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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 09:22:58 2023
Arch:   x86_64
Pid:    83019
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.77 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 09:24:27  -150.406601
iter:   2 09:24:57  -140.357053  -1.25  -1.20
iter:   3 09:25:26  -136.593066  -1.57  -1.27
iter:   4 09:25:55  -178.957132  -0.83  -1.30
iter:   5 09:26:25  -135.398545  -0.74  -1.22
iter:   6 09:26:54  -121.935614  -1.66  -1.65
iter:   7 09:27:24  -119.251108  -1.73  -1.79
iter:   8 09:27:53  -119.474466  -2.13  -1.79
iter:   9 09:28:23  -116.293837  -2.06  -1.89
iter:  10 09:28:52  -116.016199  -2.50  -2.07
iter:  11 09:29:22  -116.077356c -2.80  -2.13
iter:  12 09:29:51  -115.696426  -3.18  -2.11
iter:  13 09:30:27  -115.647565  -3.05  -2.23
iter:  14 09:31:01  -115.601245c -3.14  -2.33
iter:  15 09:31:31  -115.483379c -3.28  -2.46
iter:  16 09:32:00  -115.484007c -4.08  -2.64
iter:  17 09:32:29  -115.463943c -3.80  -2.72
iter:  18 09:32:59  -115.463243c -4.14  -2.83
iter:  19 09:33:28  -115.448178c -4.12  -2.88
iter:  20 09:33:57  -115.445317c -4.69  -3.11
iter:  21 09:34:27  -115.444299c -4.91  -3.25
iter:  22 09:34:56  -115.443640c -5.46  -3.42
iter:  23 09:35:25  -115.443218c -5.48  -3.58
iter:  24 09:35:55  -115.443893c -5.99  -3.76
iter:  25 09:36:24  -115.443271c -6.19  -3.68
iter:  26 09:36:53  -115.443305c -6.07  -3.79
iter:  27 09:37:23  -115.443383c -6.71  -3.98
iter:  28 09:37:52  -115.443325c -6.76  -4.11c
iter:  29 09:38:22  -115.443269c -6.62  -4.19c
iter:  30 09:38:51  -115.443188c -6.78  -4.39c
iter:  31 09:39:20  -115.443240c -7.51c -4.28c

Converged after 31 iterations.

Dipole moment: (-4.465740, 0.152479, 0.051818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -190.977736
Potential:      +20.367052
External:        +0.000000
XC:             +59.177447
Entropy (-ST):   -2.244914
Local:           -2.887546
--------------------------
Free energy:   -116.565697
Extrapolated:  -115.443240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50808    1.38254
  0   299     -0.48849    1.29595
  0   300     -0.47161    1.21718
  0   301     -0.41900    0.95765

  1   298     -0.44552    1.08999
  1   299     -0.42655    0.99537
  1   300     -0.40271    0.87681
  1   301     -0.38744    0.80248


Fermi level: -0.42747

No gap

Forces in eV/Ang:
  0 Au    0.12368    0.11774   -0.39719
  1 Pd    0.08429    0.08666    0.19113
  2 Pd    0.16816    0.15335    0.23580
  3 Pd    0.16453    0.26348    0.08249
  4 Pd   -0.13943    0.13457    0.05588
  5 Pd   -0.00997   -0.12917   -0.13197
  6 Pd   -0.10536   -0.27885   -0.05479
  7 Pd   -0.11406    0.24447    0.20034
  8 Pd    0.00503   -0.01105   -0.25101
  9 Pd    0.07523   -0.21107   -0.03505
 10 Pd    0.08786   -0.09311    0.09442
 11 Au    0.12097   -0.12671   -0.33793
 12 Pd   -0.10022   -0.14244    0.20102
 13 Pd    0.00518   -0.27783   -0.06847
 14 Pd   -0.27229   -0.13802   -0.10892
 15 Au   -0.17623    0.17166   -0.35728
 16 Pd   -0.23550    0.29129    0.07408
 17 Au    0.04736   -0.34369    0.12136
 18 Au   -0.18362    0.01174    0.48143
 19 Pd   -0.04980    0.21115    0.12036
 20 Pd   -0.09022    0.09957    0.09550
 21 Au   -0.12839    0.13058   -0.31226
 22 Pd   -0.16900    0.00323    0.08212
 23 Pd   -0.15676    0.00360    0.36072
 24 Pd    0.13850    0.27289   -0.05774
 25 Pd    0.00918    0.00043    0.01897
 26 Pd    0.11512   -0.12266    0.06612
 27 Pd    0.10245    0.11726    0.05795
 28 Pd    0.00479    0.12739   -0.10918
 29 Pd   -0.08888   -0.08561   -0.18925
 30 Pd   -0.07749   -0.08676    0.10006
 31 Au   -0.12191   -0.12988   -0.33071
 32 Pd    0.11322   -0.00398    0.06234
 33 Pd   -0.01699   -0.00348    0.22011
 34 Pd    0.27163   -0.26786   -0.27211
 35 Pd    0.13878    0.00227   -0.08849
 36 Au    0.33626    0.17979    0.30046
 37 Pd   -0.04295   -0.11954   -0.05309
 38 Pd    0.13848   -0.12726    0.02422
 39 Pd    0.03962    0.07579   -0.03545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.000577    0.011774    9.960281    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002086    2.014113   10.019113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005026    2.020782   12.029027    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010109    0.026348   12.013696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974266    0.013457   14.016483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992659    1.992531   13.997697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977673    1.977562   16.010863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982251    0.024447   16.036376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988712   -0.001105   17.996689    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001179    1.984340   18.018285    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996996    4.001584   10.009442    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005753    6.003671    9.966207    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978187    6.002098   12.025549    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994175    3.983112   11.998600    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960980    3.997092   14.000003    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976033    6.033508   13.975167    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964659    6.045471   16.023750    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998393    3.976526   16.028478    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.969847    4.012069   18.069933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988676    6.037457   18.033826    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990082    0.009957   10.009550    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.969923    2.018505    9.968774    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982204    2.005770   12.013660    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967086    0.000360   12.041519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012954    0.027289   14.005121    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983680    2.005491   14.012792    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010616    1.993181   16.022954    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993007    0.011726   16.022137    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999583    0.012739   18.010871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973873    1.996886   18.002864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.991355    4.002219   10.010006    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.970571    6.003354    9.966929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010426    6.015944   12.011681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981063    4.010547   12.027458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.026267    3.984109   13.983683    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996640    6.016569   14.002045    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.032730    6.034321   16.046388    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978466    3.998941   16.011033    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012952    3.998169   18.024212    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986724    6.023921   18.018245    ( 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 09:40:04  -119.999952  -1.56
iter:   2 09:40:36  -137.794520  -1.52  -1.88
iter:   3 09:41:10  -116.684777  -2.00  -1.58
iter:   4 09:41:45  -116.448907  -2.46  -2.19
iter:   5 09:42:17  -115.874542  -3.14  -2.18
iter:   6 09:42:52  -115.755033  -3.15  -2.44
iter:   7 09:43:27  -115.632173c -3.82  -2.51
iter:   8 09:44:03  -115.609203c -3.45  -2.78
iter:   9 09:44:38  -115.605063c -4.17  -2.97
iter:  10 09:45:14  -115.602165c -4.78  -3.07
iter:  11 09:45:50  -115.599702c -4.51  -3.14
iter:  12 09:46:26  -115.599926c -4.96  -3.29
iter:  13 09:47:02  -115.599701c -5.37  -3.42
iter:  14 09:47:38  -115.599132c -5.32  -3.55
iter:  15 09:48:14  -115.599590c -5.56  -3.72
iter:  16 09:48:49  -115.599053c -5.81  -3.80
iter:  17 09:49:25  -115.598963c -6.22  -3.89
iter:  18 09:50:01  -115.598883c -6.36  -4.01c
iter:  19 09:50:36  -115.598832c -6.60  -4.05c
iter:  20 09:51:11  -115.598850c -6.88  -4.16c
iter:  21 09:51:46  -115.598826c -7.06  -4.19c
iter:  22 09:52:21  -115.598917c -7.01  -4.21c
iter:  23 09:53:39  -115.598900c -7.16  -4.30c
iter:  24 09:54:13  -115.598899c -7.20  -4.40c
iter:  25 09:54:48  -115.598869c -7.36  -4.44c
iter:  26 09:55:23  -115.598838c -7.45c -4.47c

Converged after 26 iterations.

Dipole moment: (-3.994490, -6.140770, 0.054740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.424304
Potential:      +24.936857
External:        +0.000000
XC:             +59.969317
Entropy (-ST):   -2.248429
Local:           -2.956494
--------------------------
Free energy:   -116.723053
Extrapolated:  -115.598838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51101    1.36850
  0   299     -0.49071    1.27772
  0   300     -0.47638    1.21038
  0   301     -0.42160    0.93972

  1   298     -0.44895    1.07622
  1   299     -0.42562    0.95977
  1   300     -0.40778    0.87125
  1   301     -0.39936    0.83012


Fermi level: -0.43367

No gap

Forces in eV/Ang:
  0 Au   -0.00553    0.02744   -0.05071
  1 Pd    0.02739    0.02325    0.03205
  2 Pd   -0.09453   -0.07639   -0.05241
  3 Pd   -0.05023   -0.02580   -0.10725
  4 Pd   -0.02967    0.04565   -0.03481
  5 Pd   -0.00266    0.00373    0.09062
  6 Pd   -0.01712    0.07565    0.03156
  7 Pd    0.05132   -0.04588   -0.07196
  8 Pd   -0.02419    0.01714   -0.03304
  9 Pd   -0.00577   -0.07695    0.06154
 10 Pd    0.00489   -0.04198    0.07917
 11 Au    0.01616   -0.01917   -0.07625
 12 Pd   -0.04092    0.07380   -0.19362
 13 Pd    0.01681    0.04139    0.02114
 14 Pd    0.02929   -0.02192    0.16287
 15 Au    0.10035   -0.06869    0.17876
 16 Pd    0.05950   -0.09127   -0.00569
 17 Au   -0.04205    0.11639   -0.04935
 18 Au   -0.04989   -0.01362    0.17683
 19 Pd   -0.03963    0.04246   -0.03110
 20 Pd   -0.00706    0.04862    0.07689
 21 Au   -0.01568    0.01466   -0.05704
 22 Pd    0.08636    0.00362   -0.04458
 23 Pd    0.07013    0.04822   -0.11175
 24 Pd   -0.00030   -0.00718    0.13427
 25 Pd    0.00270   -0.01540    0.00111
 26 Pd    0.02988   -0.02986   -0.03843
 27 Pd   -0.01664    0.04871   -0.03364
 28 Pd    0.01915    0.09681    0.03367
 29 Pd   -0.01569   -0.03890   -0.04484
 30 Pd   -0.01567   -0.05219    0.06805
 31 Au    0.00112   -0.00673   -0.11743
 32 Pd    0.00712   -0.00614   -0.01609
 33 Pd   -0.01061   -0.04858   -0.09253
 34 Pd   -0.04909    0.04087    0.06248
 35 Pd   -0.02936    0.01425    0.07720
 36 Au   -0.14143   -0.02945   -0.14105
 37 Pd    0.05453   -0.03371    0.00703
 38 Pd    0.06955   -0.06921    0.00878
 39 Pd    0.06643    0.03641    0.08098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001456    0.015622    9.951154    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005554    2.017227   10.024210    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998208    2.015469   12.026847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007330    0.026929   12.004746    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969969    0.019171   14.013904    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992302    1.991424   14.004561    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974914    1.981399   16.013155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985697    0.022966   16.031999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986540    0.000349   17.990829    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001492    1.974885   18.023558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998432    3.996673   10.017791    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.008599    6.000484    9.955393    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973294    6.007296   12.009976    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995781    3.983805   11.999778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960622    3.993525   14.013779    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.983296    6.029109   13.987618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967495    6.040335   16.024058    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995052    3.983387   16.025295    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.963192    4.010947   18.091620    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984468    6.043737   18.032313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988420    0.015552   10.017702    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.967038    2.021321    9.960017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988260    2.006140   12.010476    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971785    0.004841   12.035277    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014481    0.029690   14.016837    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984032    2.004077   14.013107    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014660    1.989055   16.020157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992625    0.017527   16.019689    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001400    0.023084   18.012747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971431    1.992344   17.996611    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989042    3.996439   10.017395    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.969306    6.001277    9.952404    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012352    6.015334   12.010899    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.979895    4.006035   12.021408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.024794    3.984867   13.986383    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995494    6.017907   14.008161    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.023480    6.033626   16.036771    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983006    3.994496   16.011085    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.020911    3.990368   18.025292    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.993286    6.028124   18.025304    ( 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 09:56:15  -115.751411  -2.70
iter:   2 09:56:50  -115.732606  -3.30  -2.67
iter:   3 09:59:26  -115.990926c -3.42  -2.66
iter:   4 10:01:57  -115.628987  -3.90  -2.41
iter:   5 10:02:31  -115.627374  -4.72  -3.24
iter:   6 10:03:05  -115.625460c -4.80  -3.33
iter:   7 10:03:54  -115.625062c -5.03  -3.44
iter:   8 10:04:43  -115.624622c -5.35  -3.57
iter:   9 10:05:38  -115.625514c -5.71  -3.70
iter:  10 10:06:30  -115.624948c -5.83  -3.65
iter:  11 10:07:21  -115.625016c -6.06  -3.84
iter:  12 10:08:13  -115.624905c -6.28  -3.99
iter:  13 10:09:05  -115.624711c -6.38  -4.15c
iter:  14 10:09:56  -115.624716c -6.67  -4.31c
iter:  15 10:10:48  -115.624605c -6.87  -4.36c
iter:  16 10:11:39  -115.624630c -7.33  -4.41c
iter:  17 10:12:32  -115.624613c -7.51c -4.47c

Converged after 17 iterations.

Dipole moment: (-3.879044, -7.908629, 0.057245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.261080
Potential:      +26.458122
External:        +0.000000
XC:             +60.217463
Entropy (-ST):   -2.246151
Local:           -2.916042
--------------------------
Free energy:   -116.747689
Extrapolated:  -115.624613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51059    1.36057
  0   299     -0.49207    1.27746
  0   300     -0.47927    1.21742
  0   301     -0.42220    0.93567

  1   298     -0.45079    1.07836
  1   299     -0.42869    0.96805
  1   300     -0.40850    0.86786
  1   301     -0.40262    0.83909


Fermi level: -0.43508

No gap

Forces in eV/Ang:
  0 Au   -0.00413    0.02228   -0.06105
  1 Pd    0.00584    0.01782    0.01722
  2 Pd   -0.03311   -0.01963   -0.01492
  3 Pd   -0.02369   -0.04998    0.00207
  4 Pd    0.02067   -0.02427   -0.01763
  5 Pd   -0.00001    0.00111    0.00840
  6 Pd    0.02819    0.04821    0.05157
  7 Pd   -0.00716   -0.00446   -0.02966
  8 Pd   -0.01511    0.01472   -0.03745
  9 Pd   -0.01533   -0.01507    0.00292
 10 Pd    0.01026   -0.03226    0.04714
 11 Au    0.01361   -0.01233   -0.04778
 12 Pd    0.01133    0.02585   -0.04250
 13 Pd   -0.02244    0.03699    0.06560
 14 Pd    0.00926    0.01439   -0.00370
 15 Au   -0.02991    0.01164   -0.02914
 16 Pd    0.00764   -0.03502    0.01470
 17 Au   -0.02427   -0.00814    0.09748
 18 Au   -0.00743   -0.02284    0.10476
 19 Pd   -0.02051    0.02404   -0.02912
 20 Pd    0.00273    0.01631    0.04272
 21 Au    0.00188   -0.00103   -0.06228
 22 Pd    0.03482   -0.01431    0.03954
 23 Pd    0.01417   -0.00185   -0.06991
 24 Pd   -0.00139   -0.00264   -0.01358
 25 Pd   -0.00775    0.01128   -0.01513
 26 Pd   -0.02601    0.03939   -0.01733
 27 Pd   -0.00327   -0.03304   -0.01141
 28 Pd    0.01909    0.02156   -0.00201
 29 Pd    0.00495   -0.02362   -0.01293
 30 Pd   -0.01191   -0.01556    0.03280
 31 Au   -0.01652   -0.00165   -0.08070
 32 Pd    0.01225    0.01965   -0.00107
 33 Pd    0.01342    0.00556   -0.01394
 34 Pd   -0.00063   -0.00734    0.01688
 35 Pd    0.00708    0.00390    0.00567
 36 Au    0.00952   -0.02559    0.04376
 37 Pd    0.00843    0.01681    0.03804
 38 Pd    0.03445   -0.03323   -0.03928
 39 Pd    0.00202    0.03535   -0.00309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001653    0.020286    9.938674    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007872    2.020947   10.028931    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991950    2.011450   12.024871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003784    0.021610   12.001898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970544    0.018657   14.010862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992135    1.990740   14.007800    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977135    1.988108   16.020419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985721    0.022614   16.027203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983812    0.002738   17.983053    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999894    1.968734   18.025806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000560    3.990415   10.027246    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011789    5.997310    9.944157    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972578    6.012099   11.999327    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993542    3.987902   12.008369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960805    3.993579   14.018153    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981662    6.029480   13.987463    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968792    6.034857   16.026282    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990850    3.983846   16.036907    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.959156    4.007649   18.114671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980110    6.049836   18.028411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987855    0.020054   10.026522    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.965784    2.022664    9.947789    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.994445    2.004465   12.014577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974865    0.006304   12.025154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015318    0.031123   14.019338    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983205    2.004985   14.011358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013232    1.992134   16.017104    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992389    0.015872   16.017496    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.004534    0.030134   18.012851    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970860    1.987350   17.992007    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986408    3.992003   10.024678    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.966337    5.999872    9.935596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014998    6.017596   12.010665    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981112    4.005033   12.018048    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.025019    3.983369   13.988690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996404    6.018916   14.010909    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.022274    6.030672   16.039678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985654    3.994585   16.015787    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.028740    3.982788   18.020769    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996142    6.034455   18.027456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:14:00  -115.898388  -2.89
iter:   2 10:14:56  -120.026713  -2.43  -2.47
iter:   3 10:15:54  -115.757291  -2.86  -1.93
iter:   4 10:16:51  -115.644005  -3.70  -2.72
iter:   5 10:17:50  -115.641867c -4.42  -3.32
iter:   6 10:18:48  -115.639184c -4.90  -3.33
iter:   7 10:19:46  -115.638770c -5.16  -3.56
iter:   8 10:20:43  -115.638079c -5.54  -3.61
iter:   9 10:21:41  -115.638220c -5.71  -3.81
iter:  10 10:22:39  -115.638242c -6.04  -3.96
iter:  11 10:23:37  -115.638281c -6.36  -3.96
iter:  12 10:24:32  -115.638146c -6.64  -4.19c
iter:  13 10:25:29  -115.638095c -6.59  -4.18c
iter:  14 10:26:25  -115.638081c -7.09  -4.49c
iter:  15 10:27:13  -115.638066c -7.21  -4.52c
iter:  16 10:27:52  -115.638067c -7.47c -4.59c

Converged after 16 iterations.

Dipole moment: (-3.703508, -8.516361, 0.058749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -199.285591
Potential:      +27.276764
External:        +0.000000
XC:             +60.411305
Entropy (-ST):   -2.243549
Local:           -2.918769
--------------------------
Free energy:   -116.759841
Extrapolated:  -115.638067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51323    1.36065
  0   299     -0.49445    1.27635
  0   300     -0.48224    1.21907
  0   301     -0.42315    0.92737

  1   298     -0.45268    1.07477
  1   299     -0.43234    0.97320
  1   300     -0.41203    0.87233
  1   301     -0.40516    0.83871


Fermi level: -0.43770

No gap

Forces in eV/Ang:
  0 Au    0.00613    0.00196   -0.04841
  1 Pd   -0.00195    0.00428    0.02725
  2 Pd    0.00757   -0.01028    0.00087
  3 Pd   -0.01502   -0.01588    0.00490
  4 Pd    0.00082   -0.01248    0.00806
  5 Pd   -0.01541    0.00689   -0.01322
  6 Pd    0.00982    0.00981    0.00431
  7 Pd   -0.00603    0.00422   -0.00979
  8 Pd   -0.00507    0.00619   -0.01101
  9 Pd   -0.00595   -0.00126    0.00975
 10 Pd    0.00742   -0.00504    0.01425
 11 Au    0.00307   -0.00363   -0.00915
 12 Pd   -0.00265    0.00951   -0.01566
 13 Pd   -0.01103    0.01249    0.03252
 14 Pd   -0.00176    0.01815   -0.03307
 15 Au   -0.02462    0.00205   -0.02306
 16 Pd   -0.01101   -0.01934    0.01058
 17 Au   -0.01138   -0.00777    0.06745
 18 Au    0.00088   -0.00578    0.06134
 19 Pd   -0.00395    0.01046    0.00353
 20 Pd   -0.00168   -0.00072    0.00753
 21 Au    0.00139   -0.00038   -0.04849
 22 Pd   -0.00910   -0.00578    0.03015
 23 Pd    0.01136   -0.02673   -0.03096
 24 Pd    0.00042   -0.02214   -0.03435
 25 Pd    0.02181    0.00143    0.01271
 26 Pd   -0.02373    0.01796   -0.00727
 27 Pd    0.00592   -0.02130   -0.02382
 28 Pd    0.00334   -0.01097   -0.00918
 29 Pd    0.01103   -0.01382    0.01488
 30 Pd   -0.00463    0.00329    0.02044
 31 Au   -0.00885   -0.00486   -0.03450
 32 Pd    0.01064    0.00567   -0.00443
 33 Pd    0.01204    0.03498    0.00121
 34 Pd   -0.00214    0.01865    0.01684
 35 Pd    0.01619   -0.00374   -0.01892
 36 Au    0.01948   -0.01146    0.04596
 37 Pd    0.01717    0.02620    0.02451
 38 Pd    0.00927   -0.00775   -0.00619
 39 Pd   -0.00911    0.01579   -0.00561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.003028    0.023154    9.924099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009267    2.023699   10.036425    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989431    2.007046   12.023870    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999466    0.017622   11.999304    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969566    0.018113   14.010574    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.989404    1.991326   14.008501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978606    1.992769   16.023950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985683    0.022862   16.022935    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981526    0.004901   17.977121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998537    1.963888   18.029620    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002877    3.986259   10.034891    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014113    5.994796    9.936044    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970474    6.016578   11.989095    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991499    3.991323   12.016683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960376    3.995552   14.017883    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979107    6.028714   13.987055    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968086    6.028600   16.028826    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986746    3.984560   16.050754    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.956117    4.005380   18.138217    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976919    6.055285   18.027438    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986897    0.022926   10.032798    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.964768    2.023856    9.933411    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996467    2.003107   12.019942    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978990    0.003572   12.015272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016123    0.028632   14.017716    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986707    2.005086   14.013058    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010048    1.994821   16.014191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993229    0.013535   16.012172    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006554    0.033436   18.011857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971798    1.982212   17.991252    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984155    3.989532   10.032433    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.963570    5.998000    9.920515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.018158    6.019040   12.009648    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983142    4.009272   12.015568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.024388    3.986173   13.992887    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999092    6.018980   14.010309    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.022600    6.027733   16.045536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.990613    3.997665   16.021281    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.034968    3.976937   18.018707    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997382    6.040220   18.029192    ( 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 10:28:48  -115.692073  -2.99
iter:   2 10:29:26  -115.819835  -3.45  -2.84
iter:   3 10:30:04  -115.753600c -3.66  -2.58
iter:   4 10:30:43  -115.647022c -4.36  -2.69
iter:   5 10:31:21  -115.646205c -5.03  -3.44
iter:   6 10:31:58  -115.645099c -5.06  -3.49
iter:   7 10:32:35  -115.644822c -5.44  -3.69
iter:   8 10:33:12  -115.644913c -5.77  -3.79
iter:   9 10:33:49  -115.645067c -5.88  -3.95
iter:  10 10:34:26  -115.645066c -6.21  -3.98
iter:  11 10:35:03  -115.645057c -6.53  -4.19c
iter:  12 10:35:41  -115.645099c -6.58  -4.26c
iter:  13 10:36:20  -115.644938c -6.78  -4.32c
iter:  14 10:36:58  -115.644934c -7.04  -4.47c
iter:  15 10:37:36  -115.644906c -7.35  -4.65c
iter:  16 10:38:14  -115.644901c -7.58c -4.76c

Converged after 16 iterations.

Dipole moment: (-3.476149, -8.474738, 0.060174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -200.535643
Potential:      +28.299728
External:        +0.000000
XC:             +60.637903
Entropy (-ST):   -2.241306
Local:           -2.926236
--------------------------
Free energy:   -116.765554
Extrapolated:  -115.644901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51608    1.36198
  0   299     -0.49633    1.27325
  0   300     -0.48490    1.21960
  0   301     -0.42445    0.92118

  1   298     -0.45487    1.07296
  1   299     -0.43529    0.97522
  1   300     -0.41636    0.88113
  1   301     -0.40691    0.83483


Fermi level: -0.44025

No gap

Forces in eV/Ang:
  0 Au    0.00797   -0.00741   -0.02991
  1 Pd   -0.00431   -0.00145    0.02040
  2 Pd    0.00158   -0.00098   -0.00192
  3 Pd   -0.00859   -0.00743    0.01028
  4 Pd    0.00396   -0.01682    0.00480
  5 Pd   -0.01132    0.01280   -0.01045
  6 Pd    0.00246    0.00307   -0.00361
  7 Pd   -0.00595   -0.00226    0.00050
  8 Pd    0.00166   -0.00348    0.00038
  9 Pd   -0.00359    0.00175    0.01053
 10 Pd    0.00354    0.00582   -0.01219
 11 Au   -0.00368    0.00128    0.01555
 12 Pd    0.00603    0.00565   -0.00156
 13 Pd   -0.00192    0.00246    0.00603
 14 Pd    0.00193    0.00891   -0.03104
 15 Au   -0.01481    0.00398   -0.00434
 16 Pd   -0.00253    0.00104    0.01195
 17 Au   -0.01052   -0.00584    0.01942
 18 Au    0.00321    0.00299    0.01768
 19 Pd   -0.00321    0.00672    0.01902
 20 Pd   -0.00295   -0.00496   -0.01489
 21 Au   -0.00101    0.00347   -0.00307
 22 Pd    0.00419    0.00551    0.02279
 23 Pd    0.00351   -0.00686   -0.00964
 24 Pd    0.00479   -0.01857   -0.02997
 25 Pd    0.00261    0.00912   -0.00212
 26 Pd   -0.00006    0.00230   -0.00646
 27 Pd   -0.00444   -0.00741   -0.01205
 28 Pd   -0.00260   -0.01758   -0.01555
 29 Pd    0.00950   -0.00617    0.00934
 30 Pd    0.00165    0.00512    0.00923
 31 Au   -0.00127   -0.00455   -0.00712
 32 Pd   -0.00108   -0.00081   -0.00280
 33 Pd   -0.00120    0.00463    0.00481
 34 Pd    0.00944    0.01076    0.00946
 35 Pd    0.00427   -0.00247   -0.01840
 36 Au    0.01114    0.00582    0.01139
 37 Pd    0.01078    0.00393    0.01417
 38 Pd    0.00052    0.00043    0.01623
 39 Pd   -0.00417    0.00505    0.00365

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.965    11.965   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.852    62.852   1.4% ||
Hamiltonian:                                 8.686     0.061   0.0% |
 Atomic:                                     1.451     0.612   0.0% |
  XC Correction:                             0.839     0.839   0.0% |
 Calculate atomic Hamiltonians:              4.585     4.585   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 2.542     2.542   0.1% |
LCAO initialization:                        50.392     0.373   0.0% |
 LCAO eigensolver:                           5.163     0.001   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          4.753     4.753   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              43.674    43.674   1.0% |
 Set positions (LCAO WFS):                   1.182     0.272   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.630     0.630   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.649     0.649   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                4370.491   426.361   9.4% |---|
 Davidson:                                3448.948   703.410  15.5% |-----|
  Apply H:                                 319.507   311.915   6.9% |--|
   HMM T:                                    7.592     7.592   0.2% |
  Subspace diag:                           578.169     0.027   0.0% |
   calc_h_matrix:                          413.547    91.883   2.0% ||
    Apply H:                               321.664   313.492   6.9% |--|
     HMM T:                                  8.172     8.172   0.2% |
   diagonalize:                             14.201    14.201   0.3% |
   rotate_psi:                             150.394   150.394   3.3% ||
  calc. matrices:                         1220.150   576.795  12.7% |----|
   Apply H:                                643.355   627.676  13.9% |-----|
    HMM T:                                  15.679    15.679   0.3% |
  diagonalize:                             315.946   315.946   7.0% |--|
  rotate_psi:                              311.765   311.765   6.9% |--|
 Density:                                  302.703     0.005   0.0% |
  Atomic density matrices:                   1.599     1.599   0.0% |
  Mix:                                     121.434   121.434   2.7% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          179.573   179.569   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              178.304     1.124   0.0% |
  Atomic:                                   31.829    15.265   0.3% |
   XC Correction:                           16.564    16.564   0.4% |
  Calculate atomic Hamiltonians:            93.270    93.270   2.1% ||
  Communicate:                               0.048     0.048   0.0% |
  Poisson:                                   0.716     0.716   0.0% |
  XC 3D grid:                               51.317    51.317   1.1% |
 Orthonormalize:                            14.176     0.002   0.0% |
  calc_s_matrix:                             2.135     2.135   0.0% |
  inverse-cholesky:                          0.240     0.240   0.0% |
  projections:                               8.101     8.101   0.2% |
  rotate_psi_s:                              3.698     3.698   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.004    24.004   0.5% |
-------------------------------------------------------------------
Total:                                              4529.069 100.0%

Memory usage: 1007.95 MiB
Date: Mon Mar 27 10:38:27 2023
