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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    6471
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: 183.82 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Au   |  
 |   Au        Au         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 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 Au     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 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 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 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 11:17:31  -153.837755
iter:   2 11:18:12  -149.733718  -1.23  -1.20
iter:   3 11:18:57  -151.550305  -1.56  -1.24
iter:   4 11:19:40  -140.394873  -1.54  -1.23
iter:   5 11:20:24  -136.199266  -0.76  -1.29
iter:   6 11:21:08  -128.566822  -1.11  -1.50
iter:   7 11:21:52  -122.376670  -1.92  -1.76
iter:   8 11:22:34  -119.672371  -1.95  -1.82
iter:   9 11:23:18  -120.504173  -2.24  -1.92
iter:  10 11:24:03  -118.779002  -2.45  -1.96
iter:  11 11:24:48  -118.628356  -2.72  -2.11
iter:  12 11:25:32  -118.447526  -3.06  -2.16
iter:  13 11:26:15  -118.353603c -2.93  -2.18
iter:  14 11:26:59  -118.370908c -3.16  -2.27
iter:  15 11:27:43  -118.261772c -3.16  -2.30
iter:  16 11:28:27  -118.235103c -3.12  -2.49
iter:  17 11:29:11  -118.176387c -3.72  -2.56
iter:  18 11:29:56  -118.127043c -4.22  -2.61
iter:  19 11:30:40  -118.110442c -4.00  -2.83
iter:  20 11:31:25  -118.108347c -4.31  -3.10
iter:  21 11:32:09  -118.107019c -4.70  -3.31
iter:  22 11:32:54  -118.112433c -5.12  -3.37
iter:  23 11:33:39  -118.107476c -5.17  -3.28
iter:  24 11:34:23  -118.107765c -5.65  -3.54
iter:  25 11:35:08  -118.107365c -6.03  -3.58
iter:  26 11:35:52  -118.106939c -6.10  -3.66
iter:  27 11:36:37  -118.106966c -6.40  -3.77
iter:  28 11:37:21  -118.106516c -6.04  -3.84
iter:  29 11:38:05  -118.106784c -6.09  -3.77
iter:  30 11:38:49  -118.106733c -6.72  -4.12c
iter:  31 11:39:34  -118.106699c -6.89  -4.27c
iter:  32 11:40:18  -118.106793c -6.88  -4.31c
iter:  33 11:41:00  -118.106793c -7.18  -4.42c
iter:  34 11:41:44  -118.106862c -7.57c -4.52c

Converged after 34 iterations.

Dipole moment: (-3.226905, 0.023957, 0.246109) |e|*Ang

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

Kinetic:       -193.075237
Potential:      +17.647360
External:        +0.000000
XC:             +61.529726
Entropy (-ST):   -2.308476
Local:           -3.054473
--------------------------
Free energy:   -119.261100
Extrapolated:  -118.106862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30745    1.43306
  0   307     -0.27687    1.30114
  0   308     -0.24174    1.13428
  0   309     -0.23021    1.07732

  1   306     -0.24382    1.14449
  1   307     -0.22219    1.03735
  1   308     -0.19498    0.90164
  1   309     -0.17472    0.80264


Fermi level: -0.21472

No gap

Forces in eV/Ang:
  0 Pd   -0.12427   -0.01767   -0.08053
  1 Au   -0.24594    0.18705   -0.53907
  2 Pd   -0.13684    0.11930    0.23555
  3 Au   -0.04006   -0.04530    0.24979
  4 Pd   -0.12926    0.13825    0.28790
  5 Pd   -0.13888    0.01938    0.19896
  6 Pd    0.12281   -0.02368   -0.07745
  7 Pd    0.00458   -0.01133    0.20278
  8 Pd    0.10839   -0.07490   -0.21598
  9 Pd    0.00416    0.02874    0.05487
 10 Pd    0.00700    0.03079    0.02891
 11 Pd   -0.01793   -0.12511   -0.10054
 12 Au   -0.18274   -0.18058   -0.11171
 13 Pd   -0.15835    0.04156    0.02642
 14 Pd    0.02915   -0.14761    0.14934
 15 Pd   -0.00001   -0.01313    0.32360
 16 Pd   -0.02126    0.02575    0.07575
 17 Pd   -0.13308    0.01739    0.13435
 18 Pd    0.10230    0.07174    0.10893
 19 Pd    0.00759   -0.02062    0.04509
 20 Pd    0.00255   -0.00304   -1.13963
 21 Au    0.18182   -0.24750   -0.52774
 22 Au    0.25335   -0.01115   -0.36935
 23 Pd    0.12582   -0.00772    0.29824
 24 Pd    0.03449   -0.04380    0.19318
 25 Pd    0.12488    0.00281    0.20570
 26 Pd    0.14789   -0.14029    0.05858
 27 Pd   -0.13105   -0.15609    0.02896
 28 Pd    0.00178   -0.16641   -0.07847
 29 Pd   -0.10400   -0.08558   -0.18241
 30 Au    0.00108   -0.00043    0.30109
 31 Au   -0.01551    0.25487   -0.38016
 32 Pd    0.03630    0.00583    0.01999
 33 Pd    0.12702   -0.00422    0.09503
 34 Pd    0.16354    0.05024    0.07691
 35 Au   -0.02187   -0.00316    0.02687
 36 Pd   -0.00331    0.13931    0.16217
 37 Pd    0.01986    0.14786    0.18243
 38 Pd    0.13509    0.18266    0.14639
 39 Pd   -0.11542    0.08505    0.13741
 40 Pd   -0.00977   -0.01886   -0.25029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975783   -0.001767    9.991947    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.969062    2.024152    9.946093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974525    2.017378   12.029002    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.989650   -0.004530   12.030426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975283    0.013825   14.039685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979769    2.007385   14.030791    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000490    2.003079   16.008597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994114   -0.001133   16.036620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999048   -0.007490   18.000192    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994073    2.008322   18.027277    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988909    4.013974   10.002891    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991863    6.003831    9.989946    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.969935    5.998284   11.994276    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977822    4.015051   12.008089    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991124    3.996134   14.025829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993655    6.015029   14.043254    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986083    6.018917   16.023917    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980349    4.012634   16.029777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998439    4.018069   18.032683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994416    6.014281   18.026298    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993912    4.010591   19.913273    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.017286   -0.024750    9.947226    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.008097    2.004332    9.963065    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011686    2.004676   12.035272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986211   -0.004380   12.024766    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011592    0.000281   14.031465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997551    1.991419   14.016753    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985999    1.989838   16.019238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982940   -0.016641   16.008495    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988704   -0.008558   18.003548    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982870    2.005405   18.051899    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.997553    4.036382    9.961984    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986392    6.016926   10.001999    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011805    6.015920   12.014950    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999116    4.015918   12.013139    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.996916    4.010579   14.013582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982430    6.030273   14.027111    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001090    6.031128   16.034585    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996271    4.029161   16.030981    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987561    4.019400   18.035531    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981785    6.014456   17.996760    ( 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 11:42:52  -141.398560  -1.38
iter:   2 11:43:36  -247.267370  -0.51  -1.54
iter:   3 11:44:20  -131.372012  -1.26  -1.15
iter:   4 11:45:03  -119.993311  -1.84  -1.78
iter:   5 11:45:46  -118.651729  -2.39  -2.21
iter:   6 11:46:29  -118.591759  -3.13  -2.41
iter:   7 11:47:14  -118.555275c -3.34  -2.46
iter:   8 11:47:58  -118.421762c -4.00  -2.49
iter:   9 11:48:42  -118.383486c -3.59  -2.68
iter:  10 11:49:26  -118.371733c -3.99  -2.91
iter:  11 11:50:09  -118.372389c -4.57  -3.04
iter:  12 11:50:49  -118.364539c -4.67  -3.06
iter:  13 11:51:28  -118.368763c -4.95  -3.20
iter:  14 11:52:09  -118.364254c -4.96  -3.24
iter:  15 11:52:50  -118.363793c -5.29  -3.40
iter:  16 11:53:31  -118.363448c -5.51  -3.55
iter:  17 11:54:12  -118.362851c -5.51  -3.66
iter:  18 11:54:53  -118.363710c -5.68  -3.73
iter:  19 11:55:35  -118.362747c -6.18  -3.77
iter:  20 11:56:16  -118.363185c -6.31  -3.88
iter:  21 11:56:57  -118.363040c -6.17  -3.91
iter:  22 11:57:38  -118.363005c -6.35  -4.02c
iter:  23 11:58:20  -118.362935c -6.74  -4.15c
iter:  24 11:59:01  -118.362611c -6.55  -4.27c
iter:  25 11:59:43  -118.362855c -7.28  -4.36c
iter:  26 12:00:24  -118.362728c -7.53c -4.54c

Converged after 26 iterations.

Dipole moment: (-2.249976, 2.511826, 0.248529) |e|*Ang

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

Kinetic:       -200.711719
Potential:      +24.268679
External:        +0.000000
XC:             +62.308973
Entropy (-ST):   -2.304052
Local:           -3.076635
--------------------------
Free energy:   -119.514754
Extrapolated:  -118.362728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31210    1.42604
  0   307     -0.28891    1.32667
  0   308     -0.24618    1.12476
  0   309     -0.23220    1.05545

  1   306     -0.24757    1.13161
  1   307     -0.22807    1.03488
  1   308     -0.18530    0.82293
  1   309     -0.17954    0.79518


Fermi level: -0.22109

No gap

Forces in eV/Ang:
  0 Pd   -0.00331   -0.00645    0.04081
  1 Au   -0.00991   -0.01738   -0.14318
  2 Pd    0.01314   -0.02458    0.01609
  3 Au    0.02515    0.04128   -0.06757
  4 Pd    0.02447   -0.05833    0.08280
  5 Pd    0.00780   -0.00341    0.07548
  6 Pd   -0.05628    0.01019    0.13655
  7 Pd   -0.01461   -0.01958    0.09307
  8 Pd    0.01874   -0.00620   -0.10430
  9 Pd   -0.00494   -0.11384   -0.02942
 10 Pd   -0.02168    0.00669   -0.04874
 11 Pd   -0.02085    0.00897    0.00608
 12 Au    0.04019    0.06196    0.10200
 13 Pd    0.03958   -0.03289   -0.01844
 14 Pd   -0.01116    0.03500    0.11948
 15 Pd   -0.05167    0.00830    0.13069
 16 Pd    0.03457   -0.01018    0.01821
 17 Pd    0.00524    0.02332    0.08388
 18 Pd   -0.11623    0.00323   -0.00822
 19 Pd   -0.00489    0.12622   -0.02394
 20 Pd   -0.00460   -0.00453   -0.59011
 21 Au   -0.00115    0.00449   -0.16499
 22 Au    0.01112    0.01559   -0.13924
 23 Pd   -0.00129   -0.03254   -0.16243
 24 Pd   -0.02097    0.03521   -0.01110
 25 Pd   -0.02297    0.00037    0.09836
 26 Pd   -0.01139    0.03551    0.15736
 27 Pd    0.04807    0.02954    0.05777
 28 Pd    0.01208    0.06485    0.10195
 29 Pd   -0.01677   -0.01230   -0.04092
 30 Au    0.00602   -0.01411    0.09109
 31 Au    0.03109    0.00344   -0.11519
 32 Pd    0.02231   -0.00713   -0.03078
 33 Pd    0.00409    0.02154    0.03204
 34 Pd   -0.07242   -0.06694    0.00428
 35 Au    0.02874    0.00008    0.12632
 36 Pd    0.02509   -0.03243    0.08298
 37 Pd   -0.03418   -0.04345    0.05176
 38 Pd   -0.00405   -0.04740    0.10837
 39 Pd    0.11144    0.00947   -0.05776
 40 Pd    0.00408    0.00499   -0.07441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972457   -0.003017    9.995378    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.962044    2.026250    9.914915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973046    2.016960   12.036582    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991987   -0.000217   12.027460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975453    0.009461   14.057160    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977547    2.007393   14.045241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996033    2.003852   16.024549    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992321   -0.003942   16.053447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004010   -0.010041   17.981597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993527    1.994188   18.024729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986253    4.015562    9.997228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988734    6.002083    9.988393    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970904    6.002134   12.004937    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979279    4.011742   12.006306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990353    3.997246   14.044845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.986936    6.015802   14.067788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990082    6.018194   16.028050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977930    4.016072   16.043814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985709    4.020160   18.034151    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993956    6.030214   18.024236    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993374    4.009931   19.809987    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.021373   -0.029932    9.913476    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.015445    2.006100    9.936354    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014449    2.000264   12.021099    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984288   -0.000821   12.027823    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011515    0.000394   14.049048    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999516    1.992769   14.038580    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989196    1.990043   16.027425    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984552   -0.012085   16.019924    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.984100   -0.012151   17.993978    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.983677    2.003560   18.070759    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001235    4.042767    9.938148    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990139    6.016134    9.998462    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015296    6.018623   12.021330    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993508    4.008384   12.015487    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.000144    4.010516   14.030633    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985616    6.029300   14.041679    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997108    6.028923   16.045566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998892    4.027253   16.048483    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999364    4.022612   18.031222    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982088    6.014666   17.981253    ( 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 12:01:27  -135.105356  -1.63
iter:   2 12:02:08  -211.691129  -0.74  -1.62
iter:   3 12:02:50  -127.941750  -1.45  -1.24
iter:   4 12:03:32  -119.532124  -2.01  -1.86
iter:   5 12:04:13  -118.637402  -2.63  -2.30
iter:   6 12:04:54  -118.570491  -3.28  -2.51
iter:   7 12:05:36  -118.542767c -3.59  -2.65
iter:   8 12:06:18  -118.486543c -3.88  -2.65
iter:   9 12:07:00  -118.471550c -3.91  -2.80
iter:  10 12:07:42  -118.458378c -4.41  -2.96
iter:  11 12:08:23  -118.454940c -4.73  -3.09
iter:  12 12:09:05  -118.457814c -4.38  -3.18
iter:  13 12:09:46  -118.451685c -4.94  -3.07
iter:  14 12:10:28  -118.448119c -5.23  -3.37
iter:  15 12:11:09  -118.448165c -5.55  -3.53
iter:  16 12:11:51  -118.447872c -5.57  -3.59
iter:  17 12:12:33  -118.447685c -5.68  -3.71
iter:  18 12:13:15  -118.447801c -5.90  -3.86
iter:  19 12:13:56  -118.446996c -6.21  -3.91
iter:  20 12:14:38  -118.447840c -6.02  -3.76
iter:  21 12:15:20  -118.447640c -6.48  -3.99
iter:  22 12:16:01  -118.447569c -6.57  -4.11c
iter:  23 12:16:44  -118.447393c -6.70  -4.27c
iter:  24 12:17:26  -118.447369c -7.23  -4.43c
iter:  25 12:18:09  -118.447743c -7.03  -4.47c
iter:  26 12:18:53  -118.447241c -7.06  -4.32c
iter:  27 12:19:36  -118.447318c -7.54c -4.46c

Converged after 27 iterations.

Dipole moment: (-1.875178, 2.840476, 0.241298) |e|*Ang

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

Kinetic:       -202.095491
Potential:      +25.362775
External:        +0.000000
XC:             +62.487358
Entropy (-ST):   -2.293688
Local:           -3.055117
--------------------------
Free energy:   -119.594162
Extrapolated:  -118.447318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31667    1.40813
  0   307     -0.30176    1.34415
  0   308     -0.25788    1.13849
  0   309     -0.23991    1.04951

  1   306     -0.25352    1.11709
  1   307     -0.23541    1.02707
  1   308     -0.18592    0.78311
  1   309     -0.17719    0.74193


Fermi level: -0.23000

No gap

Forces in eV/Ang:
  0 Pd    0.01205   -0.00321    0.04178
  1 Au    0.01701   -0.02300   -0.03477
  2 Pd    0.01578   -0.01060   -0.00818
  3 Au    0.06197    0.03981   -0.03982
  4 Pd    0.03334    0.00013    0.00033
  5 Pd    0.03124   -0.00866    0.01276
  6 Pd   -0.02987    0.02022    0.07900
  7 Pd    0.01361    0.03250   -0.03518
  8 Pd   -0.04211    0.00217    0.03436
  9 Pd    0.00702   -0.15259   -0.09937
 10 Pd   -0.01369    0.02094    0.01219
 11 Pd   -0.00875    0.02013    0.03673
 12 Au    0.02508   -0.00305    0.07697
 13 Pd    0.05992   -0.03500   -0.00159
 14 Pd   -0.00884    0.01010    0.01853
 15 Pd    0.01850    0.00961   -0.02723
 16 Pd   -0.01361   -0.02440    0.02210
 17 Pd    0.01909   -0.02808    0.07993
 18 Pd   -0.18070    0.00065   -0.08714
 19 Pd   -0.01031    0.14807   -0.06565
 20 Pd   -0.00011    0.00113   -0.07900
 21 Au   -0.01838    0.01495   -0.04545
 22 Au   -0.01430    0.00444   -0.04913
 23 Pd   -0.01884   -0.00577   -0.10741
 24 Pd   -0.04085    0.04349   -0.01622
 25 Pd   -0.03744    0.00966    0.00694
 26 Pd   -0.02998    0.02173    0.03783
 27 Pd    0.03322    0.03224    0.05758
 28 Pd   -0.01449    0.04606    0.06495
 29 Pd    0.03929    0.01621    0.04900
 30 Au   -0.01217   -0.03928    0.09184
 31 Au    0.00893   -0.01709   -0.02414
 32 Pd    0.02427   -0.00468    0.01362
 33 Pd   -0.02529    0.01139    0.00996
 34 Pd   -0.04042   -0.03779    0.00013
 35 Au   -0.01319   -0.02017    0.00722
 36 Pd   -0.00903   -0.02941    0.02903
 37 Pd    0.00337   -0.03085   -0.02011
 38 Pd   -0.02010   -0.05512    0.04116
 39 Pd    0.17760   -0.01594   -0.12182
 40 Pd    0.01192    0.03897    0.02696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.971877   -0.003915   10.000676    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.959898    2.025865    9.897335    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973200    2.016881   12.039892    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.000201    0.005426   12.024519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978369    0.010186   14.064311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979564    2.006479   14.052344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992590    2.006410   16.037459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993793   -0.000376   16.054760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000776   -0.011181   17.979645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994388    1.971358   18.011701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983962    4.019031    9.997980    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986702    6.002895    9.991732    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972266    6.000413   12.016052    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985638    4.006905   12.006031    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989365    3.997072   14.053092    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.987956    6.017081   14.073215    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988880    6.015119   16.032743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978368    4.013295   16.058945    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960330    4.021536   18.024231    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992585    6.052924   18.015653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993275    4.009904   19.764173    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.021959   -0.031980    9.894073    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.018108    2.006929    9.919829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014032    1.998474   12.007419    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978887    0.005165   12.028611    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008025    0.001729   14.056124    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997717    1.994270   14.048902    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992716    1.992504   16.037116    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982999   -0.006996   16.030006    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987089   -0.011782   17.996270    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982252    1.997971   18.090457    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.003013    4.044875    9.925410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994571    6.015417    9.999749    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014194    6.020652   12.025123    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988909    4.002385   12.016912    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.998826    4.007798   14.035521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985058    6.026853   14.050523    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996944    6.026124   16.047393    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998387    4.021721   16.059366    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023981    4.022191   18.015828    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983612    6.019640   17.978570    ( 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 12:20:43  -123.253232  -2.13
iter:   2 12:21:25  -155.216201  -1.31  -1.90
iter:   3 12:22:06  -121.773796  -1.96  -1.47
iter:   4 12:22:48  -118.624703  -2.44  -2.05
iter:   5 12:23:30  -118.517204  -3.23  -2.67
iter:   6 12:24:12  -118.513578c -4.07  -2.90
iter:   7 12:24:55  -118.495427c -4.26  -2.91
iter:   8 12:25:36  -118.491766c -4.26  -3.07
iter:   9 12:26:20  -118.482213c -4.65  -3.15
iter:  10 12:27:03  -118.485124c -5.35  -3.43
iter:  11 12:27:45  -118.481525c -5.31  -3.38
iter:  12 12:28:25  -118.481335c -5.42  -3.56
iter:  13 12:29:07  -118.480979c -5.49  -3.72
iter:  14 12:29:49  -118.480813c -6.03  -3.79
iter:  15 12:30:33  -118.481608c -5.88  -3.85
iter:  16 12:31:17  -118.480547c -6.36  -3.98
iter:  17 12:32:00  -118.481181c -6.38  -4.01c
iter:  18 12:32:38  -118.480800c -6.71  -4.12c
iter:  19 12:33:14  -118.480946c -6.73  -4.22c
iter:  20 12:33:51  -118.480889c -6.94  -4.26c
iter:  21 12:34:24  -118.480767c -7.07  -4.38c
iter:  22 12:35:01  -118.480874c -7.63c -4.55c

Converged after 22 iterations.

Dipole moment: (-1.705803, 1.980838, 0.234150) |e|*Ang

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

Kinetic:       -202.898474
Potential:      +25.980103
External:        +0.000000
XC:             +62.625528
Entropy (-ST):   -2.282791
Local:           -3.046635
--------------------------
Free energy:   -119.622270
Extrapolated:  -118.480874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32232    1.40376
  0   307     -0.30968    1.34954
  0   308     -0.26766    1.15357
  0   309     -0.24644    1.04866

  1   306     -0.25822    1.10719
  1   307     -0.24011    1.01708
  1   308     -0.19035    0.77231
  1   309     -0.17727    0.71129


Fermi level: -0.23670

No gap

Forces in eV/Ang:
  0 Pd    0.01444   -0.00163    0.05620
  1 Au    0.01047   -0.01034    0.01137
  2 Pd    0.01481   -0.00638   -0.02435
  3 Au    0.01397    0.02174   -0.02971
  4 Pd    0.00318    0.00879   -0.02428
  5 Pd    0.01518    0.00877   -0.00526
  6 Pd   -0.02719   -0.00475    0.00730
  7 Pd    0.00483    0.00277   -0.07831
  8 Pd   -0.04332   -0.00205    0.06205
  9 Pd    0.00272   -0.03480   -0.02460
 10 Pd    0.00217    0.00485    0.03908
 11 Pd   -0.00098    0.01461    0.04874
 12 Au    0.01280    0.01328    0.05078
 13 Pd    0.02889   -0.02890   -0.01314
 14 Pd    0.00885   -0.00968   -0.00172
 15 Pd    0.01153   -0.00868   -0.03275
 16 Pd   -0.00586    0.00836   -0.01965
 17 Pd    0.01344   -0.00475    0.05052
 18 Pd   -0.03809    0.00413   -0.01653
 19 Pd    0.00049    0.02911   -0.03615
 20 Pd    0.00634   -0.00100   -0.03387
 21 Au   -0.00841    0.00700    0.00330
 22 Au   -0.01343    0.00069   -0.00209
 23 Pd   -0.00601    0.01135   -0.06785
 24 Pd   -0.01627    0.01215   -0.01105
 25 Pd    0.00344    0.01905   -0.01554
 26 Pd   -0.02311   -0.00049   -0.01417
 27 Pd    0.03207    0.00744    0.00863
 28 Pd   -0.00831    0.01868   -0.00134
 29 Pd    0.04106   -0.00477    0.06075
 30 Au   -0.00564   -0.05915    0.07978
 31 Au    0.00270   -0.01029    0.01363
 32 Pd    0.00619    0.00333    0.04449
 33 Pd   -0.00166   -0.00133   -0.01961
 34 Pd   -0.02398   -0.01291   -0.00941
 35 Au   -0.01313   -0.02406   -0.00971
 36 Pd   -0.01411   -0.00108   -0.00233
 37 Pd    0.00831    0.00199   -0.03053
 38 Pd   -0.02552   -0.02852   -0.06260
 39 Pd    0.03387    0.00332   -0.03167
 40 Pd   -0.00334    0.05552    0.05610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973104   -0.004476   10.009470    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.959614    2.025102    9.891226    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974714    2.016364   12.038566    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004033    0.009796   12.020451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.979075    0.011758   14.064624    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981520    2.007515   14.054764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988246    2.006337   16.042132    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994711    0.000649   16.046059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994772   -0.012114   17.985851    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994943    1.960558   18.005328    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983591    4.020696   10.003232    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985856    6.004559    9.998710    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973778    6.001430   12.025786    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990617    4.001798   12.004173    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990384    3.995298   14.056354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989386    6.016206   14.072483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987955    6.015571   16.031666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979722    4.012244   16.070586    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948802    4.022773   18.020086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992328    6.063051   18.008760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994089    4.009716   19.739286    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.021780   -0.032614    9.886333    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.018155    2.007281    9.912949    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013684    1.999318   11.995180    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.975412    0.008280   12.028102    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008071    0.004641   14.057341    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994754    1.994174   14.050827    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997642    1.993594   16.041124    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981602   -0.003554   16.032584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992763   -0.012821   18.003914    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981199    1.988531   18.107955    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.003953    4.045167    9.921678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996783    6.015673   10.005950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014318    6.021088   12.024027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984796    3.998964   12.016356    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.996844    4.003883   14.036397    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983180    6.026530   14.053638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997874    6.026093   16.044895    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995397    4.017041   16.054906    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034663    4.022999   18.008111    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983504    6.028288   17.983857    ( 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 12:36:02  -118.549262  -2.81
iter:   2 12:36:43  -118.808815  -3.40  -2.87
iter:   3 12:37:23  -118.538214c -3.62  -2.47
iter:   4 12:38:06  -118.499290  -4.46  -2.83
iter:   5 12:38:49  -118.496190c -4.85  -3.33
iter:   6 12:39:33  -118.495270c -5.06  -3.44
iter:   7 12:40:16  -118.494256c -5.13  -3.54
iter:   8 12:41:01  -118.494234c -5.47  -3.69
iter:   9 12:41:44  -118.493960c -5.64  -3.81
iter:  10 12:42:27  -118.495234c -5.89  -3.93
iter:  11 12:43:08  -118.494005c -6.20  -3.91
iter:  12 12:43:51  -118.493997c -6.32  -4.06c
iter:  13 12:44:35  -118.494233c -6.59  -4.15c
iter:  14 12:45:18  -118.493996c -6.73  -4.32c
iter:  15 12:46:00  -118.493996c -6.83  -4.46c
iter:  16 12:46:41  -118.494039c -7.24  -4.60c
iter:  17 12:47:23  -118.493912c -7.43c -4.64c

Converged after 17 iterations.

Dipole moment: (-1.671742, 1.371416, 0.230607) |e|*Ang

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

Kinetic:       -203.505910
Potential:      +26.530574
External:        +0.000000
XC:             +62.658367
Entropy (-ST):   -2.277585
Local:           -3.038150
--------------------------
Free energy:   -119.632704
Extrapolated:  -118.493912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32471    1.40009
  0   307     -0.31290    1.34937
  0   308     -0.27337    1.16554
  0   309     -0.25065    1.05340

  1   306     -0.26176    1.10860
  1   307     -0.24248    1.01260
  1   308     -0.19306    0.76970
  1   309     -0.17804    0.69992


Fermi level: -0.23996

No gap

Forces in eV/Ang:
  0 Pd    0.00265   -0.00316    0.02555
  1 Au    0.00286   -0.00181    0.00191
  2 Pd   -0.00147    0.00556   -0.00335
  3 Au    0.01202    0.00899    0.01183
  4 Pd   -0.00832    0.01647   -0.02651
  5 Pd    0.00561    0.00780   -0.00852
  6 Pd   -0.02224   -0.01485    0.00254
  7 Pd    0.00189    0.00356   -0.01682
  8 Pd   -0.01154   -0.00106    0.02441
  9 Pd    0.00183   -0.02649   -0.01822
 10 Pd    0.00431    0.00710    0.03287
 11 Pd   -0.00225    0.00351    0.02787
 12 Au    0.00086   -0.00722    0.03021
 13 Pd    0.00177   -0.00744   -0.00024
 14 Pd    0.01132   -0.01512   -0.01160
 15 Pd    0.01533   -0.01540   -0.02706
 16 Pd   -0.01869    0.01406   -0.01524
 17 Pd    0.00210   -0.00298   -0.00127
 18 Pd   -0.03633   -0.00241   -0.01722
 19 Pd    0.00199    0.01846   -0.03411
 20 Pd    0.00775   -0.00192    0.00617
 21 Au   -0.00032   -0.00077    0.00467
 22 Au    0.00121   -0.00417    0.00236
 23 Pd    0.00022    0.00279   -0.02003
 24 Pd   -0.00691    0.00452    0.00062
 25 Pd    0.00490    0.01673   -0.03609
 26 Pd   -0.00532   -0.00694   -0.04174
 27 Pd    0.01866   -0.01658    0.01322
 28 Pd    0.00087    0.00441   -0.00738
 29 Pd    0.01026   -0.00531    0.02108
 30 Au   -0.00132   -0.01881    0.04258
 31 Au   -0.00166    0.00346    0.00264
 32 Pd    0.00876    0.00490    0.03227
 33 Pd   -0.00114   -0.00190    0.00110
 34 Pd    0.00489    0.00193    0.00748
 35 Au   -0.01729   -0.00778   -0.02231
 36 Pd   -0.01313    0.00298   -0.02070
 37 Pd    0.01590    0.01709   -0.01399
 38 Pd   -0.00316   -0.00298   -0.00805
 39 Pd    0.02884    0.00045   -0.01018
 40 Pd   -0.00508    0.01755    0.01364

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.090    16.090   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.069    70.069   1.3% ||
Hamiltonian:                                10.192     0.058   0.0% |
 Atomic:                                     2.228     1.429   0.0% |
  XC Correction:                             0.799     0.799   0.0% |
 Calculate atomic Hamiltonians:              5.238     5.238   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 2.628     2.628   0.0% |
LCAO initialization:                        71.330     0.373   0.0% |
 LCAO eigensolver:                           5.554     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.297     0.297   0.0% |
  Potential matrix:                          5.150     5.150   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              64.101    64.101   1.2% |
 Set positions (LCAO WFS):                   1.301     0.265   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.735     0.735   0.0% |
  ST tci:                                    0.235     0.235   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.588     0.588   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5338.400   234.056   4.2% |-|
 Davidson:                                4439.127   881.314  15.9% |-----|
  Apply H:                                 422.185   411.938   7.4% |--|
   HMM T:                                   10.247    10.247   0.2% |
  Subspace diag:                           761.017     0.033   0.0% |
   calc_h_matrix:                          551.502   123.446   2.2% ||
    Apply H:                               428.056   417.378   7.5% |--|
     HMM T:                                 10.678    10.678   0.2% |
   diagonalize:                             13.675    13.675   0.2% |
   rotate_psi:                             195.806   195.806   3.5% ||
  calc. matrices:                         1580.767   746.131  13.5% |----|
   Apply H:                                834.636   813.992  14.7% |-----|
    HMM T:                                  20.644    20.644   0.4% |
  diagonalize:                             390.812   390.812   7.1% |--|
  rotate_psi:                              403.033   403.033   7.3% |--|
 Density:                                  403.292     0.007   0.0% |
  Atomic density matrices:                   1.451     1.451   0.0% |
  Mix:                                     159.792   159.792   2.9% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          241.941   241.934   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              247.119     1.302   0.0% |
  Atomic:                                   49.759    30.206   0.5% |
   XC Correction:                           19.553    19.553   0.4% |
  Calculate atomic Hamiltonians:           129.515   129.515   2.3% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   0.849     0.849   0.0% |
  XC 3D grid:                               65.667    65.667   1.2% |
 Orthonormalize:                            14.806     0.002   0.0% |
  calc_s_matrix:                             2.276     2.276   0.0% |
  inverse-cholesky:                          0.244     0.244   0.0% |
  projections:                               8.327     8.327   0.2% |
  rotate_psi_s:                              3.956     3.956   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.532    29.532   0.5% |
-------------------------------------------------------------------
Total:                                              5536.230 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:47:37 2023
