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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 09:04:40 2023
Arch:   x86_64
Pid:    37077
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.53 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999106    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     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:07:06  -148.713740
iter:   2 09:08:01  -139.024105  -1.28  -1.21
iter:   3 09:08:56  -133.368701  -1.56  -1.27
iter:   4 09:09:50  -161.448771  -0.67  -1.31
iter:   5 09:10:46  -122.234005  -1.06  -1.33
iter:   6 09:11:41  -119.422802  -1.74  -1.79
iter:   7 09:12:37  -118.315033  -2.21  -1.76
iter:   8 09:13:28  -115.809016  -2.05  -1.87
iter:   9 09:14:16  -115.291073  -2.52  -1.97
iter:  10 09:15:13  -115.412753  -2.73  -2.06
iter:  11 09:16:10  -115.078444  -2.92  -2.08
iter:  12 09:17:05  -114.958181  -3.08  -2.22
iter:  13 09:18:00  -115.058240c -3.04  -2.38
iter:  14 09:18:56  -114.839887c -3.32  -2.37
iter:  15 09:19:53  -114.814515c -3.53  -2.60
iter:  16 09:20:50  -114.922883c -3.87  -2.73
iter:  17 09:21:47  -114.802876c -3.73  -2.54
iter:  18 09:22:44  -114.789076c -4.01  -2.84
iter:  19 09:23:40  -114.790662c -4.61  -2.93
iter:  20 09:24:35  -114.788760c -4.39  -2.97
iter:  21 09:25:31  -114.786903c -4.64  -3.06
iter:  22 09:26:26  -114.785967c -5.35  -3.39
iter:  23 09:27:22  -114.785829c -5.26  -3.64
iter:  24 09:28:17  -114.785645c -6.03  -3.83
iter:  25 09:29:11  -114.785605c -6.60  -3.82
iter:  26 09:30:06  -114.785562c -6.19  -3.96
iter:  27 09:31:01  -114.785656c -6.44  -4.14c
iter:  28 09:31:57  -114.785646c -7.20  -4.24c
iter:  29 09:32:54  -114.785712c -6.89  -4.28c
iter:  30 09:33:50  -114.785750c -7.22  -4.44c
iter:  31 09:34:48  -114.785762c -7.63c -4.60c

Converged after 31 iterations.

Dipole moment: (-4.522552, -0.218540, 0.050385) |e|*Ang

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

Kinetic:       -184.843630
Potential:      +16.689727
External:        +0.000000
XC:             +57.405224
Entropy (-ST):   -2.225333
Local:           -2.924417
--------------------------
Free energy:   -115.898429
Extrapolated:  -114.785762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49649    1.45915
  0   299     -0.43862    1.20398
  0   300     -0.42122    1.11931
  0   301     -0.40283    1.02794

  1   298     -0.42730    1.14918
  1   299     -0.41531    1.09008
  1   300     -0.37336    0.88117
  1   301     -0.36280    0.82950


Fermi level: -0.39724

No gap

Forces in eV/Ang:
  0 Pd   -0.00705   -0.12182    0.01935
  1 Pd    0.20558   -0.07409    0.06353
  2 Au    0.36771   -0.21749    0.08526
  3 Pd    0.13470    0.03008    0.03156
  4 Pd    0.00655   -0.27163    0.03313
  5 Pd   -0.00894    0.00285   -0.25849
  6 Pd   -0.12309   -0.00106    0.25107
  7 Au   -0.16604   -0.15877    0.13956
  8 Pd   -0.12458   -0.00201   -0.10251
  9 Pd   -0.11476    0.00502    0.17434
 10 Au   -0.01653    0.17795   -0.52822
 11 Au    0.12449    0.11928   -0.30465
 12 Pd   -0.15269    0.15125    0.20475
 13 Pd    0.28103   -0.02615    0.14401
 14 Pd    0.00991    0.27422    0.05404
 15 Pd   -0.01723   -0.00511   -0.26791
 16 Pd   -0.22012    0.00207    0.09718
 17 Au   -0.16423    0.15733    0.13854
 18 Pd   -0.12448    0.00337   -0.10438
 19 Pd    0.00295   -0.00410    0.02536
 20 Pd    0.00701   -0.00038    0.14796
 21 Au   -0.30700   -0.11489   -0.52821
 22 Pd   -0.27441   -0.00370   -0.09113
 23 Pd   -0.12598   -0.39393   -0.05663
 24 Pd   -0.00577   -0.27933   -0.27718
 25 Au    0.00141    0.00811    0.01266
 26 Au    0.17665   -0.00201    0.31169
 27 Pd    0.10842   -0.22589    0.21256
 28 Pd    0.12119   -0.12969    0.03594
 29 Pd    0.13813    0.00358   -0.06358
 30 Pd    0.01035   -0.00877    0.14626
 31 Pd   -0.07513    0.08404    0.16547
 32 Pd    0.15390    0.01043    0.06966
 33 Pd   -0.27974    0.38559    0.05679
 34 Pd   -0.00171    0.27185   -0.23623
 35 Pd    0.00273   -0.00384    0.06221
 36 Pd    0.23953    0.00589    0.07474
 37 Pd    0.10866    0.22749    0.21658
 38 Pd    0.11956    0.12959    0.03907
 39 Pd    0.00030   -0.00546   -0.21027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987505   -0.012182   10.001935    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014216    1.998039   10.006353    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.024981    1.983699   12.013974    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007128    0.003008   12.008604    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988865   -0.027163   14.014209    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992764    2.005733   13.985047    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975901    2.005342   16.041450    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.977053   -0.015877   16.030300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975752   -0.000201   18.011541    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982182    2.005950   18.039225    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986557    4.028691    9.947178    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006107    6.028271    9.969535    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972941    6.031468   12.025923    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021761    4.008281   12.019849    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989201    4.038318   14.016299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991935    6.015832   13.984105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966198    6.016550   16.026062    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977235    4.026629   16.030197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975762    4.011232   18.011353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993953    6.015933   18.024327    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999807   -0.000038   10.014796    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.952062    1.993959    9.947179    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.971664    2.005077   11.996335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970164   -0.039393   11.999785    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998528   -0.027933   13.983177    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982903    2.006259   14.012161    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.016770    2.005246   16.047513    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993604   -0.022589   16.037599    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011225   -0.012969   18.025385    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.996575    2.005806   18.015433    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000141    4.010019   10.014626    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975249    6.024747   10.016547    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014495    6.017387   12.012414    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.954788    4.049455   12.011127    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998934    4.038081   13.987273    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983035    6.015960   14.017117    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.023058    6.016932   16.023818    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993628    4.033645   16.038001    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011061    4.023855   18.025698    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982792    6.015798   18.000765    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:36:15  -121.988814  -1.52
iter:   2 09:37:15  -163.514754  -1.13  -1.78
iter:   3 09:38:12  -119.546692  -1.71  -1.39
iter:   4 09:39:10  -115.447320  -2.12  -1.94
iter:   5 09:40:07  -115.272721  -3.07  -2.39
iter:   6 09:41:05  -115.332643c -3.00  -2.44
iter:   7 09:42:03  -114.981679  -3.45  -2.32
iter:   8 09:43:03  -114.951653  -3.50  -2.73
iter:   9 09:44:02  -114.942376c -4.10  -2.90
iter:  10 09:45:01  -114.940823c -4.25  -3.02
iter:  11 09:46:01  -114.938367c -4.96  -3.09
iter:  12 09:47:00  -114.938970c -4.61  -3.15
iter:  13 09:47:59  -114.951189c -4.79  -3.22
iter:  14 09:48:57  -114.936291c -4.75  -3.02
iter:  15 09:49:58  -114.936632c -5.21  -3.48
iter:  16 09:50:56  -114.936365c -5.46  -3.59
iter:  17 09:51:57  -114.936030c -5.41  -3.66
iter:  18 09:52:56  -114.935904c -5.73  -3.74
iter:  19 09:53:56  -114.936243c -6.17  -3.79
iter:  20 09:54:55  -114.935797c -5.83  -3.62
iter:  21 09:55:54  -114.935580c -6.13  -3.85
iter:  22 09:56:54  -114.935519c -6.24  -3.98
iter:  23 09:57:53  -114.935468c -6.79  -4.10c
iter:  24 09:58:53  -114.935470c -6.74  -4.25c
iter:  25 09:59:53  -114.935585c -6.85  -4.50c
iter:  26 10:00:53  -114.935483c -6.79  -4.22c
iter:  27 10:01:53  -114.935487c -7.41c -4.46c

Converged after 27 iterations.

Dipole moment: (-4.493572, 6.915680, 0.055341) |e|*Ang

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

Kinetic:       -188.739167
Potential:      +19.834725
External:        +0.000000
XC:             +58.053707
Entropy (-ST):   -2.234771
Local:           -2.967366
--------------------------
Free energy:   -116.052873
Extrapolated:  -114.935487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50152    1.46256
  0   299     -0.44331    1.20650
  0   300     -0.42658    1.12519
  0   301     -0.40691    1.02750

  1   298     -0.43064    1.14509
  1   299     -0.42022    1.09376
  1   300     -0.38177    0.90209
  1   301     -0.36375    0.81387


Fermi level: -0.40141

No gap

Forces in eV/Ang:
  0 Pd   -0.02320   -0.04660    0.02513
  1 Pd    0.06191   -0.00329   -0.02784
  2 Au   -0.20700    0.09819   -0.18188
  3 Pd    0.05751   -0.14805   -0.05223
  4 Pd   -0.03547   -0.04559    0.08552
  5 Pd    0.09641   -0.00579    0.23499
  6 Pd   -0.00459   -0.00385   -0.02609
  7 Au    0.06581    0.01577   -0.03285
  8 Pd   -0.06752   -0.02712    0.04740
  9 Pd   -0.04119    0.00260    0.08507
 10 Au   -0.03011    0.01076   -0.10173
 11 Au    0.04634    0.02613   -0.09404
 12 Pd    0.07103   -0.05557   -0.07652
 13 Pd   -0.06539    0.12202   -0.12239
 14 Pd   -0.03260    0.02701   -0.01998
 15 Pd    0.01048    0.00866   -0.02179
 16 Pd   -0.00916    0.00416    0.03417
 17 Au    0.06747   -0.01559   -0.02737
 18 Pd   -0.06625    0.02720    0.04545
 19 Pd    0.00222   -0.00195    0.06738
 20 Pd   -0.00785   -0.03764    0.03674
 21 Au   -0.00885   -0.00956   -0.10236
 22 Pd    0.10598   -0.02594    0.00253
 23 Pd    0.00602    0.09221   -0.02657
 24 Pd   -0.00604   -0.00815    0.07263
 25 Au   -0.00682   -0.00650   -0.05826
 26 Au   -0.06387   -0.00574   -0.02723
 27 Pd   -0.01356    0.00728   -0.02473
 28 Pd    0.04353   -0.08624    0.05325
 29 Pd    0.08327    0.00219    0.05756
 30 Pd   -0.00461    0.03536    0.03935
 31 Pd   -0.03647    0.02942   -0.00563
 32 Pd   -0.08019    0.02652   -0.07938
 33 Pd    0.10013   -0.10456   -0.09369
 34 Pd   -0.00248    0.00984    0.13921
 35 Pd   -0.00462    0.00803    0.11811
 36 Pd   -0.02523    0.00529   -0.02538
 37 Pd   -0.01468   -0.00503   -0.01967
 38 Pd    0.04176    0.08627    0.05454
 39 Pd    0.00552   -0.00206    0.04983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985261   -0.017967   10.004505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022421    1.996853   10.004515    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.010073    1.990259   11.998050    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014083   -0.010420   12.004115    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985640   -0.034634   14.022565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001635    2.005227   14.003858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974012    2.004970   16.042002    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981209   -0.016294   16.028898    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967986   -0.002751   18.014737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976984    2.006252   18.049217    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.983557    4.031806    9.931433    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011900    6.032121    9.957161    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977742    6.028090   12.021230    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019009    4.019332   12.010162    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986284    4.044089   14.015080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992706    6.016578   13.978895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962731    6.016962   16.030397    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981567    4.027046   16.029293    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968115    4.013805   18.014345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994194    6.015703   18.030902    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999159   -0.003547   10.019974    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.947594    1.991705    9.931375    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.978275    2.002618   11.995488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969229   -0.035485   11.996638    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997897   -0.032008   13.986649    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982285    2.005750   14.006887    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.012921    2.004688   16.048678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993629   -0.024594   16.037821    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.016717   -0.022540   18.030770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.005969    2.006052   18.020038    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999835    4.013207   10.020027    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970960    6.028484   10.017988    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008856    6.019980   12.005850    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.960790    4.044297   12.003077    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998684    4.042225   13.997430    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982637    6.016662   14.028854    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.023553    6.017495   16.022342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993552    4.035877   16.038741    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016369    4.033427   18.031240    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983310    6.015541   18.002908    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:03:24  -115.299318  -2.56
iter:   2 10:04:26  -115.124395  -2.86  -2.45
iter:   3 10:05:27  -114.986570  -3.59  -2.65
iter:   4 10:06:28  -115.061400c -4.01  -2.97
iter:   5 10:07:30  -114.967910c -4.40  -2.66
iter:   6 10:08:30  -114.962378c -4.49  -3.24
iter:   7 10:09:33  -114.961321c -4.79  -3.41
iter:   8 10:10:30  -114.961298c -5.29  -3.52
iter:   9 10:11:30  -114.961475c -5.50  -3.62
iter:  10 10:12:31  -114.961573c -5.68  -3.82
iter:  11 10:13:29  -114.962132c -6.12  -3.95
iter:  12 10:14:29  -114.961392c -6.27  -3.75
iter:  13 10:15:27  -114.961362c -6.44  -4.02c
iter:  14 10:16:27  -114.961213c -6.38  -4.17c
iter:  15 10:17:25  -114.961206c -6.70  -4.40c
iter:  16 10:18:26  -114.961213c -7.18  -4.59c
iter:  17 10:19:25  -114.961227c -7.36  -4.68c
iter:  18 10:20:24  -114.961255c -7.55c -4.80c

Converged after 18 iterations.

Dipole moment: (-4.412736, 8.969307, 0.059167) |e|*Ang

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

Kinetic:       -191.004506
Potential:      +21.708046
External:        +0.000000
XC:             +58.407143
Entropy (-ST):   -2.233117
Local:           -2.955380
--------------------------
Free energy:   -116.077814
Extrapolated:  -114.961255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50060    1.45548
  0   299     -0.44265    1.19916
  0   300     -0.42580    1.11707
  0   301     -0.40733    1.02524

  1   298     -0.43155    1.14529
  1   299     -0.42073    1.09196
  1   300     -0.38436    0.91061
  1   301     -0.36080    0.79548


Fermi level: -0.40228

No gap

Forces in eV/Ang:
  0 Pd   -0.00749   -0.02998    0.01313
  1 Pd    0.02424   -0.00178    0.01325
  2 Au    0.01254    0.02927   -0.04637
  3 Pd   -0.04913    0.02682    0.01001
  4 Pd    0.00292    0.03183   -0.02310
  5 Pd   -0.03395    0.00035   -0.01780
  6 Pd    0.01202    0.00645   -0.02596
  7 Au    0.01895   -0.01048    0.05070
  8 Pd   -0.02134   -0.02278    0.02779
  9 Pd   -0.02543    0.00134    0.03509
 10 Au   -0.00831    0.01613   -0.08871
 11 Au    0.00046   -0.00243   -0.11628
 12 Pd    0.01437   -0.03285   -0.06370
 13 Pd   -0.06203   -0.00898   -0.05134
 14 Pd    0.00502   -0.02353   -0.02710
 15 Pd   -0.00535   -0.00749    0.02243
 16 Pd    0.05774   -0.01205    0.04075
 17 Au   -0.00017    0.01168    0.04178
 18 Pd   -0.02044    0.02325    0.02193
 19 Pd   -0.00760   -0.00034    0.02927
 20 Pd    0.00807   -0.01111   -0.01257
 21 Au   -0.01195   -0.00502   -0.09894
 22 Pd    0.02401    0.01335    0.03320
 23 Pd    0.02454    0.03702    0.01407
 24 Pd    0.01781    0.00499    0.03501
 25 Au   -0.00097    0.00021   -0.00582
 26 Au    0.02004   -0.00822    0.06750
 27 Pd   -0.03686    0.05425   -0.00703
 28 Pd    0.02661   -0.04305    0.02549
 29 Pd    0.02307    0.00140    0.02280
 30 Pd    0.00657    0.01881    0.01453
 31 Pd   -0.01959    0.01312   -0.00971
 32 Pd    0.01194   -0.02613   -0.00022
 33 Pd    0.04129   -0.03342   -0.04607
 34 Pd    0.01738   -0.00005    0.01641
 35 Pd   -0.01539   -0.00623   -0.01717
 36 Pd   -0.04471    0.00825    0.01168
 37 Pd   -0.02131   -0.05339   -0.01219
 38 Pd    0.02502    0.04243    0.02813
 39 Pd    0.00129   -0.00043    0.06126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983477   -0.024236   10.007156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.029121    1.995962   10.005708    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007360    1.995647   11.986670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010880   -0.011867   12.003831    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.984848   -0.034228   14.022824    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000586    2.005095   14.007683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974442    2.005642   16.039738    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984584   -0.018266   16.035197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962069   -0.006552   18.019073    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971523    2.006546   18.057833    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.981363    4.035535    9.912855    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014472    6.033601    9.937060    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980820    6.023206   12.012159    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011099    4.022163   12.000625    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985879    4.044112   14.011401    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992261    6.015893   13.978958    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.968019    6.015606   16.037410    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.982610    4.029164   16.034651    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962355    4.017677   18.017865    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993336    6.015562   18.037065    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999958   -0.006228   10.020757    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.943485    1.989886    9.911489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982839    2.003385   11.999061    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971571   -0.030653   11.997075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999885   -0.033757   13.991439    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.981941    2.005616   14.004267    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.014590    2.003444   16.058573    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.989350   -0.019227   16.037693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.022453   -0.031860   18.036056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.012741    2.006329   18.024385    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000581    4.016709   10.024291    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.966692    6.031766   10.017819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008782    6.017679   12.003642    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.967287    4.039433   11.994525    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000770    4.044597   14.002459    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980566    6.016124   14.031187    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.018876    6.018755   16.023506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991191    4.030707   16.038166    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.021833    4.042669   18.036926    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983662    6.015376   18.010723    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:21:52  -115.423984  -2.74
iter:   2 10:22:53  -118.807975  -2.40  -2.35
iter:   3 10:23:53  -115.323761  -2.70  -1.97
iter:   4 10:24:53  -114.995629  -3.57  -2.50
iter:   5 10:25:52  -114.981618  -4.22  -3.09
iter:   6 10:26:52  -114.977322c -4.75  -3.15
iter:   7 10:27:52  -114.974489c -4.97  -3.42
iter:   8 10:28:51  -114.974099c -5.40  -3.58
iter:   9 10:29:52  -114.974485c -5.66  -3.68
iter:  10 10:30:51  -114.974491c -5.82  -3.77
iter:  11 10:31:51  -114.974284c -6.10  -3.77
iter:  12 10:32:49  -114.974154c -6.47  -3.99
iter:  13 10:33:49  -114.973942c -6.37  -4.08c
iter:  14 10:34:48  -114.973948c -6.85  -4.32c
iter:  15 10:35:49  -114.973858c -6.90  -4.37c
iter:  16 10:36:48  -114.973897c -7.25  -4.43c
iter:  17 10:37:48  -114.973841c -7.38  -4.53c
iter:  18 10:38:48  -114.973842c -7.55c -4.58c

Converged after 18 iterations.

Dipole moment: (-4.273605, 9.710865, 0.061587) |e|*Ang

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

Kinetic:       -193.484683
Potential:      +23.744070
External:        +0.000000
XC:             +58.840509
Entropy (-ST):   -2.231833
Local:           -2.957822
--------------------------
Free energy:   -116.089758
Extrapolated:  -114.973842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50232    1.45374
  0   299     -0.44375    1.19408
  0   300     -0.42687    1.11169
  0   301     -0.40939    1.02477

  1   298     -0.43415    1.14747
  1   299     -0.42193    1.08721
  1   300     -0.38816    0.91878
  1   301     -0.36035    0.78305


Fermi level: -0.40444

No gap

Forces in eV/Ang:
  0 Pd   -0.00326   -0.00221   -0.00773
  1 Pd    0.01224   -0.00421    0.00897
  2 Au    0.02977    0.00165   -0.01519
  3 Pd   -0.02323    0.02718    0.01044
  4 Pd    0.01257    0.01393   -0.02572
  5 Pd   -0.02322    0.01072   -0.04661
  6 Pd    0.02517   -0.00098   -0.00032
  7 Au   -0.01591    0.02312    0.04434
  8 Pd   -0.00098   -0.00559    0.00902
  9 Pd   -0.01311    0.00178    0.00394
 10 Au   -0.00573    0.00157   -0.07085
 11 Au    0.00152    0.00034   -0.06393
 12 Pd   -0.00468   -0.00734   -0.02087
 13 Pd   -0.00736   -0.01920   -0.00676
 14 Pd    0.01020   -0.01166    0.00275
 15 Pd   -0.01456   -0.00751    0.01513
 16 Pd   -0.00658    0.00335   -0.00589
 17 Au   -0.00337   -0.02777    0.03756
 18 Pd   -0.00116    0.00481    0.01399
 19 Pd   -0.00538   -0.00081    0.03866
 20 Pd    0.00357    0.00457   -0.00459
 21 Au   -0.00526   -0.00608   -0.05285
 22 Pd   -0.01044    0.01561    0.01459
 23 Pd    0.01370    0.00752    0.00874
 24 Pd   -0.00772    0.01703   -0.00068
 25 Au    0.00626    0.01225    0.01178
 26 Au   -0.01595    0.01047    0.06011
 27 Pd    0.00953   -0.00162    0.00587
 28 Pd    0.00938   -0.00877    0.02739
 29 Pd    0.00280    0.00161    0.02151
 30 Pd    0.00634   -0.00165   -0.00337
 31 Pd   -0.00915    0.00765   -0.01329
 32 Pd   -0.00015   -0.01174    0.02336
 33 Pd    0.00875   -0.00847   -0.01551
 34 Pd   -0.00941   -0.02421   -0.03137
 35 Pd    0.02524   -0.00968   -0.03234
 36 Pd    0.00310   -0.00674    0.02486
 37 Pd    0.00178   -0.00317    0.00075
 38 Pd    0.00704    0.00737    0.01748
 39 Pd    0.00491   -0.00057    0.02008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981863   -0.027967   10.007452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.035116    1.994752   10.006969    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007237    1.999238   11.976807    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008120   -0.011595   12.004187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985693   -0.033865   14.021118    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998988    2.006553   14.006576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977922    2.005607   16.039114    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984277   -0.015464   16.043508    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958131   -0.009220   18.022599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966536    2.006984   18.063615    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.979056    4.037705    9.892405    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.016958    6.035079    9.918029    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982287    6.019717   12.004988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006823    4.022928   11.994189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986561    4.043795   14.010368    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990112    6.014731   13.979969    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967789    6.015799   16.039777    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.983529    4.025702   16.041768    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958468    4.020255   18.021841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992316    6.015337   18.046501    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000583   -0.007253   10.021605    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.940303    1.987837    9.893353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984358    2.005367   12.002171    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974145   -0.027003   11.997742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999167   -0.032729   13.993714    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982627    2.007303   14.003907    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.011700    2.004507   16.071028    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.989473   -0.018308   16.038587    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.027033   -0.038488   18.043208    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.017630    2.006722   18.030164    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001695    4.018349   10.026457    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.962902    6.034883   10.016106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.007298    6.015844   12.004836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.972160    4.035313   11.987485    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999923    4.042690   14.001843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983655    6.014667   14.029971    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.018012    6.018265   16.027260    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.990706    4.029179   16.038275    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.025928    4.049062   18.042738    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984647    6.015174   18.016741    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:40:19  -115.292572  -2.89
iter:   2 10:41:19  -116.414152  -2.68  -2.41
iter:   3 10:42:19  -115.586970  -2.89  -2.16
iter:   4 10:43:19  -114.991648  -3.72  -2.32
iter:   5 10:44:19  -114.984404  -4.53  -3.24
iter:   6 10:45:19  -114.981018c -4.84  -3.30
iter:   7 10:46:19  -114.979812c -5.04  -3.53
iter:   8 10:47:19  -114.979824c -5.75  -3.68
iter:   9 10:48:18  -114.980525c -5.71  -3.79
iter:  10 10:49:18  -114.980536c -5.90  -3.79
iter:  11 10:50:17  -114.980002c -5.97  -3.63
iter:  12 10:51:17  -114.979756c -6.47  -4.07c
iter:  13 10:52:16  -114.979703c -6.81  -4.28c
iter:  14 10:53:17  -114.979594c -6.60  -4.36c
iter:  15 10:54:16  -114.979585c -7.24  -4.51c
iter:  16 10:55:15  -114.979666c -7.58c -4.55c

Converged after 16 iterations.

Dipole moment: (-4.144903, 9.929120, 0.064422) |e|*Ang

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

Kinetic:       -196.310850
Potential:      +26.103575
External:        +0.000000
XC:             +59.316410
Entropy (-ST):   -2.231116
Local:           -2.973244
--------------------------
Free energy:   -116.095224
Extrapolated:  -114.979666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50544    1.45336
  0   299     -0.44673    1.19290
  0   300     -0.42896    1.10608
  0   301     -0.41338    1.02857

  1   298     -0.43799    1.15050
  1   299     -0.42503    1.08663
  1   300     -0.39293    0.92646
  1   301     -0.36186    0.77492


Fermi level: -0.40766

No gap

Forces in eV/Ang:
  0 Pd    0.00518    0.00961   -0.02599
  1 Pd    0.00091   -0.00209   -0.01286
  2 Au    0.01472   -0.00300    0.00031
  3 Pd   -0.00275    0.00222   -0.00633
  4 Pd    0.01517    0.01311   -0.02059
  5 Pd   -0.01278    0.00265   -0.03636
  6 Pd   -0.00794   -0.00071    0.00672
  7 Au   -0.01025   -0.00846    0.00897
  8 Pd    0.00761    0.00181    0.01419
  9 Pd   -0.00863    0.00032    0.02496
 10 Au    0.00278   -0.00256   -0.03501
 11 Au   -0.00056   -0.00168   -0.00746
 12 Pd   -0.00155   -0.00341   -0.01433
 13 Pd    0.00360    0.00097   -0.00659
 14 Pd    0.01548   -0.00917    0.00882
 15 Pd   -0.00299   -0.00353    0.02608
 16 Pd    0.00640   -0.00186   -0.01590
 17 Au   -0.01228    0.01355    0.01230
 18 Pd    0.00925   -0.00145    0.01302
 19 Pd   -0.00945   -0.00209    0.01886
 20 Pd   -0.00156    0.00733    0.00009
 21 Au   -0.00077   -0.00464   -0.00936
 22 Pd   -0.00520    0.00107   -0.01267
 23 Pd   -0.00559   -0.00676    0.00100
 24 Pd   -0.00790    0.01131    0.00223
 25 Au    0.00080    0.00276    0.03160
 26 Au    0.01876   -0.00373    0.01304
 27 Pd    0.00159    0.00194   -0.00364
 28 Pd   -0.00082    0.01292    0.02253
 29 Pd   -0.00837    0.00051    0.01101
 30 Pd    0.00230   -0.00627   -0.01940
 31 Pd   -0.00466    0.00067   -0.01071
 32 Pd   -0.00033    0.00369    0.01614
 33 Pd   -0.00449    0.00972   -0.00615
 34 Pd   -0.00869   -0.01016   -0.02152
 35 Pd    0.00112   -0.00655   -0.03468
 36 Pd    0.00277   -0.00352   -0.00458
 37 Pd    0.00160    0.00223    0.00133
 38 Pd   -0.00045   -0.01082    0.02394
 39 Pd    0.01059   -0.00171    0.00897

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.284    16.284   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.280    88.280   1.3% ||
Hamiltonian:                                13.744     0.048   0.0% |
 Atomic:                                     4.029     3.075   0.0% |
  XC Correction:                             0.954     0.954   0.0% |
 Calculate atomic Hamiltonians:              6.388     6.388   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.224     3.224   0.0% |
LCAO initialization:                        77.286     0.416   0.0% |
 LCAO eigensolver:                           6.977     0.002   0.0% |
  Calculate projections:                     0.066     0.066   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.399     0.399   0.0% |
  Potential matrix:                          6.410     6.410   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              68.003    68.003   1.0% |
 Set positions (LCAO WFS):                   1.890     0.440   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.013     1.013   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.546     0.546   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6422.505   322.561   4.8% |-|
 Davidson:                                5414.380  1188.080  17.9% |------|
  Apply H:                                 423.507   415.514   6.2% |-|
   HMM T:                                    7.993     7.993   0.1% |
  Subspace diag:                           889.719     0.032   0.0% |
   calc_h_matrix:                          601.377   176.678   2.7% ||
    Apply H:                               424.699   416.608   6.3% |--|
     HMM T:                                  8.092     8.092   0.1% |
   diagonalize:                             14.206    14.206   0.2% |
   rotate_psi:                             274.105   274.105   4.1% |-|
  calc. matrices:                         1936.918  1100.808  16.5% |------|
   Apply H:                                836.111   820.478  12.3% |----|
    HMM T:                                  15.632    15.632   0.2% |
  diagonalize:                             408.562   408.562   6.1% |-|
  rotate_psi:                              567.594   567.594   8.5% |--|
 Density:                                  398.737     0.006   0.0% |
  Atomic density matrices:                   1.549     1.549   0.0% |
  Mix:                                     149.070   149.070   2.2% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          247.994   247.988   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              263.560     1.095   0.0% |
  Atomic:                                   55.965    36.498   0.5% |
   XC Correction:                           19.468    19.468   0.3% |
  Calculate atomic Hamiltonians:           135.911   135.911   2.0% ||
  Communicate:                               0.083     0.083   0.0% |
  Poisson:                                   0.968     0.968   0.0% |
  XC 3D grid:                               69.536    69.536   1.0% |
 Orthonormalize:                            23.267     0.003   0.0% |
  calc_s_matrix:                             4.121     4.121   0.1% |
  inverse-cholesky:                          0.286     0.286   0.0% |
  projections:                              12.633    12.633   0.2% |
  rotate_psi_s:                              6.224     6.224   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      35.117    35.117   0.5% |
-------------------------------------------------------------------
Total:                                              6653.792 100.0%

Memory usage: 1012.08 MiB
Date: Mon Mar 27 10:55:34 2023
