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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 09:24:56 2023
Arch:   x86_64
Pid:    78531
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: 182.55 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:27:12  -148.177534
iter:   2 09:27:57  -138.815454  -1.30  -1.21
iter:   3 09:28:42  -144.084950  -1.44  -1.27
iter:   4 09:29:27  -145.679177  -1.11  -1.26
iter:   5 09:30:11  -135.755319  -0.56  -1.29
iter:   6 09:30:59  -122.667099  -1.70  -1.68
iter:   7 09:31:45  -116.643948  -1.62  -1.79
iter:   8 09:32:31  -116.218101  -2.56  -1.82
iter:   9 09:33:18  -117.245810  -2.11  -1.91
iter:  10 09:34:05  -115.019589  -2.42  -1.96
iter:  11 09:34:52  -114.823800  -2.73  -2.15
iter:  12 09:35:38  -114.765151c -3.15  -2.22
iter:  13 09:36:25  -114.689615c -3.04  -2.27
iter:  14 09:37:10  -114.586924c -3.15  -2.34
iter:  15 09:37:56  -114.686887c -3.42  -2.43
iter:  16 09:38:47  -114.592749c -3.70  -2.44
iter:  17 09:39:36  -114.546425c -3.72  -2.51
iter:  18 09:40:25  -114.543376c -3.84  -2.67
iter:  19 09:41:15  -114.533409c -3.89  -2.74
iter:  20 09:42:04  -114.530822c -4.57  -2.86
iter:  21 09:42:53  -114.528834c -4.51  -2.94
iter:  22 09:43:41  -114.595761c -4.31  -3.09
iter:  23 09:44:32  -114.523807c -4.31  -2.77
iter:  24 09:45:22  -114.523298c -5.37  -3.46
iter:  25 09:46:11  -114.523055c -5.37  -3.67
iter:  26 09:47:01  -114.523205c -6.32  -3.97
iter:  27 09:47:50  -114.523175c -6.35  -4.01c
iter:  28 09:48:41  -114.523269c -6.41  -4.04c
iter:  29 09:49:31  -114.523535c -6.70  -4.13c
iter:  30 09:50:21  -114.523408c -6.99  -4.08c
iter:  31 09:51:11  -114.523438c -7.06  -4.37c
iter:  32 09:52:01  -114.523418c -7.08  -4.52c
iter:  33 09:52:50  -114.523449c -7.78c -4.63c

Converged after 33 iterations.

Dipole moment: (-4.645166, 0.105403, 0.000154) |e|*Ang

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

Kinetic:       -180.229266
Potential:      +13.189479
External:        +0.000000
XC:             +56.543191
Entropy (-ST):   -2.168337
Local:           -2.942685
--------------------------
Free energy:   -115.607617
Extrapolated:  -114.523449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48712    1.45041
  0   299     -0.43123    1.20292
  0   300     -0.41329    1.11558
  0   301     -0.39122    1.00574

  1   298     -0.42028    1.14991
  1   299     -0.38894    0.99432
  1   300     -0.37500    0.92476
  1   301     -0.34398    0.77351


Fermi level: -0.39007

No gap

Forces in eV/Ang:
  0 Pd    0.20680    0.06931    0.05491
  1 Pd   -0.11054   -0.00375    0.09995
  2 Pd    0.24507    0.11541   -0.18623
  3 Pd   -0.24225    0.01628   -0.08417
  4 Pd    0.26640   -0.01776    0.00470
  5 Pd   -0.13706   -0.00021    0.14726
  6 Pd    0.12658    0.00173    0.18574
  7 Pd    0.00272    0.26383    0.08497
  8 Pd    0.07836    0.18668   -0.05081
  9 Pd   -0.00061   -0.00409   -0.22424
 10 Pd    0.07351   -0.07924    0.18959
 11 Pd   -0.12502    0.00918    0.12642
 12 Pd    0.27261   -0.10704   -0.00655
 13 Pd   -0.22840   -0.02097   -0.07681
 14 Pd    0.12768    0.01738   -0.13846
 15 Pd   -0.12838    0.00278   -0.12143
 16 Au    0.21102    0.00176   -0.06042
 17 Pd    0.00317   -0.26676    0.06179
 18 Pd    0.07147   -0.18624   -0.04301
 19 Pd   -0.00128   -0.00067    0.01031
 20 Pd   -0.18422    0.06791   -0.19835
 21 Pd    0.11859    0.13232   -0.06748
 22 Au   -0.34774    0.17128   -0.30490
 23 Au    0.33537    0.05639   -0.12794
 24 Pd   -0.25148   -0.01918    0.28737
 25 Au    0.16410    0.17329    0.36233
 26 Pd   -0.12900    0.00106    0.24022
 27 Pd   -0.00276    0.29602    0.11519
 28 Pd   -0.07731    0.19125   -0.05875
 29 Pd    0.00502    0.00134   -0.21069
 30 Pd   -0.06149   -0.07080   -0.07095
 31 Au    0.16646   -0.17797   -0.64899
 32 Au   -0.38487   -0.16547    0.02060
 33 Pd    0.22724   -0.04693   -0.09436
 34 Pd   -0.12615    0.01331    0.14841
 35 Pd    0.13042   -0.12722    0.00449
 36 Au   -0.21562    0.00265   -0.02079
 37 Pd   -0.00097   -0.30206    0.08412
 38 Pd   -0.06987   -0.19048   -0.05261
 39 Au    0.00340   -0.00407    0.63746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008890    0.006931   10.005491    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982603    2.005073   10.009995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012716    2.016988   11.986825    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969432    0.001628   11.997030    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014850   -0.001776   14.011366    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979951    2.005427   14.025621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000867    2.005621   16.034916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993929    0.026383   16.024840    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996046    0.018668   18.016710    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993596    2.005039   17.999367    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995560    4.002971   10.018959    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981155    6.017261   10.012642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015470    6.005639   12.004793    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970817    4.008798   11.997767    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000978    4.012633   13.997050    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980820    6.016621   13.998752    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.009312    6.016518   16.010301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993974    3.984219   16.022521    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995357    3.992271   18.017490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993529    6.016276   18.022821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.980683    0.006791    9.980165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994621    2.018680    9.993252    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.964331    2.022575   11.974958    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.016299    0.005639   11.992654    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.973956   -0.001918   14.039632    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999171    2.022776   14.047128    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986205    2.005554   16.040364    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982486    0.029602   16.027862    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991373    0.019125   18.015915    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983264    2.005582   18.000722    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.992955    4.003815    9.992905    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.999408    5.998546    9.935101    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.960618    5.999795   12.007508    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.005486    4.006202   11.996012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986489    4.012226   14.025736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995804    6.003621   14.011344    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.977543    6.016608   16.014264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982665    3.980689   16.024755    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.992118    3.991848   18.016529    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983102    6.015936   18.085536    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:54:05  -119.814582  -1.47
iter:   2 09:54:56  -135.498685  -1.48  -1.89
iter:   3 09:55:45  -116.503197  -1.92  -1.58
iter:   4 09:56:36  -115.065856  -2.46  -2.10
iter:   5 09:57:26  -114.836865  -3.19  -2.39
iter:   6 09:58:17  -114.737337  -2.95  -2.57
iter:   7 09:59:09  -114.715257c -3.90  -2.77
iter:   8 09:59:59  -114.744534c -3.69  -2.86
iter:   9 10:00:51  -114.702791c -4.41  -2.78
iter:  10 10:01:41  -114.699175c -4.73  -3.05
iter:  11 10:02:34  -114.697058c -4.51  -3.15
iter:  12 10:03:23  -114.698090c -4.94  -3.31
iter:  13 10:04:16  -114.697992c -5.25  -3.40
iter:  14 10:05:06  -114.697352c -5.21  -3.46
iter:  15 10:05:58  -114.703721c -5.08  -3.66
iter:  16 10:06:47  -114.696879c -5.65  -3.29
iter:  17 10:07:38  -114.696717c -5.87  -3.84
iter:  18 10:08:28  -114.696638c -6.33  -3.92
iter:  19 10:09:19  -114.696621c -6.18  -3.98
iter:  20 10:10:09  -114.696527c -6.51  -4.11c
iter:  21 10:11:00  -114.696565c -6.94  -4.26c
iter:  22 10:11:50  -114.696519c -6.84  -4.35c
iter:  23 10:12:40  -114.696614c -6.97  -4.28c
iter:  24 10:13:31  -114.696584c -7.45c -4.63c

Converged after 24 iterations.

Dipole moment: (-5.138328, -4.981379, 0.001481) |e|*Ang

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

Kinetic:       -184.482382
Potential:      +16.675546
External:        +0.000000
XC:             +57.168875
Entropy (-ST):   -2.180137
Local:           -2.968555
--------------------------
Free energy:   -115.786653
Extrapolated:  -114.696584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48406    1.42059
  0   299     -0.43707    1.21028
  0   300     -0.42058    1.13027
  0   301     -0.39764    1.01628

  1   298     -0.42475    1.15067
  1   299     -0.39404    0.99827
  1   300     -0.37857    0.92113
  1   301     -0.35942    0.82693


Fermi level: -0.39438

No gap

Forces in eV/Ang:
  0 Pd    0.09851    0.00760   -0.06231
  1 Pd   -0.09765    0.00308   -0.11919
  2 Pd    0.01424    0.01336    0.02886
  3 Pd   -0.00229    0.04283    0.00061
  4 Pd    0.02708    0.03778    0.01990
  5 Pd   -0.01463    0.01586    0.01248
  6 Pd    0.05883    0.00868    0.04054
  7 Pd   -0.02834    0.04709    0.06209
  8 Pd    0.02866    0.04888   -0.00763
  9 Pd   -0.01185    0.00247    0.02795
 10 Pd    0.05377   -0.03026   -0.00688
 11 Pd   -0.07566   -0.00129   -0.03617
 12 Pd   -0.04968   -0.00893   -0.07027
 13 Pd   -0.05266   -0.04211    0.00112
 14 Pd    0.05775   -0.00543    0.01121
 15 Pd   -0.04121   -0.01908    0.02613
 16 Au   -0.08016   -0.01724    0.12259
 17 Pd   -0.02587   -0.04450    0.00836
 18 Pd    0.02408   -0.04872   -0.00561
 19 Pd   -0.00970   -0.00500    0.02207
 20 Pd   -0.03023   -0.03598   -0.02817
 21 Pd    0.05470    0.05799   -0.04039
 22 Au    0.08227   -0.06320    0.10321
 23 Au   -0.10031   -0.02543   -0.01459
 24 Pd    0.02384    0.08885   -0.07714
 25 Au   -0.04933   -0.05176   -0.13562
 26 Pd   -0.04047    0.01027    0.01687
 27 Pd    0.02031   -0.10091    0.08615
 28 Pd   -0.02634    0.05003   -0.00381
 29 Pd    0.01300    0.00571   -0.02206
 30 Pd   -0.01930    0.02959   -0.09218
 31 Au    0.01705   -0.03450   -0.23914
 32 Au    0.15724    0.06179   -0.08186
 33 Pd   -0.01932    0.01594   -0.03263
 34 Pd   -0.03558   -0.06848    0.00957
 35 Pd    0.00004    0.00207   -0.00303
 36 Au    0.07986   -0.02037    0.12283
 37 Pd    0.01836    0.13012    0.15653
 38 Pd   -0.02082   -0.04971   -0.00458
 39 Au    0.00938   -0.00672    0.18869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021722    0.008615    9.999793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971113    2.005341    9.999028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017373    2.019866   11.987371    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.966043    0.006248   11.995998    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021105    0.001881   14.013475    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976660    2.007057   14.028823    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008570    2.006538   16.041507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991048    0.034664   16.032337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000016    0.026129   18.015263    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992368    2.005240   17.999324    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002052    3.998826   10.020720    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971740    6.017248   10.010565    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013906    6.003326   11.997475    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.962423    4.004191   11.996883    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.008584    4.012301   13.996401    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974907    6.014693   13.999861    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003809    6.014767   16.022132    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991353    3.976166   16.024186    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998766    3.984832   18.016352    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992514    6.015753   18.025227    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.975173    0.003972    9.974683    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.001795    2.026371    9.988216    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.968271    2.018300   11.981611    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.010340    0.003756   11.989486    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.973137    0.006977   14.035434    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.996230    2.019704   14.037886    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.980360    2.006624   16.045228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984540    0.023070   16.038229    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987656    0.026764   18.014758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984668    2.006187   17.995709    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990169    4.005939    9.982494    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.003330    5.992678    9.902038    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.971792    6.004001   11.999350    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.006456    4.007232   11.991425    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.981185    4.005351   14.028653    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997506    6.002177   14.011091    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.982956    6.014545   16.026636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984542    3.990149   16.041962    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989065    3.984251   18.015372    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.984112    6.015192   18.113256    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:14:47  -116.080984  -2.42
iter:   2 10:15:38  -129.264096  -1.81  -2.13
iter:   3 10:16:29  -115.769081  -2.30  -1.68
iter:   4 10:17:19  -114.794113  -2.88  -2.28
iter:   5 10:18:10  -114.753436  -3.61  -2.80
iter:   6 10:19:00  -114.755881c -4.16  -2.91
iter:   7 10:19:50  -114.729814c -4.63  -2.93
iter:   8 10:20:41  -114.727621c -4.69  -3.28
iter:   9 10:21:32  -114.726451c -4.93  -3.38
iter:  10 10:22:23  -114.725648c -5.64  -3.54
iter:  11 10:23:15  -114.725645c -5.70  -3.64
iter:  12 10:24:06  -114.725637c -5.58  -3.77
iter:  13 10:24:57  -114.725915c -6.12  -3.84
iter:  14 10:25:48  -114.725643c -6.48  -3.94
iter:  15 10:26:41  -114.725558c -6.28  -4.03c
iter:  16 10:27:33  -114.725672c -6.34  -4.16c
iter:  17 10:28:26  -114.725390c -6.79  -4.09c
iter:  18 10:29:19  -114.725336c -6.99  -4.30c
iter:  19 10:30:11  -114.725231c -6.88  -4.42c
iter:  20 10:31:03  -114.725288c -7.66c -4.65c

Converged after 20 iterations.

Dipole moment: (-5.058560, -6.409687, 0.000781) |e|*Ang

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

Kinetic:       -187.408256
Potential:      +19.093498
External:        +0.000000
XC:             +57.666912
Entropy (-ST):   -2.180012
Local:           -2.987435
--------------------------
Free energy:   -115.815294
Extrapolated:  -114.725288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48536    1.41485
  0   299     -0.43934    1.20828
  0   300     -0.42167    1.12240
  0   301     -0.40031    1.01621

  1   298     -0.42757    1.15138
  1   299     -0.39582    0.99376
  1   300     -0.38171    0.92338
  1   301     -0.36562    0.84408


Fermi level: -0.39706

No gap

Forces in eV/Ang:
  0 Pd    0.00760   -0.00078   -0.02979
  1 Pd   -0.00082    0.00997   -0.06806
  2 Pd   -0.04957   -0.04361    0.02953
  3 Pd    0.03389   -0.00250    0.00768
  4 Pd   -0.03499    0.00158    0.01939
  5 Pd    0.00573   -0.00229   -0.00883
  6 Pd   -0.06843    0.01181   -0.04973
  7 Pd    0.01374   -0.06538   -0.00119
  8 Pd    0.00852    0.01527    0.03539
  9 Pd   -0.00066    0.00984    0.09796
 10 Pd    0.02444   -0.01106   -0.04553
 11 Pd   -0.02067   -0.01177   -0.01249
 12 Pd   -0.08484    0.03922   -0.04761
 13 Pd    0.08690    0.00697   -0.01145
 14 Pd   -0.03983   -0.00533    0.05420
 15 Pd    0.04680    0.01067    0.03475
 16 Au   -0.03887    0.00135    0.06787
 17 Pd   -0.00309    0.05951    0.00601
 18 Pd    0.02293   -0.01951    0.04248
 19 Pd   -0.00341   -0.00859    0.01166
 20 Pd   -0.01572   -0.00884   -0.00982
 21 Pd    0.02582    0.01535   -0.00623
 22 Au    0.00523    0.00576   -0.05017
 23 Au    0.00780   -0.04913   -0.09264
 24 Pd   -0.00194   -0.02607    0.01114
 25 Au    0.02344    0.00933    0.03672
 26 Pd    0.04842   -0.00139   -0.03950
 27 Pd    0.00367   -0.05061    0.01809
 28 Pd   -0.00972    0.01891    0.02131
 29 Pd    0.00753   -0.00362    0.00412
 30 Pd   -0.03568   -0.00244   -0.01848
 31 Au    0.02735    0.00197   -0.13563
 32 Au    0.04871   -0.00583   -0.04530
 33 Pd   -0.03640    0.03553   -0.03376
 34 Pd   -0.00307    0.02067    0.00322
 35 Pd   -0.00875    0.00265    0.01610
 36 Au    0.02245    0.01605    0.02850
 37 Pd    0.01144    0.03592    0.01898
 38 Pd   -0.02269   -0.02230    0.03249
 39 Au    0.00409    0.00863    0.14758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.029793    0.009608    9.993376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964946    2.006741    9.985275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014221    2.016108   11.990720    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967808    0.008254   11.996154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.020697    0.003809   14.017023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975255    2.007560   14.029826    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004027    2.008514   16.039054    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991414    0.031328   16.036189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003363    0.032475   18.018913    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991679    2.006590   18.011049    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008665    3.995063   10.016454    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963978    6.015761   10.008428    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003270    6.006828   11.987732    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968613    4.002747   11.994678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007680    4.011519   14.002527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977536    6.015132   14.004410    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.996922    6.014089   16.036438    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989683    3.978847   16.026015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003666    3.977952   18.021098    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991572    6.014387   18.027947    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.969735    0.001714    9.969963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.009096    2.032630    9.984683    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.969532    2.017609   11.977235    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.009720   -0.003275   11.975510    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.971512    0.007907   14.035921    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.998441    2.020069   14.039484    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.983229    2.006974   16.043456    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986009    0.014496   16.046087    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.984283    0.033684   18.016708    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.986345    2.006023   17.992966    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983971    4.006392    9.974736    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.009418    5.989366    9.865852    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982054    6.004672   11.989598    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.003125    4.012130   11.984465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.977700    4.004692   14.031072    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997718    6.001317   14.013057    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.987667    6.015611   16.036291    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986932    3.998244   16.053168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984376    3.976918   18.018785    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.985147    6.015922   18.148315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:32:20  -115.313572  -2.57
iter:   2 10:33:12  -115.807128  -2.51  -2.29
iter:   3 10:34:03  -115.972086  -2.79  -2.24
iter:   4 10:34:54  -114.762412  -3.44  -2.18
iter:   5 10:35:45  -114.753181  -4.36  -3.08
iter:   6 10:36:37  -114.747444c -4.47  -3.17
iter:   7 10:37:29  -114.744870c -4.77  -3.32
iter:   8 10:38:21  -114.744937c -5.31  -3.52
iter:   9 10:39:13  -114.744618c -5.77  -3.60
iter:  10 10:40:04  -114.745205c -5.78  -3.63
iter:  11 10:40:57  -114.744775c -5.59  -3.68
iter:  12 10:41:48  -114.744604c -6.20  -3.91
iter:  13 10:42:39  -114.744443c -6.41  -4.08c
iter:  14 10:43:29  -114.744313c -6.44  -4.22c
iter:  15 10:44:20  -114.744470c -6.53  -4.36c
iter:  16 10:45:12  -114.744287c -7.18  -4.22c
iter:  17 10:46:04  -114.744280c -7.56c -4.58c

Converged after 17 iterations.

Dipole moment: (-4.882372, -6.311811, 0.001051) |e|*Ang

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

Kinetic:       -191.449168
Potential:      +22.449435
External:        +0.000000
XC:             +58.335947
Entropy (-ST):   -2.177486
Local:           -2.991751
--------------------------
Free energy:   -115.833023
Extrapolated:  -114.744280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48927    1.41360
  0   299     -0.44229    1.20225
  0   300     -0.42417    1.11398
  0   301     -0.40387    1.01298

  1   298     -0.43306    1.15758
  1   299     -0.40001    0.99367
  1   300     -0.38670    0.92723
  1   301     -0.37207    0.85501


Fermi level: -0.40128

No gap

Forces in eV/Ang:
  0 Pd   -0.01855    0.00805   -0.02866
  1 Pd    0.03062    0.00251   -0.01326
  2 Pd   -0.02504   -0.00932    0.00596
  3 Pd    0.02164   -0.02793    0.00468
  4 Pd   -0.04169   -0.04733    0.00017
  5 Pd    0.01669   -0.00437   -0.00985
  6 Pd   -0.01599   -0.00885   -0.01365
  7 Pd   -0.00002   -0.02741   -0.00763
  8 Pd    0.00022    0.00497    0.04310
  9 Pd    0.00009    0.00130    0.04194
 10 Pd    0.00728   -0.00516   -0.02636
 11 Pd    0.01386   -0.00767    0.00130
 12 Pd   -0.00955   -0.00431    0.01434
 13 Pd    0.02263    0.03091    0.01148
 14 Pd   -0.02921    0.04084   -0.00662
 15 Pd    0.00785    0.00825   -0.01249
 16 Au   -0.00851    0.01354    0.01588
 17 Pd    0.00767    0.03493    0.01150
 18 Pd    0.00736   -0.00300    0.05802
 19 Pd    0.00514   -0.00477    0.02701
 20 Pd   -0.00508    0.00468   -0.01830
 21 Pd   -0.00149   -0.00685   -0.00180
 22 Au    0.01430    0.00208   -0.05587
 23 Au    0.00515   -0.00002   -0.04884
 24 Pd    0.03163   -0.03756   -0.00196
 25 Au   -0.02141    0.00072    0.01183
 26 Pd    0.02182   -0.00178   -0.02725
 27 Pd   -0.01028   -0.01449   -0.00076
 28 Pd    0.00422    0.00079    0.03283
 29 Pd    0.00029   -0.00568    0.02346
 30 Pd   -0.01665   -0.00753   -0.01405
 31 Au    0.00912    0.00197   -0.06446
 32 Au   -0.01632   -0.01352   -0.01489
 33 Pd   -0.00984    0.01259   -0.01984
 34 Pd    0.03363    0.03561   -0.00966
 35 Pd   -0.00869    0.01060    0.00546
 36 Au    0.02388    0.00253    0.02025
 37 Pd   -0.02127    0.00934   -0.00832
 38 Pd   -0.00416    0.00267    0.03428
 39 Au   -0.00913    0.00453    0.07674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.032598    0.011529    9.985908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964841    2.007577    9.976717    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010862    2.014418   11.992621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970586    0.005835   11.996605    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.016052   -0.001762   14.018580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976462    2.007460   14.029500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002329    2.007991   16.038041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990800    0.028473   16.038044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.005361    0.036937   18.025964    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991191    2.007215   18.020503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013262    3.992170   10.011843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961444    6.014202   10.007546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998550    6.006567   11.985273    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971554    4.005770   11.995506    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005028    4.017280   14.003069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977929    6.016003   14.004078    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992416    6.015471   16.045771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989697    3.982688   16.028676    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.007023    3.973636   18.030753    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991815    6.013162   18.033328    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.965999    0.001093    9.964472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.012773    2.035351    9.982137    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.972861    2.016722   11.969246    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.008952   -0.005719   11.963464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.975445    0.004803   14.034831    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.995222    2.019581   14.039530    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985779    2.007077   16.040210    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985410    0.008401   16.050824    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.982999    0.037735   18.021821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.987215    2.005284   17.994344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.979027    4.005905    9.967836    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.013535    5.987193    9.837561    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.985178    6.003840   11.982602    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.001046    4.015625   11.978371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.980336    4.008085   14.031106    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996961    6.002239   14.014365    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.993811    6.015777   16.045103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984921    4.004165   16.059422    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.981644    3.973274   18.024531    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.984339    6.016615   18.176777    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:47:20  -115.125951  -2.77
iter:   2 10:48:12  -115.795273  -2.64  -2.37
iter:   3 10:49:03  -115.645095  -2.89  -2.24
iter:   4 10:49:55  -114.767064  -3.57  -2.23
iter:   5 10:50:46  -114.757219  -4.44  -3.16
iter:   6 10:51:39  -114.754073c -4.85  -3.27
iter:   7 10:52:30  -114.752300c -4.90  -3.46
iter:   8 10:53:26  -114.752191c -5.59  -3.63
iter:   9 10:54:17  -114.752926c -5.87  -3.72
iter:  10 10:55:08  -114.752809c -5.88  -3.72
iter:  11 10:55:59  -114.752288c -5.72  -3.55
iter:  12 10:56:51  -114.752154c -6.32  -4.04c
iter:  13 10:57:41  -114.752076c -6.76  -4.21c
iter:  14 10:58:32  -114.751944c -6.50  -4.30c
iter:  15 10:59:23  -114.751864c -6.85  -4.44c
iter:  16 11:00:09  -114.752013c -7.30  -4.49c
iter:  17 11:00:59  -114.751878c -7.52c -4.35c

Converged after 17 iterations.

Dipole moment: (-4.797757, -5.719075, 0.001213) |e|*Ang

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

Kinetic:       -194.979095
Potential:      +25.373451
External:        +0.000000
XC:             +58.940724
Entropy (-ST):   -2.175952
Local:           -2.998981
--------------------------
Free energy:   -115.839854
Extrapolated:  -114.751878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49261    1.41387
  0   299     -0.44496    1.19929
  0   300     -0.42612    1.10737
  0   301     -0.40652    1.00981

  1   298     -0.43729    1.16222
  1   299     -0.40392    0.99680
  1   300     -0.38906    0.92267
  1   301     -0.37587    0.85754


Fermi level: -0.40456

No gap

Forces in eV/Ang:
  0 Pd   -0.01637    0.00017   -0.00957
  1 Pd    0.02331   -0.00228    0.02543
  2 Pd    0.01202    0.00250   -0.00116
  3 Pd   -0.00830   -0.00324   -0.00452
  4 Pd   -0.02347   -0.01422   -0.01318
  5 Pd    0.00887   -0.00342   -0.01243
  6 Pd   -0.00266    0.00394   -0.00688
  7 Pd    0.01051   -0.00738   -0.00781
  8 Pd   -0.00773   -0.00781    0.02784
  9 Pd    0.00758   -0.00361   -0.01012
 10 Pd   -0.00399    0.00520   -0.00794
 11 Pd    0.01266   -0.00101   -0.00384
 12 Pd    0.00040    0.00051   -0.00899
 13 Pd   -0.00216   -0.00759    0.00768
 14 Pd   -0.02227    0.00543    0.00003
 15 Pd    0.01228    0.00646    0.01126
 16 Au    0.00631   -0.00475    0.01926
 17 Pd    0.00310    0.01006    0.00210
 18 Pd   -0.01126    0.01089    0.02601
 19 Pd    0.00612    0.00247    0.01824
 20 Pd    0.00181   -0.00426   -0.02909
 21 Pd   -0.00458   -0.00601   -0.01779
 22 Au   -0.01553    0.01271   -0.01913
 23 Au    0.01246   -0.01048   -0.02325
 24 Pd    0.01191   -0.03115   -0.00054
 25 Au    0.00490    0.00695    0.00566
 26 Pd   -0.01062   -0.00322    0.00780
 27 Pd   -0.00374    0.01702    0.01023
 28 Pd    0.00559   -0.00354    0.02239
 29 Pd   -0.00444   -0.00110    0.01452
 30 Pd    0.00085    0.00209   -0.01542
 31 Au    0.00190   -0.00079    0.00049
 32 Au   -0.00677   -0.00688   -0.01156
 33 Pd    0.00527    0.00804   -0.02158
 34 Pd    0.01579    0.02370   -0.01222
 35 Pd   -0.01002    0.00957   -0.00994
 36 Au   -0.01319    0.00619    0.01103
 37 Pd    0.00556   -0.01845   -0.00163
 38 Pd    0.00659    0.00501    0.02521
 39 Au   -0.00074    0.00016    0.01508

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.772    15.771   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.287    78.287   1.4% ||
Hamiltonian:                                11.455     0.074   0.0% |
 Atomic:                                     2.117     1.074   0.0% |
  XC Correction:                             1.044     1.044   0.0% |
 Calculate atomic Hamiltonians:              5.674     5.674   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 3.526     3.526   0.1% |
LCAO initialization:                        78.997     0.656   0.0% |
 LCAO eigensolver:                           9.017     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.355     0.355   0.0% |
  Potential matrix:                          8.536     8.536   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              66.877    66.877   1.2% |
 Set positions (LCAO WFS):                   2.447     0.471   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.442     1.442   0.0% |
  ST tci:                                    0.405     0.405   0.0% |
  mktci:                                     0.126     0.126   0.0% |
PWDescriptor:                                0.587     0.587   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5561.250   128.868   2.2% ||
 Davidson:                                4782.888   971.893  16.8% |------|
  Apply H:                                 477.800   468.079   8.1% |--|
   HMM T:                                    9.721     9.721   0.2% |
  Subspace diag:                           823.942     0.035   0.0% |
   calc_h_matrix:                          594.025   125.943   2.2% ||
    Apply H:                               468.081   458.355   7.9% |--|
     HMM T:                                  9.727     9.727   0.2% |
   diagonalize:                             21.509    21.509   0.4% |
   rotate_psi:                             208.374   208.374   3.6% ||
  calc. matrices:                         1771.720   826.839  14.3% |-----|
   Apply H:                                944.881   925.643  16.0% |-----|
    HMM T:                                  19.239    19.239   0.3% |
  diagonalize:                             364.900   364.900   6.3% |--|
  rotate_psi:                              372.633   372.633   6.4% |--|
 Density:                                  392.567     0.008   0.0% |
  Atomic density matrices:                   1.438     1.438   0.0% |
  Mix:                                     150.926   150.926   2.6% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          240.082   240.076   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              238.354     1.550   0.0% |
  Atomic:                                   42.621    22.613   0.4% |
   XC Correction:                           20.007    20.007   0.3% |
  Calculate atomic Hamiltonians:           118.849   118.849   2.1% ||
  Communicate:                               0.076     0.076   0.0% |
  Poisson:                                   0.883     0.883   0.0% |
  XC 3D grid:                               74.376    74.376   1.3% ||
 Orthonormalize:                            18.573     0.003   0.0% |
  calc_s_matrix:                             2.827     2.827   0.0% |
  inverse-cholesky:                          0.328     0.328   0.0% |
  projections:                              10.437    10.437   0.2% |
  rotate_psi_s:                              4.979     4.979   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.454    32.454   0.6% |
-------------------------------------------------------------------
Total:                                              5778.840 100.0%

Memory usage: 1013.52 MiB
Date: Mon Mar 27 11:01:15 2023
