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

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 10:49:45 2023
Arch:   x86_64
Pid:    2996
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.29 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Au   |  
 |   Au        Au         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 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 Pd     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 Au     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 10:52:18  -154.242204
iter:   2 10:53:17  -148.588304  -1.22  -1.19
iter:   3 10:54:16  -151.946909  -1.53  -1.25
iter:   4 10:55:14  -140.029625  -1.47  -1.23
iter:   5 10:56:13  -130.850789  -0.83  -1.30
iter:   6 10:57:11  -126.191499  -1.23  -1.53
iter:   7 10:58:10  -121.726706  -2.00  -1.74
iter:   8 10:59:08  -119.184261  -1.82  -1.82
iter:   9 11:00:06  -120.008338  -2.32  -2.00
iter:  10 11:01:05  -118.830260  -2.72  -2.02
iter:  11 11:02:04  -118.709782  -3.24  -2.16
iter:  12 11:03:02  -118.356605  -2.54  -2.19
iter:  13 11:04:01  -118.329473  -2.97  -2.35
iter:  14 11:04:59  -118.277590c -3.19  -2.56
iter:  15 11:05:58  -118.228536c -3.97  -2.60
iter:  16 11:06:56  -118.205428c -3.89  -2.76
iter:  17 11:07:54  -118.186596c -4.09  -2.92
iter:  18 11:08:53  -118.186744c -4.68  -3.11
iter:  19 11:09:51  -118.184969c -4.85  -3.17
iter:  20 11:10:50  -118.185177c -4.82  -3.26
iter:  21 11:11:49  -118.187721c -5.26  -3.38
iter:  22 11:12:48  -118.184322c -5.35  -3.32
iter:  23 11:13:45  -118.184914c -5.50  -3.53
iter:  24 11:14:42  -118.184079c -5.76  -3.55
iter:  25 11:15:35  -118.184089c -5.58  -3.65
iter:  26 11:16:30  -118.183601c -6.17  -3.73
iter:  27 11:17:25  -118.182785c -5.95  -3.89
iter:  28 11:18:21  -118.183167c -6.50  -4.00c
iter:  29 11:19:16  -118.182889c -6.40  -4.18c
iter:  30 11:20:12  -118.183067c -6.87  -4.29c
iter:  31 11:21:07  -118.183039c -7.48c -4.51c

Converged after 31 iterations.

Dipole moment: (-3.267817, 0.023333, 0.079150) |e|*Ang

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

Kinetic:       -195.689683
Potential:      +22.743983
External:        +0.000000
XC:             +58.688400
Entropy (-ST):   -2.224206
Local:           -2.813636
--------------------------
Free energy:   -119.295142
Extrapolated:  -118.183039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38463    1.46746
  0   304     -0.35169    1.32936
  0   305     -0.32154    1.18907
  0   306     -0.30292    1.09797

  1   303     -0.31922    1.17787
  1   304     -0.30383    1.10247
  1   305     -0.26895    0.92853
  1   306     -0.24372    0.80480


Fermi level: -0.28327

No gap

Forces in eV/Ang:
  0 Pd   -0.12406   -0.02298   -0.08895
  1 Au   -0.24922    0.18060   -0.53355
  2 Pd   -0.13869    0.12113    0.24262
  3 Au   -0.04112   -0.04836    0.24896
  4 Pd   -0.12408    0.14060    0.28158
  5 Pd   -0.13980    0.01081    0.20223
  6 Pd    0.11904   -0.02861   -0.10154
  7 Pd    0.00854   -0.01199    0.21397
  8 Pd    0.07144   -0.07585   -0.22647
  9 Pd    0.00347   -0.14001   -0.06857
 10 Pd    0.00037    0.03328    0.02665
 11 Pd   -0.01973   -0.12150   -0.10418
 12 Au   -0.18262   -0.18186   -0.11173
 13 Pd   -0.15807    0.04294    0.01818
 14 Pd    0.01900   -0.14699    0.15633
 15 Pd   -0.00128   -0.00504    0.33364
 16 Pd   -0.02477    0.03162    0.05592
 17 Pd   -0.13646    0.01887    0.10793
 18 Pd   -0.06025    0.07229   -0.00057
 19 Pd    0.00723    0.13585   -0.07184
 20 Au   -0.00722    0.00505   -0.57596
 21 Au    0.18325   -0.25009   -0.53104
 22 Au    0.25654   -0.00928   -0.37280
 23 Pd    0.12806   -0.00409    0.30587
 24 Pd    0.03404   -0.04185    0.18668
 25 Pd    0.12178    0.00393    0.19958
 26 Pd    0.14824   -0.13802    0.05164
 27 Pd   -0.12719   -0.16821    0.00673
 28 Pd    0.00100   -0.16686   -0.06934
 29 Pd   -0.06579   -0.08659   -0.19140
 30 Au    0.00030   -0.01965    0.28838
 31 Au   -0.00728    0.25839   -0.37503
 32 Pd    0.04183    0.00124    0.01414
 33 Pd    0.12634   -0.00793    0.10079
 34 Pd    0.16559    0.05058    0.07054
 35 Au   -0.01339   -0.00293    0.03223
 36 Pd   -0.00355    0.13757    0.15808
 37 Pd    0.02635    0.16277    0.16427
 38 Pd    0.13140    0.16883    0.16671
 39 Pd    0.05122    0.08553    0.02525
 40 Pd   -0.00967    0.01739   -0.26059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975803   -0.002298    9.991105    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.968735    2.023507    9.946645    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974340    2.017561   12.029709    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.989544   -0.004836   12.030343    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975802    0.014060   14.039053    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979676    2.006528   14.031118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000113    2.002587   16.006188    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994510   -0.001199   16.037739    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995353   -0.007585   17.999143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994003    1.991446   18.014932    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988246    4.014223   10.002665    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991683    6.004192    9.989582    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.969947    5.998156   11.994274    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977849    4.015189   12.007265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990109    3.996196   14.026527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993528    6.015838   14.044258    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985733    6.019505   16.021935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980010    4.012782   16.027136    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982184    4.018123   18.021732    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994380    6.029927   18.014606    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992935    4.011399   19.969641    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.017429   -0.025009    9.946896    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.008416    2.004519    9.962720    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011909    2.005038   12.036035    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986165   -0.004185   12.024115    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011282    0.000393   14.030853    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997586    1.991645   14.016059    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986385    1.988627   16.017015    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982862   -0.016686   16.009408    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992525   -0.008659   18.002649    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982791    2.003482   18.050627    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998375    4.036734    9.962497    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986945    6.016466   10.001414    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011738    6.015549   12.015526    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999321    4.015953   12.012502    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.997765    4.010601   14.014118    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982407    6.030100   14.026703    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001739    6.032620   16.032769    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995901    4.027778   16.033013    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004225    4.019448   18.024314    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981795    6.018082   17.995730    ( 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 11:22:30  -139.173968  -1.44
iter:   2 11:23:26  -224.780325  -0.64  -1.56
iter:   3 11:24:23  -128.463723  -1.40  -1.20
iter:   4 11:25:20  -119.204427  -1.89  -1.82
iter:   5 11:26:16  -118.562905  -2.61  -2.30
iter:   6 11:27:12  -118.477275  -3.29  -2.47
iter:   7 11:28:10  -118.492106c -3.41  -2.59
iter:   8 11:29:08  -118.417974c -3.80  -2.58
iter:   9 11:30:04  -118.386508c -3.90  -2.73
iter:  10 11:31:00  -118.377070c -4.18  -2.92
iter:  11 11:31:55  -118.373100c -4.70  -3.05
iter:  12 11:32:50  -118.368198c -4.56  -3.14
iter:  13 11:33:46  -118.372890c -5.10  -3.33
iter:  14 11:34:42  -118.368402c -5.04  -3.29
iter:  15 11:35:38  -118.367474c -5.32  -3.33
iter:  16 11:36:33  -118.366635c -5.41  -3.60
iter:  17 11:37:30  -118.366658c -5.76  -3.75
iter:  18 11:38:30  -118.366770c -6.00  -3.91
iter:  19 11:39:26  -118.366699c -6.31  -4.00c
iter:  20 11:40:21  -118.367361c -6.32  -4.08c
iter:  21 11:41:15  -118.366659c -6.56  -3.98
iter:  22 11:42:11  -118.366823c -6.91  -4.17c
iter:  23 11:43:11  -118.366751c -7.24  -4.25c
iter:  24 11:44:08  -118.366665c -6.94  -4.31c
iter:  25 11:45:05  -118.366643c -6.98  -4.38c
iter:  26 11:46:02  -118.366642c -7.41c -4.50c

Converged after 26 iterations.

Dipole moment: (-2.086070, 2.547758, 0.089549) |e|*Ang

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

Kinetic:       -202.542381
Potential:      +28.667360
External:        +0.000000
XC:             +59.457631
Entropy (-ST):   -2.220134
Local:           -2.839185
--------------------------
Free energy:   -119.476708
Extrapolated:  -118.366642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39393    1.48650
  0   304     -0.36357    1.36243
  0   305     -0.32202    1.17024
  0   306     -0.30573    1.09022

  1   303     -0.32030    1.16188
  1   304     -0.30848    1.10384
  1   305     -0.25628    0.84448
  1   306     -0.24875    0.80796


Fermi level: -0.28764

No gap

Forces in eV/Ang:
  0 Pd   -0.00201   -0.01222    0.03569
  1 Au   -0.01231   -0.02157   -0.14321
  2 Pd    0.01551   -0.02376    0.01865
  3 Au    0.02407    0.03785   -0.07104
  4 Pd    0.02300   -0.06037    0.07556
  5 Pd    0.00881   -0.00709    0.07101
  6 Pd   -0.05933    0.00669    0.11527
  7 Pd   -0.01317   -0.02071    0.04114
  8 Pd   -0.01817   -0.00898   -0.10681
  9 Pd   -0.00702   -0.09885   -0.04263
 10 Pd   -0.02198    0.00932   -0.05270
 11 Pd   -0.02282    0.01289    0.00200
 12 Au    0.04208    0.06130    0.10193
 13 Pd    0.03559   -0.03034   -0.01616
 14 Pd   -0.01830    0.03910    0.11495
 15 Pd   -0.05343    0.01274    0.12786
 16 Pd    0.02610   -0.00523   -0.00129
 17 Pd    0.00472    0.02277    0.10914
 18 Pd   -0.09325    0.01093   -0.01264
 19 Pd   -0.00571    0.09973   -0.03245
 20 Au   -0.01008   -0.00036   -0.34746
 21 Au   -0.00046    0.00139   -0.16969
 22 Au    0.01321    0.01284   -0.14642
 23 Pd   -0.00326   -0.03260   -0.15578
 24 Pd   -0.01880    0.03195   -0.01727
 25 Pd   -0.02162   -0.00045    0.08985
 26 Pd   -0.01120    0.03266    0.15400
 27 Pd    0.05095    0.02304    0.03548
 28 Pd    0.01375    0.06225    0.08100
 29 Pd    0.02171   -0.01500   -0.03870
 30 Au    0.00637   -0.04951    0.09236
 31 Au    0.03212    0.00532   -0.11802
 32 Pd    0.02757   -0.00639   -0.03588
 33 Pd    0.00233    0.02251    0.03487
 34 Pd   -0.06751   -0.06298    0.00334
 35 Au    0.03274    0.00143    0.12600
 36 Pd    0.02758   -0.03015    0.08022
 37 Pd   -0.02491   -0.03429    0.03241
 38 Pd   -0.00935   -0.04891    0.06078
 39 Pd    0.09081    0.01785   -0.06583
 40 Pd    0.00502    0.04475   -0.07897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973100   -0.004233    9.993660    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.962301    2.024480    9.918732    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973466    2.017089   12.036779    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991641   -0.001215   12.026685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976124    0.009543   14.053782    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977969    2.005884   14.043723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995294    2.002828   16.018124    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993086   -0.003942   16.046962    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994571   -0.010176   17.981725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993223    1.976707   18.008413    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985593    4.016011    9.996817    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988530    6.003342    9.987756    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971417    6.001967   12.004393    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979021    4.012369   12.005670    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988271    3.998012   14.043539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.987037    6.017280   14.066349    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988400    6.019499   16.022888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977874    4.015912   16.042484    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969705    4.020880   18.020192    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993832    6.044690   18.009253    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991572    4.011456   19.916169    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.021009   -0.029801    9.915828    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.015103    2.005889    9.937607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014056    2.001012   12.023251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984566   -0.001149   12.025728    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011081    0.000416   14.045686    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999171    1.992860   14.035719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990028    1.988078   16.021442    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984545   -0.012463   16.017835    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993847   -0.012192   17.994169    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.983568    1.997101   18.067525    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002118    4.042503    9.940776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991112    6.015718    9.997353    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014526    6.018117   12.021745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994436    4.009334   12.014304    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.001461    4.010716   14.030005    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985674    6.029179   14.039546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999247    6.031699   16.039949    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997376    4.025208   16.043674    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016230    4.023305   18.016848    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982211    6.023842   17.981004    ( 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 11:47:25  -129.738575  -1.85
iter:   2 11:48:21  -183.237688  -0.95  -1.70
iter:   3 11:49:18  -124.842642  -1.65  -1.33
iter:   4 11:50:15  -118.958572  -2.16  -1.93
iter:   5 11:51:13  -118.534986  -2.88  -2.44
iter:   6 11:52:10  -118.480856  -3.54  -2.63
iter:   7 11:53:07  -118.472284c -3.69  -2.77
iter:   8 11:54:04  -118.451938c -4.01  -2.80
iter:   9 11:55:02  -118.434167c -4.25  -2.90
iter:  10 11:56:00  -118.428802c -4.66  -3.06
iter:  11 11:56:58  -118.426467c -5.08  -3.20
iter:  12 11:57:55  -118.423029c -4.80  -3.31
iter:  13 11:58:53  -118.423168c -5.49  -3.44
iter:  14 11:59:49  -118.422075c -5.61  -3.63
iter:  15 12:00:46  -118.422084c -5.73  -3.50
iter:  16 12:01:42  -118.421489c -5.75  -3.81
iter:  17 12:02:38  -118.421611c -6.17  -3.91
iter:  18 12:03:36  -118.421767c -6.26  -4.07c
iter:  19 12:04:34  -118.421634c -6.58  -4.19c
iter:  20 12:05:31  -118.421829c -6.87  -4.32c
iter:  21 12:06:30  -118.421535c -6.79  -4.29c
iter:  22 12:07:27  -118.421538c -7.23  -4.49c
iter:  23 12:08:25  -118.421591c -7.57c -4.63c

Converged after 23 iterations.

Dipole moment: (-1.657551, 2.966949, 0.092593) |e|*Ang

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

Kinetic:       -204.206078
Potential:      +30.021193
External:        +0.000000
XC:             +59.702216
Entropy (-ST):   -2.213513
Local:           -2.832166
--------------------------
Free energy:   -119.528347
Extrapolated:  -118.421591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39567    1.48264
  0   304     -0.37236    1.38836
  0   305     -0.32491    1.17094
  0   306     -0.31051    1.10031

  1   303     -0.32154    1.15454
  1   304     -0.31010    1.09829
  1   305     -0.24885    0.79526
  1   306     -0.24604    0.78186


Fermi level: -0.29038

No gap

Forces in eV/Ang:
  0 Pd    0.00910    0.00196    0.04744
  1 Au    0.01514   -0.02044   -0.04024
  2 Pd    0.01379   -0.01047   -0.00558
  3 Au    0.06168    0.04217   -0.04495
  4 Pd    0.02701   -0.00113    0.00053
  5 Pd    0.02702    0.00182    0.01658
  6 Pd   -0.02909    0.02166    0.07988
  7 Pd    0.01120    0.02667   -0.03931
  8 Pd   -0.03465   -0.00381    0.00428
  9 Pd    0.00493   -0.07365   -0.04096
 10 Pd   -0.01259    0.01289    0.01491
 11 Pd   -0.00163    0.01642    0.03998
 12 Au    0.02418   -0.00120    0.07647
 13 Pd    0.05982   -0.03696   -0.00132
 14 Pd   -0.00038    0.00910    0.02833
 15 Pd    0.01554   -0.00073   -0.01104
 16 Pd   -0.01008   -0.02606    0.01994
 17 Pd    0.01763   -0.02459    0.08489
 18 Pd   -0.09961    0.00629   -0.02408
 19 Pd   -0.01090    0.07268   -0.00999
 20 Au   -0.00021   -0.00264   -0.16382
 21 Au   -0.01402    0.01318   -0.05389
 22 Au   -0.01138    0.00397   -0.05482
 23 Pd   -0.01586   -0.00696   -0.11671
 24 Pd   -0.04133    0.04570   -0.01954
 25 Pd   -0.03077    0.00668    0.00344
 26 Pd   -0.02517    0.01520    0.03814
 27 Pd    0.03028    0.03027    0.05847
 28 Pd   -0.01147    0.04883    0.03306
 29 Pd    0.03517    0.00961    0.02665
 30 Au   -0.01035   -0.03547    0.08310
 31 Au    0.00912   -0.01519   -0.02866
 32 Pd    0.01857   -0.00545    0.01713
 33 Pd   -0.02140    0.01130    0.01051
 34 Pd   -0.04383   -0.04292   -0.00502
 35 Au   -0.02395   -0.01591    0.00931
 36 Pd   -0.00790   -0.02216    0.02772
 37 Pd   -0.00059   -0.02940   -0.01556
 38 Pd   -0.01529   -0.05135    0.03499
 39 Pd    0.08938   -0.00919   -0.05849
 40 Pd    0.01265    0.03957    0.00010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972123   -0.004767   10.000817    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.959553    2.023919    9.897188    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973553    2.016925   12.041159    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.001630    0.005942   12.021817    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978879    0.010038   14.061804    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979950    2.006149   14.052663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990888    2.006006   16.032951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994620   -0.000554   16.046091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989731   -0.012549   17.974492    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993852    1.958802   17.999048    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982829    4.019045    9.997974    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987123    6.004097    9.992288    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973230    6.000336   12.018026    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986850    4.006202   12.005265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987961    3.997972   14.054970    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.987736    6.017492   14.075250    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987169    6.015719   16.027142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978262    4.013062   16.061936    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949321    4.023650   18.015864    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992017    6.062389   18.005173    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991062    4.011113   19.866991    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.022244   -0.032425    9.891239    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.018629    2.006783    9.916684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013840    1.998716   12.005036    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977907    0.006506   12.025574    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007719    0.001557   14.053083    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997571    1.993762   14.048035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994189    1.990515   16.032213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983171   -0.005686   16.024562    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998998   -0.012802   17.993508    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982113    1.989332   18.089588    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004528    4.045186    9.924992    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.995841    6.014647    9.999192    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013569    6.020546   12.026547    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988267    4.001256   12.014958    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.998428    4.008136   14.036350    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985253    6.027228   14.049749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998824    6.028922   16.041671    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997112    4.018508   16.054567    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034706    4.024059   18.005672    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984238    6.032072   17.973373    ( 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 12:09:53  -123.373030  -2.16
iter:   2 12:10:51  -154.467736  -1.29  -1.88
iter:   3 12:11:49  -121.727682  -1.95  -1.47
iter:   4 12:12:48  -118.642617  -2.45  -2.05
iter:   5 12:13:47  -118.492445  -3.22  -2.63
iter:   6 12:14:47  -118.475411c -3.86  -2.85
iter:   7 12:15:47  -118.458955c -4.16  -2.94
iter:   8 12:16:46  -118.463820c -4.27  -3.13
iter:   9 12:17:45  -118.450868c -4.80  -3.08
iter:  10 12:18:43  -118.450802c -5.41  -3.42
iter:  11 12:19:43  -118.448988c -5.20  -3.47
iter:  12 12:20:42  -118.449760c -5.54  -3.55
iter:  13 12:21:41  -118.448669c -5.65  -3.73
iter:  14 12:22:40  -118.449029c -5.86  -3.72
iter:  15 12:23:38  -118.448444c -6.33  -3.98
iter:  16 12:24:38  -118.448733c -6.03  -3.84
iter:  17 12:25:36  -118.448826c -6.31  -4.15c
iter:  18 12:26:35  -118.448380c -6.73  -4.16c
iter:  19 12:27:23  -118.448631c -6.85  -4.32c
iter:  20 12:28:17  -118.448440c -7.11  -4.42c
iter:  21 12:29:17  -118.448537c -7.65c -4.61c

Converged after 21 iterations.

Dipole moment: (-1.515708, 2.021244, 0.092409) |e|*Ang

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

Kinetic:       -204.983904
Potential:      +30.616265
External:        +0.000000
XC:             +59.852541
Entropy (-ST):   -2.205668
Local:           -2.830606
--------------------------
Free energy:   -119.551371
Extrapolated:  -118.448537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39876    1.47640
  0   304     -0.38043    1.40250
  0   305     -0.33120    1.17855
  0   306     -0.31723    1.11020

  1   303     -0.32532    1.14997
  1   304     -0.31366    1.09253
  1   305     -0.25128    0.78433
  1   306     -0.24498    0.75451


Fermi level: -0.29510

No gap

Forces in eV/Ang:
  0 Pd    0.01427   -0.00564    0.05208
  1 Au    0.00675   -0.00506    0.00926
  2 Pd    0.01418   -0.00180   -0.02335
  3 Au    0.00630    0.01594   -0.01804
  4 Pd    0.00803    0.01232   -0.03853
  5 Pd    0.01488    0.01260   -0.01299
  6 Pd   -0.01801    0.00085    0.01408
  7 Pd    0.00571    0.00266   -0.05204
  8 Pd   -0.01769   -0.00076    0.05570
  9 Pd    0.00208   -0.03421    0.00729
 10 Pd    0.00749    0.00799    0.04148
 11 Pd   -0.00345    0.01030    0.04654
 12 Au    0.00984    0.00817    0.04009
 13 Pd    0.01977   -0.02571   -0.01418
 14 Pd    0.01358   -0.01443   -0.01405
 15 Pd    0.01062   -0.01270   -0.04595
 16 Pd    0.00090    0.00201   -0.01408
 17 Pd    0.01311   -0.00624    0.02621
 18 Pd   -0.04681    0.00221    0.01263
 19 Pd    0.00139    0.03655   -0.01238
 20 Au    0.00804   -0.00756   -0.04036
 21 Au   -0.00440    0.00167    0.00090
 22 Au   -0.00930   -0.00052   -0.00395
 23 Pd   -0.00375    0.01512   -0.05659
 24 Pd   -0.01253    0.00569   -0.01151
 25 Pd    0.00151    0.02436   -0.02965
 26 Pd   -0.02764    0.00681   -0.03401
 27 Pd    0.02382    0.01314    0.01760
 28 Pd   -0.01054    0.02076   -0.02227
 29 Pd    0.01636   -0.00508    0.05246
 30 Au   -0.00510   -0.02929    0.07295
 31 Au   -0.00074   -0.00657    0.01145
 32 Pd    0.00910    0.00374    0.04601
 33 Pd    0.00221   -0.00362   -0.02250
 34 Pd   -0.01745   -0.00695   -0.00268
 35 Au   -0.01058   -0.02969   -0.01941
 36 Pd   -0.01721   -0.00680   -0.01894
 37 Pd    0.00249   -0.00432   -0.02065
 38 Pd   -0.02618   -0.02665   -0.04245
 39 Pd    0.03595    0.00269    0.00162
 40 Pd   -0.00561    0.03011    0.05039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973265   -0.005806   10.008833    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.958811    2.023639    9.890798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975009    2.016882   12.040123    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004379    0.009518   12.018821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980179    0.011607   14.060257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981770    2.007775   14.054195    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987602    2.006662   16.038324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995528    0.000146   16.040544    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986658   -0.013474   17.978263    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994173    1.949524   17.997530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983043    4.020856   10.003035    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986103    6.005219    9.998692    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.974562    6.001025   12.026321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990590    4.001619   12.003275    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989520    3.995965   14.057114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988651    6.016023   14.073674    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987238    6.015344   16.026333    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979531    4.012051   16.070462    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938342    4.024841   18.016542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991826    6.071921   18.002213    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991861    4.010099   19.846812    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.022615   -0.033651    9.882944    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.019227    2.006983    9.909309    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013783    1.999862   11.993963    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.975006    0.008827   12.024615    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.007533    0.004893   14.052388    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994198    1.994612   14.047801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998052    1.992238   16.036858    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981720   -0.001764   16.023551    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002018   -0.014059   17.998939    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981261    1.983548   18.105094    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.005192    4.045900    9.920829    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998334    6.014864   10.005089    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014190    6.020741   12.025320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984820    3.998400   12.015045    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.996811    4.003866   14.036505    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983253    6.026211   14.050680    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998901    6.028122   16.040331    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994126    4.013996   16.052446    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043883    4.025063   18.003211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983911    6.037986   17.976555    ( 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 12:30:49  -118.497307  -3.06
iter:   2 12:31:51  -118.930924  -3.37  -2.87
iter:   3 12:32:52  -118.466505  -3.72  -2.40
iter:   4 12:33:50  -118.461258  -4.60  -3.22
iter:   5 12:34:49  -118.459230c -5.08  -3.41
iter:   6 12:35:46  -118.457763c -5.01  -3.53
iter:   7 12:36:45  -118.457667c -5.52  -3.70
iter:   8 12:37:43  -118.457609c -5.84  -3.81
iter:   9 12:38:41  -118.458735c -5.89  -3.95
iter:  10 12:39:40  -118.457254c -6.14  -3.89
iter:  11 12:40:38  -118.457593c -6.26  -3.91
iter:  12 12:41:35  -118.457652c -6.72  -4.22c
iter:  13 12:42:35  -118.457564c -6.83  -4.32c
iter:  14 12:43:33  -118.457541c -6.95  -4.44c
iter:  15 12:44:30  -118.457467c -7.14  -4.60c
iter:  16 12:45:28  -118.457785c -7.28  -4.63c
iter:  17 12:46:28  -118.457513c -7.52c -4.39c

Converged after 17 iterations.

Dipole moment: (-1.504898, 1.515958, 0.090454) |e|*Ang

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

Kinetic:       -205.855760
Potential:      +31.380973
External:        +0.000000
XC:             +59.938770
Entropy (-ST):   -2.201953
Local:           -2.820520
--------------------------
Free energy:   -119.558490
Extrapolated:  -118.457513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40016    1.47225
  0   304     -0.38229    1.39997
  0   305     -0.33581    1.18891
  0   306     -0.32047    1.11400

  1   303     -0.32809    1.15141
  1   304     -0.31591    1.09146
  1   305     -0.25309    0.78121
  1   306     -0.24633    0.74925


Fermi level: -0.29757

No gap

Forces in eV/Ang:
  0 Pd    0.00332   -0.00167    0.02354
  1 Au    0.00467   -0.00158    0.00592
  2 Pd   -0.00339    0.00574   -0.01330
  3 Au    0.01359    0.00990    0.00741
  4 Pd   -0.00777    0.02140   -0.02390
  5 Pd    0.00444    0.00522   -0.01134
  6 Pd   -0.01408   -0.00937   -0.00180
  7 Pd    0.00316    0.00583   -0.02236
  8 Pd   -0.01039    0.00264    0.03514
  9 Pd    0.00209   -0.02085    0.00521
 10 Pd    0.00494    0.00491    0.03348
 11 Pd   -0.00024    0.00201    0.02648
 12 Au   -0.00135   -0.01014    0.02280
 13 Pd    0.00390   -0.00677   -0.00480
 14 Pd    0.00801   -0.01853   -0.01680
 15 Pd    0.02069   -0.01463   -0.03417
 16 Pd   -0.01510    0.00829   -0.01231
 17 Pd    0.00155   -0.00379    0.00572
 18 Pd   -0.03177   -0.00053    0.00230
 19 Pd    0.00177    0.01045   -0.01140
 20 Au    0.00837   -0.00441    0.00518
 21 Au   -0.00069   -0.00055    0.00912
 22 Au    0.00099   -0.00277    0.00684
 23 Pd   -0.00090    0.00478   -0.02260
 24 Pd   -0.00468    0.00485   -0.00414
 25 Pd    0.00097    0.01570   -0.03495
 26 Pd   -0.00145   -0.00373   -0.04774
 27 Pd    0.00890   -0.01027    0.01848
 28 Pd    0.00057    0.00257   -0.01001
 29 Pd    0.00712   -0.00085    0.02866
 30 Au   -0.00259   -0.01503    0.04642
 31 Au   -0.00178    0.00167    0.00646
 32 Pd    0.00653    0.00312    0.03287
 33 Pd   -0.00258   -0.00530   -0.00860
 34 Pd    0.00623    0.00283   -0.00051
 35 Au   -0.01533   -0.00658   -0.02610
 36 Pd   -0.01452   -0.00058   -0.02058
 37 Pd    0.00978    0.01077   -0.01501
 38 Pd   -0.00162   -0.00047   -0.01436
 39 Pd    0.02369    0.00115    0.01360
 40 Pd   -0.00557    0.01165    0.02299

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.599    15.599   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.954    85.954   1.2% |
Hamiltonian:                                12.344     0.056   0.0% |
 Atomic:                                     2.491     1.543   0.0% |
  XC Correction:                             0.948     0.948   0.0% |
 Calculate atomic Hamiltonians:              6.281     6.281   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 3.448     3.448   0.0% |
LCAO initialization:                        80.902     0.481   0.0% |
 LCAO eigensolver:                           7.635     0.002   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.402     0.402   0.0% |
  Potential matrix:                          7.068     7.068   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              70.700    70.700   1.0% |
 Set positions (LCAO WFS):                   2.085     0.501   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.070     1.070   0.0% |
  ST tci:                                    0.394     0.394   0.0% |
  mktci:                                     0.118     0.118   0.0% |
PWDescriptor:                                0.611     0.611   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6790.018   183.872   2.6% ||
 Davidson:                                5885.415  1268.821  18.1% |------|
  Apply H:                                 455.465   446.976   6.4% |--|
   HMM T:                                    8.489     8.489   0.1% |
  Subspace diag:                           962.214     0.034   0.0% |
   calc_h_matrix:                          652.531   189.869   2.7% ||
    Apply H:                               462.663   453.472   6.5% |--|
     HMM T:                                  9.191     9.191   0.1% |
   diagonalize:                             16.598    16.598   0.2% |
   rotate_psi:                             293.050   293.050   4.2% |-|
  calc. matrices:                         2108.807  1188.238  16.9% |------|
   Apply H:                                920.569   903.017  12.9% |----|
    HMM T:                                  17.552    17.552   0.3% |
  diagonalize:                             509.066   509.066   7.3% |--|
  rotate_psi:                              581.042   581.042   8.3% |--|
 Density:                                  419.731     0.006   0.0% |
  Atomic density matrices:                   1.430     1.430   0.0% |
  Mix:                                     162.522   162.522   2.3% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          255.649   255.643   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              277.289     1.355   0.0% |
  Atomic:                                   58.443    35.461   0.5% |
   XC Correction:                           22.982    22.982   0.3% |
  Calculate atomic Hamiltonians:           140.997   140.997   2.0% ||
  Communicate:                               0.047     0.047   0.0% |
  Poisson:                                   1.174     1.174   0.0% |
  XC 3D grid:                               75.274    75.274   1.1% |
 Orthonormalize:                            23.711     0.003   0.0% |
  calc_s_matrix:                             4.180     4.180   0.1% |
  inverse-cholesky:                          0.364     0.364   0.0% |
  projections:                              12.677    12.677   0.2% |
  rotate_psi_s:                              6.487     6.487   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      34.973    34.973   0.5% |
-------------------------------------------------------------------
Total:                                              7020.434 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:46:45 2023
