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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 08:59:42 2023
Arch:   x86_64
Pid:    81603
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: 182.63 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Au     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   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 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 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 09:01:52  -148.652152
iter:   2 09:02:38  -138.598997  -1.29  -1.20
iter:   3 09:03:24  -134.679655  -1.50  -1.27
iter:   4 09:04:11  -175.838810  -0.73  -1.31
iter:   5 09:04:56  -129.051854  -0.82  -1.25
iter:   6 09:05:42  -119.103873  -1.73  -1.73
iter:   7 09:06:28  -117.516880  -2.20  -1.81
iter:   8 09:07:15  -117.949117  -1.78  -1.86
iter:   9 09:08:01  -115.341446  -2.67  -1.86
iter:  10 09:08:49  -115.258165  -2.84  -2.05
iter:  11 09:09:34  -115.142315c -2.71  -2.11
iter:  12 09:10:21  -114.978903c -3.30  -2.20
iter:  13 09:11:06  -114.908841c -3.26  -2.28
iter:  14 09:11:58  -114.844826c -3.36  -2.36
iter:  15 09:12:46  -114.704693c -3.01  -2.49
iter:  16 09:13:35  -114.693318c -3.79  -2.80
iter:  17 09:14:24  -114.687938c -4.13  -2.93
iter:  18 09:15:13  -114.689348c -4.44  -3.09
iter:  19 09:16:02  -114.684597c -4.63  -3.09
iter:  20 09:16:50  -114.683472c -5.08  -3.39
iter:  21 09:17:39  -114.683250c -5.22  -3.54
iter:  22 09:18:27  -114.683689c -5.88  -3.60
iter:  23 09:19:14  -114.683053c -5.75  -3.60
iter:  24 09:19:55  -114.683122c -6.23  -3.73
iter:  25 09:20:42  -114.683283c -6.10  -3.81
iter:  26 09:21:30  -114.683056c -6.38  -3.91
iter:  27 09:22:18  -114.683031c -6.82  -4.25c
iter:  28 09:23:07  -114.682951c -6.93  -4.31c
iter:  29 09:23:55  -114.682971c -7.23  -4.47c
iter:  30 09:24:44  -114.682918c -7.58c -4.44c

Converged after 30 iterations.

Dipole moment: (-3.851592, 0.011433, -0.012294) |e|*Ang

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

Kinetic:       -180.207297
Potential:      +12.217852
External:        +0.000000
XC:             +57.333972
Entropy (-ST):   -2.209056
Local:           -2.922917
--------------------------
Free energy:   -115.787446
Extrapolated:  -114.682918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49609    1.44703
  0   299     -0.46446    1.31208
  0   300     -0.41875    1.09400
  0   301     -0.39715    0.98631

  1   298     -0.42700    1.13473
  1   299     -0.40930    1.04702
  1   300     -0.39569    0.97899
  1   301     -0.36769    0.84037


Fermi level: -0.39989

No gap

Forces in eV/Ang:
  0 Pd   -0.00604    0.13680    0.11466
  1 Pd    0.07795   -0.08259    0.14911
  2 Pd   -0.00230   -0.29563   -0.09464
  3 Pd    0.13199    0.01103   -0.19573
  4 Pd   -0.11359    0.00005    0.11157
  5 Au   -0.19172   -0.35391   -0.20428
  6 Pd   -0.39886   -0.28954   -0.03731
  7 Pd    0.01816   -0.27093    0.06075
  8 Pd   -0.07998   -0.08042   -0.19821
  9 Au    0.11870   -0.30389    0.53829
 10 Au    0.17168   -0.17849   -0.64639
 11 Pd    0.19655    0.07172    0.03708
 12 Au    0.17582    0.39539    0.05837
 13 Pd    0.17382    0.00428   -0.24746
 14 Pd   -0.13453    0.00257    0.13098
 15 Pd   -0.01512    0.26857   -0.00307
 16 Pd   -0.12674    0.29106   -0.03134
 17 Au    0.05533    0.37895    0.10245
 18 Au   -0.30299    0.10584    0.48935
 19 Pd    0.07649    0.19696   -0.05612
 20 Pd    0.00028   -0.00332    0.22378
 21 Pd   -0.05886   -0.19508    0.03280
 22 Pd   -0.00666   -0.25125   -0.32842
 23 Pd   -0.14345    0.12444   -0.05702
 24 Pd    0.14044   -0.14297   -0.02722
 25 Pd    0.14630   -0.26390    0.11868
 26 Pd    0.40195   -0.26107    0.19214
 27 Pd   -0.02027   -0.00224    0.05967
 28 Pd    0.07505   -0.07785   -0.17117
 29 Pd   -0.07465   -0.08102   -0.17329
 30 Pd   -0.14056    0.00496    0.07674
 31 Pd   -0.19255    0.19513   -0.07330
 32 Pd   -0.12462    0.25667   -0.20607
 33 Au   -0.23102   -0.16922   -0.11417
 34 Au    0.18699    0.17102   -0.00617
 35 Pd    0.00781    0.26285    0.29927
 36 Pd    0.12580    0.25863    0.19578
 37 Pd   -0.04005    0.00249    0.10216
 38 Pd    0.21452    0.08300   -0.02574
 39 Pd   -0.07968    0.08025   -0.20874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987605    0.013680   10.011466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001451    1.997188   10.014911    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987980    1.975884   11.995983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006855    0.001103   11.985875    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976850    0.000005   14.022052    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.974484    1.970056   13.990467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.948323    1.976494   16.012611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995473   -0.027093   16.022418    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980211   -0.008042   18.001968    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.005526    1.975059   18.075619    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005377    3.993046    9.935361    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013312    6.023514   10.003708    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005791    6.055881   12.011285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011039    4.011323   11.980702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974756    4.011152   14.023993    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992145    6.043199   14.010588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975535    6.045448   16.013209    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.999189    4.048790   16.026587    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.957910    4.021479   18.070725    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001305    6.036038   18.016177    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999132   -0.000332   10.022378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.976876    1.985939   10.003280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998438    1.980322   11.972606    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968417    0.012444   11.999746    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013148   -0.014297   14.008173    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.997391    1.979057   14.022763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.039299    1.979340   16.035556    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980735   -0.000224   16.022309    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006609   -0.007785   18.004672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.975297    1.997345   18.004460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.985048    4.011391   10.007674    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963506    6.035855    9.992670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986642    6.042009   11.984840    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.959660    3.993973   11.994030    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017803    4.027997   14.010277    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983543    6.042627   14.040822    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011683    6.042205   16.035920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978757    4.011144   16.026558    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.020556    4.019195   18.019216    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974793    6.024367   18.000915    ( 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 09:25:58  -119.783462  -1.38
iter:   2 09:26:47  -115.929334  -1.92  -1.90
iter:   3 09:27:37  -115.922626  -2.49  -2.19
iter:   4 09:28:26  -116.790548  -2.70  -2.16
iter:   5 09:29:16  -115.120373  -2.98  -2.03
iter:   6 09:30:04  -114.943060  -3.08  -2.48
iter:   7 09:30:54  -114.914783c -3.44  -2.71
iter:   8 09:31:43  -114.905991c -3.75  -2.84
iter:   9 09:32:34  -114.904118c -4.43  -2.97
iter:  10 09:33:22  -114.903622c -4.37  -3.03
iter:  11 09:34:12  -114.899413c -4.59  -3.06
iter:  12 09:35:00  -114.897172c -5.18  -3.20
iter:  13 09:35:50  -114.897576c -5.17  -3.32
iter:  14 09:36:38  -114.897170c -4.95  -3.42
iter:  15 09:37:27  -114.896751c -5.33  -3.62
iter:  16 09:38:26  -114.897026c -5.54  -3.67
iter:  17 09:39:17  -114.896426c -5.88  -3.63
iter:  18 09:40:06  -114.896349c -6.03  -3.72
iter:  19 09:40:56  -114.896259c -6.42  -3.83
iter:  20 09:41:44  -114.896061c -6.20  -3.90
iter:  21 09:42:36  -114.896048c -6.46  -3.99
iter:  22 09:43:25  -114.896062c -6.47  -4.06c
iter:  23 09:44:16  -114.896214c -6.87  -4.15c
iter:  24 09:45:05  -114.896167c -6.72  -4.16c
iter:  25 09:46:00  -114.896155c -7.31  -4.30c
iter:  26 09:46:48  -114.896168c -6.89  -4.39c
iter:  27 09:47:45  -114.896144c -7.14  -4.44c
iter:  28 09:48:35  -114.896144c -7.41c -4.52c

Converged after 28 iterations.

Dipole moment: (-3.740200, 1.424868, -0.013867) |e|*Ang

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

Kinetic:       -187.410044
Potential:      +18.454478
External:        +0.000000
XC:             +58.160973
Entropy (-ST):   -2.221924
Local:           -2.990589
--------------------------
Free energy:   -116.007106
Extrapolated:  -114.896144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49681    1.42530
  0   299     -0.46554    1.28930
  0   300     -0.42106    1.07528
  0   301     -0.40733    1.00676

  1   298     -0.43111    1.12500
  1   299     -0.40813    1.01075
  1   300     -0.39934    0.96684
  1   301     -0.38260    0.88365


Fermi level: -0.40598

No gap

Forces in eV/Ang:
  0 Pd   -0.01446    0.05748   -0.01960
  1 Pd    0.02933   -0.06354    0.00479
  2 Pd   -0.05111    0.03865   -0.07719
  3 Pd    0.05730    0.00596   -0.05874
  4 Pd   -0.05056   -0.01733    0.01946
  5 Au    0.09382    0.07187    0.12845
  6 Pd    0.10570    0.05421    0.14348
  7 Pd    0.03156    0.06386    0.02530
  8 Pd   -0.05294   -0.03507   -0.04698
  9 Au   -0.00392   -0.02743    0.11783
 10 Au    0.00669   -0.00247   -0.20496
 11 Pd    0.04488    0.03446   -0.05634
 12 Au   -0.10042   -0.14230   -0.09142
 13 Pd   -0.04647    0.00315    0.00163
 14 Pd   -0.02525    0.02093   -0.03205
 15 Pd    0.03711    0.04938   -0.02610
 16 Pd   -0.04043   -0.01235    0.05000
 17 Au   -0.05027   -0.16380    0.10537
 18 Au   -0.03246   -0.00273    0.17423
 19 Pd   -0.00158    0.08532    0.04205
 20 Pd    0.00813   -0.00636   -0.05378
 21 Pd    0.00167   -0.08311   -0.06169
 22 Pd   -0.01815   -0.02822    0.04368
 23 Pd   -0.02599   -0.02354    0.01484
 24 Pd    0.02225    0.00090   -0.00668
 25 Pd   -0.03414   -0.03619   -0.05405
 26 Pd   -0.11274    0.00245   -0.03316
 27 Pd   -0.03021   -0.03584    0.04507
 28 Pd    0.06249   -0.04928    0.02670
 29 Pd   -0.01226   -0.06511    0.01366
 30 Pd   -0.05835    0.01027   -0.03150
 31 Pd   -0.00957    0.04432    0.02863
 32 Pd    0.03443    0.03060    0.01261
 33 Au    0.17241    0.07564   -0.11143
 34 Au   -0.07037   -0.05827    0.03248
 35 Pd    0.02279    0.03202   -0.02505
 36 Pd    0.04614    0.05375    0.02246
 37 Pd    0.03324    0.02767    0.03344
 38 Pd    0.07015    0.01743   -0.01808
 39 Pd   -0.03154    0.07317   -0.04715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986073    0.020959   10.010682    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005251    1.989863   10.016966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982762    1.976699   11.987145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014067    0.001824   11.977847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970518   -0.001755   14.025204    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.981998    1.973632   14.001366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.954863    1.978954   16.026796    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998870   -0.023456   16.025628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973990   -0.012452   17.995109    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.006378    1.969073   18.093256    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.007864    3.990916    9.907734    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.019940    6.027771    9.998374    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997440    6.045586   12.002611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008148    4.011688   11.978263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970775    4.013306   14.022115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995756    6.051044   14.007904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970094    6.047257   16.017958    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994664    4.036138   16.038370    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.951423    4.022316   18.093578    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001950    6.046779   18.019859    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999961   -0.001014   10.019270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.976426    1.975442    9.997359    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996524    1.974810   11.973587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.964266    0.011362   12.000653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016886   -0.015710   14.007207    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995463    1.972603   14.018521    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.032076    1.976841   16.034209    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977452   -0.003889   16.027516    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.013748   -0.013611   18.005583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973266    1.989878   18.004024    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.977640    4.012486   10.005281    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.960507    6.042412    9.994806    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.988829    6.047820   11.983952    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.974744    3.999877   11.981508    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.012621    4.023877   14.013512    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985940    6.048647   14.041427    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.017695    6.050389   16.040262    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981713    4.013981   16.031030    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.029942    4.021839   18.017108    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970750    6.032645   17.993927    ( 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 09:49:53  -115.432735  -2.52
iter:   2 09:50:32  -115.176622  -2.67  -2.35
iter:   3 09:51:13  -115.160695c -3.36  -2.54
iter:   4 09:52:01  -115.017983c -3.70  -2.47
iter:   5 09:52:45  -114.932474c -4.41  -2.67
iter:   6 09:53:29  -114.927918c -4.46  -3.19
iter:   7 09:54:12  -114.926444c -4.65  -3.31
iter:   8 09:54:51  -114.926212c -5.26  -3.50
iter:   9 09:55:33  -114.926087c -5.47  -3.59
iter:  10 09:56:12  -114.926532c -5.47  -3.72
iter:  11 09:56:51  -114.926375c -5.93  -3.65
iter:  12 09:57:31  -114.926105c -6.48  -3.84
iter:  13 09:58:22  -114.925989c -6.16  -3.98
iter:  14 09:59:05  -114.925935c -6.23  -4.09c
iter:  15 09:59:47  -114.925889c -6.60  -4.25c
iter:  16 10:00:26  -114.925879c -6.97  -4.35c
iter:  17 10:01:05  -114.925818c -7.00  -4.46c
iter:  18 10:01:43  -114.925823c -7.41c -4.20c

Converged after 18 iterations.

Dipole moment: (-3.631759, 1.761109, -0.013888) |e|*Ang

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

Kinetic:       -189.794788
Potential:      +20.401792
External:        +0.000000
XC:             +58.547368
Entropy (-ST):   -2.221694
Local:           -2.969347
--------------------------
Free energy:   -116.036670
Extrapolated:  -114.925823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49746    1.41986
  0   299     -0.46682    1.28610
  0   300     -0.42212    1.07071
  0   301     -0.41061    1.01326

  1   298     -0.43350    1.12705
  1   299     -0.40731    0.99677
  1   300     -0.39939    0.95717
  1   301     -0.38760    0.89855


Fermi level: -0.40796

No gap

Forces in eV/Ang:
  0 Pd   -0.00733    0.00530   -0.01661
  1 Pd    0.01629   -0.02332   -0.01112
  2 Pd    0.02249    0.03453   -0.00481
  3 Pd   -0.05038   -0.00496    0.02339
  4 Pd    0.03239    0.02354   -0.01897
  5 Au   -0.03688    0.00844    0.00807
  6 Pd    0.04106    0.04839    0.06750
  7 Pd    0.00417    0.03607    0.01777
  8 Pd   -0.02288   -0.01407    0.00357
  9 Au    0.01044   -0.02013    0.09464
 10 Au    0.02634   -0.00591   -0.14955
 11 Pd    0.00192    0.01645   -0.03634
 12 Au    0.02155   -0.03003   -0.07652
 13 Pd   -0.04893    0.00124   -0.00355
 14 Pd    0.01529   -0.00947    0.01014
 15 Pd   -0.01084   -0.01303    0.01252
 16 Pd    0.04901   -0.06986    0.02334
 17 Au   -0.04997   -0.00710    0.10321
 18 Au   -0.01288    0.01123    0.11409
 19 Pd   -0.01037    0.02333    0.01071
 20 Pd    0.01915   -0.00039   -0.07829
 21 Pd   -0.02019   -0.03243   -0.04670
 22 Pd    0.03030    0.06168    0.02809
 23 Pd    0.01647   -0.01691   -0.00345
 24 Pd   -0.00459    0.01086    0.00784
 25 Pd   -0.00515    0.03558   -0.00696
 26 Pd   -0.03779    0.01113    0.01918
 27 Pd   -0.00517    0.05218   -0.02214
 28 Pd    0.02226    0.00115    0.05869
 29 Pd   -0.01682   -0.03445    0.01337
 30 Pd   -0.01657   -0.00338    0.00360
 31 Pd   -0.00698    0.03230   -0.02018
 32 Pd    0.03098   -0.05609    0.02941
 33 Au   -0.00395   -0.00615   -0.05501
 34 Au    0.02854    0.01622   -0.01923
 35 Pd   -0.01683   -0.04480   -0.03319
 36 Pd   -0.05210   -0.05029   -0.04080
 37 Pd    0.02602   -0.02214   -0.00651
 38 Pd    0.03020    0.00291   -0.01508
 39 Pd   -0.00016    0.02315    0.02541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984312    0.025725   10.008481    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009602    1.982832   10.017019    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983284    1.980661   11.981851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011214    0.001541   11.976393    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971421    0.000592   14.024577    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979894    1.975164   14.006963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.962091    1.985619   16.042696    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001151   -0.017825   16.029829    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967564   -0.016805   17.991519    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.008660    1.962282   18.116707    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.013302    3.988401    9.871573    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.024160    6.032340    9.990994    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.996994    6.038025   11.988235    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000760    4.012050   11.975657    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970413    4.013072   14.023082    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995974    6.054094   14.008293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973637    6.039747   16.023310    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.985893    4.030489   16.058492    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.945378    4.024650   18.122010    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001145    6.055900   18.022882    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002966   -0.001409   10.007978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973240    1.965209    9.988270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999690    1.979566   11.976629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.963948    0.009015   12.000408    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018607   -0.015463   14.007702    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994386    1.973309   14.015973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.024973    1.976149   16.036894    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975083    0.001418   16.027256    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.020515   -0.016572   18.013348    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969712    1.981272   18.004970    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.971266    4.012575   10.004904    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.957374    6.050719    9.992819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.993624    6.043988   11.986734    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.980631    4.001256   11.967535    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014703    4.024737   14.012442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984843    6.046475   14.038349    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.014004    6.048501   16.037566    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986529    4.012356   16.032699    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.039407    4.023830   18.013940    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968468    6.040105   17.993202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:41  -115.416117  -2.62
iter:   2 10:03:20  -117.363326  -2.51  -2.35
iter:   3 10:04:03  -115.659552  -2.72  -2.06
iter:   4 10:04:54  -114.967618  -3.53  -2.30
iter:   5 10:05:44  -114.952305  -4.19  -3.06
iter:   6 10:06:35  -114.948254c -4.64  -3.20
iter:   7 10:07:24  -114.946301c -4.84  -3.39
iter:   8 10:08:14  -114.946037c -5.29  -3.53
iter:   9 10:09:04  -114.946370c -5.72  -3.63
iter:  10 10:09:56  -114.946354c -5.89  -3.60
iter:  11 10:10:48  -114.945962c -5.64  -3.72
iter:  12 10:11:40  -114.945915c -6.24  -3.98
iter:  13 10:12:31  -114.945800c -6.65  -4.11c
iter:  14 10:13:23  -114.945642c -6.30  -4.15c
iter:  15 10:14:16  -114.945697c -6.54  -4.31c
iter:  16 10:15:09  -114.945573c -7.18  -4.24c
iter:  17 10:15:59  -114.945579c -7.22  -4.32c
iter:  18 10:16:53  -114.945556c -7.06  -4.56c
iter:  19 10:17:46  -114.945552c -7.82c -4.76c

Converged after 19 iterations.

Dipole moment: (-3.552614, 1.389678, -0.014383) |e|*Ang

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

Kinetic:       -193.293749
Potential:      +23.281753
External:        +0.000000
XC:             +59.142019
Entropy (-ST):   -2.218918
Local:           -2.966115
--------------------------
Free energy:   -116.055011
Extrapolated:  -114.945552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50050    1.41838
  0   299     -0.46909    1.28093
  0   300     -0.42492    1.06774
  0   301     -0.41553    1.02086

  1   298     -0.43861    1.13542
  1   299     -0.41022    0.99431
  1   300     -0.40029    0.94475
  1   301     -0.39153    0.90119


Fermi level: -0.41135

No gap

Forces in eV/Ang:
  0 Pd    0.00264   -0.01020   -0.02005
  1 Pd    0.01112   -0.00160   -0.01125
  2 Pd    0.00931    0.03611   -0.01006
  3 Pd   -0.00795   -0.01059    0.02831
  4 Pd    0.01491   -0.00678   -0.00627
  5 Au   -0.02834    0.02091   -0.02893
  6 Pd   -0.00234    0.01985    0.01963
  7 Pd   -0.01168    0.00912    0.01948
  8 Pd   -0.00110    0.00001    0.02310
  9 Au    0.01232   -0.00975    0.06403
 10 Au    0.01378   -0.01582   -0.06320
 11 Pd    0.00037    0.00832   -0.01368
 12 Au    0.03825    0.00766   -0.01976
 13 Pd   -0.02504    0.00049   -0.01174
 14 Pd    0.01509   -0.00324    0.00391
 15 Pd   -0.03337   -0.04242    0.01736
 16 Pd    0.01720   -0.02088   -0.00861
 17 Au    0.00424    0.01880    0.03489
 18 Au   -0.01837    0.00522    0.06460
 19 Pd    0.00108    0.00011    0.01673
 20 Pd   -0.00524    0.00272   -0.01469
 21 Pd   -0.01090    0.01093   -0.02112
 22 Pd    0.00514    0.01879    0.00176
 23 Pd    0.02351    0.00545    0.00017
 24 Pd   -0.02312    0.01673   -0.00353
 25 Pd    0.02867    0.04241    0.01648
 26 Pd   -0.01453    0.03065    0.02353
 27 Pd    0.01932    0.01248   -0.05959
 28 Pd   -0.00762    0.00470    0.03498
 29 Pd   -0.00629    0.00290    0.02038
 30 Pd   -0.00300   -0.00534    0.00213
 31 Pd    0.00039    0.00290   -0.04548
 32 Pd   -0.02198   -0.01807   -0.00703
 33 Au   -0.00022   -0.03851   -0.04372
 34 Au   -0.01515   -0.00020    0.01093
 35 Pd    0.03272   -0.02543   -0.00753
 36 Pd   -0.04024   -0.03902   -0.02317
 37 Pd    0.01958   -0.02260    0.00443
 38 Pd    0.00489   -0.00084    0.00260
 39 Pd    0.00703   -0.00953    0.01838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983731    0.027755   10.004521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013799    1.978272   10.015941    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983435    1.987585   11.976107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011153    0.000021   11.977977    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972192   -0.000202   14.024340    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976848    1.979710   14.007207    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.965655    1.991349   16.054712    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001025   -0.013745   16.035098    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963583   -0.019452   17.991944    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011583    1.956806   18.139222    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.017933    3.984479    9.842317    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027498    6.036297    9.985069    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000522    6.034130   11.978228    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993823    4.012345   11.972216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971456    4.013098   14.023534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991884    6.050820   14.010351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975844    6.034781   16.024987    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.982531    4.028257   16.073605    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.938666    4.026482   18.147624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001272    6.061900   18.027427    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.003341   -0.001304   10.001364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970390    1.960633    9.980486    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000952    1.982323   11.977982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966256    0.008870   12.000581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016688   -0.013260   14.007031    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998009    1.978163   14.016587    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.018652    1.979846   16.041100    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976393    0.004009   16.019442    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.023511   -0.018447   18.021391    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.967011    1.976868   18.008215    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.966647    4.012086   10.004484    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.955511    6.055724    9.985719    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.992298    6.041720   11.986183    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.986560    3.997305   11.952797    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.011668    4.023913   14.014691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.990225    6.043659   14.036521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008347    6.044275   16.034433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991888    4.009138   16.035210    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.045885    4.025110   18.012736    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.967665    6.043346   17.993765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:19:06  -115.244149  -2.76
iter:   2 10:19:55  -115.182710  -2.79  -2.42
iter:   3 10:20:48  -115.086735c -3.59  -2.60
iter:   4 10:21:39  -114.965026c -4.16  -2.60
iter:   5 10:22:32  -114.957734c -4.88  -3.12
iter:   6 10:23:22  -114.954921c -4.67  -3.31
iter:   7 10:24:15  -114.954549c -5.26  -3.54
iter:   8 10:25:07  -114.954509c -5.83  -3.65
iter:   9 10:26:00  -114.954606c -5.54  -3.73
iter:  10 10:26:49  -114.954404c -6.11  -3.94
iter:  11 10:27:43  -114.954837c -6.36  -4.07c
iter:  12 10:28:33  -114.954346c -6.62  -3.89
iter:  13 10:29:26  -114.954253c -6.29  -4.22c
iter:  14 10:30:16  -114.954249c -6.87  -4.45c
iter:  15 10:31:08  -114.954231c -7.27  -4.52c
iter:  16 10:31:59  -114.954237c -7.44c -4.62c

Converged after 16 iterations.

Dipole moment: (-3.495158, 1.204152, -0.015018) |e|*Ang

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

Kinetic:       -196.674629
Potential:      +26.083959
External:        +0.000000
XC:             +59.719783
Entropy (-ST):   -2.216118
Local:           -2.975291
--------------------------
Free energy:   -116.062296
Extrapolated:  -114.954237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50433    1.41877
  0   299     -0.47236    1.27873
  0   300     -0.42891    1.06898
  0   301     -0.42033    1.02619

  1   298     -0.44395    1.14328
  1   299     -0.41475    0.99830
  1   300     -0.40136    0.93143
  1   301     -0.39433    0.89653


Fermi level: -0.41509

No gap

Forces in eV/Ang:
  0 Pd    0.01052   -0.01034   -0.00935
  1 Pd    0.00113    0.00552   -0.01182
  2 Pd    0.01466   -0.00679   -0.01026
  3 Pd   -0.00814    0.00438    0.02331
  4 Pd    0.02620    0.01108   -0.00974
  5 Au   -0.03132   -0.00392   -0.02150
  6 Pd   -0.00018   -0.00274   -0.00215
  7 Pd   -0.01241    0.00403    0.00147
  8 Pd    0.00201    0.00817    0.02404
  9 Au   -0.00001    0.00774    0.02505
 10 Au    0.00884   -0.00564   -0.00410
 11 Pd   -0.00887   -0.00100   -0.01061
 12 Au    0.00791    0.01613   -0.00637
 13 Pd    0.00448   -0.00012   -0.02038
 14 Pd    0.00906    0.00077   -0.00081
 15 Pd   -0.02085   -0.02788    0.01461
 16 Pd    0.00630   -0.00175    0.00911
 17 Au   -0.00868    0.01106    0.02103
 18 Au    0.00130    0.00097    0.01242
 19 Pd   -0.00197   -0.01893    0.01837
 20 Pd   -0.00747    0.00522    0.02047
 21 Pd   -0.00594    0.01701   -0.01441
 22 Pd    0.00367    0.00041   -0.00331
 23 Pd    0.01291    0.00795   -0.00024
 24 Pd   -0.01269    0.00401    0.00356
 25 Pd    0.01563    0.02929    0.01096
 26 Pd    0.01173   -0.00024    0.01945
 27 Pd   -0.00805   -0.00267   -0.01904
 28 Pd   -0.00313    0.00232   -0.00966
 29 Pd   -0.00131    0.00519    0.01416
 30 Pd    0.00499   -0.00357   -0.00464
 31 Pd    0.00691   -0.01565   -0.02871
 32 Pd   -0.00061   -0.01572    0.00120
 33 Au   -0.02811    0.00369    0.00676
 34 Au    0.02167    0.00980   -0.01963
 35 Pd   -0.00443   -0.03351   -0.01755
 36 Pd    0.00448    0.00495   -0.00581
 37 Pd    0.00139   -0.00184    0.00517
 38 Pd   -0.00928   -0.00048    0.02506
 39 Pd    0.00368   -0.01165   -0.00347

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.906    16.906   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.413    81.413   1.5% ||
Hamiltonian:                                10.505     0.075   0.0% |
 Atomic:                                     1.861     1.166   0.0% |
  XC Correction:                             0.696     0.696   0.0% |
 Calculate atomic Hamiltonians:              5.628     5.628   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 2.895     2.895   0.1% |
LCAO initialization:                        74.785     0.404   0.0% |
 LCAO eigensolver:                           6.673     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.400     0.400   0.0% |
  Potential matrix:                          6.124     6.124   0.1% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                              66.308    66.308   1.2% |
 Set positions (LCAO WFS):                   1.399     0.326   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.777     0.777   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.511     0.511   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5343.025   167.792   3.0% ||
 Davidson:                                4511.790   874.448  15.7% |-----|
  Apply H:                                 457.833   447.095   8.0% |--|
   HMM T:                                   10.738    10.738   0.2% |
  Subspace diag:                           772.040     0.035   0.0% |
   calc_h_matrix:                          574.080   120.726   2.2% ||
    Apply H:                               453.353   442.347   8.0% |--|
     HMM T:                                 11.006    11.006   0.2% |
   diagonalize:                             13.629    13.629   0.2% |
   rotate_psi:                             184.297   184.297   3.3% ||
  calc. matrices:                         1607.050   718.927  12.9% |----|
   Apply H:                                888.123   867.098  15.6% |-----|
    HMM T:                                  21.026    21.026   0.4% |
  diagonalize:                             451.437   451.437   8.1% |--|
  rotate_psi:                              348.981   348.981   6.3% |--|
 Density:                                  409.099     0.007   0.0% |
  Atomic density matrices:                   1.436     1.436   0.0% |
  Mix:                                     156.482   156.482   2.8% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          251.077   251.070   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              237.666     1.521   0.0% |
  Atomic:                                   49.175    33.821   0.6% |
   XC Correction:                           15.354    15.354   0.3% |
  Calculate atomic Hamiltonians:           124.921   124.921   2.2% ||
  Communicate:                               0.026     0.026   0.0% |
  Poisson:                                   0.975     0.975   0.0% |
  XC 3D grid:                               61.048    61.048   1.1% |
 Orthonormalize:                            16.679     0.003   0.0% |
  calc_s_matrix:                             2.594     2.594   0.0% |
  inverse-cholesky:                          0.198     0.198   0.0% |
  projections:                               9.514     9.514   0.2% |
  rotate_psi_s:                              4.370     4.370   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      27.541    27.541   0.5% |
-------------------------------------------------------------------
Total:                                              5554.722 100.0%

Memory usage: 1011.45 MiB
Date: Mon Mar 27 10:32:16 2023
