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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 10:06:04 2023
Arch:   x86_64
Pid:    80322
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): 2

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

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

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: 183.99 MiB
  Calculator: 471.12 MiB
    Density: 27.02 MiB
      Arrays: 11.11 MiB
      Localized functions: 11.64 MiB
      Mixer: 4.27 MiB
    Hamiltonian: 7.55 MiB
      Arrays: 7.26 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.28 MiB
    Wavefunctions: 436.56 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 1.05 MiB
      Projectors: 1.41 MiB
      PW-descriptor: 8.78 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   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 Au     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 Au     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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     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 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 10:07:48  -152.949453
iter:   2 10:08:17  -142.960697  -1.28  -1.20
iter:   3 10:08:46  -140.601616  -1.51  -1.27
iter:   4 10:09:14  -185.296007  -0.79  -1.29
iter:   5 10:09:42  -139.628121  -0.65  -1.22
iter:   6 10:10:10  -124.129186  -1.64  -1.69
iter:   7 10:10:37  -119.552633  -1.84  -1.80
iter:   8 10:11:05  -118.858019  -2.31  -1.86
iter:   9 10:11:34  -119.446997  -2.22  -1.97
iter:  10 10:12:02  -118.623547  -2.71  -2.07
iter:  11 10:12:31  -118.235541  -3.25  -2.16
iter:  12 10:12:57  -118.030007  -2.59  -2.24
iter:  13 10:13:26  -117.954187c -3.06  -2.33
iter:  14 10:13:54  -117.884221c -3.33  -2.41
iter:  15 10:14:22  -117.855309c -3.44  -2.52
iter:  16 10:14:50  -117.900224c -3.87  -2.70
iter:  17 10:15:20  -117.861525c -4.14  -2.62
iter:  18 10:15:49  -117.848752c -4.31  -2.75
iter:  19 10:16:17  -117.847049c -4.37  -2.93
iter:  20 10:16:43  -117.848763c -4.55  -3.05
iter:  21 10:17:12  -117.844563c -4.66  -3.15
iter:  22 10:17:41  -117.845415c -4.97  -3.30
iter:  23 10:18:10  -117.854715c -4.74  -3.33
iter:  24 10:18:39  -117.841336c -5.34  -3.09
iter:  25 10:19:07  -117.840850c -5.47  -3.63
iter:  26 10:19:35  -117.840785c -6.07  -3.79
iter:  27 10:20:03  -117.840909c -5.96  -3.85
iter:  28 10:20:32  -117.841017c -6.44  -3.98
iter:  29 10:21:01  -117.841131c -6.63  -4.10c
iter:  30 10:21:29  -117.841201c -7.02  -4.38c
iter:  31 10:21:58  -117.841135c -7.75c -4.34c

Converged after 31 iterations.

Dipole moment: (-5.239642, -0.000000, 0.072346) |e|*Ang

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

Kinetic:       -188.577432
Potential:      +14.704105
External:        +0.000000
XC:             +60.233148
Entropy (-ST):   -2.257463
Local:           -3.072225
--------------------------
Free energy:   -118.969866
Extrapolated:  -117.841135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26883    1.09943
  0   307     -0.24679    0.98953
  0   308     -0.23263    0.91896
  0   309     -0.22073    0.86019

  1   306     -0.33224    1.39425
  1   307     -0.29520    1.22756
  1   308     -0.27323    1.12118
  1   309     -0.23913    0.95127


Fermi level: -0.24888

No gap

Forces in eV/Ang:
  0 Pd    0.00670    0.00000   -0.02862
  1 Pd    0.08932    0.01168    0.02839
  2 Pd   -0.12743    0.07349   -0.07531
  3 Au    0.00432    0.00000   -0.47924
  4 Pd   -0.14133    0.00000    0.14283
  5 Au   -0.00713    0.18104    0.18068
  6 Pd   -0.03632   -0.06487    0.03788
  7 Pd   -0.00371    0.00000    0.49365
  8 Pd    0.10800    0.00000   -0.11745
  9 Pd    0.11339   -0.26292    0.02423
 10 Au   -0.01155    0.00000   -0.30350
 11 Pd    0.08932   -0.01168    0.02839
 12 Pd   -0.12743   -0.07349   -0.07531
 13 Pd    0.17341    0.00000   -0.22896
 14 Pd   -0.27870    0.00000   -0.01526
 15 Au   -0.00713   -0.18104    0.18068
 16 Pd   -0.03632    0.06487    0.03788
 17 Pd    0.17199    0.00000    0.07116
 18 Au   -0.33165    0.00000    0.39045
 19 Pd    0.11339    0.26292    0.02423
 20 Au    0.13555    0.00000   -0.47759
 21 Pd   -0.00412    0.00000   -0.01974
 22 Pd   -0.08798    0.04370    0.07050
 23 Pd    0.12212    0.23647   -0.19148
 24 Au   -0.00739    0.00000   -0.16799
 25 Pd    0.15848    0.00000    0.13002
 26 Pd    0.00373    0.27768   -0.01238
 27 Pd    0.02101    0.08192    0.16334
 28 Au   -0.00691    0.00000    0.15965
 29 Pd   -0.10850    0.00000   -0.11845
 30 Pd   -0.10129    0.01244   -0.09251
 31 Pd    0.00431    0.00000    0.25403
 32 Pd   -0.08798   -0.04370    0.07050
 33 Pd    0.12212   -0.23647   -0.19148
 34 Pd   -0.16004    0.00000    0.04929
 35 Pd    0.30147    0.00000   -0.00649
 36 Pd    0.00373   -0.27768   -0.01238
 37 Pd    0.02101   -0.08192    0.16334
 38 Pd   -0.13664    0.00000    0.05420
 39 Pd    0.16040    0.00000   -0.04270
 40 Pd   -0.10129   -0.01244   -0.09251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988879    0.000000    9.997138    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002589    2.006616   10.002839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975467    2.012797   11.997917    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994088    0.000000   11.957523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974076    0.000000   14.025177    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992943    2.023552   14.028963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984577    1.998960   16.020130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993286    0.000000   16.065707    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999009    0.000000   18.010045    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004995    1.979155   18.024212    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987055    4.010895    9.969650    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002589    6.015174   10.002839    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975467    6.008993   11.997917    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010998    4.010895   11.982551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960339    4.010895   14.009369    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992943    5.998238   14.028963    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984577    6.022829   16.020130    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010855    4.010895   16.023458    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.955045    4.010895   18.060835    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004995    6.042634   18.024212    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.007212    4.010895   19.979478    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998692    0.000000    9.998026    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973964    2.009817   10.007050    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011316    2.029095   11.986299    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982023    0.000000   11.988648    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014951    0.000000   14.023897    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983135    2.033216   14.009657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001205    2.013640   16.032677    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982071    0.000000   16.032307    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988254    0.000000   18.009944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972633    2.006691   18.012539    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999535    4.010895   10.025403    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973964    6.011973   10.007050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011316    5.992695   11.986299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966758    4.010895   12.010376    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029251    4.010895   14.010246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983135    5.988574   14.009657    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001205    6.008150   16.032677    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969097    4.010895   16.021762    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015144    4.010895   18.017519    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972633    6.015099   18.012539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:43  -122.253665  -1.66
iter:   2 10:23:11  -144.546059  -1.46  -1.92
iter:   3 10:23:39  -120.229203  -1.95  -1.53
iter:   4 10:24:10  -118.294938  -2.45  -2.09
iter:   5 10:24:40  -118.176206  -3.06  -2.44
iter:   6 10:25:10  -118.138303c -3.35  -2.49
iter:   7 10:25:39  -117.996455c -3.84  -2.56
iter:   8 10:26:08  -117.984614c -3.89  -2.92
iter:   9 10:26:36  -117.981071c -4.24  -3.04
iter:  10 10:27:05  -117.979562c -4.87  -3.17
iter:  11 10:27:36  -117.978458c -4.88  -3.26
iter:  12 10:28:06  -117.979429c -4.99  -3.38
iter:  13 10:28:36  -117.983402c -5.21  -3.42
iter:  14 10:29:06  -117.979292c -5.46  -3.30
iter:  15 10:29:36  -117.978792c -5.53  -3.59
iter:  16 10:30:06  -117.978464c -5.48  -3.76
iter:  17 10:30:34  -117.978313c -5.77  -3.83
iter:  18 10:31:05  -117.978275c -6.07  -3.88
iter:  19 10:31:35  -117.978085c -6.20  -3.91
iter:  20 10:32:04  -117.978033c -6.78  -3.89
iter:  21 10:32:33  -117.977917c -6.54  -4.16c
iter:  22 10:33:02  -117.977927c -6.74  -4.31c
iter:  23 10:33:32  -117.977965c -7.05  -4.46c
iter:  24 10:34:01  -117.978011c -7.07  -4.60c
iter:  25 10:34:31  -117.978085c -7.39  -4.73c
iter:  26 10:35:02  -117.978013c -7.87c -4.51c

Converged after 26 iterations.

Dipole moment: (-5.190773, -0.000000, 0.071995) |e|*Ang

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

Kinetic:       -191.139104
Potential:      +17.019152
External:        +0.000000
XC:             +60.359947
Entropy (-ST):   -2.265473
Local:           -3.085272
--------------------------
Free energy:   -119.110750
Extrapolated:  -117.978013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26056    1.05493
  0   307     -0.24225    0.96346
  0   308     -0.23547    0.92967
  0   309     -0.22358    0.87081

  1   306     -0.32573    1.36347
  1   307     -0.29041    1.20147
  1   308     -0.27631    1.13298
  1   309     -0.24394    0.97190


Fermi level: -0.24956

No gap

Forces in eV/Ang:
  0 Pd   -0.04497    0.00000   -0.08501
  1 Pd    0.02728    0.06074   -0.05934
  2 Pd    0.01144    0.05270   -0.01558
  3 Au    0.03317    0.00000    0.15138
  4 Pd    0.03280    0.00000   -0.02745
  5 Au    0.01927   -0.05641   -0.05140
  6 Pd   -0.00523    0.07503    0.08250
  7 Pd    0.02143    0.00000    0.01712
  8 Pd   -0.00394    0.00000    0.01570
  9 Pd    0.01704   -0.06211    0.04548
 10 Au   -0.02490    0.00000   -0.18963
 11 Pd    0.02728   -0.06074   -0.05934
 12 Pd    0.01144   -0.05270   -0.01558
 13 Pd   -0.04468    0.00000   -0.02532
 14 Pd   -0.02715    0.00000    0.00788
 15 Au    0.01927    0.05641   -0.05140
 16 Pd   -0.00523   -0.07503    0.08250
 17 Pd   -0.04379    0.00000    0.19367
 18 Au   -0.14464    0.00000    0.14972
 19 Pd    0.01704    0.06211    0.04548
 20 Au    0.12977    0.00000   -0.33936
 21 Pd    0.04498    0.00000   -0.08248
 22 Pd   -0.02655    0.05578   -0.03079
 23 Pd   -0.02017   -0.03062    0.03546
 24 Au   -0.03571    0.00000    0.04796
 25 Pd   -0.03199    0.00000   -0.02432
 26 Pd   -0.01065   -0.01396    0.01916
 27 Pd    0.00790    0.00255    0.02852
 28 Au   -0.03916    0.00000   -0.01022
 29 Pd    0.00827    0.00000    0.02035
 30 Pd   -0.05734   -0.01368   -0.00061
 31 Pd    0.02814    0.00000   -0.00459
 32 Pd   -0.02655   -0.05578   -0.03079
 33 Pd   -0.02017    0.03062    0.03546
 34 Pd    0.06712    0.00000   -0.09579
 35 Pd    0.02605    0.00000    0.02378
 36 Pd   -0.01065    0.01396    0.01916
 37 Pd    0.00790   -0.00255    0.02852
 38 Pd    0.02301    0.00000    0.10572
 39 Pd    0.10877    0.00000    0.02426
 40 Pd   -0.05734    0.01368   -0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984000    0.000000    9.987086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007424    2.013622    9.996794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974184    2.020147   11.994668    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.997873    0.000000   11.964781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974896    0.000000   14.024984    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994949    2.020897   14.026858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983266    2.006024   16.030089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995600    0.000000   16.077524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000737    0.000000   18.009438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009170    1.966953   18.029769    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984047    4.010895    9.942416    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007424    6.008168    9.996794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974184    6.001643   11.994668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009497    4.010895   11.975133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.951718    4.010895   14.009942    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994949    6.000893   14.026858    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983266    6.015766   16.030089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009425    4.010895   16.046479    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.932262    4.010895   18.085365    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009170    6.054836   18.029769    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.024401    4.010895   19.932055    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003623    0.000000    9.988433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969238    2.016913   10.005033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011518    2.030428   11.986409    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977894    0.000000   11.990624    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014565    0.000000   14.023796    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982022    2.037233   14.011545    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002507    2.015569   16.039135    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.977566    0.000000   16.034373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986998    0.000000   18.009835    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964207    2.005416   18.010614    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002758    4.010895   10.029990    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969238    6.004876   10.005033    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011518    5.991362   11.986409    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971028    4.010895   12.000685    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.038207    4.010895   14.012766    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982022    5.984556   14.011545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002507    6.006221   16.039135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968920    4.010895   16.034637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030491    4.010895   18.019367    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964207    6.016374   18.010614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:35:44  -121.199964  -2.30
iter:   2 10:36:13  -153.982206  -1.40  -1.96
iter:   3 10:36:42  -121.231857  -1.96  -1.46
iter:   4 10:37:10  -118.245353  -2.45  -2.07
iter:   5 10:37:39  -118.060745  -3.24  -2.65
iter:   6 10:38:09  -118.062838c -3.94  -2.89
iter:   7 10:38:39  -118.025751c -4.26  -2.87
iter:   8 10:39:08  -118.022166c -4.54  -3.16
iter:   9 10:39:35  -118.018462c -4.71  -3.22
iter:  10 10:40:03  -118.017190c -5.08  -3.40
iter:  11 10:40:32  -118.016694c -5.56  -3.52
iter:  12 10:41:02  -118.017168c -5.31  -3.62
iter:  13 10:41:30  -118.016353c -5.97  -3.56
iter:  14 10:42:01  -118.016403c -6.22  -3.88
iter:  15 10:42:31  -118.016379c -5.93  -3.82
iter:  16 10:42:59  -118.016190c -6.44  -4.03c
iter:  17 10:43:27  -118.016106c -6.65  -4.21c
iter:  18 10:43:56  -118.015940c -6.64  -4.28c
iter:  19 10:44:25  -118.015873c -6.97  -4.52c
iter:  20 10:44:55  -118.015882c -7.41c -4.32c

Converged after 20 iterations.

Dipole moment: (-5.220795, -0.000000, 0.069477) |e|*Ang

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

Kinetic:       -192.358149
Potential:      +17.941997
External:        +0.000000
XC:             +60.617194
Entropy (-ST):   -2.265678
Local:           -3.084086
--------------------------
Free energy:   -119.148721
Extrapolated:  -118.015882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25674    1.02341
  0   307     -0.24166    0.94803
  0   308     -0.23813    0.93047
  0   309     -0.22668    0.87379

  1   306     -0.32718    1.35885
  1   307     -0.29259    1.19990
  1   308     -0.27897    1.13374
  1   309     -0.24908    0.98511


Fermi level: -0.25206

No gap

Forces in eV/Ang:
  0 Pd   -0.01050    0.00000    0.00687
  1 Pd    0.00876    0.00386   -0.02059
  2 Pd    0.02766    0.00158   -0.04175
  3 Au   -0.01964    0.00000   -0.00008
  4 Pd    0.01549    0.00000    0.00462
  5 Au   -0.00730    0.02533    0.02437
  6 Pd    0.02028    0.04101    0.04043
  7 Pd   -0.00852    0.00000   -0.09904
  8 Pd   -0.04535    0.00000    0.02829
  9 Pd   -0.00781   -0.04478    0.01264
 10 Au   -0.00213    0.00000   -0.12419
 11 Pd    0.00876   -0.00386   -0.02059
 12 Pd    0.02766   -0.00158   -0.04175
 13 Pd   -0.06265    0.00000    0.02238
 14 Pd    0.06176    0.00000    0.03775
 15 Au   -0.00730   -0.02533    0.02437
 16 Pd    0.02028   -0.04101    0.04043
 17 Pd   -0.05699    0.00000    0.08700
 18 Au   -0.09038    0.00000    0.08614
 19 Pd   -0.00781    0.04478    0.01264
 20 Au    0.10734    0.00000   -0.12999
 21 Pd    0.00896    0.00000   -0.03141
 22 Pd   -0.00949    0.01165   -0.02879
 23 Pd   -0.02332   -0.04050    0.03540
 24 Au    0.01955    0.00000    0.01064
 25 Pd   -0.02102    0.00000    0.00619
 26 Pd    0.00534   -0.04409    0.01996
 27 Pd   -0.03222    0.00066   -0.02909
 28 Au    0.02294    0.00000   -0.05211
 29 Pd    0.03424    0.00000    0.06645
 30 Pd   -0.03193   -0.04882    0.04927
 31 Pd    0.01477    0.00000   -0.04248
 32 Pd   -0.00949   -0.01165   -0.02879
 33 Pd   -0.02332    0.04050    0.03540
 34 Pd    0.05752    0.00000   -0.04940
 35 Pd   -0.06254    0.00000    0.03167
 36 Pd    0.00534    0.04409    0.01996
 37 Pd   -0.03222   -0.00066   -0.02909
 38 Pd    0.03510    0.00000    0.02671
 39 Pd    0.10857    0.00000    0.00382
 40 Pd   -0.03193    0.04882    0.04927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980133    0.000000    9.983140    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012251    2.017652    9.991048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976357    2.024782   11.985464    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.996535    0.000000   11.961852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975909    0.000000   14.027510    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994615    2.026107   14.032165    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985436    2.015042   16.041709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995259    0.000000   16.073593    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995675    0.000000   18.012157    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011346    1.950638   18.034700    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.982155    4.010895    9.905827    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012251    6.004137    9.991048    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976357    5.997008   11.985464    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001015    4.010895   11.972273    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.953969    4.010895   14.016070    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994615    5.995682   14.032165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985436    6.006748   16.041709    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001864    4.010895   16.072088    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902801    4.010895   18.115728    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011346    6.071151   18.034700    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.051410    4.010895   19.882862    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007301    0.000000    9.978671    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964362    2.022657   10.000396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009469    2.027648   11.989632    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.979016    0.000000   11.991046    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013090    0.000000   14.026450    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982412    2.035665   14.015465    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998215    2.017648   16.039611    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.979066    0.000000   16.029060    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990489    0.000000   18.018901    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953833    1.997145   18.016417    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006685    4.010895   10.028634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964362    5.999133   10.000396    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009469    5.994142   11.989632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980151    4.010895   11.988892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.036284    4.010895   14.018939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982412    5.986125   14.015465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998215    6.004142   16.039611    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972681    4.010895   16.045623    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057167    4.010895   18.020279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953833    6.024644   18.016417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:45:40  -120.150504  -2.32
iter:   2 10:46:10  -143.492187  -1.58  -2.05
iter:   3 10:46:38  -120.146653  -2.12  -1.55
iter:   4 10:47:06  -118.172657  -2.63  -2.16
iter:   5 10:47:34  -118.069475  -3.43  -2.73
iter:   6 10:48:04  -118.071249c -4.20  -2.94
iter:   7 10:48:33  -118.048587c -4.48  -2.96
iter:   8 10:49:03  -118.046539c -4.57  -3.21
iter:   9 10:49:33  -118.043237c -4.80  -3.26
iter:  10 10:50:03  -118.042337c -5.38  -3.45
iter:  11 10:50:32  -118.041977c -5.62  -3.56
iter:  12 10:51:00  -118.042015c -5.40  -3.68
iter:  13 10:51:29  -118.041942c -6.06  -3.72
iter:  14 10:52:00  -118.041939c -6.37  -3.94
iter:  15 10:52:30  -118.041778c -5.95  -3.83
iter:  16 10:53:01  -118.041733c -6.60  -4.08c
iter:  17 10:53:32  -118.041658c -6.77  -4.19c
iter:  18 10:54:00  -118.041465c -6.54  -4.21c
iter:  19 10:54:29  -118.041369c -6.76  -4.41c
iter:  20 10:54:59  -118.041411c -7.33  -4.36c
iter:  21 10:55:30  -118.041416c -7.50c -4.65c

Converged after 21 iterations.

Dipole moment: (-5.147555, -0.000000, 0.063632) |e|*Ang

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

Kinetic:       -195.150966
Potential:      +20.245006
External:        +0.000000
XC:             +61.076576
Entropy (-ST):   -2.262685
Local:           -3.080690
--------------------------
Free energy:   -119.172759
Extrapolated:  -118.041416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25878    1.00312
  0   307     -0.24798    0.94914
  0   308     -0.24029    0.91090
  0   309     -0.23331    0.87638

  1   306     -0.33333    1.35910
  1   307     -0.29992    1.20585
  1   308     -0.28419    1.12945
  1   309     -0.25886    1.00350


Fermi level: -0.25816

No gap

Forces in eV/Ang:
  0 Pd   -0.00178    0.00000    0.00840
  1 Pd   -0.00102   -0.00408   -0.00963
  2 Pd    0.01747   -0.00083   -0.02555
  3 Au   -0.02104    0.00000   -0.00048
  4 Pd    0.03009    0.00000   -0.01185
  5 Au   -0.03283    0.01598   -0.00115
  6 Pd   -0.00147   -0.00055    0.03454
  7 Pd   -0.01878    0.00000   -0.07029
  8 Pd   -0.04749    0.00000    0.01667
  9 Pd   -0.01830   -0.03084   -0.02544
 10 Au    0.02158    0.00000   -0.04366
 11 Pd   -0.00102    0.00408   -0.00963
 12 Pd    0.01747    0.00083   -0.02555
 13 Pd   -0.02954    0.00000   -0.00149
 14 Pd    0.01756    0.00000    0.01287
 15 Au   -0.03283   -0.01598   -0.00115
 16 Pd   -0.00147    0.00055    0.03454
 17 Pd   -0.03312    0.00000    0.07397
 18 Au   -0.01368    0.00000    0.03920
 19 Pd   -0.01830    0.03084   -0.02544
 20 Au    0.05160    0.00000    0.05899
 21 Pd   -0.00237    0.00000    0.00865
 22 Pd    0.00334   -0.01961   -0.01845
 23 Pd   -0.00869   -0.00648    0.02316
 24 Au    0.02242    0.00000   -0.00939
 25 Pd   -0.02879    0.00000   -0.01589
 26 Pd    0.02088    0.00296   -0.01136
 27 Pd   -0.00670   -0.01405   -0.00895
 28 Au    0.01659    0.00000   -0.00675
 29 Pd    0.02918    0.00000    0.02079
 30 Pd   -0.00171   -0.07125    0.04029
 31 Pd   -0.01611    0.00000   -0.02069
 32 Pd    0.00334    0.01961   -0.01845
 33 Pd   -0.00869    0.00648    0.02316
 34 Pd    0.01726    0.00000    0.03528
 35 Pd   -0.02128    0.00000   -0.00339
 36 Pd    0.02088   -0.00296   -0.01136
 37 Pd   -0.00670    0.01405   -0.00895
 38 Pd    0.02528    0.00000   -0.04444
 39 Pd    0.06606    0.00000   -0.03893
 40 Pd   -0.00171    0.07125    0.04029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978062    0.000000    9.981428    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014346    2.019388    9.987277    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978798    2.027282   11.978998    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994047    0.000000   11.961504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980126    0.000000   14.026757    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.990438    2.029412   14.033273    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985472    2.018363   16.051136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993043    0.000000   16.066133    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988498    0.000000   18.014765    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010368    1.939733   18.033528    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984042    4.010895    9.885364    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014346    6.002402    9.987277    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978798    5.994508   11.978998    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994954    4.010895   11.969605    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.954841    4.010895   14.019409    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.990438    5.992378   14.033273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985472    6.003426   16.051136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995558    4.010895   16.092747    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.888920    4.010895   18.133710    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010368    6.082056   18.033528    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.068450    4.010895   19.869202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008777    0.000000    9.975649    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.962590    2.022790    9.996511    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008041    2.026751   11.993239    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981570    0.000000   11.989932    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009045    0.000000   14.025175    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985140    2.036906   14.015218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996517    2.016759   16.039981    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.980857    0.000000   16.027491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994882    0.000000   18.023731    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.949320    1.985240   18.022796    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006070    4.010895   10.026786    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962590    5.999000    9.996511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008041    5.995039   11.993239    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985233    4.010895   11.989080    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.035093    4.010895   14.020455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985140    5.984884   14.015218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996517    6.005030   16.039981    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976756    4.010895   16.044759    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.075793    4.010895   18.015492    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949320    6.036550   18.022796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:14  -118.455687  -2.75
iter:   2 10:56:46  -124.146618  -2.33  -2.41
iter:   3 10:57:17  -118.277665  -2.72  -1.86
iter:   4 10:57:46  -118.058150  -3.47  -2.58
iter:   5 10:58:12  -118.058626c -4.20  -3.21
iter:   6 10:58:42  -118.052388c -4.90  -3.16
iter:   7 10:59:12  -118.051780c -5.25  -3.44
iter:   8 10:59:42  -118.050350c -5.12  -3.50
iter:   9 11:00:12  -118.050295c -5.69  -3.76
iter:  10 11:00:43  -118.050062c -5.79  -3.80
iter:  11 11:01:13  -118.050072c -6.13  -3.98
iter:  12 11:01:41  -118.050382c -6.26  -4.08c
iter:  13 11:02:15  -118.050102c -6.54  -4.09c
iter:  14 11:02:45  -118.050070c -6.51  -3.98
iter:  15 11:03:16  -118.050039c -6.82  -4.36c
iter:  16 11:03:46  -118.049992c -6.95  -4.44c
iter:  17 11:04:17  -118.049948c -7.54c -4.48c

Converged after 17 iterations.

Dipole moment: (-4.943131, -0.000000, 0.058760) |e|*Ang

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

Kinetic:       -196.993522
Potential:      +21.756733
External:        +0.000000
XC:             +61.407695
Entropy (-ST):   -2.260337
Local:           -3.090686
--------------------------
Free energy:   -119.180117
Extrapolated:  -118.049948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26255    0.99665
  0   307     -0.25472    0.95754
  0   308     -0.24449    0.90662
  0   309     -0.23757    0.87249

  1   306     -0.33887    1.36122
  1   307     -0.30617    1.21152
  1   308     -0.28827    1.12463
  1   309     -0.26611    1.01448


Fermi level: -0.26322

No gap

Forces in eV/Ang:
  0 Pd    0.01036    0.00000    0.00231
  1 Pd    0.00095   -0.01775   -0.00079
  2 Pd   -0.00117   -0.00323   -0.01537
  3 Au   -0.00539    0.00000   -0.02267
  4 Pd   -0.00724    0.00000   -0.00513
  5 Au   -0.01950    0.03185    0.01358
  6 Pd   -0.01309   -0.01734    0.00693
  7 Pd   -0.01140    0.00000   -0.01719
  8 Pd   -0.01550    0.00000    0.02391
  9 Pd   -0.00984   -0.00061    0.00053
 10 Au    0.00467    0.00000    0.00341
 11 Pd    0.00095    0.01775   -0.00079
 12 Pd   -0.00117    0.00323   -0.01537
 13 Pd    0.00465    0.00000   -0.00297
 14 Pd    0.01876    0.00000    0.00824
 15 Au   -0.01950   -0.03185    0.01358
 16 Pd   -0.01309    0.01734    0.00693
 17 Pd    0.00047    0.00000    0.00281
 18 Au    0.00807    0.00000    0.02810
 19 Pd   -0.00984    0.00061    0.00053
 20 Au    0.02949    0.00000    0.05720
 21 Pd   -0.01276    0.00000    0.03270
 22 Pd    0.00406   -0.01298    0.00154
 23 Pd    0.00160    0.00671   -0.00171
 24 Au    0.00940    0.00000    0.00220
 25 Pd    0.00038    0.00000   -0.01041
 26 Pd    0.01628   -0.01509   -0.00955
 27 Pd    0.00521   -0.01149   -0.01260
 28 Au    0.00205    0.00000   -0.03961
 29 Pd   -0.00665    0.00000    0.00006
 30 Pd    0.01735   -0.02966    0.02949
 31 Pd   -0.00776    0.00000    0.00531
 32 Pd    0.00406    0.01298    0.00154
 33 Pd    0.00160   -0.00671   -0.00171
 34 Pd   -0.00813    0.00000    0.00679
 35 Pd   -0.03059    0.00000    0.00547
 36 Pd    0.01628    0.01509   -0.00955
 37 Pd    0.00521    0.01149   -0.01260
 38 Pd    0.01613    0.00000   -0.01742
 39 Pd    0.00647    0.00000   -0.01481
 40 Pd    0.01735    0.02966    0.02949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978638    0.000000    9.980745    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014951    2.017986    9.986104    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979173    2.027686   11.976054    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993264    0.000000   11.960191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980308    0.000000   14.025664    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.987488    2.033219   14.034503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983796    2.017319   16.054136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991454    0.000000   16.062843    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985376    0.000000   18.018238    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009071    1.937569   18.033656    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984782    4.010895    9.881320    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014951    6.003803    9.986104    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979173    5.994104   11.976054    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994193    4.010895   11.968645    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957033    4.010895   14.020941    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.987488    5.988570   14.034503    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983796    6.004471   16.054136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994230    4.010895   16.097931    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.886872    4.010895   18.140911    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009071    6.084221   18.033656    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.075600    4.010895   19.871946    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007806    0.000000    9.978581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.962660    2.021583    9.995817    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.007824    2.027156   11.993960    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982834    0.000000   11.990442    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008075    0.000000   14.023373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987511    2.035164   14.014090    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997012    2.015158   16.038730    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.981049    0.000000   16.022407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994884    0.000000   18.024597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950368    1.979546   18.027409    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005166    4.010895   10.027040    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962660    6.000206    9.995817    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007824    5.994633   11.993960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985573    4.010895   11.989372    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.031385    4.010895   14.021455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987511    5.986626   14.014090    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997012    6.006631   16.038730    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979595    4.010895   16.043143    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.080255    4.010895   18.013021    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950368    6.042244   18.027409    ( 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 11:05:03  -118.195744  -3.52
iter:   2 11:05:31  -121.796383  -2.65  -2.60
iter:   3 11:05:59  -118.114832  -3.07  -1.96
iter:   4 11:06:29  -118.055433  -3.97  -2.87
iter:   5 11:07:01  -118.053495c -4.70  -3.51
iter:   6 11:07:31  -118.053024c -5.56  -3.58
iter:   7 11:08:03  -118.052778c -5.76  -3.85
iter:   8 11:08:32  -118.052671c -5.98  -4.00
iter:   9 11:09:00  -118.052590c -6.45  -4.17c
iter:  10 11:09:28  -118.052676c -6.57  -4.25c
iter:  11 11:09:59  -118.052471c -6.82  -4.22c
iter:  12 11:10:30  -118.052484c -7.18  -4.51c
iter:  13 11:11:00  -118.052508c -7.44c -4.65c

Converged after 13 iterations.

Dipole moment: (-4.832144, -0.000000, 0.058449) |e|*Ang

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

Kinetic:       -197.997996
Potential:      +22.611634
External:        +0.000000
XC:             +61.548479
Entropy (-ST):   -2.259546
Local:           -3.084852
--------------------------
Free energy:   -119.182281
Extrapolated:  -118.052508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26331    0.99645
  0   307     -0.25612    0.96052
  0   308     -0.24540    0.90716
  0   309     -0.23809    0.87105

  1   306     -0.34014    1.36324
  1   307     -0.30735    1.21331
  1   308     -0.28860    1.12231
  1   309     -0.26744    1.01708


Fermi level: -0.26402

No gap

Forces in eV/Ang:
  0 Pd    0.00340    0.00000   -0.01116
  1 Pd   -0.00123   -0.00222   -0.00657
  2 Pd   -0.00118    0.01004   -0.01105
  3 Au   -0.00280    0.00000    0.00977
  4 Pd    0.01207    0.00000   -0.00647
  5 Au   -0.00277    0.00033    0.00659
  6 Pd   -0.00884   -0.00403    0.00780
  7 Pd   -0.00507    0.00000   -0.00019
  8 Pd   -0.00330    0.00000    0.00845
  9 Pd   -0.00089    0.01430    0.00130
 10 Au   -0.00218    0.00000    0.01031
 11 Pd   -0.00123    0.00222   -0.00657
 12 Pd   -0.00118   -0.01004   -0.01105
 13 Pd   -0.00039    0.00000   -0.01526
 14 Pd   -0.01598    0.00000   -0.00033
 15 Au   -0.00277   -0.00033    0.00659
 16 Pd   -0.00884    0.00403    0.00780
 17 Pd    0.00307    0.00000    0.01609
 18 Au    0.02013    0.00000    0.00756
 19 Pd   -0.00089   -0.01430    0.00130
 20 Au    0.02113    0.00000    0.01919
 21 Pd   -0.00147    0.00000    0.01515
 22 Pd    0.00322    0.00104    0.00053
 23 Pd    0.00143    0.00935    0.00539
 24 Au    0.00087    0.00000   -0.00533
 25 Pd   -0.01894    0.00000   -0.01174
 26 Pd    0.00029    0.01656   -0.00882
 27 Pd    0.00901    0.00147   -0.00204
 28 Au   -0.00632    0.00000   -0.00427
 29 Pd   -0.00867    0.00000   -0.01744
 30 Pd    0.00312   -0.00858    0.00043
 31 Pd    0.00118    0.00000    0.00170
 32 Pd    0.00322   -0.00104    0.00053
 33 Pd    0.00143   -0.00935    0.00539
 34 Pd   -0.00193    0.00000    0.00465
 35 Pd    0.01211    0.00000    0.00976
 36 Pd    0.00029   -0.01656   -0.00882
 37 Pd    0.00901   -0.00147   -0.00204
 38 Pd    0.00134    0.00000    0.00311
 39 Pd   -0.00208    0.00000   -0.02093
 40 Pd    0.00312    0.00858    0.00043

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.069    10.819   0.3% |
 Symmetrize density:                         0.250     0.250   0.0% |
Forces:                                     52.806    52.806   1.4% ||
Hamiltonian:                                 8.604     0.076   0.0% |
 Atomic:                                     1.541     0.423   0.0% |
  XC Correction:                             1.118     1.118   0.0% |
 Calculate atomic Hamiltonians:              3.775     3.775   0.1% |
 Communicate:                                0.629     0.629   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.025     0.025   0.0% |
 XC 3D grid:                                 2.556     2.556   0.1% |
LCAO initialization:                        65.075     0.492   0.0% |
 LCAO eigensolver:                           6.484     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.078     6.078   0.2% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          0.042     0.042   0.0% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              56.744    56.744   1.5% ||
 Set positions (LCAO WFS):                   1.356     1.102   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.162     0.162   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.678     0.678   0.0% |
Redistribute:                                0.006     0.006   0.0% |
SCF-cycle:                                3742.112    42.999   1.1% |
 Davidson:                                3247.949   650.740  16.7% |------|
  Apply H:                                 305.536   299.661   7.7% |--|
   HMM T:                                    5.875     5.875   0.2% |
  Subspace diag:                           530.111     0.030   0.0% |
   calc_h_matrix:                          374.623    80.307   2.1% ||
    Apply H:                               294.317   287.861   7.4% |--|
     HMM T:                                  6.456     6.456   0.2% |
   diagonalize:                             30.577    30.577   0.8% |
   rotate_psi:                             124.880   124.880   3.2% ||
  calc. matrices:                         1131.678   548.179  14.0% |-----|
   Apply H:                                583.499   571.821  14.6% |-----|
    HMM T:                                  11.678    11.678   0.3% |
  diagonalize:                             395.605   395.605  10.1% |---|
  rotate_psi:                              234.279   234.279   6.0% |-|
 Density:                                  264.881     0.007   0.0% |
  Atomic density matrices:                   2.076     2.076   0.1% |
  Mix:                                      98.102    98.102   2.5% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          164.567   158.272   4.1% |-|
   Symmetrize density:                       6.295     6.295   0.2% |
 Hamiltonian:                              173.657     1.600   0.0% |
  Atomic:                                   32.012     8.574   0.2% |
   XC Correction:                           23.438    23.438   0.6% |
  Calculate atomic Hamiltonians:            75.647    75.647   1.9% ||
  Communicate:                              12.615    12.615   0.3% |
  Poisson:                                   0.523     0.523   0.0% |
  XC 3D grid:                               51.259    51.259   1.3% ||
 Orthonormalize:                            12.626     0.003   0.0% |
  calc_s_matrix:                             1.691     1.691   0.0% |
  inverse-cholesky:                          0.862     0.862   0.0% |
  projections:                               7.244     7.244   0.2% |
  rotate_psi_s:                              2.827     2.827   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      23.886    23.886   0.6% |
-------------------------------------------------------------------
Total:                                              3904.239 100.0%

Memory usage: 648.42 MiB
Date: Mon Mar 27 11:11:09 2023
