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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 08:09:17 2023
Arch:   x86_64
Pid:    6676
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: -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: 183.83 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     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 Au     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 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     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 08:11:44  -149.659151
iter:   2 08:12:35  -139.408224  -1.29  -1.20
iter:   3 08:13:30  -143.265477  -1.42  -1.27
iter:   4 08:14:22  -151.565075  -1.05  -1.27
iter:   5 08:15:10  -134.913435  -0.64  -1.28
iter:   6 08:16:01  -123.230868  -1.69  -1.67
iter:   7 08:16:54  -117.940484  -1.68  -1.77
iter:   8 08:17:37  -118.128588  -2.22  -1.80
iter:   9 08:18:15  -116.585072  -2.28  -1.88
iter:  10 08:18:53  -115.606424  -2.39  -2.00
iter:  11 08:19:29  -115.489109  -2.82  -2.13
iter:  12 08:20:07  -115.361432c -2.96  -2.21
iter:  13 08:20:44  -115.363553c -3.27  -2.31
iter:  14 08:21:22  -115.345369c -3.26  -2.43
iter:  15 08:21:59  -115.254893c -3.62  -2.49
iter:  16 08:22:37  -115.206758c -3.72  -2.62
iter:  17 08:23:14  -115.198933c -4.06  -2.86
iter:  18 08:23:51  -115.195875c -4.17  -3.00
iter:  19 08:24:28  -115.195058c -4.71  -3.15
iter:  20 08:25:06  -115.197519c -5.21  -3.21
iter:  21 08:25:43  -115.196305c -5.24  -3.21
iter:  22 08:26:21  -115.195022c -5.22  -3.22
iter:  23 08:26:58  -115.194977c -5.47  -3.35
iter:  24 08:27:36  -115.194974c -5.41  -3.42
iter:  25 08:28:14  -115.194644c -5.47  -3.54
iter:  26 08:28:51  -115.194380c -6.25  -3.90
iter:  27 08:29:29  -115.194988c -5.98  -3.99
iter:  28 08:30:06  -115.194188c -6.28  -3.83
iter:  29 08:30:44  -115.194238c -6.90  -4.33c
iter:  30 08:31:21  -115.194257c -7.18  -4.41c
iter:  31 08:31:59  -115.194296c -7.32  -4.45c
iter:  32 08:32:35  -115.194335c -7.46c -4.54c

Converged after 32 iterations.

Dipole moment: (-4.593456, 0.007311, 0.034877) |e|*Ang

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

Kinetic:       -188.221560
Potential:      +18.734985
External:        +0.000000
XC:             +58.311920
Entropy (-ST):   -2.226855
Local:           -2.906252
--------------------------
Free energy:   -116.307763
Extrapolated:  -115.194335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48258    1.30279
  0   299     -0.46068    1.20032
  0   300     -0.44112    1.10492
  0   301     -0.41362    0.96782

  1   298     -0.45063    1.15167
  1   299     -0.42504    1.02487
  1   300     -0.38142    0.80913
  1   301     -0.37433    0.77523


Fermi level: -0.42006

No gap

Forces in eV/Ang:
  0 Pd    0.08354    0.08446    0.20017
  1 Pd   -0.00155   -0.17118    0.12053
  2 Pd   -0.11086   -0.17413   -0.05086
  3 Pd   -0.11629   -0.11212   -0.32246
  4 Pd   -0.00538    0.00000   -0.00775
  5 Au   -0.17746    0.00674   -0.17520
  6 Pd   -0.08360   -0.13291    0.07480
  7 Pd   -0.11098   -0.11724    0.33896
  8 Pd    0.09057   -0.09142   -0.18169
  9 Pd    0.00081   -0.12950   -0.09349
 10 Au    0.11751   -0.13215   -0.30676
 11 Pd   -0.00335    0.17582    0.13206
 12 Pd    0.28526    0.16873    0.07459
 13 Pd    0.00173    0.11983    0.04594
 14 Pd   -0.13739    0.00583   -0.10184
 15 Pd   -0.14144   -0.01052   -0.07408
 16 Pd    0.02015    0.13219    0.19740
 17 Au    0.00400    0.17928    0.29454
 18 Pd   -0.04099    0.08989   -0.07046
 19 Pd   -0.00133    0.11057   -0.09752
 20 Pd   -0.08641    0.08994    0.17708
 21 Pd    0.00410   -0.16667    0.12495
 22 Pd    0.10805   -0.04461   -0.19221
 23 Pd    0.12451    0.26967   -0.17378
 24 Au    0.00610    0.00108   -0.01324
 25 Pd    0.14130    0.14828    0.03030
 26 Pd    0.07297   -0.01459    0.21666
 27 Pd    0.11189   -0.04401    0.20067
 28 Pd   -0.09264   -0.09639   -0.15325
 29 Au   -0.00112    0.01274    0.30506
 30 Au   -0.11259   -0.12855   -0.32104
 31 Au   -0.00273    0.25334   -0.38686
 32 Pd   -0.27617    0.04050   -0.06608
 33 Pd   -0.00087   -0.25877    0.18210
 34 Pd    0.14108    0.00407   -0.10704
 35 Au    0.17343   -0.18265    0.04027
 36 Pd   -0.01301    0.01494    0.33885
 37 Pd   -0.00440    0.03227    0.07258
 38 Pd    0.04387    0.08612   -0.05270
 39 Pd    0.00115   -0.01935   -0.23082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996563    0.008446   10.020017    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993502    1.988329   10.012053    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977123    1.988034   12.000362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982027   -0.011212   11.973201    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987672    0.000000   14.010120    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975910    2.006121   13.993374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979849    1.992157   16.023822    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982559   -0.011724   16.050238    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997266   -0.009142   18.003620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993737    1.992498   18.012441    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.999960    3.997679    9.969324    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993322    6.033924   10.013206    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016735    6.033216   12.012907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993829    4.022877   12.010041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974470    4.011478   14.000711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979512    6.015290   14.003486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990224    6.029561   16.036082    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994057    4.028823   16.045796    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984110    4.019884   18.014743    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993523    6.027399   18.012037    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990463    0.008994   10.017708    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983171    1.988780   10.012495    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009909    2.000986   11.986227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995213    0.026967   11.988069    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999714    0.000108   14.009571    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996891    2.020276   14.013925    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006401    2.003988   16.038008    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993951   -0.004401   16.036410    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.989840   -0.009639   18.006465    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982650    2.006721   18.052296    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.987844    3.998040    9.967896    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982488    6.041676    9.961314    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.971487    6.020393   11.998839    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982675    3.985018   12.023657    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013212    4.011301   14.000191    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.000105    5.998077   14.014922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997803    6.017836   16.050227    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982321    4.014121   16.023601    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003491    4.019507   18.016520    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982877    6.014407   17.998708    ( 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 08:33:49  -120.550001  -1.69
iter:   2 08:34:35  -157.684111  -1.24  -1.85
iter:   3 08:35:13  -119.551933  -1.80  -1.43
iter:   4 08:35:53  -115.732674  -2.23  -2.00
iter:   5 08:36:32  -115.458168  -3.03  -2.44
iter:   6 08:37:13  -115.395942  -3.15  -2.58
iter:   7 08:37:52  -115.373471c -3.75  -2.65
iter:   8 08:38:33  -115.324778c -4.10  -2.71
iter:   9 08:39:11  -115.316742c -3.93  -2.95
iter:  10 08:39:49  -115.315534c -4.52  -3.12
iter:  11 08:40:28  -115.314186c -5.16  -3.22
iter:  12 08:41:07  -115.312663c -4.79  -3.26
iter:  13 08:41:45  -115.317252c -5.11  -3.40
iter:  14 08:42:24  -115.313699c -5.08  -3.32
iter:  15 08:43:03  -115.312815c -5.44  -3.45
iter:  16 08:43:41  -115.312773c -5.62  -3.81
iter:  17 08:44:31  -115.312772c -5.85  -3.93
iter:  18 08:45:27  -115.312644c -6.30  -4.02c
iter:  19 08:46:23  -115.312569c -6.62  -4.08c
iter:  20 08:47:19  -115.312820c -6.73  -4.17c
iter:  21 08:48:15  -115.312457c -6.69  -4.08c
iter:  22 08:49:12  -115.312524c -7.10  -4.26c
iter:  23 08:50:09  -115.312559c -7.03  -4.38c
iter:  24 08:51:07  -115.312586c -7.20  -4.53c
iter:  25 08:52:03  -115.312604c -7.45c -4.72c

Converged after 25 iterations.

Dipole moment: (-4.217810, 0.085342, 0.037451) |e|*Ang

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

Kinetic:       -189.892899
Potential:      +20.035988
External:        +0.000000
XC:             +58.597817
Entropy (-ST):   -2.238923
Local:           -2.934048
--------------------------
Free energy:   -116.432065
Extrapolated:  -115.312604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48665    1.30065
  0   299     -0.46257    1.18761
  0   300     -0.44548    1.10400
  0   301     -0.41682    0.96112

  1   298     -0.45388    1.14537
  1   299     -0.42902    1.02209
  1   300     -0.38929    0.82522
  1   301     -0.38256    0.79280


Fermi level: -0.42460

No gap

Forces in eV/Ang:
  0 Pd    0.03047    0.03203   -0.00298
  1 Pd   -0.01282   -0.06069    0.06151
  2 Pd    0.01608    0.02857   -0.04875
  3 Pd    0.01863    0.04617    0.01006
  4 Pd   -0.01678   -0.00837    0.04673
  5 Au    0.02371    0.01825    0.03738
  6 Pd   -0.00972    0.01530    0.03815
  7 Pd    0.02046    0.02358   -0.04693
  8 Pd    0.00726   -0.02067    0.02827
  9 Pd   -0.01349   -0.04882   -0.02700
 10 Au   -0.00039   -0.01221   -0.09658
 11 Pd   -0.01437    0.03728   -0.03427
 12 Pd   -0.06695   -0.03207   -0.09325
 13 Pd   -0.01069   -0.02173   -0.04895
 14 Pd    0.06400   -0.02569    0.05244
 15 Pd   -0.00671    0.00271    0.10986
 16 Pd    0.00900    0.00568   -0.00077
 17 Au   -0.01553   -0.05182   -0.07748
 18 Pd   -0.05293    0.02057   -0.00068
 19 Pd   -0.01468    0.05835    0.11613
 20 Pd   -0.03408    0.03575    0.04646
 21 Pd    0.01679   -0.02848   -0.03228
 22 Pd   -0.03589    0.00719   -0.01049
 23 Pd   -0.00766   -0.07669    0.04107
 24 Au    0.01804   -0.00566    0.05248
 25 Pd    0.00180   -0.03584    0.12152
 26 Pd   -0.00857   -0.00746    0.00670
 27 Pd   -0.01784    0.02383    0.01485
 28 Pd   -0.01081   -0.02402   -0.01091
 29 Au    0.01439    0.00263    0.24110
 30 Au    0.00133   -0.00773   -0.16113
 31 Au    0.01081    0.01806   -0.07169
 32 Pd    0.07987   -0.02148   -0.06200
 33 Pd    0.01143    0.06381   -0.19591
 34 Pd   -0.05460   -0.02348    0.05179
 35 Au   -0.03317    0.08678   -0.05838
 36 Pd    0.01924    0.03686   -0.03495
 37 Pd    0.01120   -0.05188    0.05960
 38 Pd    0.05425    0.01789    0.05672
 39 Pd    0.01709   -0.01673   -0.05244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000632    0.012680   10.022257    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992215    1.980166   10.019656    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977309    1.988652   11.994901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982396   -0.008070   11.970111    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985946   -0.000827   14.014638    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976005    2.008009   13.994849    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977830    1.991985   16.028538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983175   -0.010879   16.049893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999130   -0.012342   18.004113    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992414    1.986035   18.008590    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.001409    3.994799    9.955897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991860    6.039834   10.011492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013732    6.032183   12.004637    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992795    4.022247   12.005786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979054    4.009014   14.004603    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977058    6.015425   14.013402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991368    6.031796   16.038506    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992573    4.025973   16.041870    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978361    4.023054   18.013785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992056    6.034564   18.022276    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986002    0.013665   10.024541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984882    1.983856   10.010888    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.007731    2.001132   11.982757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996033    0.022804   11.989927    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.001573   -0.000437   14.014588    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998859    2.018613   14.026315    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006479    2.003066   16.041414    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993604   -0.002603   16.040417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987599   -0.013232   18.003447    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.984057    2.007142   18.079980    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.986550    3.995649    9.947911    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.983522    6.046668    9.949332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.975882    6.018783   11.991877    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983793    3.988046   12.006607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.009604    4.009033   14.003952    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.999024    6.004337   14.009664    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999539    6.021667   16.051064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983372    4.009404   16.030408    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.009407    4.022364   18.021457    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984580    6.012509   17.990605    ( 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 08:53:22  -115.652568  -2.71
iter:   2 08:54:11  -115.778663  -2.80  -2.44
iter:   3 08:55:07  -116.211055  -3.04  -2.41
iter:   4 08:56:03  -115.341550  -3.62  -2.23
iter:   5 08:56:58  -115.339505  -4.55  -3.23
iter:   6 08:57:53  -115.337947c -4.99  -3.28
iter:   7 08:58:48  -115.335917c -4.80  -3.40
iter:   8 08:59:43  -115.335647c -5.52  -3.62
iter:   9 09:00:40  -115.336333c -5.69  -3.70
iter:  10 09:01:37  -115.335785c -5.81  -3.77
iter:  11 09:02:31  -115.336105c -6.21  -3.80
iter:  12 09:03:27  -115.335647c -6.39  -4.02c
iter:  13 09:04:20  -115.335574c -6.48  -4.19c
iter:  14 09:05:15  -115.335535c -6.66  -4.41c
iter:  15 09:06:11  -115.335583c -7.29  -4.55c
iter:  16 09:07:07  -115.335612c -7.48c -4.64c

Converged after 16 iterations.

Dipole moment: (-4.118395, -0.018751, 0.039504) |e|*Ang

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

Kinetic:       -192.085971
Potential:      +21.840541
External:        +0.000000
XC:             +58.953411
Entropy (-ST):   -2.237185
Local:           -2.925001
--------------------------
Free energy:   -116.454205
Extrapolated:  -115.335612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48942    1.29774
  0   299     -0.46893    1.20181
  0   300     -0.44921    1.10563
  0   301     -0.42089    0.96445

  1   298     -0.45748    1.14632
  1   299     -0.43232    1.02154
  1   300     -0.39403    0.83172
  1   301     -0.38789    0.80208


Fermi level: -0.42801

No gap

Forces in eV/Ang:
  0 Pd    0.00221    0.01329   -0.03574
  1 Pd   -0.00597   -0.01101   -0.00300
  2 Pd   -0.01512    0.03731    0.01778
  3 Pd    0.01329   -0.01078    0.10487
  4 Pd    0.01117    0.00752    0.00520
  5 Au    0.01587   -0.02957    0.00712
  6 Pd   -0.01625    0.00313    0.05793
  7 Pd    0.00946    0.01776   -0.04762
  8 Pd   -0.00763   -0.00620    0.04055
  9 Pd   -0.00948   -0.01290   -0.01234
 10 Au    0.01103   -0.00267   -0.08187
 11 Pd   -0.00521    0.01124   -0.03605
 12 Pd   -0.02820   -0.03928   -0.04626
 13 Pd    0.00505    0.01148   -0.05103
 14 Pd   -0.02262    0.01063    0.00170
 15 Pd    0.00862    0.01796    0.00835
 16 Pd   -0.00192   -0.01470   -0.01770
 17 Au    0.01330   -0.00411    0.04328
 18 Pd   -0.00567    0.01420    0.00767
 19 Pd   -0.00469    0.00173    0.06242
 20 Pd   -0.00169    0.01416   -0.00000
 21 Pd    0.00439   -0.03210   -0.03783
 22 Pd    0.01484    0.03620    0.03301
 23 Pd   -0.00964   -0.02437    0.02898
 24 Au   -0.01712    0.01019   -0.00790
 25 Pd   -0.00686    0.00714    0.00766
 26 Pd    0.01747    0.00460    0.04445
 27 Pd   -0.00732    0.03857    0.04160
 28 Pd    0.00741   -0.00688    0.01555
 29 Au    0.00221   -0.02230    0.15523
 30 Au   -0.01124   -0.00447   -0.10818
 31 Au    0.00435    0.02138   -0.06985
 32 Pd    0.02899   -0.03619   -0.03114
 33 Pd   -0.00240    0.03217   -0.08879
 34 Pd    0.01658    0.00523    0.00592
 35 Au   -0.00957   -0.03152   -0.01360
 36 Pd   -0.00258   -0.01841   -0.02820
 37 Pd   -0.00309   -0.02133    0.00555
 38 Pd    0.00458    0.01405    0.02615
 39 Pd    0.01140    0.00090   -0.01457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004271    0.018282   10.019375    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990392    1.971735   10.024972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973977    1.993823   11.993991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983878   -0.008816   11.982980    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986674   -0.000094   14.018302    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977236    2.004323   13.995510    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973142    1.991292   16.041819    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984220   -0.008355   16.044547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999790   -0.016164   18.009682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990001    1.978712   18.003313    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005147    3.991430    9.931176    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990037    6.046915   10.005489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009500    6.026378   11.992302    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992999    4.024764   11.994956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977031    4.009278   14.006501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.975766    6.018422   14.020454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991939    6.031856   16.038729    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993888    4.024977   16.049066    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973436    4.028181   18.013872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990332    6.040308   18.038364    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982177    0.019734   10.030339    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986731    1.973991   10.004595    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009732    2.006897   11.984471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995980    0.018349   11.994493    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999942    0.000928   14.016334    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000136    2.019988   14.035686    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010053    2.003130   16.052795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993095    0.004607   16.051572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986646   -0.017458   18.002857    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.985308    2.003791   18.125958    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.982915    3.992319    9.914526    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.984878    6.055508    9.926863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981202    6.012059   11.981721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984093    3.993176   11.982511    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011265    4.008506   14.006429    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.998186    6.001514   14.004401    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000099    6.021142   16.049709    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983484    4.003127   16.036246    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.014279    4.027237   18.028508    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987572    6.011296   17.981120    ( 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 09:08:25  -116.088331  -2.44
iter:   2 09:09:11  -121.381173  -2.20  -2.26
iter:   3 09:10:04  -115.791905  -2.51  -1.88
iter:   4 09:10:56  -115.384484  -3.37  -2.46
iter:   5 09:11:49  -115.372458  -3.97  -2.97
iter:   6 09:12:44  -115.360994c -4.42  -2.99
iter:   7 09:13:38  -115.355955c -4.74  -3.23
iter:   8 09:14:31  -115.355217c -4.97  -3.41
iter:   9 09:15:25  -115.354622c -5.31  -3.52
iter:  10 09:16:18  -115.355990c -5.52  -3.65
iter:  11 09:17:13  -115.354760c -5.82  -3.67
iter:  12 09:18:06  -115.354547c -6.11  -3.86
iter:  13 09:19:00  -115.354590c -6.06  -3.96
iter:  14 09:19:52  -115.354322c -6.56  -4.17c
iter:  15 09:20:46  -115.354373c -6.55  -4.17c
iter:  16 09:21:37  -115.354274c -7.05  -4.34c
iter:  17 09:22:33  -115.354407c -7.10  -4.36c
iter:  18 09:23:26  -115.354353c -7.13  -4.37c
iter:  19 09:24:22  -115.354322c -7.35  -4.58c
iter:  20 09:25:16  -115.354371c -7.93c -4.73c

Converged after 20 iterations.

Dipole moment: (-3.972125, -0.491233, 0.040848) |e|*Ang

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

Kinetic:       -195.836818
Potential:      +24.903933
External:        +0.000000
XC:             +59.630470
Entropy (-ST):   -2.232788
Local:           -2.935563
--------------------------
Free energy:   -116.470765
Extrapolated:  -115.354371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49357    1.29649
  0   299     -0.47815    1.22467
  0   300     -0.45446    1.10968
  0   301     -0.42642    0.96991

  1   298     -0.46246    1.14900
  1   299     -0.43735    1.02457
  1   300     -0.40163    0.84720
  1   301     -0.39427    0.81145


Fermi level: -0.43243

No gap

Forces in eV/Ang:
  0 Pd   -0.00450   -0.00984    0.00254
  1 Pd    0.00634    0.02389   -0.00478
  2 Pd   -0.01554    0.03272    0.02375
  3 Pd   -0.01453   -0.04219    0.03694
  4 Pd   -0.02908   -0.00311   -0.00787
  5 Au   -0.01213    0.06626    0.02296
  6 Pd   -0.01250    0.01313    0.02536
  7 Pd   -0.00557   -0.01581    0.01304
  8 Pd   -0.00533   -0.00198    0.02810
  9 Pd    0.00047    0.00908    0.02375
 10 Au   -0.00093    0.00114   -0.03403
 11 Pd    0.00869    0.00258   -0.00753
 12 Pd   -0.00476   -0.01969   -0.01034
 13 Pd    0.01142    0.00728   -0.01344
 14 Pd   -0.00058   -0.00164   -0.01517
 15 Pd    0.01031   -0.03951   -0.05386
 16 Pd    0.00255   -0.00711   -0.02095
 17 Au    0.01070    0.00979    0.02881
 18 Pd    0.01087   -0.00556    0.02329
 19 Pd    0.00500   -0.01870   -0.01836
 20 Pd    0.01010   -0.01169    0.00282
 21 Pd   -0.00976    0.00011   -0.01164
 22 Pd    0.03269    0.05614    0.00674
 23 Pd    0.00057   -0.00251   -0.00116
 24 Au    0.04510   -0.00986   -0.00868
 25 Pd   -0.01193    0.02011   -0.05480
 26 Pd    0.03335    0.01668    0.03566
 27 Pd   -0.00522    0.01645   -0.00349
 28 Pd    0.00849   -0.00038    0.02836
 29 Au   -0.00846   -0.00632    0.03221
 30 Au   -0.00045   -0.00424   -0.01842
 31 Au   -0.00589    0.00317   -0.03141
 32 Pd   -0.00029   -0.03082   -0.01846
 33 Pd   -0.01255    0.00637   -0.02712
 34 Pd    0.00606    0.00075   -0.01756
 35 Au   -0.00005   -0.02380    0.02499
 36 Pd   -0.01389   -0.02168   -0.01351
 37 Pd   -0.01112   -0.01968    0.00728
 38 Pd   -0.00771   -0.00221    0.00998
 39 Pd   -0.00301    0.00931    0.02187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005237    0.019006   10.019565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990551    1.971385   10.026945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971522    1.998926   11.995580    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982494   -0.013402   11.989310    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982930   -0.000504   14.018975    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976051    2.012051   13.998756    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970340    1.992743   16.048361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983890   -0.009599   16.044984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999637   -0.017770   18.014276    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989328    1.977119   18.004419    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.006018    3.990362    9.919665    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990444    6.049754   10.003064    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007450    6.022650   11.986996    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994208    4.025969   11.990394    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977553    4.008619   14.005844    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976292    6.014228   14.017318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992589    6.031442   16.036695    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995126    4.025354   16.053051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972644    4.029114   18.016527    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990310    6.040585   18.041310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.981774    0.020411   10.033154    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986250    1.971155   10.001640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.013603    2.014831   11.984930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996186    0.016292   11.995631    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.005485   -0.000122   14.016650    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999310    2.022315   14.033366    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014774    2.004977   16.059930    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992274    0.008342   16.054045    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987050   -0.019026   18.005589    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.984809    2.002477   18.144208    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.981929    3.990705    9.901921    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.984634    6.058544    9.916409    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.983131    6.006713   11.976140    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982859    3.995591   11.971116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011541    4.008028   14.005565    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997766    5.999423   14.005343    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998881    6.019202   16.047925    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982375    3.998575   16.039624    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.015478    4.028463   18.032080    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988124    6.011807   17.980350    ( 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 09:26:35  -115.517119  -3.03
iter:   2 09:27:29  -116.834498  -2.90  -2.59
iter:   3 09:28:22  -115.463578  -3.16  -2.14
iter:   4 09:29:16  -115.366893  -4.10  -2.72
iter:   5 09:29:55  -115.362578c -4.68  -3.30
iter:   6 09:30:35  -115.360813c -4.92  -3.41
iter:   7 09:31:14  -115.359514c -5.24  -3.60
iter:   8 09:31:54  -115.359476c -5.95  -3.76
iter:   9 09:32:32  -115.360299c -5.94  -3.85
iter:  10 09:33:11  -115.359421c -6.14  -3.83
iter:  11 09:33:49  -115.359547c -6.30  -3.84
iter:  12 09:34:27  -115.359514c -6.76  -4.22c
iter:  13 09:35:07  -115.359419c -6.71  -4.33c
iter:  14 09:35:44  -115.359387c -6.89  -4.53c
iter:  15 09:36:24  -115.359338c -7.38  -4.65c
iter:  16 09:37:01  -115.359453c -7.63c -4.68c

Converged after 16 iterations.

Dipole moment: (-3.873459, -0.148642, 0.040137) |e|*Ang

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

Kinetic:       -197.974746
Potential:      +26.698568
External:        +0.000000
XC:             +59.974659
Entropy (-ST):   -2.231596
Local:           -2.942135
--------------------------
Free energy:   -116.475251
Extrapolated:  -115.359453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49668    1.29803
  0   299     -0.48366    1.23762
  0   300     -0.45767    1.11181
  0   301     -0.42942    0.97106

  1   298     -0.46516    1.14864
  1   299     -0.44089    1.02839
  1   300     -0.40590    0.85447
  1   301     -0.39735    0.81292


Fermi level: -0.43521

No gap

Forces in eV/Ang:
  0 Pd   -0.00069   -0.00088    0.00789
  1 Pd    0.00485    0.00809    0.00048
  2 Pd   -0.00007    0.00719    0.00622
  3 Pd   -0.00018    0.00482    0.03019
  4 Pd    0.00001    0.01221   -0.00728
  5 Au    0.01101   -0.01080    0.01227
  6 Pd   -0.01003    0.00030    0.00978
  7 Pd    0.00218    0.00072   -0.00602
  8 Pd   -0.00724   -0.00251    0.02099
  9 Pd    0.00420    0.00917    0.03285
 10 Au    0.00018    0.00100   -0.01177
 11 Pd    0.00676    0.00009   -0.00979
 12 Pd   -0.00788   -0.01482    0.00224
 13 Pd    0.00004    0.00257   -0.01757
 14 Pd   -0.02126    0.01214   -0.00860
 15 Pd    0.01058   -0.01725   -0.03584
 16 Pd   -0.00407   -0.00731   -0.00603
 17 Au    0.00222    0.00851    0.02408
 18 Pd    0.00880   -0.00373    0.03019
 19 Pd    0.00449   -0.01825   -0.01249
 20 Pd    0.00195   -0.00252    0.00535
 21 Pd   -0.00375   -0.00253   -0.01142
 22 Pd    0.00012    0.00410    0.00707
 23 Pd    0.00274    0.00252   -0.01559
 24 Au   -0.01467    0.01893   -0.01367
 25 Pd   -0.00251    0.02159   -0.03913
 26 Pd    0.00945   -0.00353    0.01232
 27 Pd    0.00416    0.00693    0.00616
 28 Pd    0.00641   -0.00309    0.02811
 29 Au   -0.00353   -0.00509    0.00207
 30 Au   -0.00159    0.00002   -0.00284
 31 Au   -0.00429    0.00123   -0.01686
 32 Pd    0.00100   -0.00748   -0.00291
 33 Pd    0.00298    0.01366    0.00111
 34 Pd    0.01508    0.00693   -0.00742
 35 Au    0.00793   -0.03806    0.01861
 36 Pd   -0.00339   -0.00912    0.00020
 37 Pd    0.00006   -0.00116    0.00609
 38 Pd   -0.00758   -0.00063    0.02170
 39 Pd   -0.00488    0.00752    0.02495

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.994    18.994   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.282    81.282   1.5% ||
Hamiltonian:                                12.859     0.086   0.0% |
 Atomic:                                     2.976     2.240   0.0% |
  XC Correction:                             0.736     0.736   0.0% |
 Calculate atomic Hamiltonians:              6.639     6.639   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.103     3.103   0.1% |
LCAO initialization:                        82.389     0.423   0.0% |
 LCAO eigensolver:                           7.111     0.005   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.059     0.059   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.536     0.536   0.0% |
  Potential matrix:                          6.375     6.375   0.1% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                              73.258    73.258   1.4% ||
 Set positions (LCAO WFS):                   1.597     0.365   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.902     0.902   0.0% |
  ST tci:                                    0.257     0.257   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.628     0.628   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                                5049.099   257.559   4.9% |-|
 Davidson:                                4147.470   828.618  15.7% |-----|
  Apply H:                                 412.489   401.437   7.6% |--|
   HMM T:                                   11.052    11.052   0.2% |
  Subspace diag:                           732.657     0.036   0.0% |
   calc_h_matrix:                          538.854   115.324   2.2% ||
    Apply H:                               423.531   411.014   7.8% |--|
     HMM T:                                 12.517    12.517   0.2% |
   diagonalize:                             12.642    12.642   0.2% |
   rotate_psi:                             181.125   181.125   3.4% ||
  calc. matrices:                         1500.664   686.690  13.0% |----|
   Apply H:                                813.975   791.756  15.0% |-----|
    HMM T:                                  22.219    22.219   0.4% |
  diagonalize:                             348.936   348.936   6.6% |--|
  rotate_psi:                              324.106   324.106   6.1% |-|
 Density:                                  401.640     0.007   0.0% |
  Atomic density matrices:                   1.980     1.980   0.0% |
  Mix:                                     153.994   153.994   2.9% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          245.569   245.562   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              224.154     1.646   0.0% |
  Atomic:                                   39.322    24.086   0.5% |
   XC Correction:                           15.235    15.235   0.3% |
  Calculate atomic Hamiltonians:           122.634   122.634   2.3% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   0.913     0.913   0.0% |
  XC 3D grid:                               59.609    59.609   1.1% |
 Orthonormalize:                            18.276     0.003   0.0% |
  calc_s_matrix:                             2.850     2.850   0.1% |
  inverse-cholesky:                          0.275     0.275   0.0% |
  projections:                              10.330    10.330   0.2% |
  rotate_psi_s:                              4.818     4.818   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.621    31.621   0.6% |
-------------------------------------------------------------------
Total:                                              5276.920 100.0%

Memory usage: 1021.55 MiB
Date: Mon Mar 27 09:37:14 2023
