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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 08:33:44 2023
Arch:   x86_64
Pid:    88014
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.67 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   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 Pd     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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:35:53  -149.423928
iter:   2 08:36:38  -141.271685  -1.26  -1.20
iter:   3 08:37:21  -151.257342  -1.44  -1.26
iter:   4 08:38:07  -134.575400  -1.47  -1.22
iter:   5 08:38:50  -124.051561  -0.67  -1.32
iter:   6 08:39:35  -119.955163  -1.63  -1.67
iter:   7 08:40:20  -117.309824  -2.13  -1.79
iter:   8 08:41:03  -116.885336  -1.85  -1.86
iter:   9 08:41:49  -115.996679  -2.53  -1.96
iter:  10 08:42:31  -115.776601  -2.61  -2.03
iter:  11 08:43:16  -115.524729  -2.89  -2.11
iter:  12 08:44:01  -115.220634  -3.03  -2.21
iter:  13 08:44:40  -115.089929  -2.85  -2.36
iter:  14 08:45:23  -115.056396c -3.56  -2.54
iter:  15 08:46:00  -115.051770c -3.73  -2.64
iter:  16 08:46:52  -115.021050c -4.16  -2.68
iter:  17 08:47:39  -115.021308c -3.87  -2.81
iter:  18 08:48:19  -115.016810c -4.35  -2.94
iter:  19 08:49:04  -115.010069c -4.61  -2.99
iter:  20 08:49:45  -115.010784c -4.79  -3.27
iter:  21 08:50:29  -115.009850c -5.34  -3.43
iter:  22 08:51:15  -115.010221c -5.56  -3.56
iter:  23 08:51:56  -115.009528c -5.98  -3.63
iter:  24 08:52:41  -115.009449c -5.84  -3.77
iter:  25 08:53:23  -115.009547c -6.56  -3.82
iter:  26 08:54:05  -115.009386c -6.36  -3.88
iter:  27 08:54:50  -115.009564c -6.84  -3.89
iter:  28 08:55:31  -115.009508c -7.03  -4.02c
iter:  29 08:56:15  -115.009755c -6.57  -4.06c
iter:  30 08:56:58  -115.009749c -6.43  -4.12c
iter:  31 08:57:40  -115.009609c -6.85  -4.38c
iter:  32 08:58:23  -115.009662c -7.54c -4.61c

Converged after 32 iterations.

Dipole moment: (-3.333522, -0.091028, -0.002609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -185.782426
Potential:      +16.427061
External:        +0.000000
XC:             +58.370784
Entropy (-ST):   -2.227773
Local:           -2.911196
--------------------------
Free energy:   -116.123549
Extrapolated:  -115.009662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50177    1.44332
  0   299     -0.46729    1.29494
  0   300     -0.42711    1.10268
  0   301     -0.40010    0.96801

  1   298     -0.43418    1.13753
  1   299     -0.41357    1.03536
  1   300     -0.39785    0.95679
  1   301     -0.35007    0.72512


Fermi level: -0.40650

No gap

Forces in eV/Ang:
  0 Pd    0.07527    0.07575    0.19561
  1 Pd   -0.06863   -0.07674    0.19631
  2 Pd    0.00972   -0.01213   -0.08722
  3 Pd   -0.13544    0.13013   -0.06407
  4 Pd    0.12047   -0.13404   -0.29807
  5 Pd    0.00007    0.01471   -0.31266
  6 Au    0.38835    0.16050   -0.05713
  7 Pd   -0.00780   -0.24689    0.05344
  8 Pd    0.17911   -0.18398    0.07919
  9 Pd   -0.07241   -0.07580    0.06661
 10 Pd    0.07415   -0.07795    0.18621
 11 Pd   -0.20342    0.07633    0.05453
 12 Pd    0.16287    0.01452    0.06526
 13 Pd   -0.29356   -0.13055    0.07733
 14 Pd   -0.00668    0.12005   -0.14576
 15 Pd   -0.12800   -0.00349    0.18660
 16 Pd    0.12277   -0.10585    0.05254
 17 Pd   -0.16481    0.23368   -0.06047
 18 Pd    0.05568    0.20064   -0.04338
 19 Pd   -0.07636    0.07836   -0.20210
 20 Pd   -0.07783    0.21559    0.06006
 21 Pd    0.07633   -0.07764    0.19820
 22 Pd   -0.01213   -0.16374    0.01544
 23 Pd    0.13314    0.28374    0.02836
 24 Pd   -0.10761    0.00281   -0.14091
 25 Pd   -0.01093    0.13250   -0.44288
 26 Au   -0.38812   -0.04502   -0.24303
 27 Au    0.00984   -0.55887   -0.05295
 28 Pd   -0.18897   -0.18517    0.08320
 29 Au    0.12633    0.05624    0.86215
 30 Au   -0.11517   -0.30526   -0.50607
 31 Au    0.30426    0.11387   -0.50758
 32 Au   -0.21373    0.21307    0.25934
 33 Pd    0.28862   -0.27514    0.16638
 34 Pd    0.02184   -0.00660    0.00200
 35 Pd    0.11547   -0.13196    0.01198
 36 Pd   -0.12505    0.03703   -0.02546
 37 Pd    0.16374    0.39651   -0.16035
 38 Au   -0.10513    0.29260    0.50597
 39 Pd    0.08557   -0.05279   -0.06041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995736    0.007575   10.019561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986794    1.997773   10.019631    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989182    2.004234   11.996725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980113    0.013013   11.999041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000256   -0.013404   13.981088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993664    2.006919   13.979629    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.027044    2.021497   16.010629    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992876   -0.024689   16.021686    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006120   -0.018398   18.029709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986415    1.997867   18.028450    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995624    4.003100   10.018621    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973314    6.023975   10.005453    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004496    6.017794   12.011973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964301    3.997840   12.013180    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987542    4.022900   13.996319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980857    6.015994   14.029555    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000486    6.005757   16.021596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977176    4.034263   16.010295    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.993777    4.030959   18.017452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986020    6.024178   18.001580    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991321    0.021559   10.006006    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990395    1.997684   10.019820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997891    1.989074   12.006991    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996076    0.028374   12.008283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988343    0.000281   13.996804    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981669    2.018698   13.966607    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.960292    2.000946   15.992039    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.983746   -0.055887   16.011048    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.980207   -0.018517   18.030109    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.995394    2.011071   18.108004    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.987587    3.980369    9.949393    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.013188    6.027729    9.949242    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.977731    6.037649   12.031382    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.011624    3.983381   12.022085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001288    4.010235   14.011095    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994309    6.003146   14.012093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986599    6.020045   16.013796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.999136    4.050546   16.000307    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.988591    4.040155   18.072387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991319    6.011063   18.015749    ( 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 08:59:28  -122.249307  -1.40
iter:   2 09:00:11  -152.160424  -1.30  -1.80
iter:   3 09:00:52  -117.732969  -1.88  -1.44
iter:   4 09:01:34  -116.317360  -2.19  -2.04
iter:   5 09:02:19  -115.703221  -2.95  -2.17
iter:   6 09:03:00  -115.480884  -3.08  -2.30
iter:   7 09:03:44  -115.295620  -3.43  -2.43
iter:   8 09:04:26  -115.252773c -3.24  -2.65
iter:   9 09:05:07  -115.239837c -4.00  -2.86
iter:  10 09:05:53  -115.237967c -4.50  -2.98
iter:  11 09:06:38  -115.232820c -4.72  -3.04
iter:  12 09:07:22  -115.234182c -4.49  -3.15
iter:  13 09:08:07  -115.234494c -4.90  -3.18
iter:  14 09:08:50  -115.232047c -5.27  -3.31
iter:  15 09:09:36  -115.231589c -5.02  -3.46
iter:  16 09:10:21  -115.230838c -5.33  -3.61
iter:  17 09:11:05  -115.231130c -5.51  -3.71
iter:  18 09:11:49  -115.230997c -5.99  -3.74
iter:  19 09:12:30  -115.230301c -5.94  -3.82
iter:  20 09:13:18  -115.230504c -6.38  -3.89
iter:  21 09:14:01  -115.230219c -6.43  -4.08c
iter:  22 09:14:47  -115.230244c -6.90  -4.22c
iter:  23 09:15:34  -115.230248c -6.71  -4.28c
iter:  24 09:16:19  -115.230317c -7.18  -4.39c
iter:  25 09:17:05  -115.230448c -7.24  -4.46c
iter:  26 09:17:52  -115.230292c -7.60c -4.41c

Converged after 26 iterations.

Dipole moment: (-3.289349, 2.606249, -0.007924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.491102
Potential:      +23.828140
External:        +0.000000
XC:             +59.529792
Entropy (-ST):   -2.232828
Local:           -2.980707
--------------------------
Free energy:   -116.346706
Extrapolated:  -115.230292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51165    1.43909
  0   299     -0.48128    1.30883
  0   300     -0.43088    1.06717
  0   301     -0.40750    0.95043

  1   298     -0.44218    1.12314
  1   299     -0.42528    1.03925
  1   300     -0.41111    0.96845
  1   301     -0.36499    0.74365


Fermi level: -0.41743

No gap

Forces in eV/Ang:
  0 Pd    0.04553    0.04416    0.05895
  1 Pd   -0.05024   -0.03741    0.06223
  2 Pd    0.04648   -0.02133   -0.00949
  3 Pd   -0.04731    0.02002   -0.02240
  4 Pd    0.00807    0.01711   -0.00621
  5 Pd   -0.05306    0.00338   -0.15049
  6 Au   -0.17887   -0.10562   -0.01454
  7 Pd   -0.05987   -0.04924   -0.04575
  8 Pd    0.04022   -0.04228    0.01086
  9 Pd    0.01383   -0.00753    0.06072
 10 Pd    0.02780   -0.03338    0.06631
 11 Pd   -0.04736    0.00201    0.06079
 12 Pd   -0.02898    0.01631   -0.03407
 13 Pd    0.05887    0.01311   -0.02082
 14 Pd    0.03000    0.00896   -0.02976
 15 Pd   -0.04186   -0.00841    0.03516
 16 Pd    0.06089    0.01056   -0.01828
 17 Pd    0.06844    0.06439    0.00365
 18 Pd    0.01673    0.08853    0.02472
 19 Pd   -0.05138    0.03360   -0.00979
 20 Pd   -0.01237    0.04569    0.05546
 21 Pd    0.04238   -0.02055    0.06931
 22 Pd   -0.04789    0.05797   -0.05097
 23 Pd    0.02314   -0.09812   -0.03826
 24 Pd   -0.00864    0.01882    0.00148
 25 Pd    0.04345   -0.05306    0.14330
 26 Au    0.16462    0.04473    0.15958
 27 Au    0.06109    0.25803    0.03471
 28 Pd   -0.03663   -0.02454    0.00905
 29 Au    0.00223   -0.00782    0.14013
 30 Au   -0.00073    0.00153   -0.08663
 31 Au    0.00779   -0.00689   -0.08817
 32 Au    0.08264   -0.13159   -0.19746
 33 Pd   -0.07631    0.12792   -0.16043
 34 Pd   -0.02580    0.02857   -0.05053
 35 Pd    0.02474   -0.02913   -0.17105
 36 Pd   -0.07368   -0.08290   -0.01769
 37 Pd   -0.05179   -0.12104    0.07647
 38 Au   -0.01801    0.02624    0.16552
 39 Pd    0.04885   -0.05167    0.05598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001028    0.012739   10.027553    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981122    1.993252   10.027950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993803    2.002024   11.994790    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973949    0.016467   11.996122    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002440   -0.013303   13.977020    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.988517    2.007417   13.961395    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.014207    2.013117   16.008554    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986978   -0.032336   16.017869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012104   -0.024638   18.031683    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986915    1.996255   18.035115    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999182    3.998956   10.027218    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966355    6.025057   10.011984    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003578    6.019544   12.009427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966599    3.997594   12.012059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990374    4.025164   13.991738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.975307    6.015138   14.035135    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007819    6.005551   16.020433    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981899    4.043227   16.009946    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.996048    4.041879   18.019345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980148    6.028349   17.998281    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989216    0.028498   10.012084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995393    1.994788   10.028847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993104    1.992793   12.002226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.999868    0.022155   12.004901    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986254    0.002140   13.995310    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.985757    2.015092   13.975359    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.971750    2.004761   16.004694    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.989786   -0.037353   16.013799    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.974456   -0.023051   18.031954    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.997079    2.010967   18.131621    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.986177    3.976969    9.935105    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.017482    6.028385    9.934788    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.983263    6.027361   12.015242    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.007576    3.992591   12.008456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999039    4.012929   14.006216    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998051    5.998786   13.995639    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.977997    6.012433   16.011784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996015    4.043413   16.005862    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.985622    4.046102   18.094326    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997053    6.005437   18.020477    ( 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 09:19:01  -117.949557  -2.36
iter:   2 09:19:48  -143.768064  -1.47  -1.98
iter:   3 09:20:33  -117.973753  -2.09  -1.51
iter:   4 09:21:22  -115.457036  -2.55  -2.11
iter:   5 09:22:08  -115.293747  -3.30  -2.63
iter:   6 09:22:54  -115.274483c -3.95  -2.95
iter:   7 09:23:41  -115.273504c -4.36  -3.12
iter:   8 09:24:25  -115.267116c -4.70  -3.13
iter:   9 09:25:13  -115.265817c -4.76  -3.26
iter:  10 09:26:00  -115.264909c -5.26  -3.43
iter:  11 09:26:44  -115.264159c -5.51  -3.52
iter:  12 09:27:31  -115.263868c -5.49  -3.70
iter:  13 09:28:16  -115.264308c -6.12  -3.87
iter:  14 09:29:00  -115.263450c -6.05  -3.86
iter:  15 09:29:46  -115.263361c -6.15  -3.78
iter:  16 09:30:25  -115.263308c -6.46  -4.25c
iter:  17 09:31:05  -115.263453c -6.73  -4.33c
iter:  18 09:31:52  -115.263471c -7.21  -4.52c
iter:  19 09:32:38  -115.263477c -7.34  -4.57c
iter:  20 09:33:19  -115.263599c -7.49c -4.64c

Converged after 20 iterations.

Dipole moment: (-3.098268, 2.100122, -0.007553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.491351
Potential:      +25.461511
External:        +0.000000
XC:             +59.828658
Entropy (-ST):   -2.230945
Local:           -2.946944
--------------------------
Free energy:   -116.379072
Extrapolated:  -115.263599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51302    1.43771
  0   299     -0.48001    1.29528
  0   300     -0.43244    1.06637
  0   301     -0.40838    0.94624

  1   298     -0.44445    1.12588
  1   299     -0.42776    1.04306
  1   300     -0.41285    0.96853
  1   301     -0.36723    0.74611


Fermi level: -0.41914

No gap

Forces in eV/Ang:
  0 Pd    0.00942    0.01218    0.00020
  1 Pd   -0.02004    0.00018   -0.00041
  2 Pd   -0.04929    0.02300    0.03594
  3 Pd    0.04286   -0.07252    0.01839
  4 Pd   -0.01791   -0.00260    0.00061
  5 Pd    0.01127    0.01283    0.04658
  6 Au    0.00330    0.02151    0.04115
  7 Pd    0.00950    0.08421   -0.04631
  8 Pd    0.00881   -0.01114    0.01478
  9 Pd   -0.01090    0.00595   -0.02107
 10 Pd    0.01815   -0.01714    0.02237
 11 Pd   -0.02182   -0.00376    0.02686
 12 Pd   -0.01283   -0.00307   -0.03849
 13 Pd    0.05741    0.05128   -0.03631
 14 Pd   -0.01400   -0.02856   -0.00670
 15 Pd    0.02748    0.00940   -0.09283
 16 Pd   -0.08614    0.01449   -0.04454
 17 Pd    0.02400   -0.10661    0.01695
 18 Pd    0.01707    0.01299   -0.00912
 19 Pd   -0.01587    0.01298    0.03036
 20 Pd   -0.00275    0.01351    0.03241
 21 Pd    0.02544   -0.00888    0.04519
 22 Pd    0.03154    0.04632   -0.01047
 23 Pd   -0.02391   -0.05305   -0.01441
 24 Pd    0.00362   -0.01465   -0.01347
 25 Pd   -0.00446    0.01550   -0.00839
 26 Au    0.00567    0.04008    0.08525
 27 Au   -0.02045    0.00111    0.03524
 28 Pd   -0.00689   -0.02684   -0.02417
 29 Au    0.01280    0.00513    0.11374
 30 Au   -0.01096   -0.00698   -0.07839
 31 Au    0.01175    0.00791   -0.08432
 32 Au    0.00547   -0.02899   -0.10840
 33 Pd   -0.04574    0.02148   -0.08612
 34 Pd    0.00470   -0.02011   -0.03024
 35 Pd   -0.00819    0.02025   -0.00928
 36 Pd    0.07843    0.00089   -0.00673
 37 Pd   -0.03029   -0.03983    0.05382
 38 Au   -0.01498    0.01099    0.10612
 39 Pd    0.01962    0.00172   -0.02374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004512    0.016512   10.031318    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976201    1.991250   10.031773    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989652    2.003919   11.998179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976356    0.009325   11.997029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001447   -0.013940   13.974658    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.987828    2.009228   13.958925    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.010489    2.012811   16.012606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985747   -0.025763   16.010805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.016070   -0.029006   18.034500    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985587    1.996132   18.035394    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003036    3.994980   10.033915    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.960337    6.025238   10.018047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002075    6.019911   12.003864    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973768    4.003425   12.007368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989781    4.022899   13.988682    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976097    6.015936   14.026512    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000550    6.006958   16.014652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986296    4.034402   16.011719    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.999201    4.048401   18.018873    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975637    6.031827   18.000129    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987823    0.033523   10.018659    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.000724    1.992326   10.038546    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995008    1.999523   11.999068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998823    0.013917   12.001851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985568    0.001100   13.992680    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986827    2.015894   13.976665    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.976012    2.011084   16.019573    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.989738   -0.031262   16.019080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.970792   -0.028658   18.029959    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.999664    2.011704   18.157365    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.983959    3.973928    9.918400    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.021464    6.029922    9.917284    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.985585    6.020243   11.996169    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.001120    3.998189   11.992872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998768    4.011532   14.000556    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998863    5.999159   13.987915    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.983806    6.009580   16.010083    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991489    4.036730   16.014258    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.982310    4.050626   18.117505    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.001992    6.003242   18.019310    ( 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 09:34:27  -115.936056  -2.67
iter:   2 09:35:10  -124.126002  -2.06  -2.27
iter:   3 09:35:56  -115.798637  -2.59  -1.78
iter:   4 09:36:39  -115.305260  -3.20  -2.43
iter:   5 09:37:24  -115.288674  -3.98  -3.03
iter:   6 09:38:09  -115.283811c -4.50  -3.21
iter:   7 09:38:52  -115.283898c -5.11  -3.40
iter:   8 09:39:37  -115.282522c -5.07  -3.40
iter:   9 09:40:20  -115.282480c -5.57  -3.57
iter:  10 09:41:05  -115.281471c -5.83  -3.65
iter:  11 09:41:50  -115.281543c -5.78  -3.85
iter:  12 09:42:33  -115.281182c -6.25  -3.99
iter:  13 09:43:17  -115.281570c -6.25  -4.04c
iter:  14 09:44:01  -115.281025c -6.57  -4.13c
iter:  15 09:44:47  -115.281134c -6.64  -4.13c
iter:  16 09:45:29  -115.281168c -7.12  -4.52c
iter:  17 09:46:14  -115.281166c -7.40  -4.58c
iter:  18 09:46:58  -115.281203c -7.50c -4.67c

Converged after 18 iterations.

Dipole moment: (-2.998636, 2.369533, -0.009248) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.029372
Potential:      +26.700366
External:        +0.000000
XC:             +60.103541
Entropy (-ST):   -2.229168
Local:           -2.941155
--------------------------
Free energy:   -116.395787
Extrapolated:  -115.281203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51480    1.43569
  0   299     -0.48012    1.28534
  0   300     -0.43593    1.07244
  0   301     -0.41147    0.95028

  1   298     -0.44791    1.13169
  1   299     -0.43058    1.04577
  1   300     -0.41590    0.97242
  1   301     -0.36909    0.74416


Fermi level: -0.42142

No gap

Forces in eV/Ang:
  0 Pd   -0.00690    0.00253   -0.01466
  1 Pd   -0.00068    0.00641    0.00126
  2 Pd   -0.01169    0.00947    0.05313
  3 Pd    0.03673   -0.00651    0.03471
  4 Pd   -0.02476    0.00687    0.00842
  5 Pd    0.03365    0.00560    0.05509
  6 Au    0.00543    0.03210    0.04082
  7 Pd    0.02821    0.03095   -0.02726
  8 Pd   -0.00825    0.01035    0.00253
  9 Pd   -0.01437    0.00120   -0.00614
 10 Pd    0.00544   -0.00488   -0.01392
 11 Pd   -0.00904   -0.00228   -0.03710
 12 Pd   -0.03186   -0.02078   -0.00985
 13 Pd    0.01489   -0.00105   -0.00964
 14 Pd   -0.02456   -0.00608    0.00178
 15 Pd    0.03455   -0.01952   -0.02201
 16 Pd   -0.01890   -0.01249   -0.04739
 17 Pd    0.00339   -0.01280    0.00466
 18 Pd    0.01212   -0.01038   -0.01145
 19 Pd    0.00435   -0.00298   -0.02161
 20 Pd    0.00272    0.00945   -0.00472
 21 Pd    0.00436   -0.00754   -0.00152
 22 Pd    0.01869    0.00761    0.01374
 23 Pd   -0.03076   -0.01782    0.00665
 24 Pd    0.02624   -0.00022   -0.00300
 25 Pd   -0.03592    0.01752   -0.02758
 26 Au    0.00466    0.00419    0.01556
 27 Au   -0.03818   -0.01602    0.01367
 28 Pd    0.00305   -0.01607   -0.02023
 29 Au    0.01425    0.00164    0.06479
 30 Au   -0.00717   -0.01577   -0.07668
 31 Au    0.01331    0.00924   -0.07064
 32 Au    0.02829    0.00858   -0.01691
 33 Pd   -0.01414    0.00780   -0.01049
 34 Pd    0.02506   -0.00827    0.00700
 35 Pd   -0.03435   -0.00312    0.03477
 36 Pd    0.02813   -0.00425   -0.00020
 37 Pd   -0.01643   -0.00886    0.02416
 38 Au   -0.00944    0.01744    0.05326
 39 Pd   -0.00250    0.01091   -0.01870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005833    0.019303   10.032205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973207    1.990502   10.035139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987733    2.005390   12.006724    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981123    0.006957   12.001806    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997949   -0.013070   13.974233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991404    2.010747   13.962026    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.006997    2.015475   16.019477    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988162   -0.020916   16.003603    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.017494   -0.030303   18.036222    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983153    1.995892   18.036168    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005900    3.992021   10.035970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.955454    6.025206   10.015949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996598    6.017335   12.000041    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978808    4.005031   12.004190    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986607    4.021822   13.986907    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980185    6.013054   14.021873    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997229    6.005487   16.005477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989330    4.031895   16.012889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002537    4.051492   18.017477    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973476    6.033461   17.996690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987297    0.038153   10.021457    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.004232    1.989742   10.043490    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997239    2.003668   11.998991    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994797    0.007158   12.001080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988790    0.001195   13.991069    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982772    2.017878   13.975110    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.980848    2.014601   16.029608    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.985469   -0.027220   16.023437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.968741   -0.033881   18.026750    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.002994    2.012146   18.180672    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.981868    3.969834    9.898335    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.025698    6.031929    9.897836    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.991904    6.016805   11.983787    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995990    4.003354   11.983150    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001889    4.010515   13.998667    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994866    5.997766   13.986740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987749    6.006212   16.009041    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986852    4.031561   16.021841    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.979163    4.056049   18.137924    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.004528    6.002838   18.017301    ( 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 09:48:06  -115.348610  -2.95
iter:   2 09:48:49  -115.369089  -3.45  -2.79
iter:   3 09:49:35  -115.425114c -3.77  -2.77
iter:   4 09:50:19  -115.292968c -4.26  -2.64
iter:   5 09:51:04  -115.291819c -5.10  -3.34
iter:   6 09:51:52  -115.291043c -5.09  -3.47
iter:   7 09:52:37  -115.290660c -5.43  -3.62
iter:   8 09:53:22  -115.290555c -5.85  -3.73
iter:   9 09:54:05  -115.290276c -5.72  -3.85
iter:  10 09:54:52  -115.291589c -6.13  -3.93
iter:  11 09:55:40  -115.290418c -6.20  -3.78
iter:  12 09:56:23  -115.290417c -6.81  -4.17c
iter:  13 09:57:11  -115.290403c -6.60  -4.26c
iter:  14 09:57:56  -115.290385c -6.83  -4.43c
iter:  15 09:58:41  -115.290386c -7.32  -4.52c
iter:  16 09:59:20  -115.290167c -7.06  -4.56c
iter:  17 10:00:03  -115.290397c -7.29  -4.31c
iter:  18 10:00:50  -115.290346c -7.89c -4.64c

Converged after 18 iterations.

Dipole moment: (-2.969455, 2.303079, -0.009831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -199.952574
Potential:      +28.295898
External:        +0.000000
XC:             +60.428560
Entropy (-ST):   -2.226352
Local:           -2.949055
--------------------------
Free energy:   -116.403522
Extrapolated:  -115.290346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51661    1.43117
  0   299     -0.48204    1.28076
  0   300     -0.44018    1.07903
  0   301     -0.41569    0.95680

  1   298     -0.45173    1.13609
  1   299     -0.43357    1.04614
  1   300     -0.41926    0.97462
  1   301     -0.37055    0.73734


Fermi level: -0.42434

No gap

Forces in eV/Ang:
  0 Pd   -0.00672    0.00116    0.00676
  1 Pd    0.00637    0.00329    0.00677
  2 Pd    0.00239   -0.00477    0.02324
  3 Pd    0.00501   -0.00316    0.02027
  4 Pd   -0.01553   -0.00004    0.01597
  5 Pd    0.01911    0.01066    0.05035
  6 Au    0.00066    0.01309    0.00177
  7 Pd    0.00913   -0.00284   -0.00681
  8 Pd   -0.01096    0.00520   -0.02056
  9 Pd    0.00235   -0.00062    0.00010
 10 Pd   -0.00833   -0.00697   -0.02287
 11 Pd    0.01107    0.00344   -0.02923
 12 Pd   -0.00735   -0.00219    0.00862
 13 Pd    0.00350   -0.00609    0.00410
 14 Pd   -0.01509   -0.00465    0.01157
 15 Pd    0.02251   -0.01252   -0.00873
 16 Pd    0.00230    0.00316   -0.01642
 17 Pd    0.00229    0.00658   -0.00227
 18 Pd    0.00209   -0.00529   -0.00222
 19 Pd    0.00337    0.00008   -0.03954
 20 Pd    0.00043   -0.00005   -0.02276
 21 Pd   -0.00242    0.00112   -0.01499
 22 Pd    0.00431    0.00296   -0.00184
 23 Pd   -0.00089    0.00824    0.00085
 24 Pd    0.01717   -0.00689    0.00504
 25 Pd   -0.01522    0.01202   -0.01112
 26 Au   -0.00807    0.00630    0.00503
 27 Au   -0.00010   -0.01902   -0.00062
 28 Pd    0.00113   -0.00224   -0.00024
 29 Au    0.00057    0.00409    0.02078
 30 Au    0.00066   -0.00888   -0.03860
 31 Au    0.00268    0.00245   -0.04240
 32 Au   -0.00471    0.00648    0.00320
 33 Pd    0.00283   -0.00943    0.00256
 34 Pd    0.01180    0.00166    0.01703
 35 Pd   -0.02193   -0.00581    0.04863
 36 Pd   -0.00303   -0.00519    0.00808
 37 Pd   -0.00026    0.00604    0.01659
 38 Au   -0.00217    0.00279    0.00671
 39 Pd   -0.00254    0.00920   -0.01101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005799    0.020683   10.034047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972674    1.990378   10.037520    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987536    2.005093   12.011992    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982762    0.005426   12.005555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995018   -0.012842   13.976108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994391    2.012738   13.968487    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004858    2.017139   16.021462    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989431   -0.019930   16.000180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.016900   -0.030533   18.034075    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982934    1.995704   18.036738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005889    3.989847   10.034293    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.955101    6.025698   10.012450    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994108    6.016637   11.999671    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981441    4.005199   12.003497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983990    4.020772   13.987666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983976    6.010756   14.019042    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996496    6.005837   16.000615    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991151    4.031778   16.013022    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003930    4.052581   18.016991    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972733    6.034359   17.990651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987039    0.039868   10.019880    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.005411    1.988997   10.043819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998192    2.005981   11.998087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993870    0.005447   12.000493    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.991718    0.000273   13.991193    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980206    2.019693   13.974304    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.982206    2.017113   16.034874    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984946   -0.026767   16.024999    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.967897   -0.035966   18.025903    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.004021    2.012824   18.191727    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.981311    3.967493    9.886688    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.027363    6.032784    9.885701    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.993317    6.015448   11.978520    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994179    4.004489   11.978930    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.003978    4.010571   13.999754    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.991231    5.996544   13.991397    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.988284    6.003998   16.009666    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985072    4.029878   16.027031    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.977779    4.058143   18.146366    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.005490    6.003494   18.015596    ( 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 10:01:57  -115.431031  -3.37
iter:   2 10:02:43  -118.346700  -2.66  -2.59
iter:   3 10:03:26  -115.355838  -3.10  -2.00
iter:   4 10:04:12  -115.297948  -3.97  -2.89
iter:   5 10:04:55  -115.294630c -4.75  -3.48
iter:   6 10:05:39  -115.293827c -5.32  -3.57
iter:   7 10:06:24  -115.293370c -5.67  -3.80
iter:   8 10:07:08  -115.293486c -6.07  -3.88
iter:   9 10:07:53  -115.293913c -6.23  -4.05c
iter:  10 10:08:36  -115.293414c -6.51  -4.09c
iter:  11 10:09:20  -115.293674c -6.62  -4.10c
iter:  12 10:10:05  -115.293570c -7.08  -4.34c
iter:  13 10:10:50  -115.293491c -7.09  -4.51c
iter:  14 10:11:32  -115.293463c -7.40c -4.74c

Converged after 14 iterations.

Dipole moment: (-2.972484, 2.386363, -0.009088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -200.970691
Potential:      +29.136327
External:        +0.000000
XC:             +60.604605
Entropy (-ST):   -2.224597
Local:           -2.951406
--------------------------
Free energy:   -116.405761
Extrapolated:  -115.293463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51794    1.42860
  0   299     -0.48412    1.28128
  0   300     -0.44291    1.08283
  0   301     -0.41849    0.96095

  1   298     -0.45379    1.13657
  1   299     -0.43531    1.04499
  1   300     -0.42132    0.97508
  1   301     -0.37101    0.73034


Fermi level: -0.42631

No gap

Forces in eV/Ang:
  0 Pd   -0.00093   -0.00082    0.00527
  1 Pd    0.00265   -0.00163    0.00213
  2 Pd    0.01100    0.00004    0.00673
  3 Pd   -0.00263    0.00786    0.01149
  4 Pd    0.00061   -0.00354    0.00401
  5 Pd    0.00849    0.00041    0.01162
  6 Au    0.00274    0.00430   -0.00122
  7 Pd    0.00422   -0.00412   -0.00131
  8 Pd   -0.00470    0.00423   -0.01342
  9 Pd    0.00051   -0.00191    0.00390
 10 Pd   -0.00495   -0.00310   -0.01447
 11 Pd    0.00668    0.00205   -0.01799
 12 Pd   -0.00180   -0.00612    0.00737
 13 Pd   -0.01156   -0.00728    0.00255
 14 Pd   -0.00452    0.00634    0.00283
 15 Pd    0.00022   -0.00479    0.00267
 16 Pd    0.01047   -0.00603   -0.00245
 17 Pd   -0.00871    0.00902    0.00050
 18 Pd    0.00112    0.00034    0.00378
 19 Pd   -0.00050    0.00054   -0.02113
 20 Pd   -0.00024   -0.00260   -0.02213
 21 Pd   -0.00134    0.00119   -0.02044
 22 Pd   -0.00431   -0.00597   -0.00061
 23 Pd   -0.00060    0.00424   -0.00068
 24 Pd    0.00679    0.00201    0.00415
 25 Pd   -0.00937    0.00374   -0.00152
 26 Au    0.00157   -0.00766    0.00264
 27 Au   -0.00596   -0.00073    0.00047
 28 Pd    0.00222    0.00294    0.00814
 29 Au   -0.00399    0.00131   -0.00079
 30 Au    0.00319   -0.00123   -0.01508
 31 Au   -0.00098   -0.00031   -0.01462
 32 Au    0.00341    0.00351    0.00107
 33 Pd    0.00852   -0.00072    0.00459
 34 Pd    0.00768    0.00221    0.00799
 35 Pd   -0.00765   -0.00961    0.01410
 36 Pd   -0.00463    0.00183    0.01135
 37 Pd    0.00545    0.00822    0.01301
 38 Au    0.00046    0.00032   -0.00488
 39 Pd   -0.00222    0.00415    0.00195

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.910    17.910   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.354    89.354   1.5% ||
Hamiltonian:                                12.952     0.086   0.0% |
 Atomic:                                     1.778     0.893   0.0% |
  XC Correction:                             0.886     0.886   0.0% |
 Calculate atomic Hamiltonians:              7.367     7.367   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.638     3.638   0.1% |
LCAO initialization:                        74.385     0.407   0.0% |
 LCAO eigensolver:                           6.989     0.004   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.479     0.479   0.0% |
  Potential matrix:                          6.367     6.367   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              65.515    65.515   1.1% |
 Set positions (LCAO WFS):                   1.474     0.326   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.823     0.823   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5655.345    33.874   0.6% |
 Davidson:                                4885.808   921.892  15.7% |-----|
  Apply H:                                 485.108   473.012   8.0% |--|
   HMM T:                                   12.096    12.096   0.2% |
  Subspace diag:                           829.306     0.037   0.0% |
   calc_h_matrix:                          613.736   128.803   2.2% ||
    Apply H:                               484.933   470.956   8.0% |--|
     HMM T:                                 13.977    13.977   0.2% |
   diagonalize:                             14.263    14.263   0.2% |
   rotate_psi:                             201.269   201.269   3.4% ||
  calc. matrices:                         1705.681   756.081  12.9% |----|
   Apply H:                                949.600   925.463  15.7% |-----|
    HMM T:                                  24.137    24.137   0.4% |
  diagonalize:                             564.598   564.598   9.6% |---|
  rotate_psi:                              379.224   379.224   6.4% |--|
 Density:                                  456.398     0.008   0.0% |
  Atomic density matrices:                   1.585     1.585   0.0% |
  Mix:                                     185.891   185.891   3.2% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          268.802   268.794   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              260.969     1.784   0.0% |
  Atomic:                                   38.022    20.023   0.3% |
   XC Correction:                           17.998    17.998   0.3% |
  Calculate atomic Hamiltonians:           146.692   146.692   2.5% ||
  Communicate:                               0.345     0.345   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               73.103    73.103   1.2% |
 Orthonormalize:                            18.297     0.003   0.0% |
  calc_s_matrix:                             2.940     2.940   0.0% |
  inverse-cholesky:                          0.292     0.292   0.0% |
  projections:                              10.210    10.210   0.2% |
  rotate_psi_s:                              4.851     4.851   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.741    32.741   0.6% |
-------------------------------------------------------------------
Total:                                              5883.280 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 10:11:47 2023
