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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 09:17:11 2023
Arch:   x86_64
Pid:    2612
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8145073.452994

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.05 MiB
  Calculator: 499.86 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:19:43  -149.143971
iter:   2 09:20:40  -141.541779  -1.29  -1.21
iter:   3 09:21:38  -154.786150  -1.42  -1.26
iter:   4 09:22:35  -134.952511  -1.47  -1.21
iter:   5 09:23:31  -124.645628  -0.58  -1.31
iter:   6 09:24:29  -120.093200  -1.67  -1.72
iter:   7 09:25:26  -117.738702  -2.24  -1.81
iter:   8 09:26:24  -117.868091  -1.81  -1.85
iter:   9 09:27:22  -116.435738  -2.45  -1.91
iter:  10 09:28:19  -115.693428  -2.39  -1.98
iter:  11 09:29:17  -115.540309  -2.68  -2.09
iter:  12 09:30:15  -115.317533  -3.30  -2.24
iter:  13 09:31:13  -115.219162  -3.24  -2.35
iter:  14 09:32:10  -115.145713c -3.04  -2.47
iter:  15 09:33:08  -115.074257c -3.53  -2.62
iter:  16 09:34:05  -115.065926c -4.15  -2.88
iter:  17 09:35:02  -115.057777c -3.90  -2.93
iter:  18 09:36:00  -115.058378c -4.38  -3.20
iter:  19 09:36:59  -115.057265c -5.24  -3.42
iter:  20 09:37:57  -115.058427c -5.40  -3.50
iter:  21 09:38:54  -115.056350c -5.55  -3.46
iter:  22 09:39:52  -115.056385c -5.91  -3.55
iter:  23 09:40:51  -115.056233c -6.01  -3.59
iter:  24 09:41:49  -115.056375c -6.18  -3.64
iter:  25 09:42:47  -115.056386c -5.88  -3.71
iter:  26 09:43:46  -115.056536c -5.96  -3.85
iter:  27 09:44:43  -115.056330c -6.13  -3.70
iter:  28 09:45:41  -115.056224c -6.98  -4.02c
iter:  29 09:46:40  -115.056304c -6.72  -4.12c
iter:  30 09:47:39  -115.056260c -7.11  -4.26c
iter:  31 09:48:37  -115.056279c -6.95  -4.37c
iter:  32 09:49:35  -115.056325c -7.22  -4.48c
iter:  33 09:50:33  -115.056251c -7.60c -4.67c

Converged after 33 iterations.

Dipole moment: (-5.264434, 0.053221, -0.043597) |e|*Ang

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

Kinetic:       -181.648457
Potential:       +9.967484
External:        +0.000000
XC:             +60.941302
Entropy (-ST):   -2.300606
Local:           -3.166277
--------------------------
Free energy:   -116.206554
Extrapolated:  -115.056251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52226    1.53090
  0   301     -0.45843    1.26571
  0   302     -0.44929    1.22274
  0   303     -0.40553    1.00773

  1   300     -0.44565    1.20539
  1   301     -0.41860    1.07298
  1   302     -0.38878    0.92412
  1   303     -0.38316    0.89627


Fermi level: -0.40398

No gap

Forces in eV/Ang:
  0 Pd   -0.00951   -0.00984    0.25505
  1 Pd    0.01351    0.01317    0.25693
  2 Pd    0.11393   -0.11444   -0.12117
  3 Pd   -0.11402    0.11351   -0.12117
  4 Pd    0.00984    0.00957   -0.31585
  5 Pd    0.13639    0.13612   -0.28032
  6 Au   -0.38749    0.17204   -0.06852
  7 Au    0.17203   -0.38748   -0.06852
  8 Pd   -0.11280   -0.11322    0.12157
  9 Au    0.18286    0.18288    0.64033
 10 Pd    0.13583    0.00760    0.11061
 11 Pd   -0.12519   -0.01365    0.09222
 12 Pd    0.23131    0.11937   -0.22740
 13 Pd   -0.11873   -0.11703   -0.10345
 14 Pd    0.27458   -0.01296   -0.02773
 15 Pd   -0.13108   -0.12238   -0.02957
 16 Pd    0.12773   -0.11747    0.07551
 17 Pd    0.11997    0.28414   -0.05000
 18 Pd    0.02411    0.11724   -0.01005
 19 Pd   -0.01382   -0.13791   -0.08655
 20 Pd    0.00795    0.13549    0.11060
 21 Pd   -0.01331   -0.12553    0.09223
 22 Pd   -0.11661   -0.11917   -0.10345
 23 Pd    0.11979    0.23087   -0.22741
 24 Pd   -0.01269    0.27431   -0.02773
 25 Pd   -0.12211   -0.13138   -0.02957
 26 Pd    0.28445    0.11969   -0.05001
 27 Pd   -0.11717    0.12745    0.07551
 28 Pd    0.11765    0.02370   -0.01005
 29 Pd   -0.13747   -0.01426   -0.08654
 30 Pd   -0.12736   -0.12769   -0.02716
 31 Pd    0.12967    0.12933   -0.06747
 32 Au   -0.33790    0.17105   -0.30691
 33 Au    0.17103   -0.33789   -0.30691
 34 Pd   -0.28458   -0.28486    0.26831
 35 Au    0.17798    0.17799    0.36914
 36 Pd   -0.13371   -0.11191    0.09647
 37 Pd   -0.11163   -0.13399    0.09645
 38 Pd   -0.02131   -0.02174   -0.14320
 39 Au    0.00934    0.00935    0.32356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987259   -0.000984   10.025505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995008    2.006765   10.025693    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999602    1.994004   11.993330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982255    0.011351   11.993331    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989194    0.000957   13.979311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007296    2.019059   13.982864    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.949460    2.022652   16.009491    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010860   -0.038748   16.009491    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976930   -0.011322   18.033947    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011944    2.023735   18.085824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001792    4.011656   10.011061    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981138    6.014977   10.009222    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011341    6.028280   11.982707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981785    3.999192   11.995103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015667    4.009599   14.008122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980549    6.004105   14.007939    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000982    6.004596   16.023894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005655    4.039310   16.011343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990620    4.022620   18.020785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992275    6.002552   18.013135    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999899    0.013549   10.011060    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981430    1.992895   10.009223    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987444    1.993530   11.995103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994741    0.023087   11.982707    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997836    0.027431   14.008122    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970551    1.992309   14.007938    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.027549    2.017417   16.011342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971045    0.012745   16.023894    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.010870    0.002370   18.020785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969015    2.004022   18.013136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986369    3.998126    9.997284    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.995729    6.029276    9.993253    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.965314    6.033447   11.974757    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.999865    3.977106   11.974757    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970647    3.982409   14.037726    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.000559    6.034142   14.047809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985734    6.005152   16.025990    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971599    3.997496   16.025988    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996973    4.008721   18.007470    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983695    6.017278   18.054147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:52:02  -125.967966  -1.52
iter:   2 09:53:03  -188.257839  -0.91  -1.70
iter:   3 09:54:03  -122.462450  -1.56  -1.30
iter:   4 09:54:56  -115.865510  -2.03  -1.88
iter:   5 09:55:57  -115.461300  -2.82  -2.36
iter:   6 09:56:59  -115.266761  -2.92  -2.48
iter:   7 09:58:00  -115.238044c -3.50  -2.68
iter:   8 09:59:01  -115.344650c -3.58  -2.77
iter:   9 10:00:02  -115.218944c -3.91  -2.57
iter:  10 10:01:03  -115.207942c -4.36  -2.93
iter:  11 10:02:04  -115.203906c -4.79  -3.09
iter:  12 10:03:05  -115.202000c -4.45  -3.18
iter:  13 10:04:06  -115.203027c -4.96  -3.40
iter:  14 10:05:07  -115.204398c -5.24  -3.37
iter:  15 10:06:07  -115.204229c -5.40  -3.44
iter:  16 10:07:08  -115.202418c -5.05  -3.32
iter:  17 10:08:08  -115.202340c -5.42  -3.68
iter:  18 10:09:10  -115.201655c -5.68  -3.68
iter:  19 10:10:11  -115.201624c -6.24  -3.85
iter:  20 10:11:11  -115.201115c -5.93  -3.90
iter:  21 10:12:13  -115.201473c -6.49  -3.96
iter:  22 10:13:13  -115.201147c -6.49  -4.08c
iter:  23 10:14:15  -115.201210c -6.96  -4.23c
iter:  24 10:15:17  -115.201288c -6.82  -4.43c
iter:  25 10:16:18  -115.201287c -7.42c -4.64c

Converged after 25 iterations.

Dipole moment: (-5.668555, -1.847716, -0.048271) |e|*Ang

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

Kinetic:       -186.387075
Potential:      +14.170581
External:        +0.000000
XC:             +61.351933
Entropy (-ST):   -2.302320
Local:           -3.185566
--------------------------
Free energy:   -116.352447
Extrapolated:  -115.201287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52123    1.51704
  0   301     -0.45998    1.25993
  0   302     -0.45303    1.22723
  0   303     -0.41238    1.02800

  1   300     -0.44704    1.19867
  1   301     -0.42398    1.08581
  1   302     -0.38969    0.91479
  1   303     -0.38612    0.89708


Fermi level: -0.40677

No gap

Forces in eV/Ang:
  0 Pd    0.01429    0.01402    0.02645
  1 Pd    0.00283    0.00255    0.04546
  2 Pd    0.03447   -0.01003   -0.00427
  3 Pd   -0.01002    0.03424   -0.00436
  4 Pd    0.07394    0.07366   -0.04295
  5 Pd   -0.04377   -0.04407    0.06932
  6 Au    0.24626   -0.08261    0.04985
  7 Au   -0.08241    0.24608    0.04991
  8 Pd    0.02300    0.02280   -0.01963
  9 Au    0.00743    0.00726    0.12238
 10 Pd    0.10372   -0.00862   -0.02906
 11 Pd   -0.09484   -0.00679   -0.08538
 12 Pd   -0.05164   -0.02953   -0.01150
 13 Pd    0.01180   -0.00968   -0.04177
 14 Pd   -0.00472   -0.00203   -0.09959
 15 Pd    0.01101   -0.01312   -0.15169
 16 Pd   -0.05144   -0.01080    0.07682
 17 Pd   -0.03512   -0.12573    0.07514
 18 Pd    0.03741    0.02385    0.00386
 19 Pd   -0.00453   -0.07684    0.05809
 20 Pd   -0.00831    0.10345   -0.02908
 21 Pd   -0.00649   -0.09495   -0.08531
 22 Pd   -0.00949    0.01162   -0.04177
 23 Pd   -0.02918   -0.05188   -0.01160
 24 Pd   -0.00189   -0.00481   -0.09959
 25 Pd   -0.01296    0.01087   -0.15180
 26 Pd   -0.12554   -0.03547    0.07511
 27 Pd   -0.01063   -0.05165    0.07688
 28 Pd    0.02410    0.03715    0.00381
 29 Pd   -0.07672   -0.00491    0.05813
 30 Pd   -0.06906   -0.06922   -0.01816
 31 Pd    0.04937    0.04897    0.01058
 32 Au    0.14457   -0.07587    0.10979
 33 Au   -0.07565    0.14437    0.10982
 34 Pd    0.05525    0.05532   -0.13417
 35 Au   -0.09301   -0.09322   -0.13867
 36 Pd    0.10945   -0.03380    0.01674
 37 Pd   -0.03368    0.10944    0.01678
 38 Pd   -0.00042   -0.00080   -0.02507
 39 Au   -0.00934   -0.00954    0.15945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988406    0.000135   10.030969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995424    2.007152   10.032859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004045    1.991715   11.991468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979972    0.015768   11.991460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995850    0.007584   13.971644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005099    2.016832   13.985556    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.966478    2.017458   16.013058    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005684   -0.021746   16.013063    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977580   -0.010695   18.033702    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.014841    2.026618   18.104487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012624    4.010987   10.009847    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971222    6.014210   10.002806    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009611    6.027132   11.978904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981373    3.996902   11.990143    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018614    4.009260   13.998980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979915    6.001445   13.994169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998001    6.002202   16.031610    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004021    4.031679   16.017372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.994223    4.026165   18.021003    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991706    5.994070   18.017209    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999262    0.024352   10.009845    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980694    1.982965   10.002812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985177    1.993097   11.990143    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993630    0.021331   11.978895    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997513    0.030367   13.998979    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967910    1.991660   13.994159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.019939    2.015748   16.017369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968669    0.009742   16.031614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.014442    0.005944   18.020999    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960549    2.003413   18.017214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978705    3.990443    9.995346    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.001682    6.035189    9.993362    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.973953    6.028837   11.980700    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.995275    3.985726   11.980703    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.972043    3.983809   14.029155    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.994520    6.028083   14.040075    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.993769    6.000794   16.028651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967254    4.005528   16.028653    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996675    4.008384   18.003500    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982985    6.016549   18.072204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:17:49  -116.137585  -2.54
iter:   2 10:18:51  -128.182339  -1.92  -2.22
iter:   3 10:19:53  -115.997715  -2.47  -1.71
iter:   4 10:20:55  -115.253402  -3.01  -2.34
iter:   5 10:21:58  -115.250498  -3.79  -2.98
iter:   6 10:22:59  -115.236141c -4.35  -2.95
iter:   7 10:24:01  -115.235931c -4.95  -3.27
iter:   8 10:25:03  -115.231564c -4.77  -3.23
iter:   9 10:26:05  -115.231565c -5.39  -3.49
iter:  10 10:27:06  -115.230697c -5.73  -3.54
iter:  11 10:28:10  -115.230720c -5.76  -3.72
iter:  12 10:29:14  -115.231154c -5.99  -3.87
iter:  13 10:30:18  -115.230757c -6.06  -3.85
iter:  14 10:31:22  -115.230460c -6.38  -3.72
iter:  15 10:32:27  -115.230311c -6.36  -4.13c
iter:  16 10:33:31  -115.230395c -6.56  -4.28c
iter:  17 10:34:36  -115.230342c -7.14  -4.25c
iter:  18 10:35:41  -115.230282c -7.06  -4.35c
iter:  19 10:36:46  -115.230327c -7.53c -4.61c

Converged after 19 iterations.

Dipole moment: (-5.908826, -3.775171, -0.051415) |e|*Ang

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

Kinetic:       -187.869844
Potential:      +15.356140
External:        +0.000000
XC:             +61.600550
Entropy (-ST):   -2.299680
Local:           -3.167334
--------------------------
Free energy:   -116.380167
Extrapolated:  -115.230327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52004    1.50918
  0   301     -0.46084    1.25954
  0   302     -0.45411    1.22790
  0   303     -0.41208    1.02182

  1   300     -0.44962    1.20652
  1   301     -0.42381    1.08030
  1   302     -0.39030    0.91315
  1   303     -0.38427    0.88331


Fermi level: -0.40771

No gap

Forces in eV/Ang:
  0 Pd    0.01763    0.01738   -0.01337
  1 Pd   -0.00822   -0.00849   -0.01774
  2 Pd   -0.03879    0.04488   -0.02093
  3 Pd    0.04492   -0.03896   -0.02102
  4 Pd   -0.01126   -0.01154    0.01816
  5 Pd    0.00495    0.00475    0.02976
  6 Au    0.02141    0.00203    0.03114
  7 Au    0.00219    0.02127    0.03119
  8 Pd    0.01930    0.01909    0.00073
  9 Au   -0.00176   -0.00197    0.11927
 10 Pd    0.02089   -0.02624   -0.01552
 11 Pd   -0.00990    0.01445   -0.03711
 12 Pd   -0.04437   -0.01769    0.00694
 13 Pd    0.03172    0.01288   -0.01691
 14 Pd   -0.02459   -0.01492   -0.01426
 15 Pd    0.01176    0.02655   -0.00429
 16 Pd   -0.02418    0.02553   -0.01307
 17 Pd   -0.01128   -0.05293    0.00053
 18 Pd    0.00110   -0.01639    0.00897
 19 Pd    0.01683   -0.01095    0.00823
 20 Pd   -0.02598    0.02073   -0.01548
 21 Pd    0.01471   -0.00988   -0.03709
 22 Pd    0.01302    0.03156   -0.01694
 23 Pd   -0.01742   -0.04458    0.00690
 24 Pd   -0.01476   -0.02473   -0.01426
 25 Pd    0.02667    0.01164   -0.00431
 26 Pd   -0.05265   -0.01149    0.00052
 27 Pd    0.02570   -0.02438   -0.01315
 28 Pd   -0.01622    0.00086    0.00897
 29 Pd   -0.01099    0.01656    0.00823
 30 Pd   -0.02546   -0.02551   -0.00827
 31 Pd    0.01674    0.01642    0.00274
 32 Au    0.02631   -0.01274   -0.04889
 33 Au   -0.01257    0.02612   -0.04885
 34 Pd    0.00189    0.00179   -0.04932
 35 Au    0.01229    0.01213   -0.04134
 36 Pd   -0.01194    0.04202   -0.01096
 37 Pd    0.04210   -0.01215   -0.01094
 38 Pd    0.00581    0.00550    0.01192
 39 Au   -0.00477   -0.00500    0.13172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990698    0.002391   10.031124    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994568    2.006257   10.032842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000627    1.996281   11.988310    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984546    0.012323   11.988289    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995867    0.007562   13.971462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005595    2.017298   13.988900    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.971413    2.017103   16.017280    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005352   -0.016830   16.017293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979708   -0.008598   18.034049    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.015676    2.027425   18.123960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017601    4.007765   10.008050    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967756    6.015734    9.997370    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004603    6.025114   11.978389    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984744    3.997673   11.986889    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016989    4.007393   13.995401    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980848    6.003748   13.990843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994870    6.004448   16.031790    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002666    4.024616   16.018507    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995132    4.025228   18.022084    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993550    5.990733   18.018774    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996079    0.029304   10.008053    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982256    1.979497    9.997379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985970    1.996443   11.986886    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991651    0.016291   11.978372    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.995668    0.028723   13.995400    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970230    1.992574   13.990829    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012915    2.014361   16.018502    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970941    0.006582   16.031786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.013532    0.006817   18.022078    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.957211    2.005217   18.018779    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.973839    3.985567    9.993912    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.005180    6.038641    9.993536    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.977926    6.026848   11.975312    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.993308    3.989673   11.975320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971819    3.983572   14.022293    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.995226    6.028767   14.034582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.993613    6.004616   16.028129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971090    4.005347   16.028135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997249    4.008913   18.003755    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982302    6.015836   18.092222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:38:18  -115.392820  -3.07
iter:   2 10:39:21  -116.989525  -2.84  -2.59
iter:   3 10:40:23  -115.357650  -3.15  -2.11
iter:   4 10:41:26  -115.243488  -4.03  -2.71
iter:   5 10:42:29  -115.244297c -4.61  -3.33
iter:   6 10:43:32  -115.239692c -5.14  -3.24
iter:   7 10:44:35  -115.239302c -5.32  -3.57
iter:   8 10:45:38  -115.238778c -5.71  -3.64
iter:   9 10:46:41  -115.238508c -5.88  -3.83
iter:  10 10:47:44  -115.239162c -6.28  -3.86
iter:  11 10:48:46  -115.238485c -6.25  -3.85
iter:  12 10:49:50  -115.238434c -6.50  -4.11c
iter:  13 10:50:53  -115.238408c -7.14  -4.33c
iter:  14 10:51:56  -115.238440c -6.72  -4.31c
iter:  15 10:52:59  -115.238454c -7.09  -4.49c
iter:  16 10:54:02  -115.238315c -7.32  -4.55c
iter:  17 10:55:04  -115.238405c -7.47c -4.42c

Converged after 17 iterations.

Dipole moment: (-5.957797, -3.837830, -0.055105) |e|*Ang

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

Kinetic:       -189.685055
Potential:      +16.872259
External:        +0.000000
XC:             +61.889670
Entropy (-ST):   -2.299001
Local:           -3.165779
--------------------------
Free energy:   -116.387906
Extrapolated:  -115.238405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52091    1.50517
  0   301     -0.46314    1.26121
  0   302     -0.45515    1.22361
  0   303     -0.41303    1.01686

  1   300     -0.45287    1.21276
  1   301     -0.42516    1.07734
  1   302     -0.39259    0.91486
  1   303     -0.38562    0.88035


Fermi level: -0.40966

No gap

Forces in eV/Ang:
  0 Pd    0.01177    0.01158   -0.00760
  1 Pd   -0.01233   -0.01253   -0.02395
  2 Pd   -0.01104   -0.00039    0.00429
  3 Pd   -0.00011   -0.01125    0.00427
  4 Pd    0.00464    0.00447    0.00340
  5 Pd   -0.00576   -0.00593   -0.02204
  6 Au   -0.02590    0.00126    0.02017
  7 Au    0.00144   -0.02600    0.02017
  8 Pd    0.00332    0.00312    0.01581
  9 Au   -0.00034   -0.00055    0.08951
 10 Pd    0.00239   -0.01096   -0.02039
 11 Pd    0.00054    0.00853   -0.02093
 12 Pd    0.01575   -0.00579   -0.00123
 13 Pd   -0.00170    0.02005    0.00554
 14 Pd   -0.00141    0.00037    0.00528
 15 Pd   -0.00295    0.00360    0.02124
 16 Pd   -0.00455    0.00292    0.00321
 17 Pd    0.00121    0.01148   -0.00473
 18 Pd   -0.00622   -0.00209    0.01168
 19 Pd    0.00632   -0.00406   -0.01119
 20 Pd   -0.01075    0.00229   -0.02032
 21 Pd    0.00877    0.00053   -0.02090
 22 Pd    0.02022   -0.00191    0.00552
 23 Pd   -0.00555    0.01557   -0.00125
 24 Pd    0.00052   -0.00160    0.00523
 25 Pd    0.00377   -0.00314    0.02122
 26 Pd    0.01170    0.00101   -0.00475
 27 Pd    0.00317   -0.00475    0.00317
 28 Pd   -0.00190   -0.00646    0.01170
 29 Pd   -0.00404    0.00607   -0.01120
 30 Pd   -0.00708   -0.00711   -0.03216
 31 Pd    0.00825    0.00802   -0.02981
 32 Au   -0.01878    0.00084   -0.05805
 33 Au    0.00095   -0.01893   -0.05802
 34 Pd    0.00767    0.00751    0.00980
 35 Au   -0.00065   -0.00082    0.01538
 36 Pd    0.00716    0.00312   -0.00315
 37 Pd    0.00334    0.00697   -0.00316
 38 Pd    0.01057    0.01036    0.00018
 39 Au   -0.00133   -0.00154    0.05664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993322    0.004973   10.030949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992615    2.004259   10.030595    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998553    1.997507   11.987502    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985814    0.010206   11.987473    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997535    0.009187   13.970712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004629    2.016294   13.987454    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.972193    2.016350   16.022130    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.004634   -0.016073   16.022145    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981029   -0.007317   18.036324    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016361    2.028069   18.146134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021353    4.004996   10.004390    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.965087    6.017343    9.991547    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004733    6.023411   11.977464    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985649    4.000384   11.985748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016655    4.006729   13.993464    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980679    6.004665   13.990505    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992663    6.005291   16.033477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002097    4.022518   16.019179    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995141    4.025142   18.024122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994997    5.987692   18.018404    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.993357    0.033028   10.004404    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983917    1.976825    9.991561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988717    1.997308   11.985740    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.990001    0.016380   11.977441    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.995035    0.028353   13.993456    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.971181    1.992370   13.990485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010865    2.013747   16.019170    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971831    0.004334   16.033465    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.013486    0.006777   18.024118    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.954176    2.006608   18.018408    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.969959    3.981677    9.988644    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.008474    6.041880    9.989481    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.978069    6.025544   11.966260    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.992031    3.989783   11.966275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973030    3.984758   14.019890    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.994455    6.027962   14.033565    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995787    6.005748   16.027909    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972258    4.007484   16.027915    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998875    4.010489   18.003270    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981766    6.015256   18.109950    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:36  -115.437732  -3.22
iter:   2 10:57:38  -117.421129  -2.73  -2.55
iter:   3 10:58:39  -115.408533  -3.04  -2.06
iter:   4 10:59:41  -115.246615  -3.90  -2.65
iter:   5 11:00:42  -115.245633c -4.62  -3.42
iter:   6 11:01:45  -115.242868c -5.13  -3.39
iter:   7 11:02:47  -115.242337c -5.49  -3.72
iter:   8 11:03:48  -115.242163c -5.98  -3.84
iter:   9 11:04:50  -115.242120c -6.05  -3.95
iter:  10 11:05:52  -115.242402c -6.34  -3.81
iter:  11 11:06:56  -115.242158c -6.46  -4.05c
iter:  12 11:07:57  -115.242165c -6.75  -4.27c
iter:  13 11:08:58  -115.242074c -7.24  -4.39c
iter:  14 11:10:00  -115.242031c -7.01  -4.44c
iter:  15 11:11:01  -115.242056c -7.08  -4.60c
iter:  16 11:12:03  -115.241948c -7.71c -4.54c

Converged after 16 iterations.

Dipole moment: (-5.969116, -4.071967, -0.058381) |e|*Ang

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

Kinetic:       -191.690656
Potential:      +18.540890
External:        +0.000000
XC:             +62.241484
Entropy (-ST):   -2.299124
Local:           -3.184103
--------------------------
Free energy:   -116.391510
Extrapolated:  -115.241948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52269    1.50087
  0   301     -0.46643    1.26285
  0   302     -0.45722    1.21950
  0   303     -0.41537    1.01391

  1   300     -0.45540    1.21082
  1   301     -0.42766    1.07519
  1   302     -0.39614    0.91792
  1   303     -0.38669    0.87120


Fermi level: -0.41259

No gap

Forces in eV/Ang:
  0 Pd    0.00214    0.00200   -0.00854
  1 Pd   -0.00571   -0.00583   -0.01274
  2 Pd    0.00167   -0.00330    0.00551
  3 Pd   -0.00309    0.00148    0.00554
  4 Pd   -0.00914   -0.00930    0.01308
  5 Pd    0.00292    0.00278   -0.01021
  6 Au   -0.01642    0.00969    0.00961
  7 Au    0.00986   -0.01656    0.00956
  8 Pd   -0.00332   -0.00349    0.02408
  9 Au    0.00398    0.00377    0.02745
 10 Pd   -0.00784   -0.00252   -0.01771
 11 Pd    0.00487    0.00543   -0.01458
 12 Pd    0.00675    0.00412   -0.00249
 13 Pd   -0.00298   -0.00244    0.00360
 14 Pd   -0.00828   -0.00063    0.01754
 15 Pd    0.00743    0.00113    0.02857
 16 Pd   -0.00211   -0.00181    0.00907
 17 Pd    0.00491    0.00669    0.00216
 18 Pd   -0.00549   -0.00374    0.01224
 19 Pd    0.00215    0.00288   -0.00615
 20 Pd   -0.00235   -0.00791   -0.01770
 21 Pd    0.00561    0.00484   -0.01453
 22 Pd   -0.00221   -0.00310    0.00359
 23 Pd    0.00426    0.00662   -0.00251
 24 Pd   -0.00045   -0.00848    0.01754
 25 Pd    0.00129    0.00726    0.02854
 26 Pd    0.00684    0.00476    0.00211
 27 Pd   -0.00162   -0.00231    0.00905
 28 Pd   -0.00355   -0.00570    0.01224
 29 Pd    0.00298    0.00198   -0.00615
 30 Pd   -0.00069   -0.00074   -0.03099
 31 Pd    0.00439    0.00425   -0.02901
 32 Au   -0.01467    0.00913   -0.02645
 33 Au    0.00927   -0.01483   -0.02641
 34 Pd    0.00164    0.00142    0.01753
 35 Au    0.00452    0.00436   -0.00216
 36 Pd    0.00122    0.00028    0.00851
 37 Pd    0.00047    0.00102    0.00850
 38 Pd   -0.00018   -0.00032    0.00242
 39 Au    0.00438    0.00419    0.00063

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.594    16.594   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.428    90.428   1.3% ||
Hamiltonian:                                12.123     0.072   0.0% |
 Atomic:                                     1.979     0.958   0.0% |
  XC Correction:                             1.021     1.021   0.0% |
 Calculate atomic Hamiltonians:              6.504     6.504   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:                                 3.513     3.513   0.1% |
LCAO initialization:                        82.740     0.454   0.0% |
 LCAO eigensolver:                           7.771     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.436     0.436   0.0% |
  Potential matrix:                          7.169     7.169   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              72.574    72.574   1.1% |
 Set positions (LCAO WFS):                   1.941     0.471   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.999     0.999   0.0% |
  ST tci:                                    0.364     0.364   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.555     0.555   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                6672.501   304.144   4.4% |-|
 Davidson:                                5661.622  1192.993  17.3% |------|
  Apply H:                                 466.535   456.544   6.6% |--|
   HMM T:                                    9.991     9.991   0.1% |
  Subspace diag:                           960.927     0.037   0.0% |
   calc_h_matrix:                          668.603   186.496   2.7% ||
    Apply H:                               482.107   471.021   6.8% |--|
     HMM T:                                 11.087    11.087   0.2% |
   diagonalize:                             15.100    15.100   0.2% |
   rotate_psi:                             277.187   277.187   4.0% |-|
  calc. matrices:                         2092.027  1146.747  16.6% |------|
   Apply H:                                945.280   925.016  13.4% |----|
    HMM T:                                  20.265    20.265   0.3% |
  diagonalize:                             416.872   416.872   6.0% |-|
  rotate_psi:                              532.268   532.268   7.7% |--|
 Density:                                  415.650     0.007   0.0% |
  Atomic density matrices:                   1.396     1.396   0.0% |
  Mix:                                     158.698   158.698   2.3% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          255.434   255.427   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              267.275     1.493   0.0% |
  Atomic:                                   52.856    31.698   0.5% |
   XC Correction:                           21.158    21.158   0.3% |
  Calculate atomic Hamiltonians:           139.017   139.017   2.0% ||
  Communicate:                               0.494     0.494   0.0% |
  Poisson:                                   1.120     1.120   0.0% |
  XC 3D grid:                               72.295    72.295   1.0% |
 Orthonormalize:                            23.811     0.003   0.0% |
  calc_s_matrix:                             4.283     4.283   0.1% |
  inverse-cholesky:                          0.327     0.327   0.0% |
  projections:                              12.713    12.713   0.2% |
  rotate_psi_s:                              6.485     6.485   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.584    35.584   0.5% |
-------------------------------------------------------------------
Total:                                              6910.564 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 11:12:21 2023
