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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    91700
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: -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: 182.46 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Au     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 Pd     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 Au     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 Pd     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 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     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 Pd     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 Au     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 Au     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 Pd     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 11:17:30  -152.347416
iter:   2 11:18:17  -142.715764  -1.30  -1.20
iter:   3 11:19:02  -146.192549  -1.47  -1.27
iter:   4 11:19:47  -162.898516  -0.99  -1.26
iter:   5 11:20:31  -140.498284  -0.59  -1.26
iter:   6 11:21:16  -126.564574  -1.66  -1.67
iter:   7 11:22:01  -120.240978  -1.62  -1.78
iter:   8 11:22:46  -120.133671  -2.41  -1.80
iter:   9 11:23:31  -119.660128  -2.11  -1.88
iter:  10 11:24:16  -117.835729  -2.46  -1.96
iter:  11 11:25:02  -117.731553  -2.69  -2.11
iter:  12 11:25:47  -117.780538c -2.92  -2.20
iter:  13 11:26:32  -117.593626c -3.35  -2.25
iter:  14 11:27:17  -117.525469c -3.09  -2.38
iter:  15 11:28:02  -117.499803c -3.69  -2.54
iter:  16 11:28:47  -117.466383c -3.89  -2.62
iter:  17 11:29:32  -117.445667c -4.16  -2.74
iter:  18 11:30:18  -117.437735c -3.87  -2.87
iter:  19 11:31:03  -117.436803c -4.48  -3.10
iter:  20 11:31:48  -117.437084c -4.89  -3.18
iter:  21 11:32:33  -117.435161c -5.03  -3.27
iter:  22 11:33:18  -117.436519c -5.25  -3.44
iter:  23 11:34:03  -117.434519c -5.39  -3.40
iter:  24 11:34:48  -117.434507c -5.83  -3.67
iter:  25 11:35:34  -117.434686c -5.87  -3.82
iter:  26 11:36:20  -117.434666c -6.81  -3.91
iter:  27 11:37:04  -117.434713c -6.42  -3.97
iter:  28 11:37:47  -117.434720c -6.65  -4.01c
iter:  29 11:38:32  -117.434622c -6.79  -4.00c
iter:  30 11:39:17  -117.434585c -6.93  -4.23c
iter:  31 11:40:03  -117.434627c -7.26  -4.52c
iter:  32 11:41:03  -117.434667c -7.36  -4.67c
iter:  33 11:41:57  -117.434688c -7.85c -4.77c

Converged after 33 iterations.

Dipole moment: (-3.770275, -0.103598, 0.221063) |e|*Ang

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

Kinetic:       -188.816010
Potential:      +15.571273
External:        +0.000000
XC:             +60.020326
Entropy (-ST):   -2.288973
Local:           -3.065790
--------------------------
Free energy:   -118.579175
Extrapolated:  -117.434688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27266    1.31684
  0   307     -0.25614    1.24072
  0   308     -0.22735    1.10120
  0   309     -0.19682    0.94898

  1   306     -0.24085    1.16748
  1   307     -0.21493    1.03946
  1   308     -0.18813    0.90575
  1   309     -0.15915    0.76506


Fermi level: -0.20704

No gap

Forces in eV/Ang:
  0 Pd    0.00404   -0.12229   -0.00772
  1 Au    0.18543   -0.00154   -0.45913
  2 Au   -0.21216    0.17004   -0.12922
  3 Pd    0.24604   -0.16053   -0.19382
  4 Au   -0.17100   -0.16731    0.00090
  5 Pd    0.26623    0.01973   -0.03249
  6 Au   -0.02994    0.34982    0.11404
  7 Pd    0.43830   -0.00559    0.30535
  8 Au    0.00331   -0.18661    0.47324
  9 Pd    0.20084    0.08748    0.24763
 10 Pd    0.00733    0.10847    0.00803
 11 Pd   -0.01744    0.00098    0.22630
 12 Pd    0.02877   -0.10711   -0.19790
 13 Pd    0.01242    0.15932   -0.23081
 14 Pd   -0.10167    0.11512    0.01148
 15 Au   -0.00364   -0.01189   -0.01507
 16 Pd   -0.15108   -0.23223    0.19559
 17 Pd    0.00289    0.00436    0.26643
 18 Pd    0.02788    0.11836    0.20566
 19 Pd    0.07336   -0.10793    0.15982
 20 Pd   -0.00157    0.00417   -1.13506
 21 Pd   -0.00300    0.01938    0.11126
 22 Pd   -0.13917   -0.00537    0.13664
 23 Pd    0.15654   -0.11905   -0.06511
 24 Pd   -0.25560    0.02991   -0.06911
 25 Pd    0.13402    0.14463    0.00913
 26 Pd   -0.25772    0.00010    0.00642
 27 Pd    0.02555   -0.14554    0.19444
 28 Pd   -0.40528   -0.12635    0.05691
 29 Pd   -0.03090    0.01560   -0.21658
 30 Pd   -0.20649    0.09202   -0.06007
 31 Pd   -0.00948   -0.01574    0.10862
 32 Au    0.01036    0.00480   -0.30480
 33 Pd   -0.01934    0.11022   -0.16792
 34 Pd   -0.00661   -0.03343   -0.05415
 35 Au    0.15259   -0.17727    0.02814
 36 Pd    0.01035    0.00831   -0.02480
 37 Pd    0.13994    0.13604    0.28837
 38 Pd   -0.00303    0.13700    0.29648
 39 Pd   -0.02484   -0.00882    0.07982
 40 Pd   -0.06515   -0.10096   -0.17541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988613   -0.012229    9.999228    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012200    2.005294    9.954087    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.966993    2.022451   11.992525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018260   -0.016053   11.986065    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971109   -0.016731   14.010985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020279    2.007421   14.007646    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985216    2.040429   16.027746    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.037487   -0.000559   16.046877    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988541   -0.018661   18.069114    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013740    2.014195   18.046553    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988942    4.021742   10.000803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991913    6.016440   10.022630    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991086    6.005632   11.985657    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994899    4.026827   11.982367    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978042    4.022407   14.012043    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993293    6.015153   14.009388    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973101    5.993119   16.035902    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993946    4.011331   16.042985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990998    4.022731   18.042355    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000993    6.005549   18.037771    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993500    4.011312   19.913731    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998804    0.001938   10.011126    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968845    2.004910   10.013664    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014758    1.993542   11.998936    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.957201    0.002991   11.998536    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012506    0.014463   14.011808    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956989    2.005458   14.011537    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001658    1.990893   16.035786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.942234   -0.012635   16.022033    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996014    0.001560   18.000132    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.962112    2.014650   18.015783    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998156    4.009321   10.010862    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983798    6.016822    9.969520    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997170    6.027364   11.988655    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982101    4.007551   12.000033    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014363    3.993167   14.013709    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983797    6.017173   14.008415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013098    6.029947   16.045179    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982459    4.024595   16.045990    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996620    4.010013   18.029771    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976246    6.006246   18.004248    ( 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 11:43:10  -127.942883  -1.44
iter:   2 11:43:58  -189.217081  -0.91  -1.72
iter:   3 11:44:46  -124.415752  -1.44  -1.29
iter:   4 11:45:34  -119.110811  -2.02  -1.90
iter:   5 11:46:22  -118.378151  -2.59  -2.24
iter:   6 11:47:10  -118.070054  -3.61  -2.28
iter:   7 11:47:58  -117.853014  -2.77  -2.49
iter:   8 11:48:46  -117.746186  -3.82  -2.54
iter:   9 11:49:35  -117.707411c -3.57  -2.73
iter:  10 11:50:24  -117.696136c -3.98  -2.87
iter:  11 11:51:12  -117.707355c -4.22  -3.01
iter:  12 11:52:01  -117.688670c -4.77  -2.94
iter:  13 11:52:50  -117.686663c -4.98  -3.17
iter:  14 11:53:38  -117.688375c -4.78  -3.29
iter:  15 11:54:26  -117.687949c -4.98  -3.35
iter:  16 11:55:15  -117.687610c -5.50  -3.57
iter:  17 11:56:03  -117.687293c -5.28  -3.64
iter:  18 11:56:51  -117.687665c -5.66  -3.68
iter:  19 11:57:39  -117.686516c -5.59  -3.55
iter:  20 11:58:27  -117.686181c -6.19  -3.80
iter:  21 11:59:15  -117.685970c -6.15  -4.00c
iter:  22 12:00:03  -117.685986c -6.68  -4.27c
iter:  23 12:00:51  -117.685998c -6.91  -4.32c
iter:  24 12:01:39  -117.686221c -6.60  -4.32c
iter:  25 12:02:27  -117.686118c -7.02  -4.22c
iter:  26 12:03:15  -117.686163c -7.33  -4.40c
iter:  27 12:04:02  -117.686163c -7.47c -4.71c

Converged after 27 iterations.

Dipole moment: (-4.597039, 2.428079, 0.216297) |e|*Ang

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

Kinetic:       -192.981736
Potential:      +19.056640
External:        +0.000000
XC:             +60.460722
Entropy (-ST):   -2.299449
Local:           -3.072064
--------------------------
Free energy:   -118.835887
Extrapolated:  -117.686163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27619    1.30929
  0   307     -0.25586    1.21475
  0   308     -0.23537    1.11515
  0   309     -0.20392    0.95847

  1   306     -0.24703    1.17223
  1   307     -0.22274    1.05247
  1   308     -0.19138    0.89610
  1   309     -0.16944    0.78926


Fermi level: -0.21223

No gap

Forces in eV/Ang:
  0 Pd    0.01186   -0.01876    0.03417
  1 Au    0.03582   -0.01032   -0.21367
  2 Au    0.12609   -0.05773   -0.00630
  3 Pd   -0.02971    0.09347   -0.02665
  4 Au    0.03028    0.08591    0.09674
  5 Pd   -0.04016   -0.04384   -0.05799
  6 Au    0.01411   -0.13932    0.06909
  7 Pd   -0.07668    0.00314    0.12692
  8 Au   -0.01044   -0.01897    0.12527
  9 Pd    0.04616   -0.13512    0.06538
 10 Pd    0.00627    0.03387   -0.08346
 11 Pd    0.00325    0.00405    0.02709
 12 Pd   -0.07377    0.01166   -0.06252
 13 Pd    0.04420   -0.06331   -0.06282
 14 Pd   -0.01940    0.01283   -0.01659
 15 Au    0.07907   -0.01146    0.11634
 16 Pd    0.02170    0.04504    0.10031
 17 Pd    0.09301    0.04669    0.06809
 18 Pd   -0.13014    0.04734    0.13108
 19 Pd    0.03874    0.10049    0.03140
 20 Pd    0.00752    0.00937   -0.55135
 21 Pd    0.01700    0.00036   -0.06860
 22 Pd   -0.08842   -0.00333   -0.00531
 23 Pd   -0.06328    0.01259   -0.07734
 24 Pd   -0.00964   -0.07358   -0.05201
 25 Pd   -0.01800   -0.03244   -0.00805
 26 Pd    0.03778   -0.02370    0.10162
 27 Pd   -0.00062    0.06933    0.08863
 28 Pd    0.07931    0.02699    0.06571
 29 Pd    0.00616    0.00912    0.08844
 30 Pd   -0.07208    0.00810    0.00759
 31 Pd    0.02132    0.00331    0.03819
 32 Au   -0.01630   -0.00333   -0.21439
 33 Pd    0.08317   -0.03822   -0.00042
 34 Pd   -0.05237    0.10958   -0.04926
 35 Au   -0.01270    0.08403    0.07378
 36 Pd   -0.06454   -0.04369   -0.05114
 37 Pd   -0.03209   -0.09033   -0.00053
 38 Pd   -0.08629    0.02830    0.12493
 39 Pd    0.13637   -0.00285    0.00330
 40 Pd   -0.03633   -0.03563    0.04355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990167   -0.017563   10.003225    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.021191    2.003990    9.916505    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977185    2.019594   11.988547    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.020724   -0.008579   11.977990    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970578   -0.010352   14.022865    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021962    2.002536   13.999732    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986203    2.032032   16.039045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.038963   -0.000313   16.070011    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987343   -0.025616   18.096211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.024382    1.999802   18.060711    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989893    4.028585    9.990772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991879    6.016961   10.031566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982758    6.004403   11.973084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000625    4.023020   11.968940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973142    4.026836   14.010294    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.002895    6.013453   14.023275    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972013    5.992878   16.053051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005419    4.017162   16.057942    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975737    4.031471   18.063525    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007562    6.015189   18.045585    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994382    4.012563   19.817986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000814    0.002462   10.005478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.954554    2.004369   10.016403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010886    1.992132   11.987841    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.949678   -0.005285   11.990446    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013625    0.014075   14.011047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955226    2.002555   14.024152    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002217    1.995780   16.051475    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.941900   -0.012463   16.031499    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996003    0.003065   18.005599    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.948154    2.017926   18.015223    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000534    4.009335   10.018239    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982056    6.016532    9.935678    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.006885    6.025413   11.984438    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975518    4.020154   11.992651    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016593    3.999069   14.023450    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.976142    6.012024   14.001531    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012636    6.022250   16.052268    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971807    4.031463   16.068660    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012719    4.009445   18.032156    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970176    5.999374   18.005234    ( 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 12:05:16  -123.957055  -1.85
iter:   2 12:06:04  -172.460830  -1.14  -1.83
iter:   3 12:06:52  -122.716071  -1.70  -1.37
iter:   4 12:07:40  -118.311682  -2.23  -2.01
iter:   5 12:08:28  -117.911647  -3.00  -2.46
iter:   6 12:09:16  -117.921064  -3.61  -2.65
iter:   7 12:10:04  -117.791272c -3.53  -2.62
iter:   8 12:10:52  -117.779813c -4.48  -2.87
iter:   9 12:11:41  -117.765158c -4.28  -2.93
iter:  10 12:12:29  -117.760782c -4.30  -3.14
iter:  11 12:13:17  -117.759897c -4.97  -3.33
iter:  12 12:14:05  -117.768217c -5.04  -3.39
iter:  13 12:14:54  -117.759761c -5.18  -3.14
iter:  14 12:15:42  -117.760358c -5.28  -3.56
iter:  15 12:16:32  -117.760024c -5.50  -3.51
iter:  16 12:17:20  -117.759643c -5.85  -3.68
iter:  17 12:18:08  -117.759233c -5.77  -3.81
iter:  18 12:18:55  -117.759414c -5.75  -3.95
iter:  19 12:19:44  -117.758989c -6.20  -3.78
iter:  20 12:21:08  -117.758769c -6.70  -3.85
iter:  21 12:22:22  -117.758693c -6.53  -4.24c
iter:  22 12:23:16  -117.758739c -6.94  -4.30c
iter:  23 12:24:05  -117.758758c -7.17  -4.40c
iter:  24 12:24:54  -117.758783c -7.43c -4.60c

Converged after 24 iterations.

Dipole moment: (-5.047116, 2.620418, 0.207065) |e|*Ang

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

Kinetic:       -194.965752
Potential:      +20.591901
External:        +0.000000
XC:             +60.831154
Entropy (-ST):   -2.294918
Local:           -3.068628
--------------------------
Free energy:   -118.906242
Extrapolated:  -117.758783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28620    1.31738
  0   307     -0.26056    1.19786
  0   308     -0.24408    1.11757
  0   309     -0.21452    0.97036

  1   306     -0.25681    1.17982
  1   307     -0.23386    1.06691
  1   308     -0.19950    0.89563
  1   309     -0.17927    0.79693


Fermi level: -0.22045

No gap

Forces in eV/Ang:
  0 Pd    0.00065    0.02373    0.00450
  1 Au   -0.02533   -0.00244   -0.12296
  2 Au    0.01681   -0.00343   -0.03890
  3 Pd   -0.04481    0.01805    0.03262
  4 Au    0.04130   -0.04013    0.00821
  5 Pd   -0.02209    0.01234    0.03574
  6 Au    0.04806    0.00185    0.09485
  7 Pd   -0.08334    0.00200    0.01738
  8 Au   -0.05013    0.01806    0.07664
  9 Pd   -0.02712   -0.19238   -0.07457
 10 Pd   -0.00135   -0.03111   -0.05304
 11 Pd    0.02565    0.01320   -0.00868
 12 Pd   -0.00966    0.04151    0.06148
 13 Pd    0.00340   -0.04268    0.02294
 14 Pd    0.01133   -0.01811    0.03189
 15 Au   -0.05085    0.04045   -0.01509
 16 Pd    0.02505    0.04736    0.00620
 17 Pd   -0.04618   -0.04721    0.05330
 18 Pd   -0.19352   -0.02899   -0.07014
 19 Pd    0.02941    0.19447   -0.06572
 20 Pd    0.03893    0.00935   -0.02233
 21 Pd    0.00347   -0.03091   -0.08966
 22 Pd    0.00297    0.00649    0.00338
 23 Pd   -0.03735    0.03952    0.02489
 24 Pd    0.06863   -0.01474   -0.00526
 25 Pd   -0.03286   -0.01532    0.02979
 26 Pd    0.03684    0.02653    0.00525
 27 Pd   -0.04245    0.01970   -0.03867
 28 Pd    0.07208   -0.01294    0.04871
 29 Pd    0.04963   -0.02423    0.11433
 30 Pd    0.01797   -0.04260    0.06284
 31 Pd    0.01512    0.02005   -0.03863
 32 Au   -0.01962    0.00459   -0.15744
 33 Pd   -0.00262   -0.00947    0.00402
 34 Pd    0.02076   -0.01651   -0.02016
 35 Au   -0.02961   -0.03959   -0.00931
 36 Pd    0.03114    0.02844    0.03116
 37 Pd   -0.01141    0.02419   -0.01445
 38 Pd    0.04734   -0.03719   -0.02273
 39 Pd    0.15993    0.00635   -0.01580
 40 Pd   -0.02818    0.05061    0.10931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990701   -0.017160   10.004796    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.022062    2.003336    9.888651    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.980451    2.019607   11.982037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017963   -0.005559   11.978157    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973997   -0.014406   14.027108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021754    2.002750   14.001443    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991819    2.032392   16.053939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.032835   -0.000053   16.080579    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981242   -0.026772   18.115910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025610    1.974203   18.057760    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990052    4.027650    9.981922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994710    6.018637   10.034635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979540    6.008104   11.975312    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002691    4.018159   11.966246    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972378    4.026781   14.013577    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.999649    6.017573   14.025268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973540    5.996644   16.059894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003277    4.013350   16.070123    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949345    4.031374   18.062729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013298    6.039571   18.041281    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999116    4.014020   19.780891    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001750   -0.000828    9.994339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.949960    2.004931   10.018517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.006603    1.995468   11.987187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.953723   -0.009067   11.987111    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011083    0.013218   14.014345    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.957176    2.004818   14.028295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997646    1.998382   16.052721    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.947276   -0.014803   16.040150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001518    0.000790   18.018797    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.944909    2.014559   18.021907    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002873    4.011545   10.016583    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.979380    6.017017    9.905964    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009135    6.024558   11.982549    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976049    4.021497   11.987896    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014865    3.994876   14.025270    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977695    6.013945   14.003053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012178    6.023876   16.054596    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974308    4.030033   16.074401    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035483    4.009959   18.031553    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964779    6.002608   18.016902    ( 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 12:26:13  -120.269295  -2.31
iter:   2 12:27:02  -150.734614  -1.48  -2.01
iter:   3 12:27:52  -120.715462  -2.05  -1.49
iter:   4 12:28:44  -117.907449  -2.51  -2.09
iter:   5 12:29:33  -117.820302  -3.40  -2.74
iter:   6 12:30:23  -117.806152c -4.08  -2.96
iter:   7 12:31:05  -117.797731c -4.40  -3.09
iter:   8 12:31:49  -117.793607c -4.50  -3.20
iter:   9 12:32:37  -117.792427c -4.77  -3.36
iter:  10 12:33:17  -117.793928c -5.24  -3.46
iter:  11 12:34:13  -117.791558c -5.67  -3.37
iter:  12 12:35:04  -117.791031c -5.45  -3.59
iter:  13 12:35:55  -117.791211c -5.55  -3.76
iter:  14 12:36:44  -117.791011c -6.25  -3.81
iter:  15 12:37:33  -117.790688c -6.01  -3.86
iter:  16 12:38:20  -117.790980c -6.03  -4.13c
iter:  17 12:39:08  -117.790596c -6.70  -3.96
iter:  18 12:39:54  -117.790664c -7.01  -4.28c
iter:  19 12:40:40  -117.790659c -7.29  -4.52c
iter:  20 12:41:28  -117.790686c -7.38  -4.63c
iter:  21 12:42:16  -117.790683c -7.43c -4.76c

Converged after 21 iterations.

Dipole moment: (-4.862396, 3.266448, 0.199303) |e|*Ang

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

Kinetic:       -197.971412
Potential:      +23.062676
External:        +0.000000
XC:             +61.330218
Entropy (-ST):   -2.288043
Local:           -3.068144
--------------------------
Free energy:   -118.934705
Extrapolated:  -117.790683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29376    1.31496
  0   307     -0.26654    1.18767
  0   308     -0.25202    1.11680
  0   309     -0.22462    0.98034

  1   306     -0.26633    1.18666
  1   307     -0.24276    1.07092
  1   308     -0.20836    0.89936
  1   309     -0.18607    0.79069


Fermi level: -0.22855

No gap

Forces in eV/Ang:
  0 Pd   -0.00312    0.01167   -0.01678
  1 Au   -0.01298   -0.00371   -0.03488
  2 Au    0.01095    0.00873   -0.00171
  3 Pd   -0.00161    0.02977    0.00178
  4 Au   -0.00125    0.04784    0.00617
  5 Pd   -0.05167    0.00240    0.04191
  6 Au   -0.00753   -0.03341    0.00852
  7 Pd   -0.03634   -0.00283   -0.05225
  8 Au   -0.06993    0.01362    0.06220
  9 Pd   -0.01438   -0.06744   -0.02445
 10 Pd    0.00081   -0.00726   -0.01487
 11 Pd    0.00435    0.00499   -0.00557
 12 Pd   -0.01503   -0.01512    0.00240
 13 Pd   -0.02871   -0.01846    0.01768
 14 Pd    0.02138   -0.02836    0.02352
 15 Au   -0.00577   -0.03016   -0.01346
 16 Pd    0.00564    0.02640    0.01376
 17 Pd   -0.03129    0.00360    0.05963
 18 Pd   -0.06206   -0.00737   -0.03808
 19 Pd    0.00449    0.06349   -0.03792
 20 Pd    0.01728    0.00552    0.02114
 21 Pd   -0.00533   -0.00924   -0.03034
 22 Pd    0.01177   -0.00266   -0.00278
 23 Pd   -0.02361   -0.01718    0.00136
 24 Pd    0.01899    0.00281    0.00036
 25 Pd    0.00077    0.00119    0.01921
 26 Pd    0.05609   -0.01476   -0.00844
 27 Pd    0.00419   -0.03429   -0.02589
 28 Pd    0.03870    0.01843    0.01899
 29 Pd    0.06328   -0.00668    0.06720
 30 Pd    0.01998   -0.06703    0.05617
 31 Pd   -0.00063    0.01067   -0.04507
 32 Au    0.00921    0.00064   -0.05391
 33 Pd    0.00769    0.00728    0.00995
 34 Pd    0.03324    0.00495   -0.00813
 35 Au   -0.02190    0.02541   -0.00372
 36 Pd    0.00428    0.00468    0.03668
 37 Pd    0.00279    0.01791   -0.03679
 38 Pd    0.03151   -0.01378   -0.08908
 39 Pd    0.03899    0.00130   -0.02181
 40 Pd   -0.00871    0.06397    0.08425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990553   -0.016228   10.003132    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.021841    2.002484    9.870683    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.983212    2.021184   11.979145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017973   -0.000194   11.977093    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.974178   -0.008541   14.030304    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.015175    2.002781   14.007226    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992312    2.027998   16.060833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.027353   -0.000387   16.079068    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.969189   -0.026358   18.134635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025489    1.956028   18.055449    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990326    4.027302    9.976339    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996093    6.019895   10.036253    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975764    6.006487   11.974503    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999647    4.014252   11.966081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974503    4.023403   14.017827    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.998743    6.014148   14.025085    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974204    6.000791   16.066059    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999149    4.013334   16.084544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.931454    4.031455   18.059542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016429    6.056321   18.035750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.003065    4.015368   19.760956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001411   -0.003005    9.986581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.948610    2.004636   10.019411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002094    1.993391   11.985975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.956126   -0.010391   11.985249    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011013    0.013587   14.018052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964919    2.003043   14.029413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997090    1.994081   16.051360    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.953101   -0.013177   16.046441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012232   -0.000645   18.032163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.944954    2.004407   18.031769    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003633    4.013684   10.010555    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.979838    6.017239    9.885534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011721    6.025561   11.982529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980435    4.023640   11.984502    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.011876    3.997347   14.026224    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978101    6.014735   14.008137    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012872    6.026702   16.051478    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978645    4.028687   16.066062    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049055    4.010216   18.028675    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.961200    6.011918   18.032050    ( 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 12:43:26  -118.519249  -2.57
iter:   2 12:44:15  -129.908999  -2.03  -2.28
iter:   3 12:45:01  -118.347538  -2.50  -1.73
iter:   4 12:45:45  -117.822999  -3.11  -2.43
iter:   5 12:46:30  -117.814121  -4.07  -3.07
iter:   6 12:47:12  -117.809193c -4.42  -3.17
iter:   7 12:47:58  -117.806517c -4.81  -3.29
iter:   8 12:48:49  -117.805769c -4.88  -3.44
iter:   9 12:49:32  -117.809664c -5.46  -3.57
iter:  10 12:50:17  -117.805267c -5.62  -3.33
iter:  11 12:51:03  -117.805073c -5.62  -3.67
iter:  12 12:51:48  -117.805044c -5.78  -3.86
iter:  13 12:52:32  -117.805052c -6.23  -3.95
iter:  14 12:53:20  -117.804985c -6.45  -4.07c
iter:  15 12:54:07  -117.805030c -6.49  -4.24c
iter:  16 12:54:54  -117.805080c -6.33  -3.86
iter:  17 12:55:43  -117.804865c -6.79  -4.19c
iter:  18 12:56:32  -117.804835c -7.32  -4.43c
iter:  19 12:57:20  -117.804796c -7.25  -4.55c
iter:  20 12:58:09  -117.804798c -7.54c -4.74c

Converged after 20 iterations.

Dipole moment: (-4.463883, 2.839089, 0.194697) |e|*Ang

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

Kinetic:       -200.664933
Potential:      +25.306784
External:        +0.000000
XC:             +61.766282
Entropy (-ST):   -2.282618
Local:           -3.071621
--------------------------
Free energy:   -118.946107
Extrapolated:  -117.804798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29884    1.31129
  0   307     -0.27205    1.18585
  0   308     -0.25907    1.12253
  0   309     -0.23153    0.98545

  1   306     -0.27406    1.19555
  1   307     -0.24959    1.07561
  1   308     -0.21501    0.90316
  1   309     -0.19009    0.78178


Fermi level: -0.23444

No gap

Forces in eV/Ang:
  0 Pd   -0.00153    0.00508   -0.01301
  1 Au   -0.00555    0.00472    0.01418
  2 Au    0.00326    0.00080   -0.01533
  3 Pd   -0.00202   -0.00253    0.00324
  4 Au    0.00276   -0.02508   -0.03458
  5 Pd    0.00269    0.02134    0.02386
  6 Au   -0.01987   -0.01368    0.01943
  7 Pd    0.00820   -0.01514   -0.02824
  8 Au   -0.02022    0.00559    0.03832
  9 Pd   -0.00210    0.00433    0.01072
 10 Pd    0.00595   -0.00341   -0.00896
 11 Pd   -0.00289    0.00007    0.00433
 12 Pd   -0.00040    0.00481    0.00337
 13 Pd    0.00084   -0.00438   -0.00604
 14 Pd    0.01836   -0.00084    0.01488
 15 Au   -0.02819   -0.00371   -0.02098
 16 Pd   -0.01141    0.02397    0.00359
 17 Pd   -0.00075    0.00464    0.03547
 18 Pd    0.00849   -0.00247    0.00041
 19 Pd   -0.00192   -0.00147    0.00214
 20 Pd   -0.00310    0.00264    0.00438
 21 Pd   -0.00158   -0.00361   -0.00130
 22 Pd    0.01012   -0.00292   -0.00164
 23 Pd   -0.00091    0.00562    0.00713
 24 Pd   -0.00105   -0.00215   -0.00336
 25 Pd    0.00824    0.00767   -0.00621
 26 Pd   -0.01705    0.00883   -0.03477
 27 Pd    0.02241   -0.01518   -0.00886
 28 Pd   -0.00075   -0.00043   -0.00593
 29 Pd    0.01615   -0.00379    0.00976
 30 Pd    0.00443   -0.01130    0.02739
 31 Pd   -0.00951    0.00182   -0.00938
 32 Au    0.00812    0.00360    0.01253
 33 Pd    0.00924    0.00399   -0.00646
 34 Pd   -0.01037    0.00122    0.00371
 35 Au   -0.00363   -0.02930   -0.01338
 36 Pd    0.02170    0.01325    0.00591
 37 Pd    0.01921    0.01506    0.00054
 38 Pd   -0.00640    0.00165   -0.02430
 39 Pd   -0.00233   -0.00565   -0.03589
 40 Pd   -0.01298    0.00725    0.02017

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.817    15.816   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.423    81.423   1.3% ||
Hamiltonian:                                11.860     0.062   0.0% |
 Atomic:                                     3.245     2.460   0.0% |
  XC Correction:                             0.785     0.785   0.0% |
 Calculate atomic Hamiltonians:              5.675     5.675   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 2.838     2.838   0.0% |
LCAO initialization:                        69.026     0.375   0.0% |
 LCAO eigensolver:                           5.808     0.001   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.288     0.288   0.0% |
  Potential matrix:                          5.426     5.426   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              61.626    61.626   1.0% |
 Set positions (LCAO WFS):                   1.217     0.238   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.690     0.690   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.446     0.446   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5979.509   892.675  14.4% |-----|
 Davidson:                                4354.489   886.229  14.3% |-----|
  Apply H:                                 395.375   386.713   6.3% |--|
   HMM T:                                    8.663     8.663   0.1% |
  Subspace diag:                           786.437     0.033   0.0% |
   calc_h_matrix:                          552.299   117.662   1.9% ||
    Apply H:                               434.636   424.720   6.9% |--|
     HMM T:                                  9.916     9.916   0.2% |
   diagonalize:                             49.801    49.801   0.8% |
   rotate_psi:                             184.304   184.304   3.0% ||
  calc. matrices:                         1609.794   738.890  11.9% |----|
   Apply H:                                870.905   852.221  13.8% |-----|
    HMM T:                                  18.683    18.683   0.3% |
  diagonalize:                             344.379   344.379   5.6% |-|
  rotate_psi:                              332.274   332.274   5.4% |-|
 Density:                                  432.507     0.006   0.0% |
  Atomic density matrices:                   1.643     1.643   0.0% |
  Mix:                                     161.846   161.846   2.6% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          268.919   268.912   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              285.332     1.377   0.0% |
  Atomic:                                   91.486    72.266   1.2% |
   XC Correction:                           19.220    19.220   0.3% |
  Calculate atomic Hamiltonians:           127.449   127.449   2.1% ||
  Communicate:                               0.030     0.030   0.0% |
  Poisson:                                   0.891     0.891   0.0% |
  XC 3D grid:                               64.098    64.098   1.0% |
 Orthonormalize:                            14.506     0.002   0.0% |
  calc_s_matrix:                             2.256     2.256   0.0% |
  inverse-cholesky:                          0.207     0.207   0.0% |
  projections:                               8.117     8.117   0.1% |
  rotate_psi_s:                              3.924     3.924   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.442    26.442   0.4% |
-------------------------------------------------------------------
Total:                                              6184.549 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:58:25 2023
