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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 08:04:19 2023
Arch:   x86_64
Pid:    87684
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: -8145073.452994

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: 183.61 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Au     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 Au     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 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 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 Pd     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 Au     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 Au     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 08:06:20  -150.675692
iter:   2 08:07:03  -143.210400  -1.26  -1.20
iter:   3 08:07:46  -155.343942  -1.43  -1.26
iter:   4 08:08:28  -135.086528  -1.49  -1.21
iter:   5 08:09:11  -126.720928  -0.59  -1.32
iter:   6 08:09:52  -121.508235  -1.66  -1.68
iter:   7 08:10:34  -118.717752  -2.14  -1.79
iter:   8 08:11:17  -119.138147  -1.77  -1.83
iter:   9 08:11:59  -117.077784  -2.39  -1.90
iter:  10 08:12:40  -116.520531  -2.50  -1.99
iter:  11 08:13:23  -116.217446  -2.71  -2.06
iter:  12 08:14:04  -115.951183  -3.25  -2.22
iter:  13 08:14:47  -115.782157  -3.04  -2.35
iter:  14 08:15:29  -115.740308c -3.19  -2.57
iter:  15 08:16:09  -115.702107c -3.73  -2.73
iter:  16 08:16:46  -115.696291c -4.35  -2.91
iter:  17 08:17:24  -115.687536c -4.06  -2.95
iter:  18 08:18:07  -115.688884c -4.43  -3.16
iter:  19 08:18:49  -115.687148c -5.00  -3.25
iter:  20 08:19:24  -115.686329c -5.39  -3.42
iter:  21 08:20:05  -115.685688c -5.39  -3.53
iter:  22 08:20:44  -115.685545c -5.81  -3.57
iter:  23 08:21:26  -115.685436c -5.96  -3.61
iter:  24 08:22:06  -115.685427c -5.91  -3.65
iter:  25 08:22:45  -115.685455c -6.53  -3.68
iter:  26 08:23:26  -115.685325c -6.26  -3.74
iter:  27 08:24:06  -115.685116c -6.30  -3.71
iter:  28 08:24:47  -115.685158c -6.70  -3.84
iter:  29 08:25:27  -115.685244c -6.09  -3.88
iter:  30 08:26:07  -115.685301c -6.71  -4.11c
iter:  31 08:26:48  -115.685300c -6.83  -4.15c
iter:  32 08:27:28  -115.685390c -6.60  -4.13c
iter:  33 08:28:12  -115.685353c -6.99  -4.21c
iter:  34 08:28:53  -115.685309c -7.24  -4.38c
iter:  35 08:29:35  -115.685227c -7.18  -4.48c
iter:  36 08:30:19  -115.685210c -7.80c -4.59c

Converged after 36 iterations.

Dipole moment: (-4.028215, 0.082065, 0.034202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.162077
Potential:      +16.890147
External:        +0.000000
XC:             +62.866702
Entropy (-ST):   -2.314435
Local:           -3.122765
--------------------------
Free energy:   -116.842428
Extrapolated:  -115.685210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53307    1.46682
  0   301     -0.49731    1.31596
  0   302     -0.47995    1.23586
  0   303     -0.45335    1.10694

  1   300     -0.47457    1.21027
  1   301     -0.44524    1.06673
  1   302     -0.43487    1.01497
  1   303     -0.37521    0.72403


Fermi level: -0.43188

No gap

Forces in eV/Ang:
  0 Pd   -0.10379    0.09274    0.16579
  1 Pd    0.00303    0.02464    0.16136
  2 Pd    0.10911   -0.16943   -0.05009
  3 Pd   -0.01942    0.15409    0.07309
  4 Au    0.17625    0.17602    0.02820
  5 Pd    0.12764    0.13647    0.03376
  6 Pd   -0.01056    0.11188    0.19558
  7 Pd    0.10846    0.00218    0.18224
  8 Pd    0.00189   -0.00640   -0.20302
  9 Pd   -0.08509   -0.08316   -0.20818
 10 Au    0.05927   -0.12048   -0.49136
 11 Au   -0.00216   -0.01306   -0.35208
 12 Pd    0.08638    0.16024   -0.06696
 13 Pd    0.13351   -0.15290    0.20049
 14 Pd    0.28213   -0.13101    0.14057
 15 Pd    0.14487   -0.15207    0.03364
 16 Pd    0.10783   -0.10775    0.34046
 17 Pd   -0.16629   -0.00280   -0.04431
 18 Pd    0.01303    0.00256   -0.24085
 19 Pd   -0.08340    0.08036   -0.18591
 20 Au    0.12637    0.11917   -0.32459
 21 Pd    0.00007   -0.10318    0.02261
 22 Pd   -0.11087    0.02397    0.08350
 23 Pd    0.04624    0.11816   -0.18576
 24 Pd   -0.13906    0.13521   -0.00562
 25 Pd   -0.14271    0.01201    0.13712
 26 Pd    0.01275   -0.16623   -0.06264
 27 Pd   -0.10047    0.10699    0.34207
 28 Pd   -0.00067   -0.00492   -0.23674
 29 Pd    0.07942   -0.08362   -0.19200
 30 Pd   -0.03886   -0.08699    0.07718
 31 Pd   -0.00395    0.11681   -0.00895
 32 Pd   -0.09925   -0.02210    0.06229
 33 Au   -0.20468   -0.17363   -0.10634
 34 Pd   -0.25135   -0.12511    0.15521
 35 Au   -0.17989   -0.01213    0.18767
 36 Pd   -0.11389    0.17092    0.07932
 37 Pd    0.16979   -0.12190    0.11168
 38 Au   -0.00638    0.00630    0.28779
 39 Pd    0.08632    0.08819   -0.16963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977830    0.009274   10.016579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993959    2.007911   10.016136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999120    1.988505   12.000438    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991714    0.015409   12.012757    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005834    0.017602   14.013715    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006421    2.019094   14.014271    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987153    2.016636   16.035900    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004502    0.000218   16.034566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988398   -0.000640   18.001487    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985148    1.997132   18.000971    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.994136    3.998846    9.950864    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993440    6.015036    9.964792    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996847    6.032366   11.998751    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007007    3.995604   12.025496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016422    3.997794   14.024952    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008143    6.001135   14.014259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998992    6.005567   16.050388    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977027    4.010615   16.011911    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989512    4.011151   17.997705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985317    6.024378   18.003199    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.011740    0.011917    9.967541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982768    1.995130   10.002261    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988017    2.007845   12.013797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.987386    0.011816   11.986871    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985198    0.013521   14.010332    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968490    2.006648   14.024607    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000379    1.988824   16.010078    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972715    0.010699   16.050549    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999036   -0.000492   17.998116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990704    1.997085   18.002590    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.995218    4.002195   10.007718    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982366    6.028023    9.999105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989179    6.014133   12.011677    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.962293    3.993531   11.994813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973969    3.998384   14.026416    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.964772    6.015129   14.029662    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987715    6.033434   16.024274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.999740    3.998705   16.027510    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.998466    4.011525   18.050568    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991394    6.025161   18.004827    ( 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 08:31:26  -125.916313  -1.62
iter:   2 08:32:11  -181.810066  -0.98  -1.73
iter:   3 08:32:55  -122.922358  -1.67  -1.33
iter:   4 08:33:38  -116.456647  -2.09  -1.90
iter:   5 08:34:21  -115.923286  -2.72  -2.34
iter:   6 08:35:04  -115.857542  -3.27  -2.60
iter:   7 08:35:50  -115.889291c -3.79  -2.76
iter:   8 08:36:35  -115.829665c -4.13  -2.64
iter:   9 08:37:18  -115.819478c -3.89  -2.90
iter:  10 08:38:03  -115.817403c -4.49  -3.07
iter:  11 08:38:47  -115.813587c -4.89  -3.15
iter:  12 08:39:31  -115.812774c -4.80  -3.29
iter:  13 08:40:15  -115.814071c -5.10  -3.44
iter:  14 08:40:59  -115.817147c -5.16  -3.42
iter:  15 08:41:44  -115.812846c -5.53  -3.33
iter:  16 08:42:28  -115.812406c -5.70  -3.70
iter:  17 08:43:11  -115.812386c -5.65  -3.88
iter:  18 08:43:56  -115.812195c -6.14  -3.87
iter:  19 08:44:36  -115.812149c -6.44  -4.00c
iter:  20 08:45:18  -115.812112c -6.10  -4.10c
iter:  21 08:45:57  -115.812038c -6.83  -3.95
iter:  22 08:46:37  -115.812030c -7.08  -4.33c
iter:  23 08:47:15  -115.812054c -7.21  -4.38c
iter:  24 08:47:56  -115.812107c -6.95  -4.45c
iter:  25 08:48:38  -115.812103c -7.44c -4.67c

Converged after 25 iterations.

Dipole moment: (-4.872236, -4.001110, 0.037852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -193.741278
Potential:      +19.053180
External:        +0.000000
XC:             +63.175699
Entropy (-ST):   -2.325863
Local:           -3.136772
--------------------------
Free energy:   -116.975034
Extrapolated:  -115.812103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53428    1.45445
  0   301     -0.49684    1.29414
  0   302     -0.48685    1.24787
  0   303     -0.45504    1.09385

  1   300     -0.47783    1.20510
  1   301     -0.44257    1.03176
  1   302     -0.43748    1.00633
  1   303     -0.38791    0.76305


Fermi level: -0.43622

No gap

Forces in eV/Ang:
  0 Pd   -0.01140    0.04416    0.03894
  1 Pd    0.02451    0.00626    0.06010
  2 Pd   -0.01375    0.09396   -0.00785
  3 Pd    0.10404   -0.03825   -0.06034
  4 Au   -0.01961   -0.03050    0.19445
  5 Pd    0.01477   -0.00837    0.11533
  6 Pd    0.01743   -0.04313   -0.00218
  7 Pd   -0.02867    0.01739   -0.02670
  8 Pd    0.02059    0.01328   -0.05408
  9 Pd   -0.00955   -0.01570   -0.09071
 10 Au    0.01275   -0.03854   -0.17987
 11 Au    0.01666    0.01042   -0.14810
 12 Pd    0.00942   -0.09005   -0.00664
 13 Pd   -0.07522    0.03170   -0.04892
 14 Pd   -0.02935   -0.00114   -0.05984
 15 Pd   -0.00072    0.01702    0.03641
 16 Pd   -0.00112    0.05645   -0.04141
 17 Pd    0.06818   -0.01945    0.08825
 18 Pd    0.02715   -0.01606   -0.02756
 19 Pd   -0.00744    0.01427   -0.03093
 20 Au   -0.00746    0.03550   -0.16988
 21 Pd    0.01099   -0.02229   -0.03755
 22 Pd   -0.01885   -0.08976    0.01399
 23 Pd   -0.04864    0.00700    0.05414
 24 Pd   -0.02571    0.02017   -0.03106
 25 Pd   -0.00675   -0.00594    0.05481
 26 Pd   -0.02068    0.04729    0.05141
 27 Pd    0.04887   -0.00298   -0.01259
 28 Pd   -0.02111    0.01243   -0.03075
 29 Pd    0.00836   -0.01288   -0.03003
 30 Pd   -0.06291   -0.04294    0.01306
 31 Pd    0.00651    0.01573    0.02882
 32 Pd   -0.06346    0.07958   -0.03836
 33 Au    0.12397    0.01047    0.03016
 34 Pd    0.00726   -0.01347    0.18008
 35 Au    0.04902    0.00567    0.06828
 36 Pd   -0.03000   -0.04080    0.06010
 37 Pd   -0.05127   -0.01151    0.02714
 38 Au   -0.02058   -0.01059    0.08839
 39 Pd    0.01224    0.01590   -0.06806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974892    0.015576   10.023516    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996661    2.008994   10.025290    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999425    1.995889   11.998766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002653    0.013802   12.007429    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006608    0.017193   14.035218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010116    2.020431   14.027306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988866    2.013807   16.038877    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003182    0.002135   16.034671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990657    0.000692   17.992300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982716    1.994066   17.987736    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.996490    3.992696    9.923328    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.995208    6.015948    9.942982    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999286    6.025255   11.996932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001062    3.996522   12.023496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017881    3.995518   14.020786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010445    6.000477   14.018751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000643    6.009906   16.051501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981673    4.008464   16.020732    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992664    4.009455   17.990765    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983141    6.027243   17.996798    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.013010    0.017717    9.943826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983959    1.991022    9.998570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984155    1.998526   12.016683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982883    0.014514   11.989677    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980131    0.017925   14.006879    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.965416    2.006203   14.032791    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998350    1.991209   16.014613    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976352    0.012134   16.054807    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996741    0.000772   17.990899    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992913    1.994318   17.996186    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987773    3.996119   10.010399    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983006    6.031645   10.002076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.980682    6.022380   12.008550    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.972345    3.991812   11.996329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970625    3.994871   14.048452    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.967121    6.015544   14.040133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982598    6.031828   16.032081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996982    3.995457   16.032282    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.996133    4.010482   18.064861    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994136    6.028331   17.994675    ( 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 08:49:43  -119.135542  -2.34
iter:   2 08:50:27  -149.405886  -1.41  -1.95
iter:   3 08:51:12  -118.979850  -2.06  -1.49
iter:   4 08:51:54  -115.987307  -2.50  -2.05
iter:   5 08:52:38  -115.861169  -3.30  -2.67
iter:   6 08:53:21  -115.852957c -4.04  -2.96
iter:   7 08:54:03  -115.846782c -4.42  -3.03
iter:   8 08:54:48  -115.850067c -4.42  -3.19
iter:   9 08:55:29  -115.838978c -4.82  -3.08
iter:  10 08:56:14  -115.838485c -5.38  -3.50
iter:  11 08:56:56  -115.838629c -5.36  -3.60
iter:  12 08:57:38  -115.838521c -5.69  -3.60
iter:  13 08:58:23  -115.838245c -5.67  -3.73
iter:  14 08:59:06  -115.838084c -6.20  -3.87
iter:  15 08:59:48  -115.837860c -6.01  -3.96
iter:  16 09:00:33  -115.837728c -6.57  -4.24c
iter:  17 09:01:14  -115.837726c -6.91  -4.20c
iter:  18 09:01:59  -115.837710c -7.26  -4.39c
iter:  19 09:02:43  -115.837776c -7.07  -4.40c
iter:  20 09:03:25  -115.837761c -7.27  -4.40c
iter:  21 09:04:11  -115.837763c -7.54c -4.61c

Converged after 21 iterations.

Dipole moment: (-5.048785, -5.051693, 0.041196) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -194.627608
Potential:      +19.747671
External:        +0.000000
XC:             +63.339067
Entropy (-ST):   -2.324523
Local:           -3.134632
--------------------------
Free energy:   -117.000024
Extrapolated:  -115.837763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53550    1.44922
  0   301     -0.49897    1.29231
  0   302     -0.48840    1.24324
  0   303     -0.45534    1.08276

  1   300     -0.47907    1.19889
  1   301     -0.44421    1.02726
  1   302     -0.43742    0.99334
  1   303     -0.39505    0.78489


Fermi level: -0.43875

No gap

Forces in eV/Ang:
  0 Pd    0.01678    0.00610    0.05230
  1 Pd    0.01189   -0.00489    0.02025
  2 Pd   -0.00264    0.00248    0.05177
  3 Pd   -0.03319   -0.05184   -0.01824
  4 Au   -0.00180   -0.01532   -0.05109
  5 Pd   -0.03536   -0.01634    0.01719
  6 Pd   -0.00557    0.02415   -0.03499
  7 Pd    0.02069   -0.01018   -0.03394
  8 Pd    0.01834    0.00621    0.01516
  9 Pd    0.00747   -0.00556   -0.00685
 10 Au   -0.00152    0.00123   -0.09985
 11 Au   -0.00880    0.01312   -0.07768
 12 Pd    0.02323   -0.01583   -0.00829
 13 Pd   -0.01724    0.05129   -0.03118
 14 Pd   -0.02480    0.01139    0.01298
 15 Pd   -0.01618    0.01073    0.00909
 16 Pd    0.00277   -0.02720   -0.05702
 17 Pd    0.01048    0.01471    0.05190
 18 Pd    0.01127   -0.00411   -0.00185
 19 Pd   -0.00237    0.00518    0.01472
 20 Au   -0.00284    0.00379   -0.10989
 21 Pd   -0.00354    0.01488   -0.00575
 22 Pd    0.03459    0.01980    0.01313
 23 Pd   -0.00479   -0.02159    0.07253
 24 Pd    0.02369   -0.03569    0.03607
 25 Pd    0.01197   -0.00062    0.00576
 26 Pd    0.01299    0.01362    0.06442
 27 Pd   -0.02725   -0.01042   -0.05123
 28 Pd   -0.01364    0.01137    0.00375
 29 Pd   -0.00726    0.00591    0.01198
 30 Pd   -0.01161   -0.01642    0.05806
 31 Pd   -0.00133   -0.01119    0.05120
 32 Pd    0.01064   -0.01143   -0.02234
 33 Au   -0.00835    0.03323    0.01647
 34 Pd    0.05169    0.03682   -0.00762
 35 Au   -0.01077   -0.00847   -0.01656
 36 Pd    0.01154   -0.01809    0.02026
 37 Pd   -0.02323    0.01304    0.02052
 38 Au    0.00011   -0.00630    0.06924
 39 Pd   -0.00258   -0.00862   -0.02514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975667    0.018487   10.032416    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998887    2.008813   10.030982    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999594    1.997730   12.004301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001802    0.007677   12.003950    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007258    0.015877   14.035485    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007421    2.019358   14.033301    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988662    2.016282   16.036263    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005670    0.001484   16.031295    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993523    0.001803   17.990693    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982591    1.992201   17.982288    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.997212    3.990608    9.901520    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994662    6.017740    9.926013    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003098    6.021860   11.995164    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997741    4.002383   12.019902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016360    3.995742   14.021635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009705    6.001018   14.021277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001848    6.007522   16.046228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983683    4.009589   16.029372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.994984    4.008476   17.987639    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981918    6.028993   17.996015    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.013500    0.020300    9.922539    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983882    1.991230    9.996883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986770    1.998262   12.019403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981159    0.013145   11.998518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980984    0.015426   14.010173    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.965432    2.006042   14.036373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999361    1.992936   16.023433    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973785    0.011693   16.051154    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.994432    0.002487   17.988377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992977    1.993913   17.995051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984062    3.992058   10.018424    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983018    6.031787   10.009050    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.979112    6.023341   12.005183    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.973540    3.994661   11.998361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.974930    3.997803   14.054546    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.965864    6.014605   14.041891    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982071    6.029810   16.037080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994007    3.995627   16.036543    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.995442    4.009444   18.078388    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994943    6.028544   17.988077    ( 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 09:05:14  -116.447476  -2.94
iter:   2 09:06:01  -127.137292  -2.06  -2.29
iter:   3 09:06:45  -116.352383  -2.59  -1.73
iter:   4 09:07:30  -115.864967  -3.23  -2.39
iter:   5 09:08:16  -115.853133  -3.94  -3.08
iter:   6 09:09:01  -115.850316c -4.93  -3.26
iter:   7 09:09:49  -115.848932c -5.00  -3.43
iter:   8 09:10:33  -115.849008c -5.30  -3.63
iter:   9 09:11:30  -115.848468c -5.72  -3.71
iter:  10 09:12:21  -115.848350c -6.11  -3.88
iter:  11 09:13:17  -115.848237c -6.13  -3.96
iter:  12 09:14:02  -115.848125c -6.22  -3.99
iter:  13 09:14:49  -115.848123c -6.57  -4.11c
iter:  14 09:15:35  -115.848065c -7.03  -4.36c
iter:  15 09:16:20  -115.848099c -6.71  -4.20c
iter:  16 09:17:06  -115.848060c -7.15  -4.46c
iter:  17 09:17:53  -115.848066c -7.49c -4.58c

Converged after 17 iterations.

Dipole moment: (-5.112386, -4.854630, 0.044349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.602687
Potential:      +20.533105
External:        +0.000000
XC:             +63.504523
Entropy (-ST):   -2.322991
Local:           -3.121511
--------------------------
Free energy:   -117.009562
Extrapolated:  -115.848066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53863    1.44940
  0   301     -0.50358    1.29924
  0   302     -0.48948    1.23379
  0   303     -0.45837    1.08246

  1   300     -0.48162    1.19633
  1   301     -0.44743    1.02797
  1   302     -0.43981    0.98987
  1   303     -0.40071    0.79722


Fermi level: -0.44184

No gap

Forces in eV/Ang:
  0 Pd   -0.00315    0.00513    0.02226
  1 Pd   -0.00240   -0.00559    0.00536
  2 Pd   -0.00576    0.02180    0.01287
  3 Pd    0.01340   -0.01471   -0.00305
  4 Au   -0.00448   -0.01712   -0.05393
  5 Pd    0.01652    0.01374   -0.02107
  6 Pd   -0.01375    0.00154   -0.01656
  7 Pd    0.00044   -0.01132   -0.01586
  8 Pd    0.00240   -0.00074   -0.00222
  9 Pd   -0.00143   -0.00666    0.02266
 10 Au   -0.01312   -0.00319   -0.03162
 11 Au   -0.00460    0.00684   -0.04607
 12 Pd    0.00871   -0.01966   -0.01506
 13 Pd   -0.00874    0.01593    0.00013
 14 Pd   -0.00415    0.01313    0.02022
 15 Pd    0.00650   -0.01275    0.00388
 16 Pd   -0.00256   -0.00741   -0.02068
 17 Pd    0.01885    0.00941   -0.00255
 18 Pd   -0.00234    0.00157    0.01512
 19 Pd   -0.00447    0.00826    0.02320
 20 Au    0.01017   -0.00045   -0.03170
 21 Pd    0.00436    0.01268    0.01364
 22 Pd    0.00399   -0.00589    0.01974
 23 Pd   -0.02141   -0.00466    0.00382
 24 Pd   -0.00283   -0.00952    0.01934
 25 Pd   -0.00057    0.01116    0.00207
 26 Pd    0.00564    0.01974    0.00709
 27 Pd    0.00067   -0.00347   -0.01846
 28 Pd   -0.00245   -0.00179    0.02138
 29 Pd    0.00657   -0.00236    0.01843
 30 Pd    0.00377   -0.00265    0.01998
 31 Pd    0.00051   -0.00342    0.02093
 32 Pd   -0.00359    0.00700   -0.02144
 33 Au    0.01247    0.00270   -0.00904
 34 Pd   -0.00778    0.00337   -0.03418
 35 Au   -0.00209   -0.00995   -0.02290
 36 Pd    0.00765   -0.01972    0.01217
 37 Pd   -0.01265    0.00886    0.01416
 38 Au    0.00367    0.00404    0.05123
 39 Pd    0.00469   -0.00096   -0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975021    0.020804   10.038973    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999470    2.008115   10.034487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998964    2.001968   12.007442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004630    0.003853   12.002033    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007061    0.013213   14.030305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009525    2.021275   14.033455    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986837    2.016993   16.033701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006391   -0.000088   16.028292    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994914    0.002148   17.988734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982008    1.990323   17.982322    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.995874    3.988786    9.887465    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994049    6.019297    9.912031    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005746    6.017509   11.992277    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995055    4.006233   12.018887    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015776    3.997287   14.024412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010806    5.999151   14.023054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002108    6.006175   16.042273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.987257    4.010997   16.032352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995660    4.008241   17.987912    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980626    6.031040   17.998199    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.015333    0.021707    9.909194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984606    1.992535    9.997959    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987540    1.996364   12.023350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977205    0.012509   12.001665    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980139    0.013988   14.013448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.964885    2.007537   14.038693    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000232    1.996310   16.027343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973459    0.011337   16.048311    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.993187    0.002849   17.989679    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.994240    1.993084   17.996457    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.982706    3.989799   10.023865    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983160    6.031849   10.014279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977145    6.025477   12.000929    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.976536    3.995488   11.997717    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.974433    3.998600   14.053973    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.965299    6.012970   14.040468    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982338    6.026446   16.041128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991247    3.996456   16.040367    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.995506    4.009617   18.091253    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996214    6.028897   17.984641    ( 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 09:19:02  -115.859818  -3.37
iter:   2 09:19:49  -115.900374  -4.13  -3.24
iter:   3 09:20:33  -115.859446c -4.44  -2.83
iter:   4 09:21:22  -115.853111c -5.18  -3.25
iter:   5 09:22:08  -115.852608c -5.51  -3.62
iter:   6 09:22:54  -115.852133c -5.57  -3.70
iter:   7 09:23:41  -115.851963c -5.81  -3.87
iter:   8 09:24:26  -115.851952c -6.09  -4.00
iter:   9 09:25:14  -115.852423c -6.29  -4.12c
iter:  10 09:26:00  -115.851989c -6.54  -3.94
iter:  11 09:26:45  -115.852038c -6.72  -4.22c
iter:  12 09:27:32  -115.852028c -7.04  -4.44c
iter:  13 09:28:17  -115.851989c -7.08  -4.55c
iter:  14 09:29:01  -115.851972c -7.37  -4.71c
iter:  15 09:29:47  -115.851948c -7.67c -4.77c

Converged after 15 iterations.

Dipole moment: (-5.139057, -4.572406, 0.045434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -196.678071
Potential:      +21.435520
External:        +0.000000
XC:             +63.679768
Entropy (-ST):   -2.322227
Local:           -3.128052
--------------------------
Free energy:   -117.013062
Extrapolated:  -115.851948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54090    1.44976
  0   301     -0.50702    1.30498
  0   302     -0.49076    1.22952
  0   303     -0.45988    1.07913

  1   300     -0.48417    1.19809
  1   301     -0.44971    1.02845
  1   302     -0.44176    0.98868
  1   303     -0.40484    0.80657


Fermi level: -0.44402

No gap

Forces in eV/Ang:
  0 Pd   -0.00408    0.00095    0.01862
  1 Pd   -0.00402   -0.00320    0.00941
  2 Pd    0.00619    0.00498    0.00437
  3 Pd    0.00686   -0.00303   -0.00400
  4 Au    0.00636    0.00033   -0.03845
  5 Pd   -0.00461   -0.00045   -0.01818
  6 Pd    0.00632   -0.00428   -0.01436
  7 Pd   -0.00589    0.00193   -0.01040
  8 Pd   -0.00396   -0.00438   -0.00716
  9 Pd   -0.00300    0.00006    0.01545
 10 Au   -0.00150    0.00184    0.00633
 11 Au   -0.00413    0.00070   -0.01173
 12 Pd    0.01226   -0.00488   -0.01641
 13 Pd   -0.00402    0.00492   -0.01154
 14 Pd    0.00520    0.00553    0.00994
 15 Pd    0.00607   -0.00474   -0.01078
 16 Pd    0.00052   -0.00037   -0.00369
 17 Pd    0.00639   -0.00320    0.00381
 18 Pd   -0.00040    0.00317    0.00896
 19 Pd   -0.00439    0.00133    0.01601
 20 Au    0.00789    0.00142    0.01176
 21 Pd   -0.00226    0.00310    0.01776
 22 Pd    0.00009   -0.00418   -0.00202
 23 Pd   -0.01239    0.00264   -0.00927
 24 Pd    0.00153   -0.00822    0.00790
 25 Pd   -0.00241    0.00584   -0.00789
 26 Pd   -0.00019    0.00860    0.00203
 27 Pd   -0.00107   -0.00275   -0.00976
 28 Pd    0.00489   -0.00361    0.01124
 29 Pd    0.00377   -0.00333    0.01479
 30 Pd    0.00282    0.00300    0.00975
 31 Pd   -0.00009    0.00072    0.00197
 32 Pd   -0.00602    0.00120   -0.01412
 33 Au   -0.00093   -0.00435   -0.00455
 34 Pd    0.00258    0.00671   -0.03503
 35 Au   -0.01257   -0.00763   -0.01987
 36 Pd    0.00938   -0.00992    0.00323
 37 Pd   -0.01056    0.00550    0.00452
 38 Au    0.00151    0.00388    0.03053
 39 Pd    0.00575    0.00312    0.01228

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.012    14.012   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.739    72.739   1.4% ||
Hamiltonian:                                10.579     0.069   0.0% |
 Atomic:                                     1.489     0.786   0.0% |
  XC Correction:                             0.703     0.703   0.0% |
 Calculate atomic Hamiltonians:              6.097     6.097   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 2.878     2.878   0.1% |
LCAO initialization:                        68.853     0.385   0.0% |
 LCAO eigensolver:                           6.270     0.003   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.387     0.387   0.0% |
  Potential matrix:                          5.746     5.746   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              60.869    60.869   1.2% |
 Set positions (LCAO WFS):                   1.329     0.297   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.730     0.730   0.0% |
  ST tci:                                    0.232     0.232   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.700     0.700   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4947.849   190.341   3.7% ||
 Davidson:                                4132.315   818.383  15.9% |-----|
  Apply H:                                 421.815   413.008   8.0% |--|
   HMM T:                                    8.807     8.807   0.2% |
  Subspace diag:                           719.260     0.033   0.0% |
   calc_h_matrix:                          532.264   107.285   2.1% ||
    Apply H:                               424.979   415.773   8.1% |--|
     HMM T:                                  9.206     9.206   0.2% |
   diagonalize:                             17.265    17.265   0.3% |
   rotate_psi:                             169.698   169.698   3.3% ||
  calc. matrices:                         1522.514   682.131  13.3% |----|
   Apply H:                                840.383   822.849  16.0% |-----|
    HMM T:                                  17.534    17.534   0.3% |
  diagonalize:                             333.397   333.397   6.5% |--|
  rotate_psi:                              316.946   316.946   6.2% |-|
 Density:                                  384.239     0.007   0.0% |
  Atomic density matrices:                   1.812     1.812   0.0% |
  Mix:                                     155.658   155.658   3.0% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          226.666   226.659   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              226.308     1.258   0.0% |
  Atomic:                                   33.771    18.243   0.4% |
   XC Correction:                           15.528    15.528   0.3% |
  Calculate atomic Hamiltonians:           126.528   126.528   2.5% ||
  Communicate:                               0.036     0.036   0.0% |
  Poisson:                                   0.930     0.930   0.0% |
  XC 3D grid:                               63.786    63.786   1.2% |
 Orthonormalize:                            14.645     0.003   0.0% |
  calc_s_matrix:                             2.285     2.285   0.0% |
  inverse-cholesky:                          0.305     0.305   0.0% |
  projections:                               8.153     8.153   0.2% |
  rotate_psi_s:                              3.899     3.899   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.884    28.884   0.6% |
-------------------------------------------------------------------
Total:                                              5143.644 100.0%

Memory usage: 1010.75 MiB
Date: Mon Mar 27 09:30:02 2023
