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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 10:13:57 2023
Arch:   x86_64
Pid:    75399
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 ...

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

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

Reference energy: -8661686.411014

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: 181.73 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:16:23  -153.766642
iter:   2 10:17:13  -144.498866  -1.25  -1.20
iter:   3 10:18:06  -153.003086  -1.45  -1.27
iter:   4 10:18:56  -142.054443  -1.35  -1.23
iter:   5 10:19:48  -130.927507  -0.65  -1.30
iter:   6 10:20:38  -124.354483  -1.58  -1.64
iter:   7 10:21:29  -119.975739  -1.94  -1.78
iter:   8 10:22:19  -118.824488  -2.07  -1.85
iter:   9 10:23:10  -120.513451  -2.23  -1.99
iter:  10 10:24:02  -118.717860  -2.68  -1.96
iter:  11 10:24:55  -118.462532  -3.23  -2.14
iter:  12 10:25:48  -118.197784  -2.68  -2.21
iter:  13 10:26:40  -118.130587  -3.11  -2.42
iter:  14 10:27:34  -118.079762c -3.56  -2.57
iter:  15 10:28:32  -118.043040c -3.76  -2.61
iter:  16 10:29:29  -118.066330c -4.01  -2.73
iter:  17 10:30:25  -118.043108c -3.97  -2.70
iter:  18 10:31:21  -118.017583c -4.04  -2.76
iter:  19 10:32:17  -118.017247c -4.66  -3.01
iter:  20 10:33:13  -118.016659c -4.68  -3.08
iter:  21 10:34:10  -118.016238c -4.90  -3.16
iter:  22 10:35:07  -118.016610c -5.29  -3.32
iter:  23 10:36:04  -118.017787c -5.28  -3.41
iter:  24 10:36:59  -118.014867c -5.50  -3.46
iter:  25 10:37:52  -118.014887c -5.89  -3.75
iter:  26 10:38:48  -118.014585c -6.18  -4.01c
iter:  27 10:39:43  -118.014571c -6.76  -4.19c
iter:  28 10:40:38  -118.014565c -6.96  -4.25c
iter:  29 10:41:33  -118.014601c -6.81  -4.34c
iter:  30 10:42:28  -118.014864c -7.25  -4.35c
iter:  31 10:43:23  -118.014703c -7.61c -4.35c

Converged after 31 iterations.

Dipole moment: (-4.632439, -0.056409, 0.076567) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.528638
Potential:      +19.099124
External:        +0.000000
XC:             +61.604916
Entropy (-ST):   -2.298853
Local:           -3.040678
--------------------------
Free energy:   -119.164129
Extrapolated:  -118.014703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37379    1.42469
  0   307     -0.33348    1.24668
  0   308     -0.31617    1.16385
  0   309     -0.29913    1.07994

  1   306     -0.28684    1.01865
  1   307     -0.27587    0.96382
  1   308     -0.26324    0.90097
  1   309     -0.23568    0.76724


Fermi level: -0.28311

No gap

Forces in eV/Ang:
  0 Au   -0.17412    0.00289   -0.49872
  1 Pd   -0.00222    0.16618   -0.11591
  2 Pd   -0.12881    0.17694   -0.06030
  3 Au   -0.00042    0.00500    0.26709
  4 Pd    0.02498   -0.14044    0.15259
  5 Pd   -0.00724    0.01127    0.30366
  6 Pd    0.21034   -0.30837    0.03459
  7 Pd   -0.00079   -0.00001    0.22075
  8 Pd   -0.02853    0.00070   -0.25151
  9 Pd    0.11239   -0.21866   -0.01801
 10 Pd   -0.12247    0.00163    0.11619
 11 Pd   -0.00263   -0.17825   -0.09704
 12 Pd   -0.25295   -0.17741    0.07927
 13 Au    0.00634   -0.00265   -0.15105
 14 Pd    0.15457    0.13878   -0.02982
 15 Pd   -0.00700   -0.01244    0.29318
 16 Pd    0.08044    0.30330   -0.09682
 17 Pd    0.15572   -0.00694   -0.12037
 18 Au   -0.11260   -0.00101    0.58207
 19 Pd    0.11665    0.23465   -0.04941
 20 Au    0.10989   -0.00704   -0.45274
 21 Au    0.17390    0.00349   -0.49419
 22 Pd    0.00403    0.18836    0.10311
 23 Pd    0.13089    0.17467   -0.05982
 24 Pd   -0.00322   -0.10919    0.05093
 25 Pd   -0.01643   -0.14174    0.18667
 26 Au   -0.00099   -0.17883   -0.18533
 27 Pd   -0.21711   -0.15743    0.15961
 28 Pd    0.00351   -0.11370    0.18689
 29 Pd    0.02500    0.00005   -0.24643
 30 Pd   -0.10639   -0.27141   -0.04656
 31 Pd    0.12050    0.00147    0.11212
 32 Pd    0.00408   -0.17654    0.12288
 33 Pd    0.25411   -0.17492    0.08034
 34 Pd   -0.00041    0.11349   -0.19503
 35 Pd   -0.11878    0.13555   -0.00735
 36 Pd   -0.00138    0.14160   -0.14196
 37 Pd   -0.08706    0.15434    0.02810
 38 Au   -0.17242    0.16085    0.20153
 39 Pd   -0.00932    0.00425    0.09852
 40 Pd   -0.10219    0.25755   -0.07305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.970797    0.000289    9.950128    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993434    2.022066    9.988409    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975329    2.023141   11.999418    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993614    0.000500   12.032156    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990707   -0.014044   14.026154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992933    2.006574   14.041261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.009243    1.974611   16.019801    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993578   -0.000001   16.038417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985356    0.000070   17.996638    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004895    1.983582   18.019988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975962    4.011058   10.011619    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993394    5.998517    9.990296    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.962914    5.998601   12.013375    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994290    4.010630   11.990342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003666    4.024773   14.007912    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992957    6.015098   14.040213    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996253    6.046672   16.006660    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009229    4.010201   16.004305    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.976949    4.010794   18.079997    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005322    6.039807   18.016848    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004646    4.010191   19.981963    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.016494    0.000349    9.950581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983165    2.024284   10.010311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012193    2.022914   11.999465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982439   -0.010919   12.010540    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997461   -0.014174   14.029562    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982663    1.987564   13.992362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977393    1.989704   16.032303    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983113   -0.011370   16.035032    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001604    0.000005   17.997146    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972123    1.978306   18.017133    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011154    4.011042   10.011212    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983170    5.998688   10.012288    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.024515    5.998850   12.013481    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982721    4.022244   11.985945    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987226    4.024450   14.010159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982624    6.030502   13.996699    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990398    6.031776   16.019152    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965520    4.026980   16.036495    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998172    4.011320   18.031641    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972543    6.042097   18.014485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:44:48  -127.084691  -1.59
iter:   2 10:45:45  -181.498235  -1.02  -1.75
iter:   3 10:46:42  -124.059061  -1.66  -1.33
iter:   4 10:47:39  -118.700621  -2.06  -1.93
iter:   5 10:48:37  -118.457713  -3.01  -2.41
iter:   6 10:49:39  -118.455005c -3.15  -2.50
iter:   7 10:50:38  -118.269571c -3.50  -2.43
iter:   8 10:51:37  -118.220053c -3.53  -2.67
iter:   9 10:52:37  -118.202290c -4.17  -2.86
iter:  10 10:53:44  -118.198528c -4.12  -3.00
iter:  11 10:54:45  -118.197942c -4.68  -3.13
iter:  12 10:55:45  -118.195463c -5.04  -3.21
iter:  13 10:56:46  -118.196966c -4.71  -3.30
iter:  14 10:57:48  -118.196523c -5.28  -3.28
iter:  15 10:58:49  -118.194402c -5.38  -3.41
iter:  16 10:59:52  -118.194257c -5.46  -3.59
iter:  17 11:00:52  -118.193952c -5.49  -3.74
iter:  18 11:01:54  -118.194019c -5.70  -3.84
iter:  19 11:02:52  -118.193973c -6.34  -3.91
iter:  20 11:03:48  -118.193951c -6.08  -3.93
iter:  21 11:04:42  -118.193885c -6.33  -3.64
iter:  22 11:05:46  -118.193704c -6.39  -4.07c
iter:  23 11:06:42  -118.193653c -6.70  -4.26c
iter:  24 11:07:36  -118.193650c -6.89  -4.40c
iter:  25 11:08:33  -118.193648c -7.23  -4.59c
iter:  26 11:09:31  -118.193792c -7.30  -4.72c
iter:  27 11:10:28  -118.193622c -7.64c -4.55c

Converged after 27 iterations.

Dipole moment: (-4.755426, 2.222982, 0.084786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.396744
Potential:      +22.305974
External:        +0.000000
XC:             +62.110352
Entropy (-ST):   -2.298547
Local:           -3.063931
--------------------------
Free energy:   -119.342896
Extrapolated:  -118.193622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37362    1.40906
  0   307     -0.33623    1.24262
  0   308     -0.32328    1.18078
  0   309     -0.30683    1.10021

  1   306     -0.28968    1.01481
  1   307     -0.27894    0.96115
  1   308     -0.25674    0.85120
  1   309     -0.23749    0.75871


Fermi level: -0.28672

No gap

Forces in eV/Ang:
  0 Au   -0.01216   -0.01173   -0.17012
  1 Pd   -0.00105   -0.01864   -0.01802
  2 Pd    0.02651   -0.04906   -0.03528
  3 Au    0.00559   -0.01683   -0.11335
  4 Pd    0.01290   -0.01573   -0.00318
  5 Pd    0.01288    0.00149    0.03258
  6 Pd   -0.04835    0.09141    0.04617
  7 Pd    0.02738   -0.02006    0.06135
  8 Pd   -0.02023   -0.01248   -0.04578
  9 Pd    0.02435   -0.10038    0.01554
 10 Pd   -0.05445    0.01379   -0.00731
 11 Pd   -0.00135    0.01561    0.03606
 12 Pd    0.02589    0.06155   -0.02742
 13 Au    0.01067    0.01794    0.01303
 14 Pd   -0.04772   -0.00551    0.12260
 15 Pd    0.01424   -0.00174    0.03589
 16 Pd   -0.00384   -0.08554    0.07349
 17 Pd   -0.05806    0.01503    0.14774
 18 Au   -0.17665    0.00834    0.10602
 19 Pd    0.02736    0.09764   -0.04301
 20 Au    0.13499   -0.00040   -0.21324
 21 Au    0.01188   -0.01164   -0.16683
 22 Pd    0.00150    0.06658    0.03619
 23 Pd   -0.02735   -0.04977   -0.03248
 24 Pd   -0.00266   -0.01723   -0.11688
 25 Pd   -0.01639   -0.01984    0.06668
 26 Au   -0.00490    0.06736    0.12401
 27 Pd    0.04253    0.00045   -0.01319
 28 Pd   -0.02349    0.01549   -0.04100
 29 Pd    0.02104   -0.01288   -0.03701
 30 Pd   -0.03973   -0.12312   -0.06772
 31 Pd    0.05444    0.01396   -0.01098
 32 Pd    0.00120   -0.05418   -0.00403
 33 Pd   -0.02779    0.06170   -0.02293
 34 Pd   -0.00228   -0.01436    0.07948
 35 Pd    0.04982   -0.00475    0.03355
 36 Pd   -0.00500   -0.01445    0.06043
 37 Pd   -0.01414    0.01784    0.01352
 38 Au    0.08300   -0.05162    0.03070
 39 Pd    0.04423    0.01282    0.01781
 40 Pd   -0.03703    0.13272   -0.00127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.966924   -0.000955    9.924201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993287    2.022447    9.984743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976356    2.020343   11.994671    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994221   -0.001272   12.023625    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992486   -0.017818   14.028031    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994239    2.006902   14.049263    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.007011    1.980134   16.025367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996568   -0.002201   16.048364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982722   -0.001288   17.987950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009204    1.969386   18.021429    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968206    4.012594   10.012512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993207    5.997628    9.992834    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.962062    6.002760   12.011525    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995552    4.012558   11.989568    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000689    4.026193   14.020919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994416    6.014726   14.048424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997006    6.041718   16.013304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005135    4.011748   16.018746    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.955939    4.011693   18.100112    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010024    6.053935   18.011412    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.021048    4.010045   19.951980    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.020333   -0.000876    9.925080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983388    2.034331   10.015782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011104    2.020006   11.995032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982101   -0.014401   11.998469    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995425   -0.018417   14.039595    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982112    1.992341   14.003254    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978888    1.987457   16.033185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980589   -0.011331   16.033263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004275   -0.001407   17.989494    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.966215    1.960849   18.009029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.018881    4.012594   10.011644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983362    5.990173   10.013638    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.025175    6.003062   12.012140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982465    4.022325   11.991813    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990956    4.025907   14.013730    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982056    6.030983   14.001253    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987578    6.035984   16.021044    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.972104    4.023667   16.042801    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002885    4.012788   18.035031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966993    6.060406   18.013280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:12:02  -121.614713  -2.36
iter:   2 11:13:00  -155.793797  -1.36  -1.95
iter:   3 11:13:59  -121.876619  -2.00  -1.45
iter:   4 11:14:58  -118.442222  -2.43  -2.05
iter:   5 11:15:58  -118.262858  -3.24  -2.64
iter:   6 11:16:55  -118.243598c -3.94  -2.95
iter:   7 11:17:53  -118.246582c -4.31  -3.13
iter:   8 11:18:51  -118.236828c -4.88  -3.06
iter:   9 11:19:50  -118.235939c -4.84  -3.23
iter:  10 11:20:49  -118.233558c -4.88  -3.35
iter:  11 11:21:48  -118.232978c -5.49  -3.56
iter:  12 11:22:49  -118.232284c -5.47  -3.69
iter:  13 11:23:52  -118.232871c -6.14  -3.86
iter:  14 11:24:51  -118.232078c -6.03  -3.87
iter:  15 11:25:50  -118.231991c -6.36  -3.85
iter:  16 11:26:50  -118.232023c -6.23  -4.02c
iter:  17 11:27:50  -118.232067c -6.78  -4.36c
iter:  18 11:28:49  -118.232075c -7.12  -4.48c
iter:  19 11:29:51  -118.231997c -7.14  -4.52c
iter:  20 11:30:52  -118.232117c -7.27  -4.46c
iter:  21 11:31:56  -118.232017c -7.69c -4.68c

Converged after 21 iterations.

Dipole moment: (-4.654117, 3.171948, 0.085448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.306838
Potential:      +22.985224
External:        +0.000000
XC:             +62.296390
Entropy (-ST):   -2.296065
Local:           -3.058760
--------------------------
Free energy:   -119.380049
Extrapolated:  -118.232017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37838    1.41281
  0   307     -0.33868    1.23600
  0   308     -0.32929    1.19118
  0   309     -0.31099    1.10172

  1   306     -0.29246    1.00941
  1   307     -0.28274    0.96083
  1   308     -0.25886    0.84275
  1   309     -0.24101    0.75711


Fermi level: -0.29058

No gap

Forces in eV/Ang:
  0 Au   -0.00254   -0.00381   -0.09620
  1 Pd   -0.00098   -0.01621   -0.00542
  2 Pd    0.02341   -0.05409    0.01639
  3 Au    0.00949    0.00487   -0.07836
  4 Pd    0.00750    0.02081   -0.01057
  5 Pd   -0.00120   -0.00350   -0.01327
  6 Pd   -0.00140    0.05007    0.04498
  7 Pd   -0.02928    0.01878   -0.03537
  8 Pd   -0.01578   -0.00480   -0.00024
  9 Pd   -0.00949   -0.04294    0.00284
 10 Pd   -0.01027    0.01118   -0.00003
 11 Pd   -0.00111    0.01813    0.01715
 12 Pd    0.03845    0.04399   -0.00527
 13 Au   -0.01286   -0.00233    0.04857
 14 Pd    0.00780   -0.00779    0.02169
 15 Pd   -0.00425   -0.00835   -0.01628
 16 Pd   -0.01516   -0.05904    0.06591
 17 Pd   -0.03586   -0.00887    0.13409
 18 Au   -0.10910    0.00423    0.07430
 19 Pd   -0.01064    0.02640   -0.00076
 20 Au    0.08180    0.00689   -0.10588
 21 Au    0.00331   -0.00404   -0.09363
 22 Pd    0.00029    0.02101    0.01190
 23 Pd   -0.01943   -0.07185    0.00973
 24 Pd   -0.00763    0.03589   -0.04503
 25 Pd   -0.00653    0.02296   -0.03485
 26 Au    0.00321   -0.01806   -0.00573
 27 Pd    0.01084    0.05136   -0.01553
 28 Pd    0.02166    0.00050   -0.09265
 29 Pd    0.01073   -0.00305    0.03626
 30 Pd   -0.02431   -0.06333   -0.01185
 31 Pd    0.01279    0.01133   -0.00829
 32 Pd   -0.00018   -0.02247   -0.02027
 33 Pd   -0.03401    0.06270   -0.01215
 34 Pd    0.00907   -0.01491    0.10706
 35 Pd    0.00568   -0.00674    0.03655
 36 Pd    0.00206   -0.00568    0.03870
 37 Pd    0.03083   -0.06775    0.00672
 38 Au    0.00445    0.01359    0.05948
 39 Pd    0.10118    0.00935   -0.05578
 40 Pd   -0.02521    0.05625    0.01103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.962292   -0.002270    9.887146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993006    2.021771    9.980408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979516    2.011373   11.994259    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.996223   -0.001319   12.008317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995078   -0.017871   14.029005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994653    2.006596   14.054896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008050    1.988316   16.036755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993018   -0.000083   16.050168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978161   -0.002867   17.980177    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011215    1.951464   18.022502    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960709    4.015424   10.014376    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992879    5.998224    9.996090    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965377    6.010683   12.010529    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994046    4.013165   11.995925    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002285    4.027245   14.031483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994377    6.012899   14.053515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995695    6.032202   16.027412    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998425    4.010942   16.048863    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.923883    4.012918   18.131123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012096    6.069090   18.007726    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.045741    4.011099   19.911553    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025080   -0.002216    9.888766    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983609    2.045758   10.022093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008637    2.007812   11.993622    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980530   -0.011260   11.984545    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992966   -0.018363   14.041131    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982367    1.989626   14.005972    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979032    1.993428   16.032822    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983081   -0.012574   16.018162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007923   -0.002714   17.988793    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957436    1.936919   18.001966    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.026785    4.015458   10.011751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983483    5.979463   10.012258    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.022555    6.014348   12.010219    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983923    4.021087   12.011596    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992577    4.027124   14.022043    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982094    6.031928   14.008879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990450    6.028150   16.023597    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.974426    4.026176   16.059139    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023210    4.015289   18.028201    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958300    6.083383   18.013701    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:33:28  -122.088239  -2.20
iter:   2 11:34:30  -158.900209  -1.32  -1.93
iter:   3 11:35:33  -122.152125  -1.94  -1.43
iter:   4 11:36:38  -118.521343  -2.40  -2.03
iter:   5 11:37:40  -118.296921  -3.18  -2.61
iter:   6 11:38:44  -118.276370c -3.90  -2.93
iter:   7 11:39:48  -118.282176c -4.26  -3.06
iter:   8 11:40:53  -118.267861c -4.71  -2.98
iter:   9 11:41:55  -118.265726c -4.63  -3.16
iter:  10 11:42:56  -118.263312c -4.84  -3.31
iter:  11 11:43:59  -118.262580c -5.40  -3.49
iter:  12 11:44:59  -118.261869c -5.23  -3.61
iter:  13 11:45:59  -118.263517c -5.84  -3.78
iter:  14 11:46:59  -118.261646c -5.78  -3.69
iter:  15 11:48:01  -118.261501c -6.21  -3.70
iter:  16 11:49:04  -118.261396c -6.14  -3.87
iter:  17 11:50:07  -118.261565c -6.58  -4.15c
iter:  18 11:51:09  -118.261595c -7.00  -4.37c
iter:  19 11:52:11  -118.261485c -7.01  -4.40c
iter:  20 11:53:12  -118.261689c -7.04  -4.44c
iter:  21 11:54:15  -118.261512c -7.25  -4.46c
iter:  22 11:55:18  -118.261562c -7.68c -4.68c

Converged after 22 iterations.

Dipole moment: (-4.464196, 3.232290, 0.084327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.197560
Potential:      +24.520387
External:        +0.000000
XC:             +62.614048
Entropy (-ST):   -2.290863
Local:           -3.053005
--------------------------
Free energy:   -119.406993
Extrapolated:  -118.261562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38639    1.42140
  0   307     -0.34230    1.22500
  0   308     -0.33696    1.19952
  0   309     -0.31660    1.10011

  1   306     -0.29921    1.01347
  1   307     -0.29015    0.96818
  1   308     -0.26361    0.83694
  1   309     -0.24722    0.75841


Fermi level: -0.29651

No gap

Forces in eV/Ang:
  0 Au   -0.00463    0.00252   -0.00177
  1 Pd   -0.00060    0.00728    0.00490
  2 Pd    0.01927   -0.02859    0.00630
  3 Au   -0.01373    0.01095   -0.02971
  4 Pd    0.02071    0.00795   -0.01511
  5 Pd   -0.00941    0.00804   -0.02191
  6 Pd   -0.01639    0.03240    0.00945
  7 Pd    0.00261   -0.00533   -0.07757
  8 Pd   -0.01539    0.00099    0.04106
  9 Pd   -0.01530    0.00735    0.00684
 10 Pd    0.02550   -0.00148    0.03064
 11 Pd   -0.00050    0.00046   -0.01074
 12 Pd    0.00061    0.03033   -0.00142
 13 Au    0.01550   -0.02563    0.00899
 14 Pd    0.00916   -0.01577    0.00586
 15 Pd   -0.00890    0.00422   -0.00224
 16 Pd    0.00082   -0.01873    0.01393
 17 Pd   -0.02655   -0.00733    0.05283
 18 Au   -0.02754   -0.00770    0.04840
 19 Pd   -0.01831   -0.01094    0.01524
 20 Au    0.02642    0.00541    0.00687
 21 Au    0.00485    0.00242   -0.01652
 22 Pd    0.00176   -0.00698   -0.00446
 23 Pd   -0.01784   -0.00647    0.00248
 24 Pd    0.01136    0.00028   -0.02236
 25 Pd   -0.01964    0.01041   -0.04024
 26 Au    0.01795    0.00389   -0.01174
 27 Pd   -0.00270    0.00952   -0.01976
 28 Pd    0.00384    0.00105   -0.05680
 29 Pd   -0.01741    0.00188    0.01674
 30 Pd    0.00246   -0.01312    0.02488
 31 Pd   -0.02653   -0.00147    0.04182
 32 Pd    0.00189    0.00845    0.00371
 33 Pd   -0.00045    0.00743   -0.00512
 34 Pd   -0.00404    0.01353    0.04944
 35 Pd   -0.02494   -0.01616    0.01352
 36 Pd    0.01516   -0.00085   -0.01680
 37 Pd   -0.01222    0.00228   -0.01736
 38 Au    0.03576   -0.02163   -0.04395
 39 Pd    0.07344   -0.00502   -0.02548
 40 Pd    0.00096    0.01433    0.04102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.960104   -0.002336    9.876210    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992858    2.022892    9.979593    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982398    2.006132   11.994325    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994949   -0.000152   12.001267    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998392   -0.017565   14.027782    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993689    2.007600   14.054653    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.006319    1.993961   16.040746    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993019   -0.000603   16.042336    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975043   -0.003190   17.982427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010365    1.947052   18.023686    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.961402    4.015942   10.018855    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992730    5.997975    9.995470    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965525    6.016100   12.010098    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995854    4.010293   11.997875    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003664    4.025878   14.035599    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993411    6.013023   14.055631    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995782    6.028070   16.032356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993675    4.010039   16.062485    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.911902    4.012285   18.146246    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010935    6.072559   18.008240    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.055686    4.011941   19.900692    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.027312   -0.002295    9.876183    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983902    2.048484   10.023513    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006059    2.004716   11.993063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981612   -0.011228   11.977887    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.989797   -0.017785   14.037859    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984592    1.989829   14.005915    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978506    1.995195   16.030671    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983745   -0.012872   16.008393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006775   -0.002882   17.989450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955253    1.928372   18.002758    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.026032    4.015986   10.017240    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983770    5.977248   10.012835    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.022536    6.017542   12.009213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983660    4.022756   12.021768    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989976    4.025739   14.025669    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983926    6.032303   14.008465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988986    6.027727   16.022169    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.979761    4.023854   16.057766    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036678    4.015301   18.024306    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955992    6.091977   18.018635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:56:47  -118.280789  -3.06
iter:   2 11:57:48  -118.357818  -3.84  -3.15
iter:   3 11:58:49  -118.281021c -4.18  -2.69
iter:   4 11:59:47  -118.269646c -4.88  -3.16
iter:   5 12:00:44  -118.268865c -5.24  -3.47
iter:   6 12:01:37  -118.268150c -5.33  -3.57
iter:   7 12:02:37  -118.268052c -5.54  -3.73
iter:   8 12:03:35  -118.267891c -5.83  -3.89
iter:   9 12:04:35  -118.268303c -6.08  -4.01c
iter:  10 12:05:34  -118.267778c -6.40  -4.05c
iter:  11 12:06:32  -118.267949c -6.42  -4.04c
iter:  12 12:07:21  -118.267958c -6.77  -4.32c
iter:  13 12:08:13  -118.267916c -6.91  -4.44c
iter:  14 12:09:07  -118.267948c -7.11  -4.55c
iter:  15 12:10:01  -118.267925c -7.44c -4.70c

Converged after 15 iterations.

Dipole moment: (-4.336171, 3.205176, 0.082780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.111542
Potential:      +25.270290
External:        +0.000000
XC:             +62.767207
Entropy (-ST):   -2.288118
Local:           -3.049820
--------------------------
Free energy:   -119.411984
Extrapolated:  -118.267925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38985    1.42245
  0   307     -0.34541    1.22456
  0   308     -0.34041    1.20070
  0   309     -0.31968    1.09951

  1   306     -0.30301    1.01649
  1   307     -0.29419    0.97238
  1   308     -0.26695    0.83761
  1   309     -0.25023    0.75752


Fermi level: -0.29972

No gap

Forces in eV/Ang:
  0 Au    0.00269    0.00478    0.01216
  1 Pd   -0.00060    0.00673   -0.00909
  2 Pd   -0.00351    0.00276    0.00035
  3 Au    0.00079   -0.00465   -0.01613
  4 Pd    0.00412    0.00753   -0.00420
  5 Pd   -0.01354    0.01055   -0.01090
  6 Pd    0.00142   -0.01795    0.00858
  7 Pd   -0.01269    0.00784   -0.01407
  8 Pd    0.00360    0.00566    0.01938
  9 Pd   -0.01048    0.00514   -0.00264
 10 Pd    0.01930   -0.00318    0.02877
 11 Pd   -0.00084   -0.00694   -0.01244
 12 Pd    0.01217   -0.00824    0.00084
 13 Au   -0.00811    0.00943    0.01370
 14 Pd    0.02808    0.00018   -0.03247
 15 Pd   -0.01096   -0.01639   -0.02306
 16 Pd   -0.00691    0.01139    0.00626
 17 Pd   -0.00582   -0.00320    0.00918
 18 Au   -0.01135   -0.00557    0.03391
 19 Pd   -0.01201   -0.00715    0.01165
 20 Au    0.01884    0.00401    0.03373
 21 Au   -0.00249    0.00485    0.01134
 22 Pd    0.00159    0.00303   -0.00244
 23 Pd    0.01008   -0.00140    0.00394
 24 Pd    0.00013    0.00813    0.00745
 25 Pd    0.00200    0.01019   -0.04015
 26 Au    0.00330   -0.01472   -0.03254
 27 Pd   -0.00188   -0.00909   -0.00468
 28 Pd    0.00108   -0.00487   -0.00319
 29 Pd   -0.02622    0.00478    0.00234
 30 Pd    0.00276    0.00554    0.02239
 31 Pd   -0.01507   -0.00329    0.02464
 32 Pd    0.00150   -0.00121   -0.00049
 33 Pd   -0.00757   -0.00362    0.00334
 34 Pd    0.00303    0.00172   -0.00289
 35 Pd   -0.02387   -0.00270    0.00577
 36 Pd    0.00514    0.00340   -0.01432
 37 Pd    0.01019    0.00077   -0.00566
 38 Au    0.00969    0.01155   -0.02236
 39 Pd    0.04131   -0.00447   -0.00657
 40 Pd    0.00245   -0.01326    0.01299

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.975    19.975   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.959    96.959   1.4% ||
Hamiltonian:                                13.686     0.081   0.0% |
 Atomic:                                     3.329     2.486   0.0% |
  XC Correction:                             0.843     0.843   0.0% |
 Calculate atomic Hamiltonians:              6.900     6.900   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.326     3.326   0.0% |
LCAO initialization:                        85.093     0.396   0.0% |
 LCAO eigensolver:                           7.194     0.003   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.477     0.477   0.0% |
  Potential matrix:                          6.531     6.531   0.1% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                              75.997    75.997   1.1% |
 Set positions (LCAO WFS):                   1.506     0.339   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.848     0.848   0.0% |
  ST tci:                                    0.245     0.245   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.807     0.807   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                                6735.794   304.993   4.4% |-|
 Davidson:                                5597.829  1106.256  15.8% |-----|
  Apply H:                                 599.299   585.015   8.4% |--|
   HMM T:                                   14.284    14.284   0.2% |
  Subspace diag:                           971.082     0.042   0.0% |
   calc_h_matrix:                          722.727   139.352   2.0% ||
    Apply H:                               583.374   568.161   8.1% |--|
     HMM T:                                 15.213    15.213   0.2% |
   diagonalize:                             24.985    24.985   0.4% |
   rotate_psi:                             223.329   223.329   3.2% ||
  calc. matrices:                         2012.170   854.714  12.2% |----|
   Apply H:                               1157.456  1128.972  16.2% |-----|
    HMM T:                                  28.484    28.484   0.4% |
  diagonalize:                             538.858   538.858   7.7% |--|
  rotate_psi:                              370.165   370.165   5.3% |-|
 Density:                                  539.329     0.009   0.0% |
  Atomic density matrices:                   2.547     2.547   0.0% |
  Mix:                                     202.465   202.465   2.9% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          334.197   334.189   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              273.212     2.022   0.0% |
  Atomic:                                   41.638    21.964   0.3% |
   XC Correction:                           19.674    19.674   0.3% |
  Calculate atomic Hamiltonians:           155.921   155.921   2.2% ||
  Communicate:                               0.134     0.134   0.0% |
  Poisson:                                   1.215     1.215   0.0% |
  XC 3D grid:                               72.282    72.282   1.0% |
 Orthonormalize:                            20.431     0.004   0.0% |
  calc_s_matrix:                             3.092     3.092   0.0% |
  inverse-cholesky:                          0.374     0.374   0.0% |
  projections:                              11.968    11.968   0.2% |
  rotate_psi_s:                              4.994     4.994   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.053    32.053   0.5% |
-------------------------------------------------------------------
Total:                                              6984.444 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:10:21 2023
