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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 08:15:47 2023
Arch:   x86_64
Pid:    67469
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: 184.57 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdAu      Au   |  
 |   Pd        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 Au     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 Au     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     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 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     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 Au     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 Pd     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 Au     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 Au     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 08:17:36  -148.098506
iter:   2 08:18:17  -140.754829  -1.30  -1.21
iter:   3 08:18:51  -158.194882  -1.39  -1.26
iter:   4 08:19:32  -132.911339  -1.52  -1.20
iter:   5 08:20:07  -122.558162  -0.62  -1.33
iter:   6 08:20:48  -118.199637  -1.77  -1.72
iter:   7 08:21:21  -117.090531  -2.30  -1.81
iter:   8 08:22:03  -116.713699  -2.07  -1.85
iter:   9 08:22:38  -115.673352  -2.51  -1.92
iter:  10 08:23:19  -115.199721  -2.58  -2.00
iter:  11 08:23:54  -114.961666  -2.57  -2.08
iter:  12 08:24:35  -114.809758  -3.12  -2.19
iter:  13 08:25:10  -114.678230c -2.96  -2.28
iter:  14 08:25:50  -115.170843  -3.16  -2.46
iter:  15 08:26:25  -114.669973  -3.26  -2.28
iter:  16 08:27:08  -114.632393  -3.80  -2.58
iter:  17 08:27:42  -114.608871c -3.80  -2.71
iter:  18 08:28:23  -114.601473c -4.03  -2.93
iter:  19 08:28:58  -114.602532c -4.58  -3.14
iter:  20 08:29:38  -114.601820c -5.00  -3.28
iter:  21 08:30:13  -114.602393c -5.09  -3.29
iter:  22 08:30:54  -114.598950c -5.33  -3.34
iter:  23 08:31:28  -114.598842c -5.47  -3.59
iter:  24 08:32:09  -114.598726c -5.62  -3.68
iter:  25 08:32:44  -114.598729c -6.12  -3.80
iter:  26 08:33:25  -114.598755c -6.30  -3.88
iter:  27 08:33:59  -114.598418c -6.07  -4.01c
iter:  28 08:34:40  -114.598539c -6.53  -3.69
iter:  29 08:35:15  -114.598435c -6.80  -4.20c
iter:  30 08:35:56  -114.598459c -7.13  -4.31c
iter:  31 08:36:31  -114.598495c -7.18  -4.42c
iter:  32 08:37:11  -114.598579c -7.00  -4.56c
iter:  33 08:37:46  -114.598626c -7.60c -4.81c

Converged after 33 iterations.

Dipole moment: (-3.999080, -0.231270, -0.001904) |e|*Ang

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

Kinetic:       -177.673719
Potential:      +10.858620
External:        +0.000000
XC:             +56.265607
Entropy (-ST):   -2.186119
Local:           -2.956075
--------------------------
Free energy:   -115.691686
Extrapolated:  -114.598626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46277    1.35025
  0   299     -0.43766    1.23564
  0   300     -0.42923    1.19549
  0   301     -0.39594    1.03155

  1   298     -0.44211    1.25656
  1   299     -0.42339    1.16721
  1   300     -0.41780    1.13992
  1   301     -0.33313    0.72479


Fermi level: -0.38963

No gap

Forces in eV/Ang:
  0 Pd   -0.00069   -0.12889   -0.14213
  1 Pd    0.03465    0.04038   -0.06211
  2 Au    0.17216    0.32799   -0.33875
  3 Au    0.16532   -0.16021   -0.13036
  4 Pd    0.12772   -0.38971    0.25495
  5 Pd    0.12733    0.00011    0.14239
  6 Au    0.16830   -0.21954    0.14930
  7 Pd    0.13108   -0.11575    0.11686
  8 Pd    0.00137   -0.14274   -0.13395
  9 Pd    0.20433   -0.06498   -0.05905
 10 Pd    0.00338    0.13720    0.08836
 11 Pd   -0.10520   -0.03162    0.07880
 12 Pd   -0.00521   -0.22837   -0.08551
 13 Pd   -0.15077    0.10209   -0.07921
 14 Pd    0.13608    0.40268    0.00090
 15 Pd   -0.13147   -0.00479    0.14012
 16 Pd   -0.00749    0.16180   -0.03914
 17 Pd    0.16436    0.11118    0.08060
 18 Au   -0.00116    0.18040    0.48171
 19 Pd    0.07985    0.07829   -0.19849
 20 Pd    0.00213    0.00590   -0.04466
 21 Pd   -0.04384    0.04267   -0.09015
 22 Pd   -0.11169   -0.04087   -0.22856
 23 Au   -0.16988   -0.33848   -0.31241
 24 Pd   -0.13811   -0.13710    0.33534
 25 Au   -0.16350   -0.00276    0.18555
 26 Pd   -0.10346   -0.12662    0.34974
 27 Pd   -0.13061   -0.24129    0.24895
 28 Pd    0.00129    0.00746   -0.23081
 29 Pd   -0.22173   -0.07346   -0.02964
 30 Au    0.00375   -0.01624   -0.35673
 31 Pd    0.10091   -0.02366    0.05968
 32 Pd    0.00064    0.04616   -0.07473
 33 Pd    0.14892    0.22506   -0.21646
 34 Au   -0.18174    0.17579    0.01238
 35 Pd    0.14683    0.00405    0.14130
 36 Pd    0.00379    0.13665    0.17348
 37 Pd   -0.17468    0.23170    0.21280
 38 Pd    0.00349   -0.01163   -0.20038
 39 Pd   -0.07524    0.08102   -0.17064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988141   -0.012889    9.985787    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.997122    2.009485    9.993789    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005426    2.038247   11.971573    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010190   -0.016021   11.992412    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000982   -0.038971   14.036391    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006390    2.005459   14.025134    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005040    1.983494   16.031274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006766   -0.011575   16.028030    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988347   -0.014274   18.008397    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014091    1.998950   18.015887    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988548    4.024616   10.008836    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983138    6.013182   10.007880    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987689    5.993507   11.996897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978580    4.021105   11.997527    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001818    4.051164   14.010986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980511    6.015864   14.024908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987461    6.032524   16.012430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010094    4.022014   16.024403    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988093    4.028936   18.069963    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001643    6.024172   18.001942    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999318    0.000590    9.995534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.978377    2.009715    9.990985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987937    2.001360   11.982592    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.965774   -0.033848   11.974207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985294   -0.013710   14.044430    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.966412    2.005172   14.029451    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988760    1.992786   16.051318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969701   -0.024129   16.041239    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999235    0.000746   17.998710    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960589    1.998102   18.018827    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999480    4.009272    9.964327    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.992853    6.013978   10.005968    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999169    6.020959   11.997974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.997654    4.033402   11.983802    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.980932    4.028475   14.012133    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997445    6.016748   14.025025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999485    6.030009   16.033691    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.965294    4.034066   16.037624    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999454    4.009733   18.001754    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975238    6.024446   18.004727    ( 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 08:38:50  -122.522029  -1.46
iter:   2 08:39:25  -163.285409  -1.14  -1.79
iter:   3 08:40:06  -118.853112  -1.72  -1.38
iter:   4 08:40:42  -115.307565  -2.17  -2.00
iter:   5 08:41:23  -114.984994  -3.02  -2.35
iter:   6 08:41:59  -114.928355  -2.79  -2.50
iter:   7 08:42:41  -114.851655c -3.66  -2.50
iter:   8 08:43:16  -114.793827c -3.75  -2.61
iter:   9 08:43:56  -114.761249c -3.96  -2.76
iter:  10 08:44:32  -114.760750c -4.33  -2.97
iter:  11 08:45:14  -114.756014c -4.87  -3.04
iter:  12 08:45:53  -114.751315c -4.66  -3.14
iter:  13 08:46:30  -114.754028c -4.73  -3.33
iter:  14 08:47:11  -114.752567c -5.13  -3.41
iter:  15 08:47:48  -114.752361c -5.43  -3.34
iter:  16 08:48:28  -114.751445c -5.39  -3.62
iter:  17 08:49:04  -114.751947c -5.38  -3.65
iter:  18 08:49:46  -114.751578c -5.77  -3.74
iter:  19 08:50:22  -114.751024c -5.98  -3.82
iter:  20 08:51:03  -114.751130c -6.52  -4.04c
iter:  21 08:51:39  -114.750508c -6.19  -4.07c
iter:  22 08:52:21  -114.750779c -6.81  -4.11c
iter:  23 08:52:56  -114.750697c -6.95  -4.41c
iter:  24 08:53:37  -114.750781c -7.18  -4.41c
iter:  25 08:54:13  -114.750860c -7.27  -4.57c
iter:  26 08:54:55  -114.750853c -7.62c -4.70c

Converged after 26 iterations.

Dipole moment: (-5.130214, 7.266710, -0.001117) |e|*Ang

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

Kinetic:       -182.039509
Potential:      +14.641774
External:        +0.000000
XC:             +56.720395
Entropy (-ST):   -2.197971
Local:           -2.974528
--------------------------
Free energy:   -115.849839
Extrapolated:  -114.750853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46007    1.32724
  0   299     -0.43974    1.23368
  0   300     -0.42681    1.17168
  0   301     -0.39981    1.03839

  1   298     -0.44024    1.23601
  1   299     -0.42326    1.15441
  1   300     -0.40366    1.05761
  1   301     -0.34204    0.75469


Fermi level: -0.39213

No gap

Forces in eV/Ang:
  0 Pd    0.01897   -0.05989   -0.05994
  1 Pd    0.03789    0.01134   -0.12130
  2 Au   -0.07784   -0.15378    0.10950
  3 Au   -0.08188    0.00830    0.03565
  4 Pd   -0.02060    0.03640   -0.11383
  5 Pd   -0.00734   -0.03323    0.00864
  6 Au   -0.02744    0.11127    0.06029
  7 Pd    0.03468   -0.04557    0.05892
  8 Pd    0.01369   -0.10347   -0.01361
  9 Pd    0.06308   -0.00446    0.03579
 10 Pd    0.01142    0.12582   -0.13910
 11 Pd   -0.04303   -0.04123   -0.03754
 12 Pd    0.03010    0.05541   -0.02297
 13 Pd    0.11123    0.06472   -0.04453
 14 Pd   -0.01267   -0.02439    0.14100
 15 Pd    0.01460    0.02311    0.03979
 16 Pd    0.01527   -0.06841    0.13558
 17 Pd   -0.06578    0.02003    0.11699
 18 Au    0.00729    0.05261    0.19193
 19 Pd    0.03095    0.02924   -0.05422
 20 Pd   -0.02707   -0.01346   -0.16575
 21 Pd   -0.01675    0.01136   -0.05187
 22 Pd    0.02778    0.05414   -0.02618
 23 Au    0.09857    0.11122    0.09789
 24 Pd   -0.00053   -0.05005    0.08271
 25 Au    0.05533   -0.03334   -0.04097
 26 Pd   -0.00044    0.01087    0.04556
 27 Pd   -0.01224   -0.00432    0.04220
 28 Pd   -0.01564   -0.02435    0.02176
 29 Pd   -0.05690   -0.01025   -0.02396
 30 Au   -0.01310    0.03143   -0.21834
 31 Pd    0.04212   -0.06303   -0.12778
 32 Pd   -0.03087   -0.10867   -0.02092
 33 Pd   -0.09268   -0.00049    0.00537
 34 Au    0.02542    0.03656   -0.06345
 35 Pd   -0.02495    0.00142    0.03829
 36 Pd   -0.01467   -0.00059    0.02386
 37 Pd    0.05377   -0.00916    0.07852
 38 Pd   -0.01273    0.02634   -0.03817
 39 Pd   -0.02830    0.03007    0.01513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990044   -0.021036    9.977420    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001512    2.011288    9.980532    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000374    2.028069   11.977106    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004619   -0.017795   11.993886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000984   -0.041648   14.029054    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007724    2.002106   14.028328    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005013    1.991149   16.039794    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012403   -0.018062   16.035883    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989751   -0.027046   18.004839    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.023789    1.997440   18.018537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989756    4.039554    9.996234    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.977080    6.008504   10.005375    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990643    5.995379   11.993184    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987351    4.029302   11.991741    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002757    4.055264   14.025235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979842    6.018120   14.031208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988880    6.028255   16.025479    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006132    4.025848   16.037527    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988810    4.037187   18.097190    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006070    6.028400   17.993234    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996620   -0.000672    9.978073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975972    2.011557    9.984280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988921    2.006160   11.976223    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.972957   -0.028137   11.978998    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982990   -0.020997   14.058246    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.969333    2.001761   14.028339    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987029    1.991820   16.061617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.966337   -0.028498   16.049557    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997677   -0.001591   17.997145    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.951231    1.995870   18.015926    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.998219    4.012180    9.936472    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.998749    6.007229    9.994041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996064    6.010741   11.994645    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990725    4.037021   11.980815    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.980535    4.035031   14.005930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997319    6.016958   14.031194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998066    6.032177   16.038928    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967875    4.036917   16.049019    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998226    4.012202   17.994635    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971155    6.028801   18.003473    ( 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 08:55:48  -117.940587  -2.27
iter:   2 08:56:30  -147.324969  -1.42  -1.96
iter:   3 08:57:05  -117.605097  -2.01  -1.48
iter:   4 08:57:46  -114.936581  -2.49  -2.10
iter:   5 08:58:21  -114.824403  -3.34  -2.68
iter:   6 08:59:04  -114.794059c -3.69  -2.87
iter:   7 08:59:39  -114.801127c -4.40  -3.08
iter:   8 09:00:21  -114.788732c -4.72  -3.00
iter:   9 09:00:56  -114.786583c -4.66  -3.19
iter:  10 09:01:37  -114.784286c -5.10  -3.31
iter:  11 09:02:13  -114.782904c -5.55  -3.44
iter:  12 09:02:54  -114.783289c -5.36  -3.57
iter:  13 09:03:32  -114.781710c -5.50  -3.69
iter:  14 09:04:11  -114.782034c -6.15  -3.59
iter:  15 09:04:49  -114.781833c -6.23  -3.90
iter:  16 09:05:27  -114.781861c -6.01  -3.91
iter:  17 09:06:06  -114.782018c -6.32  -4.09c
iter:  18 09:06:44  -114.781596c -6.34  -4.09c
iter:  19 09:07:23  -114.781580c -7.04  -4.45c
iter:  20 09:08:01  -114.781428c -6.97  -4.52c
iter:  21 09:08:50  -114.781582c -7.48c -4.65c

Converged after 21 iterations.

Dipole moment: (-5.318104, 9.149706, -0.001814) |e|*Ang

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

Kinetic:       -185.333007
Potential:      +17.369810
External:        +0.000000
XC:             +57.253906
Entropy (-ST):   -2.197319
Local:           -2.973631
--------------------------
Free energy:   -115.880241
Extrapolated:  -114.781582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46179    1.32594
  0   299     -0.44335    1.24124
  0   300     -0.42723    1.16396
  0   301     -0.40118    1.03520

  1   298     -0.44010    1.22585
  1   299     -0.42416    1.14901
  1   300     -0.39973    1.02798
  1   301     -0.34715    0.76930


Fermi level: -0.39413

No gap

Forces in eV/Ang:
  0 Pd    0.00851   -0.01707   -0.04178
  1 Pd   -0.01398    0.00561   -0.03478
  2 Au    0.01282    0.03682   -0.01000
  3 Au    0.03783    0.03320   -0.01903
  4 Pd   -0.01535    0.03730    0.02566
  5 Pd   -0.00215    0.00612    0.01325
  6 Au   -0.01808    0.03901    0.06118
  7 Pd   -0.06075    0.03651   -0.00001
  8 Pd    0.01277   -0.03082    0.00414
  9 Pd   -0.00293    0.00027    0.05055
 10 Pd    0.00789    0.01167   -0.04305
 11 Pd   -0.00146   -0.00229   -0.05377
 12 Pd   -0.01506    0.00171    0.02027
 13 Pd   -0.00096   -0.04488   -0.03354
 14 Pd   -0.01007   -0.04978    0.03665
 15 Pd    0.00087    0.00012    0.02503
 16 Pd   -0.00554   -0.03907    0.06152
 17 Pd   -0.03637   -0.02379    0.04231
 18 Au    0.00027    0.00284    0.14094
 19 Pd    0.02409    0.00623    0.04098
 20 Pd   -0.00479   -0.03272   -0.04537
 21 Pd    0.00900    0.00955   -0.01864
 22 Pd    0.00610    0.00416   -0.02316
 23 Au   -0.04847   -0.00124   -0.00757
 24 Pd    0.02350    0.00306   -0.02723
 25 Au   -0.00551    0.01801    0.03424
 26 Pd    0.01971    0.05144   -0.07687
 27 Pd    0.05166    0.04871   -0.02844
 28 Pd   -0.00777   -0.02368    0.08711
 29 Pd   -0.00021    0.00014    0.00636
 30 Au   -0.00058    0.02349   -0.16098
 31 Pd    0.00120   -0.00041   -0.06114
 32 Pd    0.02243    0.03465   -0.07071
 33 Pd   -0.01484   -0.02889   -0.00953
 34 Au    0.02909   -0.04932    0.05658
 35 Pd   -0.00893    0.00119    0.01366
 36 Pd    0.00995   -0.06375   -0.01839
 37 Pd    0.03659   -0.04407    0.01669
 38 Pd   -0.00661    0.03388    0.01691
 39 Pd   -0.02593    0.00546    0.06801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991854   -0.026928    9.968331    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001680    2.012868    9.970681    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000644    2.029893   11.976695    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007744   -0.015054   11.991590    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999610   -0.039700   14.030337    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008512    2.001524   14.031823    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003456    1.998132   16.051371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007683   -0.016615   16.039497    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991896   -0.036543   18.003382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.028139    1.996604   18.025603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991228    4.047526    9.986238    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974048    6.006223    9.998049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989940    5.995404   11.993857    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990122    4.027447   11.984959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002443    4.052396   14.035462    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979145    6.019016   14.037393    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988732    6.022382   16.038138    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000726    4.024894   16.048330    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989125    4.041573   18.127461    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011142    6.031180   17.994007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994958   -0.005197    9.965305    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975944    2.013649    9.978928    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989611    2.008425   11.969881    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.969142   -0.027392   11.978699    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984410   -0.024091   14.061772    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.969151    2.002614   14.032885    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988350    1.997274   16.057661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970844   -0.025209   16.050384    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996100   -0.005422   18.006343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.946559    1.994695   18.015431    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.997659    4.016180    9.903983    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.001667    6.004385    9.981961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997597    6.011130   11.984268    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986731    4.035816   11.977558    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.983229    4.032274   14.010494    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996765    6.017205   14.035925    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998743    6.025722   16.039457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972714    4.033556   16.056505    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996933    4.017329   17.993061    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.966010    6.031548   18.010681    ( 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 09:10:06  -115.934917  -2.50
iter:   2 09:10:49  -125.859483  -1.94  -2.18
iter:   3 09:11:41  -115.491538  -2.40  -1.75
iter:   4 09:12:28  -114.849826  -3.06  -2.36
iter:   5 09:13:12  -114.819607  -3.75  -2.83
iter:   6 09:14:01  -114.812169c -4.18  -2.97
iter:   7 09:14:45  -114.801548c -4.92  -3.08
iter:   8 09:15:35  -114.800415c -4.72  -3.33
iter:   9 09:16:24  -114.799940c -5.32  -3.48
iter:  10 09:17:08  -114.798639c -5.66  -3.57
iter:  11 09:17:59  -114.799435c -5.82  -3.75
iter:  12 09:18:48  -114.798336c -5.81  -3.79
iter:  13 09:19:28  -114.798894c -6.21  -3.85
iter:  14 09:20:15  -114.798379c -6.56  -4.07c
iter:  15 09:20:57  -114.798467c -6.30  -4.03c
iter:  16 09:21:46  -114.798658c -6.43  -4.26c
iter:  17 09:22:37  -114.798449c -7.17  -4.29c
iter:  18 09:23:20  -114.798488c -7.19  -4.47c
iter:  19 09:24:09  -114.798315c -7.09  -4.53c
iter:  20 09:24:51  -114.798407c -7.81c -4.81c

Converged after 20 iterations.

Dipole moment: (-5.361728, 9.898142, -0.000875) |e|*Ang

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

Kinetic:       -189.273232
Potential:      +20.634762
External:        +0.000000
XC:             +57.922240
Entropy (-ST):   -2.196064
Local:           -2.984144
--------------------------
Free energy:   -115.896439
Extrapolated:  -114.798407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46493    1.32460
  0   299     -0.44828    1.24826
  0   300     -0.43088    1.16502
  0   301     -0.40302    1.02725

  1   298     -0.44028    1.21035
  1   299     -0.42783    1.15017
  1   300     -0.39991    1.01168
  1   301     -0.35256    0.77868


Fermi level: -0.39757

No gap

Forces in eV/Ang:
  0 Pd   -0.00399    0.01206    0.00513
  1 Pd   -0.01881   -0.00010   -0.00545
  2 Au    0.01076    0.03629   -0.04278
  3 Au    0.02363    0.01368   -0.02614
  4 Pd   -0.00293    0.02508    0.03263
  5 Pd   -0.01202    0.01274   -0.00197
  6 Au    0.00789    0.00873    0.05781
  7 Pd   -0.01620    0.04424   -0.01140
  8 Pd    0.00093    0.01304    0.03218
  9 Pd   -0.00710    0.00030    0.03827
 10 Pd   -0.00243   -0.02930   -0.00202
 11 Pd    0.00993    0.01466   -0.03249
 12 Pd   -0.01329   -0.00842    0.02668
 13 Pd    0.00934   -0.02749   -0.00906
 14 Pd    0.00046   -0.02250   -0.03224
 15 Pd    0.00329   -0.02200   -0.01669
 16 Pd   -0.01999   -0.02925    0.01385
 17 Pd   -0.02235   -0.02787    0.01394
 18 Au   -0.00560   -0.01148    0.08415
 19 Pd    0.01544   -0.00546    0.06493
 20 Pd    0.00511   -0.01419   -0.01124
 21 Pd    0.01399    0.00132   -0.00206
 22 Pd    0.00027    0.01621   -0.03705
 23 Au   -0.02423   -0.00817   -0.04870
 24 Pd    0.00667    0.01463   -0.03884
 25 Au    0.00952    0.00905   -0.01037
 26 Pd   -0.00823   -0.00640   -0.01619
 27 Pd    0.01092    0.01520   -0.00569
 28 Pd    0.00253    0.00238    0.02691
 29 Pd    0.00326   -0.00034    0.03166
 30 Au    0.00421    0.00613   -0.06975
 31 Pd   -0.00528    0.01901   -0.01873
 32 Pd    0.00708   -0.00680   -0.04099
 33 Pd   -0.00553   -0.01229   -0.02578
 34 Au   -0.01376   -0.00773    0.00521
 35 Pd    0.00626   -0.01435   -0.00759
 36 Pd    0.01807   -0.00329   -0.01291
 37 Pd    0.03565   -0.00905    0.02808
 38 Pd    0.00206    0.00626    0.04162
 39 Pd   -0.01781   -0.00318    0.05185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992344   -0.029184    9.963835    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999932    2.013865    9.962989    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001113    2.033571   11.971267    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.011075   -0.012438   11.987079    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998687   -0.035811   14.033994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007247    2.002449   14.033550    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004163    2.003883   16.066646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005002   -0.010870   16.041000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993143   -0.041086   18.007004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.031054    1.995967   18.034722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991665    4.049560    9.979211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972984    6.006521    9.989789    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988384    5.994570   11.997304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994823    4.024641   11.979701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002659    4.048969   14.037619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979242    6.016456   14.038538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985911    6.014668   16.048053    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994338    4.021197   16.057648    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988540    4.043434   18.158171    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016462    6.032381   18.002187    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994488   -0.009303    9.954606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.977501    2.015054    9.975017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990142    2.012999   11.960217    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.965902   -0.026942   11.972185    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985335   -0.024762   14.060500    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.971342    2.003434   14.032527    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987052    1.997876   16.056472    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973216   -0.022849   16.051957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.995550   -0.006968   18.013297    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.943018    1.993653   18.019476    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.997800    4.019270    9.874618    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.003380    6.004634    9.971772    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998423    6.007525   11.973407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982692    4.034429   11.971605    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.981878    4.031837   14.011252    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997532    6.015090   14.037970    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001443    6.023571   16.038985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980637    4.031741   16.066465    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996493    4.020711   17.997192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.960382    6.033129   18.020957    ( 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 09:26:00  -115.521261  -2.55
iter:   2 09:26:41  -115.275499  -2.41  -2.23
iter:   3 09:27:15  -114.880501  -3.39  -2.45
iter:   4 09:27:57  -114.856308  -4.01  -2.74
iter:   5 09:28:33  -114.813586c -4.56  -2.76
iter:   6 09:29:14  -114.808532c -4.44  -3.20
iter:   7 09:29:49  -114.807422c -4.98  -3.41
iter:   8 09:30:32  -114.807211c -5.57  -3.56
iter:   9 09:31:07  -114.806846c -5.37  -3.63
iter:  10 09:31:48  -114.809467c -5.76  -3.79
iter:  11 09:32:24  -114.806944c -6.00  -3.63
iter:  12 09:33:04  -114.807144c -6.53  -3.89
iter:  13 09:33:38  -114.807115c -6.16  -4.06c
iter:  14 09:34:21  -114.807021c -6.44  -4.23c
iter:  15 09:34:56  -114.806981c -6.67  -4.36c
iter:  16 09:35:38  -114.806726c -7.09  -4.50c
iter:  17 09:36:13  -114.806989c -7.39  -4.39c
iter:  18 09:36:54  -114.806900c -7.87c -4.60c

Converged after 18 iterations.

Dipole moment: (-5.361794, 9.798289, -0.000524) |e|*Ang

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

Kinetic:       -193.355220
Potential:      +24.024538
External:        +0.000000
XC:             +58.620307
Entropy (-ST):   -2.195391
Local:           -2.998829
--------------------------
Free energy:   -115.904595
Extrapolated:  -114.806900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46871    1.32470
  0   299     -0.45345    1.25482
  0   300     -0.43534    1.16839
  0   301     -0.40567    1.02166

  1   298     -0.44052    1.19346
  1   299     -0.43214    1.15282
  1   300     -0.40010    0.99383
  1   301     -0.35772    0.78533


Fermi level: -0.40134

No gap

Forces in eV/Ang:
  0 Pd   -0.00342    0.01606    0.02209
  1 Pd   -0.00918   -0.00167    0.00034
  2 Au    0.00998    0.00967   -0.02354
  3 Au    0.00377   -0.00936   -0.00688
  4 Pd    0.00611    0.00271    0.01672
  5 Pd   -0.01506    0.00873   -0.01886
  6 Au   -0.00544   -0.01404    0.01510
  7 Pd    0.00197   -0.01350   -0.00681
  8 Pd   -0.00374    0.02066    0.03274
  9 Pd   -0.00128    0.00059    0.03530
 10 Pd   -0.00204   -0.02325    0.01727
 11 Pd   -0.00041    0.01313   -0.00210
 12 Pd    0.00290   -0.00496    0.00090
 13 Pd   -0.00309    0.00022   -0.01738
 14 Pd    0.00280   -0.01003   -0.04805
 15 Pd   -0.00761   -0.00083   -0.01626
 16 Pd    0.00820    0.00673   -0.00766
 17 Pd    0.01240    0.00735   -0.00044
 18 Au   -0.00160   -0.00780    0.03098
 19 Pd    0.00160   -0.00503    0.02956
 20 Pd    0.00495    0.00378    0.00521
 21 Pd    0.00665   -0.00147   -0.01093
 22 Pd    0.00026    0.00743   -0.02409
 23 Au   -0.00643   -0.01442   -0.02098
 24 Pd    0.00261    0.01360   -0.04361
 25 Au    0.00111    0.01152   -0.01011
 26 Pd    0.00562   -0.00397    0.00554
 27 Pd   -0.00191   -0.00295    0.00206
 28 Pd    0.00362    0.01127   -0.00869
 29 Pd   -0.00128   -0.00252    0.04014
 30 Au    0.00291   -0.00664   -0.00330
 31 Pd    0.00200    0.01613    0.00653
 32 Pd   -0.00007   -0.00624   -0.01135
 33 Pd   -0.00082    0.00522   -0.02486
 34 Au    0.00285   -0.00779    0.01333
 35 Pd    0.00516   -0.00718   -0.02381
 36 Pd   -0.00547    0.01349   -0.00335
 37 Pd   -0.01010   -0.00470    0.00233
 38 Pd    0.00450   -0.01204    0.02794
 39 Pd   -0.00502   -0.00139    0.02728

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.879    15.879   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.483    68.483   1.4% ||
Hamiltonian:                                13.721     0.042   0.0% |
 Atomic:                                     6.538     5.955   0.1% |
  XC Correction:                             0.583     0.583   0.0% |
 Calculate atomic Hamiltonians:              4.331     4.331   0.1% |
 Communicate:                                0.086     0.086   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 2.693     2.693   0.1% |
LCAO initialization:                        55.911     0.321   0.0% |
 LCAO eigensolver:                           4.950     0.001   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.205     0.205   0.0% |
  Potential matrix:                          4.680     4.680   0.1% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              49.539    49.539   1.0% |
 Set positions (LCAO WFS):                   1.100     0.205   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.616     0.616   0.0% |
  ST tci:                                    0.214     0.214   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.448     0.448   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4694.273   458.576   9.4% |---|
 Davidson:                                3652.754   748.142  15.3% |-----|
  Apply H:                                 315.853   309.172   6.3% |--|
   HMM T:                                    6.681     6.681   0.1% |
  Subspace diag:                           618.750     0.029   0.0% |
   calc_h_matrix:                          435.575   114.212   2.3% ||
    Apply H:                               321.363   314.312   6.4% |--|
     HMM T:                                  7.051     7.051   0.1% |
   diagonalize:                             15.621    15.621   0.3% |
   rotate_psi:                             167.525   167.525   3.4% ||
  calc. matrices:                         1347.358   700.839  14.4% |-----|
   Apply H:                                646.519   632.571  13.0% |----|
    HMM T:                                  13.947    13.947   0.3% |
  diagonalize:                             283.670   283.670   5.8% |-|
  rotate_psi:                              338.980   338.980   6.9% |--|
 Density:                                  335.686     0.006   0.0% |
  Atomic density matrices:                   1.146     1.146   0.0% |
  Mix:                                     123.249   123.249   2.5% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          211.189   211.184   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              233.668     0.885   0.0% |
  Atomic:                                   77.099    62.514   1.3% ||
   XC Correction:                           14.585    14.585   0.3% |
  Calculate atomic Hamiltonians:            93.966    93.966   1.9% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   0.647     0.647   0.0% |
  XC 3D grid:                               61.042    61.042   1.3% ||
 Orthonormalize:                            13.588     0.002   0.0% |
  calc_s_matrix:                             2.320     2.320   0.0% |
  inverse-cholesky:                          0.398     0.398   0.0% |
  projections:                               7.439     7.439   0.2% |
  rotate_psi_s:                              3.429     3.429   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.584    29.584   0.6% |
-------------------------------------------------------------------
Total:                                              4878.322 100.0%

Memory usage: 1010.13 MiB
Date: Mon Mar 27 09:37:06 2023
