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

User:   lacmarco@node420.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    2508
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.92 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 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 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 11:17:55  -152.435147
iter:   2 11:18:54  -144.290392  -1.28  -1.20
iter:   3 11:19:54  -153.109527  -1.50  -1.26
iter:   4 11:20:56  -141.947922  -1.36  -1.23
iter:   5 11:21:57  -132.322811  -0.66  -1.30
iter:   6 11:22:59  -125.239309  -1.40  -1.61
iter:   7 11:24:01  -120.142224  -1.93  -1.79
iter:   8 11:25:02  -118.723541  -2.16  -1.84
iter:   9 11:26:03  -123.054930  -2.09  -1.93
iter:  10 11:27:04  -118.084681  -2.49  -1.82
iter:  11 11:28:04  -117.886963  -2.76  -2.11
iter:  12 11:29:04  -117.687034  -2.98  -2.16
iter:  13 11:30:04  -117.639835c -3.07  -2.25
iter:  14 11:31:04  -117.604971c -3.14  -2.30
iter:  15 11:32:02  -117.685802c -3.31  -2.39
iter:  16 11:33:02  -117.576348c -3.28  -2.44
iter:  17 11:34:03  -117.431389c -3.21  -2.48
iter:  18 11:35:02  -117.404722c -4.17  -2.84
iter:  19 11:36:02  -117.390528c -4.47  -2.94
iter:  20 11:37:01  -117.393318c -4.58  -3.11
iter:  21 11:38:02  -117.389113c -4.55  -3.13
iter:  22 11:39:01  -117.386439c -4.85  -3.29
iter:  23 11:40:01  -117.386415c -5.55  -3.53
iter:  24 11:41:01  -117.386386c -5.57  -3.65
iter:  25 11:42:01  -117.386171c -5.83  -3.73
iter:  26 11:43:00  -117.386618c -6.06  -3.79
iter:  27 11:44:00  -117.386369c -6.09  -3.78
iter:  28 11:45:00  -117.386311c -6.35  -3.79
iter:  29 11:46:00  -117.386317c -6.68  -4.07c
iter:  30 11:46:59  -117.386308c -7.19  -4.31c
iter:  31 11:47:59  -117.386272c -6.98  -4.35c
iter:  32 11:49:00  -117.386211c -7.44c -4.42c

Converged after 32 iterations.

Dipole moment: (-4.508520, -0.220252, 0.214413) |e|*Ang

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

Kinetic:       -187.244020
Potential:      +14.096009
External:        +0.000000
XC:             +59.963471
Entropy (-ST):   -2.275393
Local:           -3.063975
--------------------------
Free energy:   -118.523908
Extrapolated:  -117.386211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30922    1.46233
  0   307     -0.27763    1.32956
  0   308     -0.24476    1.17612
  0   309     -0.21058    1.00708

  1   306     -0.26864    1.28892
  1   307     -0.22905    1.09913
  1   308     -0.20324    0.97041
  1   309     -0.16107    0.76406


Fermi level: -0.20916

No gap

Forces in eV/Ang:
  0 Au    0.00333   -0.17805   -0.48132
  1 Pd    0.27645   -0.00085    0.02420
  2 Au    0.16460   -0.00022    0.08448
  3 Pd    0.30780   -0.11960    0.05466
  4 Pd    0.28017   -0.26837    0.00745
  5 Pd   -0.01527   -0.10756   -0.14680
  6 Pd    0.09952    0.12586    0.09149
  7 Pd    0.04953   -0.11226    0.04391
  8 Au    0.19386    0.00741    0.47019
  9 Pd   -0.03698   -0.01285    0.37327
 10 Au   -0.00822    0.17592   -0.47711
 11 Pd    0.16223    0.00151    0.16232
 12 Pd   -0.01904    0.00511    0.21260
 13 Pd    0.31335    0.11862    0.00618
 14 Pd    0.03335    0.26810   -0.01497
 15 Pd   -0.01560    0.11144   -0.14168
 16 Pd   -0.03347   -0.12578   -0.04904
 17 Au   -0.14655    0.16128    0.03373
 18 Pd   -0.10109   -0.00363    0.21138
 19 Pd    0.08607    0.01440    0.22032
 20 Pd   -0.00983    0.00246   -1.12108
 21 Pd   -0.00595    0.00052    0.24901
 22 Pd   -0.29845    0.00298   -0.00947
 23 Pd   -0.10328   -0.00193   -0.22339
 24 Pd   -0.30526   -0.24698   -0.09123
 25 Pd   -0.26746   -0.26911   -0.29663
 26 Au    0.00719    0.17574   -0.17615
 27 Au   -0.14158   -0.02007    0.27782
 28 Au   -0.05488   -0.33773    0.11668
 29 Pd   -0.16083   -0.12214    0.03198
 30 Pd    0.05200    0.24089    0.09365
 31 Pd    0.00305    0.00064    0.25624
 32 Pd   -0.15403   -0.00408    0.13304
 33 Pd    0.01136    0.00140   -0.05237
 34 Pd   -0.30558    0.23556   -0.06644
 35 Pd   -0.03552    0.26798   -0.28649
 36 Pd    0.01714   -0.14231   -0.13353
 37 Pd    0.03626    0.02984    0.04781
 38 Pd    0.11604    0.24902    0.31595
 39 Pd    0.09186    0.12306    0.34624
 40 Pd   -0.07503   -0.24534   -0.06422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988542   -0.017805    9.951868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.021302    2.005362   10.002420    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004669    2.005426   12.013895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.024437   -0.011960   12.010913    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.016226   -0.026837   14.011640    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992129    1.994692   13.996215    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998161    2.018033   16.025491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998609   -0.011226   16.020733    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.007595    0.000741   18.068809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989958    2.004162   18.059116    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987387    4.028487    9.952289    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009880    6.016494   10.016232    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986305    6.016854   12.026707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.024991    4.022757   12.006066    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991544    4.037704   14.009398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992097    6.027487   13.996726    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984862    6.003764   16.011438    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979001    4.027023   16.019715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978100    4.010532   18.042928    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002263    6.017782   18.043821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992674    4.011141   19.915129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998509    0.000052   10.024901    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.952916    2.005745    9.999053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988775    2.005254   11.983108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.952236   -0.024698   11.996324    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972358   -0.026911   13.981232    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983481    2.023022   13.993279    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984946    2.003441   16.044124    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.977274   -0.033773   16.028010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983020   -0.012214   18.024988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.987962    2.029536   18.031155    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999409    4.010958   10.025624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967359    6.015934   10.013304    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000240    6.016482   12.000210    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.952204    4.034451   11.998804    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995552    4.037693   13.982245    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984476    6.002111   13.997542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002730    6.019326   16.021123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994366    4.035797   16.047937    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008290    4.023201   18.056414    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975258    5.991808   18.015367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:50:34  -122.306904  -1.42
iter:   2 11:51:39  -119.759919  -1.80  -1.90
iter:   3 11:52:43  -119.042431  -2.38  -2.08
iter:   4 11:53:48  -120.136525  -2.61  -2.12
iter:   5 11:54:51  -117.903386  -3.01  -1.99
iter:   6 11:55:55  -117.739011  -3.08  -2.51
iter:   7 11:57:00  -117.704083c -3.53  -2.68
iter:   8 11:58:03  -117.689404c -3.56  -2.80
iter:   9 11:59:07  -117.687121c -4.26  -2.97
iter:  10 12:00:11  -117.689249c -4.42  -3.05
iter:  11 12:01:15  -117.693312c -4.69  -3.08
iter:  12 12:02:20  -117.683912c -4.78  -3.06
iter:  13 12:03:23  -117.683851c -4.91  -3.29
iter:  14 12:04:28  -117.682728c -5.34  -3.40
iter:  15 12:05:32  -117.681481c -4.99  -3.54
iter:  16 12:06:37  -117.681865c -5.36  -3.72
iter:  17 12:07:42  -117.682406c -5.88  -3.70
iter:  18 12:08:45  -117.681547c -5.88  -3.55
iter:  19 12:09:50  -117.681491c -6.51  -3.91
iter:  20 12:10:53  -117.681357c -6.09  -3.95
iter:  21 12:11:57  -117.681212c -6.39  -4.16c
iter:  22 12:13:02  -117.681203c -6.90  -4.29c
iter:  23 12:14:06  -117.681346c -6.67  -4.38c
iter:  24 12:15:11  -117.681269c -7.20  -4.54c
iter:  25 12:16:15  -117.681296c -7.52c -4.54c

Converged after 25 iterations.

Dipole moment: (-6.024777, 7.303725, 0.208508) |e|*Ang

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

Kinetic:       -194.252628
Potential:      +19.981833
External:        +0.000000
XC:             +60.805482
Entropy (-ST):   -2.280190
Local:           -3.075889
--------------------------
Free energy:   -118.821391
Extrapolated:  -117.681296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30823    1.43297
  0   307     -0.28599    1.33844
  0   308     -0.24761    1.15907
  0   309     -0.21575    1.00116

  1   306     -0.27225    1.27626
  1   307     -0.23915    1.11757
  1   308     -0.21260    0.98540
  1   309     -0.16810    0.76723


Fermi level: -0.21552

No gap

Forces in eV/Ang:
  0 Au    0.01281   -0.03912   -0.14280
  1 Pd    0.05167   -0.00535    0.01029
  2 Au   -0.00321   -0.00569   -0.21167
  3 Pd   -0.04461   -0.03118   -0.13590
  4 Pd   -0.01413   -0.01591    0.03891
  5 Pd    0.06736    0.02954    0.03771
  6 Pd   -0.02843   -0.07265    0.02801
  7 Pd   -0.03767   -0.05370    0.10625
  8 Au    0.03971   -0.01780    0.21519
  9 Pd   -0.01624   -0.10821    0.11542
 10 Au   -0.00127    0.04013   -0.14263
 11 Pd    0.06336    0.00457    0.08191
 12 Pd    0.00631    0.00228   -0.08996
 13 Pd   -0.03554    0.03302   -0.06417
 14 Pd    0.01574    0.03719   -0.07228
 15 Pd    0.02216   -0.02388   -0.00805
 16 Pd    0.02273    0.06152    0.10272
 17 Au    0.08141    0.02369    0.04954
 18 Pd   -0.13173    0.01959    0.10023
 19 Pd    0.02726    0.12320    0.04716
 20 Pd   -0.02460    0.01939   -0.55305
 21 Pd   -0.02117   -0.03152    0.03619
 22 Pd   -0.05399    0.00422    0.06498
 23 Pd    0.00528   -0.00552    0.02162
 24 Pd    0.04721    0.00282   -0.01569
 25 Pd    0.03117    0.00590    0.02255
 26 Au   -0.06710   -0.03816    0.09373
 27 Au    0.02380    0.06331   -0.01175
 28 Au    0.05977    0.07834   -0.01668
 29 Pd   -0.07809   -0.07871    0.08271
 30 Pd    0.04895    0.06266    0.02122
 31 Pd   -0.00465    0.03211    0.03856
 32 Pd   -0.06108   -0.00634    0.01496
 33 Pd   -0.01343    0.00004   -0.04081
 34 Pd    0.05063    0.01096   -0.12423
 35 Pd   -0.04354    0.01710    0.07197
 36 Pd   -0.01622   -0.01422   -0.01159
 37 Pd   -0.05959   -0.07299   -0.00969
 38 Pd   -0.04314   -0.02137    0.06190
 39 Pd    0.12871    0.05715    0.09911
 40 Pd   -0.00145   -0.08690    0.09410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.990199   -0.025996    9.925115    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032891    2.004680   10.004153    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007342    2.004713   11.989133    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.024630   -0.018072   11.995023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019697   -0.033825   14.016621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000226    1.996360   13.998167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996481    2.011342   16.030685    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994846   -0.020004   16.034774    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.016155   -0.001336   18.104362    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.987248    1.990457   18.080446    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987076    4.036763    9.925637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020791    6.017090   10.029455    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986735    6.017233   12.019480    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026416    4.029080   11.998196    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994124    4.047336   14.000124    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994564    6.026595   13.993080    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987067    6.009071   16.023305    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986396    4.032981   16.026509    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.959822    4.012902   18.059345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007261    6.033382   18.053802    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989429    4.013600   19.825386    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995764   -0.003861   10.034052    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.940627    2.006326   10.006963    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987504    2.004531   11.981629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.952414   -0.028957   11.992669    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.971245   -0.031199   13.978502    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.975266    2.021553   14.001655    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985264    2.010945   16.047847    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983687   -0.030327   16.028112    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970302   -0.024288   18.035877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995023    2.041828   18.035543    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998887    4.014967   10.035205    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.956884    6.015070   10.017649    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998781    6.016514   11.994154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.952801    4.040211   11.982105    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989470    4.044822   13.985855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982777    5.997686   13.993608    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995992    6.010800   16.020810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991164    4.037785   16.061536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026021    4.032608   18.075209    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973677    5.976416   18.025878    ( 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 12:17:52  -119.597770  -1.95
iter:   2 12:18:57  -120.416347  -1.98  -2.07
iter:   3 12:20:01  -120.096339  -2.43  -2.10
iter:   4 12:21:05  -117.938201  -2.99  -2.03
iter:   5 12:22:10  -117.785637  -3.85  -2.58
iter:   6 12:23:15  -117.770994c -3.85  -2.89
iter:   7 12:24:20  -117.759276c -4.40  -2.89
iter:   8 12:25:25  -117.750601c -4.08  -3.06
iter:   9 12:26:29  -117.749720c -4.76  -3.28
iter:  10 12:27:34  -117.749250c -5.15  -3.35
iter:  11 12:28:40  -117.749455c -5.07  -3.44
iter:  12 12:29:44  -117.754128c -5.35  -3.56
iter:  13 12:30:50  -117.749311c -5.35  -3.30
iter:  14 12:31:54  -117.749257c -6.00  -3.73
iter:  15 12:33:00  -117.748616c -5.70  -3.83
iter:  16 12:34:05  -117.748504c -5.98  -4.04c
iter:  17 12:35:10  -117.748563c -6.41  -4.18c
iter:  18 12:36:16  -117.748577c -6.79  -4.34c
iter:  19 12:37:21  -117.748567c -6.99  -4.15c
iter:  20 12:38:26  -117.748514c -7.03  -4.38c
iter:  21 12:39:31  -117.748510c -7.48c -4.64c

Converged after 21 iterations.

Dipole moment: (-6.373800, 9.719719, 0.197963) |e|*Ang

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

Kinetic:       -195.866463
Potential:      +21.215566
External:        +0.000000
XC:             +61.130241
Entropy (-ST):   -2.273702
Local:           -3.091003
--------------------------
Free energy:   -118.885361
Extrapolated:  -117.748510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31436    1.42528
  0   307     -0.29189    1.32907
  0   308     -0.25453    1.15378
  0   309     -0.22547    1.00971

  1   306     -0.27528    1.25310
  1   307     -0.24664    1.11501
  1   308     -0.22166    0.99066
  1   309     -0.17374    0.75606


Fermi level: -0.22353

No gap

Forces in eV/Ang:
  0 Au   -0.01052   -0.01714   -0.07856
  1 Pd    0.00994    0.01008   -0.03405
  2 Au   -0.03444   -0.01111   -0.03884
  3 Pd   -0.10417    0.03861   -0.00885
  4 Pd   -0.00647    0.06377   -0.04316
  5 Pd   -0.03411    0.00060   -0.00114
  6 Pd    0.03311   -0.00825    0.02271
  7 Pd   -0.00567    0.02419    0.04163
  8 Au   -0.07433   -0.01743    0.11964
  9 Pd    0.01769   -0.15071   -0.09489
 10 Au    0.01258    0.01562   -0.08445
 11 Pd    0.00697   -0.01090   -0.03003
 12 Pd   -0.00450    0.02109   -0.10351
 13 Pd   -0.08984   -0.03915   -0.02665
 14 Pd   -0.01078   -0.07187   -0.01293
 15 Pd   -0.00827    0.00694    0.00450
 16 Pd   -0.00684    0.01496    0.09055
 17 Au   -0.05592   -0.05155    0.13026
 18 Pd   -0.11916    0.01377   -0.06929
 19 Pd    0.00015    0.13037   -0.05236
 20 Pd   -0.02759    0.03871   -0.04544
 21 Pd    0.00736   -0.01169   -0.04392
 22 Pd   -0.00748   -0.01257    0.01372
 23 Pd    0.01705    0.00829    0.09495
 24 Pd    0.10562    0.05201    0.01854
 25 Pd    0.01644    0.02011    0.05931
 26 Au    0.05485    0.02919   -0.04499
 27 Au   -0.01533   -0.02838    0.07938
 28 Au   -0.01566    0.00076    0.11259
 29 Pd    0.04182   -0.01890    0.00887
 30 Pd    0.01324   -0.04672    0.02009
 31 Pd   -0.01422    0.00959   -0.04387
 32 Pd   -0.01478    0.01945   -0.05020
 33 Pd    0.01580   -0.00109    0.05845
 34 Pd    0.08313   -0.07095    0.01588
 35 Pd    0.02564   -0.02875    0.00909
 36 Pd   -0.00480   -0.00154    0.02761
 37 Pd    0.04243    0.03615    0.01286
 38 Pd    0.01834   -0.01827   -0.05762
 39 Pd    0.14064   -0.00241   -0.03639
 40 Pd    0.00934    0.06624    0.05989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989486   -0.030912    9.906993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.038364    2.005616   10.000933    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004966    2.003283   11.978532    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014463   -0.015952   11.990014    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021176   -0.029809   14.013183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998531    1.996388   13.997901    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000170    2.009194   16.035025    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993426   -0.020174   16.043386    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.011047   -0.003803   18.129377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988323    1.969918   18.077289    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988357    4.041524    9.906904    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025234    6.016042   10.030395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986262    6.019709   12.006963    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018203    4.026952   11.993139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993767    4.043126   13.996122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994235    6.027633   13.991961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986745    6.011596   16.036365    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981487    4.029566   16.043006    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.941171    4.015057   18.056989    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009010    6.052169   18.051645    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.985438    4.018587   19.791136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995819   -0.006213   10.032741    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.935142    2.005094   10.010574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988596    2.005252   11.990805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.962853   -0.025421   11.993340    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.971569   -0.031327   13.983039    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.979205    2.025208   13.998095    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.983001    2.009707   16.058952    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983417   -0.030844   16.041217    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970817   -0.030191   18.039937    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998632    2.041014   18.039385    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997176    4.017115   10.034050    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.951725    6.016987   10.013824    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000202    6.016407   11.998805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960845    4.034916   11.979088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990534    4.044745   13.986542    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981863    5.995681   13.995025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999075    6.012674   16.022375    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992872    4.037409   16.060197    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046877    4.035425   18.077769    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973953    5.978552   18.035087    ( 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 12:41:07  -118.764851  -2.45
iter:   2 12:42:11  -131.121983  -1.90  -2.20
iter:   3 12:43:17  -118.708827  -2.34  -1.71
iter:   4 12:44:20  -117.837916  -2.97  -2.30
iter:   5 12:45:25  -117.811508  -3.61  -2.85
iter:   6 12:46:30  -117.797991c -4.46  -2.86
iter:   7 12:47:33  -117.786562c -4.68  -3.06
iter:   8 12:48:38  -117.779345c -4.55  -3.22
iter:   9 12:49:43  -117.778490c -5.21  -3.47
iter:  10 12:50:48  -117.778836c -5.62  -3.60
iter:  11 12:51:52  -117.778291c -5.92  -3.63
iter:  12 12:52:56  -117.778389c -5.41  -3.70
iter:  13 12:54:00  -117.778324c -6.06  -3.85
iter:  14 12:55:04  -117.778179c -6.36  -3.96
iter:  15 12:56:08  -117.777912c -6.10  -4.02c
iter:  16 12:57:12  -117.777868c -6.84  -4.37c
iter:  17 12:58:16  -117.777906c -7.19  -4.38c
iter:  18 12:59:20  -117.777879c -7.20  -4.38c
iter:  19 13:00:24  -117.777889c -7.46c -4.59c

Converged after 19 iterations.

Dipole moment: (-5.973483, 10.009517, 0.191028) |e|*Ang

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

Kinetic:       -197.783623
Potential:      +22.760250
External:        +0.000000
XC:             +61.459439
Entropy (-ST):   -2.266818
Local:           -3.080546
--------------------------
Free energy:   -118.911298
Extrapolated:  -117.777889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32123    1.42791
  0   307     -0.29630    1.32093
  0   308     -0.26149    1.15732
  0   309     -0.23395    1.02091

  1   306     -0.27962    1.24426
  1   307     -0.25092    1.10541
  1   308     -0.22799    0.99114
  1   309     -0.17758    0.74483


Fermi level: -0.22976

No gap

Forces in eV/Ang:
  0 Au   -0.00741    0.00829   -0.05728
  1 Pd   -0.00062    0.00228   -0.02879
  2 Au    0.00116    0.00308   -0.04660
  3 Pd   -0.02732    0.03118    0.00954
  4 Pd   -0.02815    0.01789    0.01045
  5 Pd   -0.02425    0.01088    0.01795
  6 Pd   -0.00848   -0.03375    0.00736
  7 Pd   -0.02350    0.01869   -0.02803
  8 Au   -0.08558   -0.00296    0.07577
  9 Pd    0.00470   -0.06518   -0.05331
 10 Au   -0.00145   -0.00598   -0.05067
 11 Pd    0.00499   -0.00245   -0.04532
 12 Pd   -0.01437   -0.00504   -0.04153
 13 Pd   -0.04742   -0.02799   -0.00110
 14 Pd    0.02471   -0.01167    0.02782
 15 Pd   -0.03559   -0.02144    0.03499
 16 Pd   -0.00953    0.02247   -0.00202
 17 Au   -0.01077   -0.00658    0.06881
 18 Pd   -0.04946   -0.00075   -0.05398
 19 Pd    0.00196    0.04260   -0.04628
 20 Pd   -0.01881    0.01872    0.02450
 21 Pd    0.00868    0.00322   -0.00652
 22 Pd    0.00046   -0.00931   -0.01699
 23 Pd   -0.00846   -0.00853    0.04065
 24 Pd    0.03491    0.01395    0.01025
 25 Pd    0.01749    0.03822    0.03891
 26 Au    0.02630   -0.02164    0.03931
 27 Au    0.02383   -0.01420   -0.00343
 28 Au    0.01996    0.02888    0.02652
 29 Pd    0.07365    0.00060    0.03456
 30 Pd    0.00353   -0.06060    0.02866
 31 Pd   -0.00003   -0.00240   -0.01815
 32 Pd   -0.01014    0.00786   -0.03314
 33 Pd    0.01792    0.00777    0.04070
 34 Pd    0.04335   -0.00992    0.00121
 35 Pd   -0.01617   -0.03708    0.03170
 36 Pd    0.04381    0.02477    0.02158
 37 Pd    0.01313   -0.00030    0.00277
 38 Pd    0.01086   -0.01878   -0.07673
 39 Pd    0.04888   -0.00812   -0.05022
 40 Pd    0.00586    0.07178    0.05669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988254   -0.032817    9.887091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.042355    2.006235    9.995516    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005116    2.003178   11.965046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007548   -0.011328   11.988205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.018556   -0.027174   14.014151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994924    1.997938   14.000361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000299    2.002812   16.038586    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988982   -0.018594   16.043698    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.997301   -0.005349   18.155555    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989039    1.950816   18.071258    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988528    4.043738    9.887847    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.029297    6.015350   10.025539    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983817    6.019860   11.995873    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008974    4.022847   11.990338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997909    4.041679   13.998028    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988732    6.024899   13.996216    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985258    6.016190   16.041825    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978350    4.028467   16.060564    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924444    4.015950   18.050091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010756    6.067301   18.045373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.980674    4.023585   19.769538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996891   -0.006963   10.033029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.930975    2.003261   10.010007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987186    2.004085   11.999600    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971109   -0.023216   11.994507    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973450   -0.026692   13.989528    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983899    2.023525   14.003325    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985514    2.007765   16.063682    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.986965   -0.027215   16.050466    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.980709   -0.033891   18.048088    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001399    2.033283   18.046039    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996513    4.017937   10.032633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.946669    6.018803   10.008137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003409    6.017599   12.006054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969613    4.032839   11.976205    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987609    4.040515   13.991230    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.988300    5.997927   13.998073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001642    6.012485   16.023492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995226    4.035340   16.050124    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064213    4.036556   18.073911    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974562    5.988170   18.048209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:01  -118.906395  -2.49
iter:   2 13:03:06  -134.859422  -1.80  -2.17
iter:   3 13:04:10  -119.114747  -2.33  -1.64
iter:   4 13:05:15  -117.845280  -2.87  -2.24
iter:   5 13:06:19  -117.817704  -3.61  -2.89
iter:   6 13:07:25  -117.821610c -4.46  -2.96
iter:   7 13:08:31  -117.807591c -4.86  -3.02
iter:   8 13:09:37  -117.797936c -4.46  -3.17
iter:   9 13:10:43  -117.797147c -5.16  -3.46
iter:  10 13:11:48  -117.796514c -5.68  -3.61
iter:  11 13:12:56  -117.797234c -5.70  -3.72
iter:  12 13:14:01  -117.796142c -5.66  -3.63
iter:  13 13:15:07  -117.796178c -6.01  -3.95
iter:  14 13:16:13  -117.796071c -6.26  -4.02c
iter:  15 13:17:19  -117.796119c -6.67  -4.22c
iter:  16 13:18:25  -117.795970c -6.47  -4.08c
iter:  17 13:19:30  -117.795941c -6.97  -4.37c
iter:  18 13:20:36  -117.795947c -7.30  -4.31c
iter:  19 13:21:43  -117.795938c -7.37  -4.46c
iter:  20 13:22:49  -117.795953c -7.55c -4.56c

Converged after 20 iterations.

Dipole moment: (-5.366589, 9.473503, 0.186666) |e|*Ang

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

Kinetic:       -200.309734
Potential:      +24.852182
External:        +0.000000
XC:             +61.865417
Entropy (-ST):   -2.259467
Local:           -3.074084
--------------------------
Free energy:   -118.925687
Extrapolated:  -117.795953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32727    1.43059
  0   307     -0.30079    1.31694
  0   308     -0.26830    1.16431
  0   309     -0.24128    1.03068

  1   306     -0.28505    1.24449
  1   307     -0.25480    1.09796
  1   308     -0.23294    0.98898
  1   309     -0.18092    0.73534


Fermi level: -0.23514

No gap

Forces in eV/Ang:
  0 Au    0.00071    0.01043   -0.01460
  1 Pd    0.00223   -0.00368   -0.01849
  2 Au   -0.00664    0.00434   -0.00567
  3 Pd    0.00990   -0.01947    0.01461
  4 Pd   -0.00532   -0.00295   -0.01465
  5 Pd   -0.02302    0.01184    0.01959
  6 Pd   -0.00081   -0.01214    0.01666
  7 Pd   -0.00418    0.00305   -0.01861
  8 Au   -0.02767   -0.00502    0.02766
  9 Pd   -0.00614    0.00955    0.00233
 10 Au   -0.00706   -0.00913   -0.01629
 11 Pd    0.00462    0.00683   -0.00601
 12 Pd    0.01255   -0.00205   -0.00844
 13 Pd    0.01193    0.01622    0.00032
 14 Pd    0.01697   -0.00589    0.01542
 15 Pd   -0.00356   -0.00380    0.00617
 16 Pd   -0.01047    0.01713   -0.00814
 17 Au    0.01159   -0.00724    0.01622
 18 Pd    0.00531   -0.00593   -0.01770
 19 Pd   -0.00802   -0.00160   -0.01406
 20 Pd   -0.00514   -0.00823   -0.00271
 21 Pd    0.00191    0.00671    0.02598
 22 Pd   -0.00366   -0.00306   -0.01729
 23 Pd    0.00419    0.00588   -0.00417
 24 Pd   -0.00837    0.00019   -0.00419
 25 Pd   -0.00209   -0.00597    0.00311
 26 Au    0.02266   -0.00830   -0.01683
 27 Au    0.00586   -0.00460   -0.01578
 28 Au    0.00629   -0.01209   -0.01595
 29 Pd    0.04435    0.01338    0.01387
 30 Pd   -0.01123   -0.01934    0.02212
 31 Pd    0.00530   -0.00652    0.02677
 32 Pd   -0.00462    0.00086   -0.00567
 33 Pd   -0.01316   -0.00435    0.02647
 34 Pd   -0.00866    0.00220    0.01732
 35 Pd   -0.01334   -0.00336    0.00322
 36 Pd    0.01184    0.01442   -0.00199
 37 Pd    0.01516    0.00921   -0.01711
 38 Pd    0.00118    0.01371   -0.01137
 39 Pd   -0.01967   -0.00996   -0.02417
 40 Pd    0.00207    0.01708    0.00514

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.392    18.392   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.226    99.226   1.3% ||
Hamiltonian:                                13.255     0.071   0.0% |
 Atomic:                                     3.472     2.387   0.0% |
  XC Correction:                             1.085     1.085   0.0% |
 Calculate atomic Hamiltonians:              6.204     6.204   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 3.444     3.444   0.0% |
LCAO initialization:                        85.948     0.421   0.0% |
 LCAO eigensolver:                           7.020     0.002   0.0% |
  Calculate projections:                     0.090     0.090   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.416     0.416   0.0% |
  Potential matrix:                          6.426     6.426   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              76.594    76.594   1.0% |
 Set positions (LCAO WFS):                   1.914     0.470   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.950     0.950   0.0% |
  ST tci:                                    0.370     0.370   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.545     0.545   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                7417.785   268.721   3.5% ||
 Davidson:                                6359.966  1363.114  17.8% |------|
  Apply H:                                 519.634   509.552   6.6% |--|
   HMM T:                                   10.082    10.082   0.1% |
  Subspace diag:                          1065.551     0.033   0.0% |
   calc_h_matrix:                          736.408   204.245   2.7% ||
    Apply H:                               532.163   521.525   6.8% |--|
     HMM T:                                 10.638    10.638   0.1% |
   diagonalize:                             19.581    19.581   0.3% |
   rotate_psi:                             309.528   309.528   4.0% |-|
  calc. matrices:                         2315.438  1267.530  16.5% |------|
   Apply H:                               1047.908  1027.726  13.4% |----|
    HMM T:                                  20.182    20.182   0.3% |
  diagonalize:                             503.678   503.678   6.6% |--|
  rotate_psi:                              592.551   592.551   7.7% |--|
 Density:                                  476.624     0.007   0.0% |
  Atomic density matrices:                   1.624     1.624   0.0% |
  Mix:                                     175.537   175.537   2.3% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          299.314   299.308   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              287.959     1.628   0.0% |
  Atomic:                                   54.057    28.695   0.4% |
   XC Correction:                           25.363    25.363   0.3% |
  Calculate atomic Hamiltonians:           151.078   151.078   2.0% ||
  Communicate:                               0.068     0.068   0.0% |
  Poisson:                                   1.277     1.277   0.0% |
  XC 3D grid:                               79.850    79.850   1.0% |
 Orthonormalize:                            24.515     0.003   0.0% |
  calc_s_matrix:                             4.274     4.274   0.1% |
  inverse-cholesky:                          0.356     0.356   0.0% |
  projections:                              13.233    13.233   0.2% |
  rotate_psi_s:                              6.650     6.650   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      35.932    35.932   0.5% |
-------------------------------------------------------------------
Total:                                              7671.114 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:23:12 2023
