c -6.90  -4.28c
iter:  32 11:30:01  -117.363627c -7.36  -4.25c
iter:  33 11:30:50  -117.363592c -7.42c -4.40c

Converged after 33 iterations.

Dipole moment: (-2.644594, 0.078304, 0.026178) |e|*Ang

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

Kinetic:       -188.095053
Potential:      +18.487469
External:        +0.000000
XC:             +56.164807
Entropy (-ST):   -2.156325
Local:           -2.842651
--------------------------
Free energy:   -118.441755
Extrapolated:  -117.363592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36240    1.46931
  0   304     -0.32680    1.31958
  0   305     -0.27795    1.08674
  0   306     -0.26183    1.00637

  1   303     -0.34225    1.38715
  1   304     -0.31267    1.25480
  1   305     -0.26487    1.02157
  1   306     -0.24598    0.92724


Fermi level: -0.26056

No gap

Forces in eV/Ang:
  0 Pd   -0.00264   -0.14480    0.11558
  1 Pd    0.22365   -0.07462    0.07033
  2 Au    0.15805   -0.38365    0.03541
  3 Pd    0.00796   -0.00257   -0.06198
  4 Pd    0.00455   -0.13032   -0.15391
  5 Pd    0.27260    0.01425    0.00117
  6 Au   -0.03167   -0.02754    0.11277
  7 Pd   -0.04224    0.12670    0.04447
  8 Pd   -0.02290   -0.01462    0.01954
  9 Pd    0.03354   -0.03515    0.12726
 10 Au    0.17185    0.19039   -0.63187
 11 Pd   -0.05124    0.07445    0.07470
 12 Pd    0.11001    0.27394   -0.00639
 13 Pd    0.16166    0.00301   -0.00214
 14 Pd    0.13903    0.13464    0.05418
 15 Pd   -0.14223   -0.02203   -0.14141
 16 Au   -0.03225    0.02963    0.09370
 17 Pd    0.11889   -0.12461    0.00710
 18 Pd   -0.10024    0.01475    0.19558
 19 Pd   -0.09777    0.02853    0.25689
 20 Au    0.00933    0.00380   -0.58066
 21 Pd    0.00238    0.13936    0.11758
 22 Pd   -0.21780   -0.20539   -0.07228
 23 Pd   -0.11481   -0.11719   -0.07947
 24 Pd   -0.00051   -0.00567   -0.08441
 25 Pd   -0.00546    0.28240   -0.05363
 26 Pd   -0.26788   -0.12001    0.13649
 27 Pd    0.03773    0.11055   -0.07350
 28 Pd    0.04317    0.11732   -0.04116
 29 Au    0.02643    0.18598    0.45755
 30 Pd   -0.04365    0.05934   -0.08137
 31 Pd   -0.12743   -0.14177   -0.01408
 32 Pd    0.05456    0.20353   -0.06570
 33 Au   -0.16394    0.17951   -0.14206
 34 Au   -0.22221    0.00360    0.05242
 35 Pd   -0.13390   -0.25296    0.14936
 36 Pd    0.13301    0.10935    0.00431
 37 Au    0.02971   -0.18524   -0.06708
 38 Pd   -0.12347   -0.12695    0.20409
 39 Pd    0.11544   -0.12410    0.07987
 40 Pd    0.10163   -0.04569    0.05055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987945   -0.014480   10.011558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.016021    1.997986   10.007033    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004014    1.967082   12.008988    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994452   -0.000257   11.999250    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988664   -0.013032   13.995504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020917    2.006872   14.011011    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985042    2.002693   16.027619    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989432    0.012670   16.020789    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985919   -0.001462   18.023743    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997011    2.001933   18.034516    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005394    4.029934    9.936813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988533    6.023787   10.007470    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999210    6.043736   12.004809    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009822    4.011195   12.005233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002112    4.024359   14.016312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979434    6.014139   13.996754    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.984984    6.019305   16.025712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005545    3.998434   16.017052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978185    4.012370   18.041348    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983880    6.019195   18.047479    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994590    4.011275   19.969171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999342    0.013936   10.011758    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.960982    1.984909    9.992772    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987623    1.993728   11.997500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982711   -0.000567   11.997006    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998558    0.028240   14.005531    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955974    1.993446   14.024544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002877    2.016503   16.008992    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987079    0.011732   16.012226    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001747    0.018598   18.067544    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978397    2.011381   18.013653    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986361    3.996717    9.998592    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.988218    6.036695    9.993430    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982710    6.034293   11.991241    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960540    4.011255   12.010689    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985714    3.985599   14.025831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996062    6.027277   14.011326    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.002075    5.997818   16.009635    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970415    3.998200   16.036751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.010648    3.998485   18.029777    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992924    6.011773   18.026845    ( 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 11:32:23  -119.599789  -1.74
iter:   2 11:33:20  -118.368006  -2.19  -2.05
iter:   3 11:34:17  -118.247253  -2.73  -2.25
iter:   4 11:35:14  -118.724707  -2.88  -2.24
iter:   5 11:36:12  -117.608059  -3.33  -2.13
iter:   6 11:37:09  -117.531005  -3.36  -2.66
iter:   7 11:38:10  -117.516467c -3.65  -2.88
iter:   8 11:39:06  -117.513631c -4.33  -3.05
iter:   9 11:40:03  -117.511076c -4.82  -3.13
iter:  10 11:41:01  -117.511816c -4.60  -3.23
iter:  11 11:42:01  -117.519473c -5.02  -3.35
iter:  12 11:43:02  -117.511099c -5.16  -3.15
iter:  13 11:44:00  -117.511004c -5.69  -3.53
iter:  14 11:44:59  -117.510349c -5.32  -3.61
iter:  15 11:45:59  -117.509827c -5.49  -3.76
iter:  16 11:46:53  -117.509697c -6.03  -3.86
iter:  17 11:47:49  -117.511177c -5.91  -3.90
iter:  18 11:48:47  -117.509598c -5.99  -3.56
iter:  19 11:49:44  -117.509560c -6.64  -4.04c
iter:  20 11:50:40  -117.509575c -6.63  -4.15c
iter:  21 11:51:36  -117.509597c -6.79  -4.25c
iter:  22 11:52:33  -117.509623c -7.08  -4.36c
iter:  23 11:53:29  -117.509631c -6.96  -4.44c
iter:  24 11:54:25  -117.509632c -7.35  -4.70c
iter:  25 11:55:26  -117.509611c -7.61c -4.57c

Converged after 25 iterations.

Dipole moment: (-3.539388, -2.460098, 0.030736) |e|*Ang

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

Kinetic:       -192.360156
Potential:      +22.046802
External:        +0.000000
XC:             +56.752183
Entropy (-ST):   -2.156937
Local:           -2.869971
--------------------------
Free energy:   -118.588079
Extrapolated:  -117.509611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36150    1.45945
  0   304     -0.32958    1.32482
  0   305     -0.27774    1.07767
  0   306     -0.26377    1.00796

  1   303     -0.34108    1.37526
  1   304     -0.32029    1.28268
  1   305     -0.27152    1.04671
  1   306     -0.24657    0.92213


Fermi level: -0.26217

No gap

Forces in eV/Ang:
  0 Pd    0.00594   -0.06221   -0.04645
  1 Pd    0.06363   -0.01828   -0.01250
  2 Au   -0.05346    0.20410   -0.06073
  3 Pd    0.05862   -0.00201    0.00552
  4 Pd    0.02993    0.00849    0.05525
  5 Pd   -0.02242   -0.01734    0.02043
  6 Au    0.04269    0.04272   -0.04695
  7 Pd    0.08208   -0.01464    0.07287
  8 Pd   -0.02496   -0.00266    0.05801
  9 Pd    0.00850   -0.10282    0.02335
 10 Au    0.00682   -0.00319   -0.16224
 11 Pd   -0.02070    0.04736   -0.03299
 12 Pd   -0.02932   -0.09713   -0.08526
 13 Pd   -0.07279   -0.03551   -0.06542
 14 Pd   -0.01095   -0.05992   -0.05007
 15 Pd    0.02333    0.02430    0.02013
 16 Au    0.04443   -0.03536    0.07952
 17 Pd   -0.03914   -0.01689    0.10999
 18 Pd   -0.12273   -0.00089    0.04203
 19 Pd    0.00484    0.13780    0.01960
 20 Au    0.02479   -0.01033   -0.22620
 21 Pd   -0.00554    0.06880   -0.03898
 22 Pd   -0.02939   -0.03354   -0.00399
 23 Pd    0.00194   -0.02420   -0.02999
 24 Pd   -0.05322   -0.00241   -0.00275
 25 Pd   -0.02866   -0.03191    0.02566
 26 Pd    0.03665    0.01525   -0.02954
 27 Pd   -0.02520   -0.07479    0.12984
 28 Pd   -0.08649   -0.02350    0.05348
 29 Au    0.02769    0.01568    0.17135
 30 Pd   -0.02607   -0.00159    0.02414
 31 Pd   -0.04949   -0.05453   -0.03864
 32 Pd    0.02415    0.05591   -0.01987
 33 Au    0.03188    0.01623    0.04153
 34 Au    0.13079   -0.03971   -0.07471
 35 Pd   -0.00776    0.02567   -0.03651
 36 Pd   -0.04104   -0.00136   -0.02800
 37 Au   -0.04362    0.13036    0.05081
 38 Pd    0.03940   -0.01169    0.04202
 39 Pd    0.11296   -0.04495    0.04474
 40 Pd   -0.00046    0.03060    0.03326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988525   -0.023590   10.008700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.026671    1.994744   10.006956    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001165    1.981830   12.003211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.000770   -0.000515   11.998739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991900   -0.014435   13.998614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023360    2.005296   14.013185    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988983    2.006710   16.024659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997339    0.013360   16.029254    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982884   -0.002000   18.030203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998498    1.990476   18.039221    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.009142    4.032954    9.908573    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985448    6.030091   10.005311    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998059    6.038329   11.995710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005001    4.007506   11.998300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003409    4.020417   14.011990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979385    6.016312   13.996382    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989098    6.016100   16.035745    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003517    3.994458   16.028770    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963482    4.012536   18.049226    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982666    6.034222   18.054074    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997367    4.010253   19.935092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998800    0.023644   10.009723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.954044    1.977753    9.991077    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985804    1.989112   11.992938    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977093   -0.000921   11.995228    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995441    0.029855   14.007290    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955114    1.992938   14.023837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000886    2.010569   16.021382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978724    0.011323   16.017137    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.005131    0.023530   18.093671    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974879    2.012260   18.014763    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978897    3.988471    9.994270    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991725    6.046177    9.990177    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983179    6.039169   11.993114    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.970408    4.007133   12.003739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982535    3.983845   14.024617    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994082    6.029062   14.008451    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.998001    6.008292   16.013807    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972391    3.994730   16.044779    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024589    3.991559   18.035900    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994667    6.014193   18.031242    ( 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 11:56:50  -118.338028  -2.46
iter:   2 11:57:48  -119.697150  -2.35  -2.24
iter:   3 11:58:46  -118.805831  -2.63  -2.11
iter:   4 11:59:44  -117.592935  -3.31  -2.19
iter:   5 12:00:42  -117.557284  -4.10  -2.89
iter:   6 12:01:41  -117.549764c -4.45  -3.12
iter:   7 12:02:40  -117.546935c -4.60  -3.28
iter:   8 12:03:39  -117.545860c -5.16  -3.41
iter:   9 12:04:37  -117.545714c -5.61  -3.54
iter:  10 12:05:39  -117.545917c -5.81  -3.62
iter:  11 12:06:35  -117.546360c -5.58  -3.69
iter:  12 12:07:32  -117.546278c -6.15  -3.83
iter:  13 12:08:29  -117.546285c -6.46  -3.96
iter:  14 12:09:26  -117.546028c -6.24  -4.01c
iter:  15 12:10:24  -117.545816c -6.53  -4.19c
iter:  16 12:11:20  -117.545657c -6.56  -4.33c
iter:  17 12:12:17  -117.545630c -7.31  -4.50c
iter:  18 12:13:15  -117.545631c -7.38  -4.61c
iter:  19 12:14:12  -117.545643c -7.69c -4.70c

Converged after 19 iterations.

Dipole moment: (-3.646486, -2.664490, 0.028634) |e|*Ang

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

Kinetic:       -194.843720
Potential:      +24.080053
External:        +0.000000
XC:             +57.171526
Entropy (-ST):   -2.154551
Local:           -2.876226
--------------------------
Free energy:   -118.622918
Extrapolated:  -117.545643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36238    1.45139
  0   304     -0.33224    1.32367
  0   305     -0.28110    1.07984
  0   306     -0.26541    1.00161

  1   303     -0.34365    1.37375
  1   304     -0.32239    1.27888
  1   305     -0.27683    1.05860
  1   306     -0.24933    0.92134


Fermi level: -0.26509

No gap

Forces in eV/Ang:
  0 Pd    0.01587    0.01399   -0.00295
  1 Pd   -0.01380   -0.02291   -0.02827
  2 Au   -0.00968    0.02621   -0.08087
  3 Pd   -0.04975    0.02749    0.01214
  4 Pd    0.00916    0.01509    0.01171
  5 Pd   -0.02854   -0.01005    0.00146
  6 Au    0.00611   -0.02487    0.00372
  7 Pd    0.01612   -0.00898    0.05432
  8 Pd   -0.03835    0.02913    0.02637
  9 Pd   -0.02771   -0.08590   -0.00087
 10 Au   -0.00507   -0.02214   -0.11549
 11 Pd    0.02153    0.03015   -0.02522
 12 Pd   -0.01423   -0.05824   -0.02863
 13 Pd   -0.02910    0.01089   -0.05371
 14 Pd   -0.00700    0.00734    0.00841
 15 Pd   -0.00140   -0.01330    0.02882
 16 Au    0.00810   -0.01091   -0.00480
 17 Pd    0.01034    0.02665    0.09753
 18 Pd   -0.08724   -0.01766    0.01336
 19 Pd    0.02561    0.10217   -0.00789
 20 Au    0.02187   -0.00771   -0.08359
 21 Pd   -0.00898   -0.00010   -0.05889
 22 Pd    0.01342   -0.00714   -0.01741
 23 Pd    0.02829    0.03714    0.03884
 24 Pd    0.03075    0.02350    0.02404
 25 Pd   -0.00692   -0.01573    0.02278
 26 Pd    0.01674    0.00901   -0.01262
 27 Pd   -0.00898   -0.02772    0.05968
 28 Pd   -0.00930   -0.01656    0.04081
 29 Au    0.03941   -0.02134    0.14004
 30 Pd    0.02306   -0.02909    0.03687
 31 Pd   -0.00692    0.00639    0.00275
 32 Pd   -0.01900    0.00868   -0.00912
 33 Au    0.03973   -0.08313   -0.01917
 34 Au    0.01294    0.01782   -0.09084
 35 Pd    0.01661    0.03312   -0.00833
 36 Pd   -0.00708   -0.03152    0.01633
 37 Au   -0.01294    0.01304    0.06965
 38 Pd   -0.01068    0.03855   -0.03509
 39 Pd    0.08281    0.01267   -0.01191
 40 Pd   -0.02692    0.03626    0.02854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991372   -0.027963   10.007849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032767    1.988460   10.003110    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999684    1.990239   11.987353    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996388    0.003734   11.999751    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995228   -0.014168   14.000611    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023015    2.002949   14.014647    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991835    2.004667   16.024793    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003905    0.013640   16.043190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974780    0.002228   18.038260    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995227    1.969888   18.043055    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.012236    4.033093    9.867546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986644    6.039249   10.000837    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996289    6.028834   11.985952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999333    4.007226   11.985767    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004477    4.020815   14.011498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977631    6.015156   13.999315    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992360    6.012867   16.041572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005300    3.995204   16.051076    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.940178    4.009946   18.057843    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985074    6.059352   18.059204    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.002535    4.008483   19.896469    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997078    0.030526   10.000359    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950023    1.970436    9.986567    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988123    1.991265   11.995794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978891    0.002600   11.997208    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992528    0.031211   14.011370    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954497    1.992836   14.022853    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998728    2.003961   16.037127    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973013    0.009671   16.026009    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.013638    0.024820   18.135623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.976159    2.008702   18.020452    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.972267    3.983391    9.992148    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991208    6.055023    9.986198    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988099    6.030425   11.989578    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.975660    4.007733   11.985802    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982015    3.985518   14.024175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993240    6.026147   14.009515    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.993956    6.014289   16.026630    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970474    3.997647   16.045779    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046915    3.988413   18.038252    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992386    6.020892   18.038823    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:15:37  -119.125567  -2.24
iter:   2 12:16:34  -125.856502  -1.93  -2.11
iter:   3 12:17:33  -118.899561  -2.26  -1.83
iter:   4 12:18:32  -117.721092  -2.99  -2.21
iter:   5 12:19:30  -117.593560  -3.62  -2.67
iter:   6 12:20:27  -117.585817c -4.38  -2.99
iter:   7 12:21:24  -117.576272c -4.41  -3.10
iter:   8 12:22:23  -117.573112c -4.60  -3.26
iter:   9 12:23:22  -117.572409c -5.22  -3.38
iter:  10 12:24:21  -117.572277c -5.58  -3.51
iter:  11 12:25:20  -117.572153c -5.73  -3.57
iter:  12 12:26:17  -117.572605c -5.44  -3.70
iter:  13 12:27:13  -117.572344c -6.18  -3.78
iter:  14 12:28:09  -117.572290c -6.23  -3.92
iter:  15 12:29:04  -117.571991c -6.13  -3.98
iter:  16 12:30:02  -117.571947c -6.64  -4.29c
iter:  17 12:31:00  -117.571888c -6.92  -4.25c
iter:  18 12:31:56  -117.571841c -7.13  -4.37c
iter:  19 12:32:54  -117.571849c -7.12  -4.44c
iter:  20 12:33:50  -117.571841c -7.38  -4.56c
iter:  21 12:34:47  -117.571858c -7.58c -4.59c

Converged after 21 iterations.

Dipole moment: (-3.494752, -3.399374, 0.023848) |e|*Ang

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

Kinetic:       -198.277310
Potential:      +26.880766
External:        +0.000000
XC:             +57.781079
Entropy (-ST):   -2.151220
Local:           -2.880784
--------------------------
Free energy:   -118.647468
Extrapolated:  -117.571858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36519    1.43912
  0   304     -0.33830    1.32454
  0   305     -0.28844    1.08719
  0   306     -0.26964    0.99341

  1   303     -0.34767    1.36577
  1   304     -0.32783    1.27694
  1   305     -0.28512    1.07065
  1   306     -0.25677    0.92915


Fermi level: -0.27096

No gap

Forces in eV/Ang:
  0 Pd    0.00469    0.03330   -0.00805
  1 Pd   -0.03946   -0.00533   -0.03535
  2 Au   -0.00085    0.00148   -0.01198
  3 Pd    0.00066   -0.02629    0.01514
  4 Pd   -0.01644    0.00635   -0.00925
  5 Pd   -0.02932    0.03550    0.00729
  6 Au   -0.02796   -0.00434    0.00666
  7 Pd   -0.01254   -0.01076    0.00059
  8 Pd   -0.03903    0.00904    0.01077
  9 Pd   -0.02080   -0.02969    0.00212
 10 Au   -0.00446   -0.01263   -0.03769
 11 Pd    0.02630    0.00353   -0.01294
 12 Pd    0.00141   -0.01827    0.00906
 13 Pd   -0.02226    0.01444   -0.01372
 14 Pd   -0.00099   -0.01180    0.00985
 15 Pd    0.02209   -0.01841    0.00532
 16 Au   -0.01872    0.02198   -0.00547
 17 Pd    0.00979    0.00913    0.04108
 18 Pd   -0.01807   -0.00560   -0.02492
 19 Pd    0.00359    0.02966    0.00248
 20 Au    0.01624    0.00182    0.01625
 21 Pd   -0.00446   -0.04596    0.00860
 22 Pd    0.02402    0.01229   -0.03184
 23 Pd    0.00918    0.02409    0.02989
 24 Pd    0.01533   -0.01221    0.02241
 25 Pd    0.00625   -0.04504   -0.00302
 26 Pd    0.02354    0.02355    0.00431
 27 Pd    0.01081   -0.00249   -0.00359
 28 Pd    0.01363   -0.01046    0.00182
 29 Au    0.03878   -0.02133    0.07208
 30 Pd    0.03413   -0.03360    0.02811
 31 Pd    0.01082    0.01582   -0.01930
 32 Pd   -0.01796   -0.00829   -0.02109
 33 Au   -0.01821    0.01945   -0.00582
 34 Au    0.01496    0.00241   -0.03092
 35 Pd   -0.00124    0.01553    0.02578
 36 Pd   -0.00257   -0.01155    0.01571
 37 Au    0.01343   -0.00752    0.02152
 38 Pd   -0.00624    0.00967   -0.06028
 39 Pd    0.02192    0.02477   -0.01544
 40 Pd   -0.01189    0.02803    0.02222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992594   -0.026127   10.006334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.030800    1.986003    9.997929    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999023    1.993916   11.981974    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996668    0.001116   12.001728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994265   -0.013675   14.000121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019891    2.006823   14.016201    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989377    2.004337   16.025327    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004738    0.012568   16.047267    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967755    0.004075   18.042196    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992226    1.960372   18.044936    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.013035    4.032197    9.849840    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989688    6.042501    9.998084    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996080    6.024166   11.983833    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994837    4.008439   11.980560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004912    4.018903   14.012040    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979966    6.012903   14.000326    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991191    6.014601   16.043663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006700    3.995739   16.062381    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.931053    4.008788   18.057736    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985680    6.070273   18.061820    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.006034    4.008227   19.885251    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996102    0.027628    9.999519    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.950998    1.969272    9.981293    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989314    1.993886   11.999341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980296    0.001631   12.000071    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992281    0.026269   14.011964    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956959    1.995618   14.023262    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999436    2.001588   16.041500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972410    0.008089   16.028636    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.020765    0.023324   18.157375    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.980161    2.003939   18.025202    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971082    3.982995    9.988574    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989431    6.057353    9.982161    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986576    6.032261   11.988309    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.979878    4.007502   11.977441    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981101    3.987256   14.027370    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992587    6.024530   14.011273    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.994306    6.015905   16.032372    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969492    3.998736   16.039751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056246    3.989756   18.037779    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990828    6.026069   18.043843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:36:13  -117.852522  -2.95
iter:   2 12:37:09  -120.158688  -2.60  -2.49
iter:   3 12:38:06  -117.793169  -2.93  -2.05
iter:   4 12:39:02  -117.587570  -3.75  -2.59
iter:   5 12:39:58  -117.582790c -4.41  -3.25
iter:   6 12:40:55  -117.579833c -4.98  -3.29
iter:   7 12:41:52  -117.578509c -5.23  -3.53
iter:   8 12:42:52  -117.578266c -5.49  -3.65
iter:   9 12:43:54  -117.578524c -5.93  -3.76
iter:  10 12:44:55  -117.578328c -6.15  -3.79
iter:  11 12:45:59  -117.578266c -6.30  -3.87
iter:  12 12:47:05  -117.578347c -6.25  -4.09c
iter:  13 12:48:07  -117.578241c -6.71  -4.11c
iter:  14 12:49:25  -117.578205c -7.03  -4.29c
iter:  15 12:50:40  -117.578096c -6.72  -4.33c
iter:  16 12:51:46  -117.578079c -7.21  -4.53c
iter:  17 12:52:50  -117.578066c -7.36  -4.59c
iter:  18 12:53:55  -117.578054c -7.69c -4.56c

Converged after 18 iterations.

Dipole moment: (-3.260140, -2.872437, 0.021936) |e|*Ang

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

Kinetic:       -200.424057
Potential:      +28.669863
External:        +0.000000
XC:             +58.133528
Entropy (-ST):   -2.150490
Local:           -2.882143
--------------------------
Free energy:   -118.653299
Extrapolated:  -117.578054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36835    1.43669
  0   304     -0.34315    1.32937
  0   305     -0.29368    1.09450
  0   306     -0.27307    0.99176

  1   303     -0.35031    1.36091
  1   304     -0.33070    1.27281
  1   305     -0.28893    1.07093
  1   306     -0.26205    0.93672


Fermi level: -0.27472

No gap

Forces in eV/Ang:
  0 Pd   -0.00036    0.01791   -0.00170
  1 Pd   -0.01708   -0.00591   -0.01779
  2 Au    0.01192   -0.02662    0.00179
  3 Pd   -0.01694    0.01230    0.01040
  4 Pd   -0.00259    0.00086   -0.01072
  5 Pd   -0.00609    0.01132    0.00631
  6 Au   -0.00825   -0.00735    0.01072
  7 Pd   -0.00873    0.00401   -0.00683
  8 Pd   -0.02032   -0.00011    0.01265
  9 Pd   -0.00651   -0.01140    0.00347
 10 Au   -0.00224    0.00220   -0.00956
 11 Pd    0.00597   -0.00761   -0.01998
 12 Pd    0.00271    0.00231   -0.00140
 13 Pd    0.00499    0.00764   -0.01266
 14 Pd    0.00606    0.01126    0.01527
 15 Pd   -0.00528   -0.02017    0.01821
 16 Au   -0.00530    0.00873   -0.00838
 17 Pd   -0.00553    0.00659    0.02003
 18 Pd    0.00661    0.00603   -0.01899
 19 Pd   -0.00823    0.00536    0.01047
 20 Au    0.00732    0.00368    0.02176
 21 Pd    0.00337   -0.01561    0.01146
 22 Pd    0.00675    0.00228   -0.02339
 23 Pd   -0.00368    0.01090    0.00285
 24 Pd    0.01245   -0.00098   -0.00074
 25 Pd    0.00579    0.00404    0.00534
 26 Pd   -0.00268    0.00451   -0.00724
 27 Pd    0.00901   -0.01777   -0.00093
 28 Pd   -0.00125    0.00459   -0.00806
 29 Au    0.01516   -0.00389    0.02366
 30 Pd    0.01476   -0.00789    0.01899
 31 Pd    0.01038    0.01107   -0.00765
 32 Pd   -0.00847   -0.00957   -0.01536
 33 Au    0.01114   -0.02666    0.00008
 34 Au   -0.02206    0.01994   -0.00450
 35 Pd   -0.00077    0.00788   -0.00295
 36 Pd    0.00148   -0.01671   -0.00749
 37 Au    0.00903    0.00239    0.01692
 38 Pd    0.00017    0.00282   -0.01216
 39 Pd    0.01111    0.00897   -0.00646
 40 Pd    0.00364    0.00137    0.02164

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.853    22.852   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.296    88.296   1.3% ||
Hamiltonian:                                13.825     0.083   0.0% |
 Atomic:                                     3.033     2.034   0.0% |
  XC Correction:                             0.999     0.999   0.0% |
 Calculate atomic Hamiltonians:              6.522     6.522   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.141     4.141   0.1% |
LCAO initialization:                        82.194     0.524   0.0% |
 LCAO eigensolver:                           8.628     0.003   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.564     0.564   0.0% |
  Potential matrix:                          7.887     7.887   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              71.297    71.297   1.1% |
 Set positions (LCAO WFS):                   1.746     0.359   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.957     0.957   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.858     0.858   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                6523.185   159.589   2.4% ||
 Davidson:                                5611.030  1140.929  16.9% |------|
  Apply H:                                 542.625   529.935   7.8% |--|
   HMM T:                                   12.690    12.690   0.2% |
  Subspace diag:                           971.532     0.040   0.0% |
   calc_h_matrix:                          698.016   153.753   2.3% ||
    Apply H:                               544.263   530.653   7.8% |--|
     HMM T:                                 13.610    13.610   0.2% |
   diagonalize:                             20.453    20.453   0.3% |
   rotate_psi:                             253.024   253.024   3.7% ||
  calc. matrices:                         2030.826   953.949  14.1% |-----|
   Apply H:                               1076.877  1051.623  15.5% |-----|
    HMM T:                                  25.254    25.254   0.4% |
  diagonalize:                             460.756   460.756   6.8% |--|
  rotate_psi:                              464.361   464.361   6.9% |--|
 Density:                                  459.120     0.008   0.0% |
  Atomic density matrices:                   2.642     2.642   0.0% |
  Mix:                                     170.002   170.002   2.5% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          286.347   286.340   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              271.805     1.597   0.0% |
  Atomic:                                   50.982    29.559   0.4% |
   XC Correction:                           21.423    21.423   0.3% |
  Calculate atomic Hamiltonians:           138.055   138.055   2.0% ||
  Communicate:                               0.104     0.104   0.0% |
  Poisson:                                   1.021     1.021   0.0% |
  XC 3D grid:                               80.046    80.046   1.2% |
 Orthonormalize:                            21.641     0.003   0.0% |
  calc_s_matrix:                             3.208     3.208   0.0% |
  inverse-cholesky:                          0.353     0.353   0.0% |
  projections:                              12.791    12.791   0.2% |
  rotate_psi_s:                              5.285     5.285   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.879    38.879   0.6% |
-------------------------------------------------------------------
Total:                                              6770.130 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:54:15 2023
