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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 08:00:54 2023
Arch:   x86_64
Pid:    84685
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): 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: 186.04 MiB
  Calculator: 459.22 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: 424.65 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 1.00 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: 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdAu      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 Au     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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 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 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 08:02:19  -148.151691
iter:   2 08:02:38  -139.262223  -1.29  -1.21
iter:   3 08:02:57  -151.874648  -1.40  -1.27
iter:   4 08:03:16  -133.423482  -1.38  -1.22
iter:   5 08:03:34  -122.969954  -0.64  -1.34
iter:   6 08:03:52  -117.848072  -1.77  -1.73
iter:   7 08:04:11  -116.277218  -2.29  -1.82
iter:   8 08:04:31  -115.349898  -1.98  -1.89
iter:   9 08:04:50  -116.219227  -2.39  -2.04
iter:  10 08:05:09  -115.029143  -2.67  -2.00
iter:  11 08:05:27  -114.814016  -2.93  -2.21
iter:  12 08:05:45  -114.698220  -3.08  -2.30
iter:  13 08:06:03  -114.632325c -3.26  -2.43
iter:  14 08:06:21  -114.581686c -3.35  -2.49
iter:  15 08:06:40  -114.584909c -3.86  -2.63
iter:  16 08:07:00  -114.688953c -3.69  -2.65
iter:  17 08:07:18  -114.543474c -3.75  -2.50
iter:  18 08:07:37  -114.545290c -4.16  -2.95
iter:  19 08:07:55  -114.542047c -4.39  -3.11
iter:  20 08:08:14  -114.540787c -5.12  -3.31
iter:  21 08:08:33  -114.539154c -4.98  -3.46
iter:  22 08:08:52  -114.539246c -5.40  -3.58
iter:  23 08:09:11  -114.539068c -5.62  -3.66
iter:  24 08:09:31  -114.538917c -6.31  -3.55
iter:  25 08:09:49  -114.538900c -6.17  -3.72
iter:  26 08:10:08  -114.538923c -6.31  -3.76
iter:  27 08:10:26  -114.538952c -6.60  -3.88
iter:  28 08:10:45  -114.538875c -6.19  -4.05c
iter:  29 08:11:05  -114.539032c -6.24  -4.26c
iter:  30 08:11:24  -114.538755c -6.68  -4.32c
iter:  31 08:11:43  -114.538893c -7.08  -4.07c
iter:  32 08:12:01  -114.538905c -7.71c -4.73c

Converged after 32 iterations.

Dipole moment: (-5.181105, -0.000000, -0.041398) |e|*Ang

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

Kinetic:       -177.506018
Potential:      +10.694559
External:        +0.000000
XC:             +56.311174
Entropy (-ST):   -2.165127
Local:           -2.956056
--------------------------
Free energy:   -115.621469
Extrapolated:  -114.538905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.42926    1.18478
  0   299     -0.39211    1.00116
  0   300     -0.36990    0.89053
  0   301     -0.34538    0.77161

  1   298     -0.45997    1.32788
  1   299     -0.44152    1.24326
  1   300     -0.41843    1.13199
  1   301     -0.38757    0.97848


Fermi level: -0.39188

No gap

Forces in eV/Ang:
  0 Pd   -0.12836    0.00000   -0.21019
  1 Pd    0.11417    0.13355   -0.03711
  2 Au   -0.00570    0.16885   -0.31387
  3 Au    0.51474    0.00000   -0.30713
  4 Au   -0.17410    0.00000    0.52424
  5 Pd    0.27094    0.27545    0.26323
  6 Pd    0.11268   -0.01717   -0.02393
  7 Pd    0.28202    0.00000    0.08463
  8 Au   -0.01768    0.00000    0.32445
  9 Pd    0.17893    0.02080   -0.13428
 10 Pd    0.13321    0.00000   -0.16943
 11 Pd    0.11417   -0.13355   -0.03711
 12 Au   -0.00570   -0.16885   -0.31387
 13 Pd    0.24041    0.00000   -0.11326
 14 Pd    0.24780    0.00000    0.25171
 15 Pd    0.27094   -0.27545    0.26323
 16 Pd    0.11268    0.01717   -0.02393
 17 Pd    0.16000    0.00000   -0.04628
 18 Au    0.18836    0.00000    0.46704
 19 Pd    0.17893   -0.02080   -0.13428
 20 Pd    0.13398    0.00000    0.07669
 21 Pd   -0.11346   -0.14087   -0.03223
 22 Pd    0.00242   -0.00484   -0.08945
 23 Pd   -0.36645    0.00000   -0.23690
 24 Pd    0.14391    0.00000    0.14517
 25 Pd   -0.26421   -0.12701    0.12113
 26 Pd   -0.12824   -0.13118    0.05548
 27 Pd   -0.27442    0.00000    0.07910
 28 Pd    0.01561    0.00000   -0.22292
 29 Pd   -0.16315   -0.12499   -0.00906
 30 Pd   -0.14495    0.00000    0.10729
 31 Pd   -0.11346    0.14087   -0.03223
 32 Pd    0.00242    0.00484   -0.08945
 33 Au   -0.33266    0.00000   -0.16863
 34 Pd   -0.26892    0.00000    0.01781
 35 Pd   -0.26421    0.12701    0.12113
 36 Pd   -0.12824    0.13118    0.05548
 37 Au   -0.21378    0.00000   -0.03657
 38 Pd   -0.13651    0.00000   -0.12054
 39 Pd   -0.16315    0.12499   -0.00906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975373    0.000000    9.978981    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005073    2.018803    9.996289    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.987639    2.022333   11.974061    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.045131    0.000000   11.974734    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970799    0.000000   14.063319    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020751    2.032992   14.037218    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999477    2.003731   16.013949    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021859    0.000000   16.024805    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986441    0.000000   18.054235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011550    2.007528   18.008362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001530    4.010895    9.983057    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005073    6.002987    9.996289    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987639    5.999457   11.974061    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017698    4.010895   11.994121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.012990    4.010895   14.036066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020751    5.988797   14.037218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999477    6.018059   16.013949    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009657    4.010895   16.011714    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.007045    4.010895   18.068493    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011550    6.014262   18.008362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.012502    0.000000   10.007669    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971416    1.991360    9.996777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999346    2.004963   11.996502    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.946116    0.000000   11.981757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013495    0.000000   14.025411    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.956341    1.992746   14.023008    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986280    1.992330   16.021890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.955320    0.000000   16.024252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000665    0.000000   17.999498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.966447    1.992948   18.020883    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984609    4.010895   10.010729    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971416    6.030429    9.996777    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999346    6.016826   11.996502    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.949496    4.010895   11.988584    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.972212    4.010895   14.012676    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.956341    6.029044   14.023008    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986280    6.029460   16.021890    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.961383    4.010895   16.012686    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.985453    4.010895   18.009736    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.966447    6.028842   18.020883    ( 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 08:12:29  -119.077269  -1.46
iter:   2 08:12:49  -125.410422  -1.71  -1.93
iter:   3 08:13:09  -117.404918  -2.01  -1.71
iter:   4 08:13:29  -114.982683  -2.69  -2.02
iter:   5 08:13:49  -114.889429  -3.01  -2.46
iter:   6 08:14:09  -114.778391c -3.29  -2.50
iter:   7 08:14:28  -114.717755c -3.32  -2.64
iter:   8 08:14:47  -114.705472c -3.94  -2.87
iter:   9 08:15:06  -114.708433c -4.47  -3.01
iter:  10 08:15:25  -114.701356c -4.90  -3.02
iter:  11 08:15:45  -114.700173c -4.69  -3.11
iter:  12 08:16:05  -114.699567c -4.74  -3.26
iter:  13 08:16:25  -114.699311c -5.24  -3.35
iter:  14 08:16:44  -114.699288c -5.25  -3.49
iter:  15 08:17:03  -114.698849c -5.33  -3.64
iter:  16 08:17:22  -114.699877c -5.44  -3.79
iter:  17 08:17:42  -114.698368c -6.17  -3.64
iter:  18 08:18:02  -114.698454c -6.25  -3.93
iter:  19 08:18:21  -114.698343c -6.25  -3.99
iter:  20 08:18:41  -114.698282c -6.44  -4.15c
iter:  21 08:19:00  -114.698315c -6.93  -4.31c
iter:  22 08:19:19  -114.698266c -7.07  -4.39c
iter:  23 08:19:39  -114.698404c -7.32  -4.45c
iter:  24 08:19:59  -114.698279c -7.13  -4.42c
iter:  25 08:20:19  -114.698325c -7.26  -4.58c
iter:  26 08:20:38  -114.698331c -7.61c -4.75c

Converged after 26 iterations.

Dipole moment: (-7.984324, -0.000000, -0.042958) |e|*Ang

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

Kinetic:       -183.985639
Potential:      +16.355673
External:        +0.000000
XC:             +56.999668
Entropy (-ST):   -2.174244
Local:           -2.980911
--------------------------
Free energy:   -115.785453
Extrapolated:  -114.698331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43561    1.19953
  0   299     -0.39321    0.99024
  0   300     -0.37714    0.91014
  0   301     -0.34118    0.73647

  1   298     -0.46985    1.35699
  1   299     -0.43541    1.19856
  1   300     -0.41821    1.11472
  1   301     -0.39023    0.97536


Fermi level: -0.39516

No gap

Forces in eV/Ang:
  0 Pd   -0.02608    0.00000   -0.07509
  1 Pd    0.07718    0.06902   -0.10695
  2 Au    0.03655   -0.10355    0.10671
  3 Au   -0.16999    0.00000    0.14890
  4 Au    0.12497    0.00000   -0.22197
  5 Pd    0.00107   -0.07142   -0.06333
  6 Pd   -0.00006    0.06327    0.16401
  7 Pd    0.00049    0.00000    0.04370
  8 Au    0.01025    0.00000    0.13126
  9 Pd    0.08370    0.00559   -0.04758
 10 Pd    0.04055    0.00000   -0.17086
 11 Pd    0.07718   -0.06902   -0.10695
 12 Au    0.03655    0.10355    0.10671
 13 Pd    0.03017    0.00000   -0.01498
 14 Pd   -0.03885    0.00000   -0.03520
 15 Pd    0.00107    0.07142   -0.06333
 16 Pd   -0.00006   -0.06327    0.16401
 17 Pd   -0.00055    0.00000    0.14997
 18 Au    0.03405    0.00000    0.16719
 19 Pd    0.08370   -0.00559   -0.04758
 20 Pd    0.09570    0.00000   -0.17537
 21 Pd   -0.08122   -0.05062   -0.10047
 22 Pd    0.00076    0.02302    0.00828
 23 Pd    0.05711    0.00000    0.02643
 24 Pd   -0.03960    0.00000   -0.00566
 25 Pd   -0.04205    0.03042   -0.04556
 26 Pd   -0.00188    0.00304    0.04687
 27 Pd   -0.03593    0.00000    0.16095
 28 Pd    0.00063    0.00000    0.00136
 29 Pd   -0.06372   -0.02141   -0.03444
 30 Pd   -0.08452    0.00000   -0.07809
 31 Pd   -0.08122    0.05062   -0.10047
 32 Pd    0.00076   -0.02302    0.00828
 33 Au    0.00313    0.00000    0.06215
 34 Pd    0.01241    0.00000   -0.00571
 35 Pd   -0.04205   -0.03042   -0.04556
 36 Pd   -0.00188   -0.00304    0.04687
 37 Au    0.03571    0.00000    0.07709
 38 Pd   -0.06474    0.00000   -0.03406
 39 Pd   -0.06372    0.02141   -0.03444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970909    0.000000    9.968566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014221    2.027463    9.985467    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.991057    2.014987   11.979491    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.036705    0.000000   11.984313    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.980119    0.000000   14.050055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.024998    2.030358   14.035173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001195    2.009535   16.029309    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.026219    0.000000   16.030290    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987153    0.000000   18.071783    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.022312    2.008382   18.001745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007456    4.010895    9.964083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014221    5.994326    9.985467    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991057    6.006803   11.979491    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.024268    4.010895   11.990952    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013055    4.010895   14.036541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.024998    5.991432   14.035173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001195    6.012255   16.029309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012052    4.010895   16.025386    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.013191    4.010895   18.091668    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.022312    6.013408   18.001745    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.023728    0.000000    9.992027    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.961893    1.984351    9.986651    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999456    2.007096   11.995928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.945987    0.000000   11.980667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011899    0.000000   14.027090    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.948268    1.993720   14.020492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984137    1.990615   16.027232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.947677    0.000000   16.040895    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000964    0.000000   17.996218    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.957841    1.988983   18.017443    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.974287    4.010895   10.004883    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.961893    6.037438    9.986651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999456    6.014693   11.995928    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.944707    4.010895   11.991964    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.969288    4.010895   14.012401    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.948268    6.028070   14.020492    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984137    6.031175   16.027232    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.961538    4.010895   16.019518    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.977157    4.010895   18.004626    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957841    6.032806   18.017443    ( 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 08:21:07  -116.692362  -2.34
iter:   2 08:21:25  -137.218060  -1.60  -2.04
iter:   3 08:21:46  -116.540182  -2.14  -1.57
iter:   4 08:22:05  -114.847658  -2.67  -2.19
iter:   5 08:22:25  -114.754555  -3.42  -2.74
iter:   6 08:22:45  -114.749438c -3.86  -2.97
iter:   7 08:23:05  -114.738229c -4.51  -2.98
iter:   8 08:23:23  -114.732100c -4.71  -3.13
iter:   9 08:23:42  -114.729982c -4.77  -3.31
iter:  10 08:24:01  -114.729184c -5.42  -3.49
iter:  11 08:24:22  -114.728545c -5.37  -3.57
iter:  12 08:24:42  -114.729174c -5.83  -3.75
iter:  13 08:25:01  -114.728537c -5.81  -3.76
iter:  14 08:25:20  -114.728488c -6.11  -3.67
iter:  15 08:25:39  -114.728355c -6.12  -3.97
iter:  16 08:25:58  -114.728385c -6.37  -4.08c
iter:  17 08:26:18  -114.728256c -6.55  -4.13c
iter:  18 08:26:38  -114.728056c -6.75  -4.16c
iter:  19 08:26:58  -114.728139c -7.21  -4.36c
iter:  20 08:27:18  -114.727897c -6.76  -4.31c
iter:  21 08:27:37  -114.727954c -7.43c -4.45c

Converged after 21 iterations.

Dipole moment: (-8.781856, -0.000000, -0.046029) |e|*Ang

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

Kinetic:       -186.878862
Potential:      +18.719075
External:        +0.000000
XC:             +57.504812
Entropy (-ST):   -2.173465
Local:           -2.986246
--------------------------
Free energy:   -115.814686
Extrapolated:  -114.727954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43811    1.20674
  0   299     -0.39230    0.98073
  0   300     -0.38034    0.92107
  0   301     -0.34110    0.73144

  1   298     -0.47316    1.36704
  1   299     -0.43685    1.20068
  1   300     -0.42027    1.11999
  1   301     -0.38909    0.96465


Fermi level: -0.39616

No gap

Forces in eV/Ang:
  0 Pd    0.00977    0.00000   -0.02717
  1 Pd    0.03220   -0.00594   -0.03601
  2 Au   -0.01302    0.02851   -0.03610
  3 Au   -0.00839    0.00000   -0.07262
  4 Au   -0.01736    0.00000    0.05132
  5 Pd   -0.02380   -0.01498    0.00478
  6 Pd   -0.02099   -0.01130    0.06166
  7 Pd   -0.09444    0.00000    0.00172
  8 Au    0.02658    0.00000    0.07036
  9 Pd    0.03218   -0.01883    0.01258
 10 Pd   -0.00996    0.00000   -0.01934
 11 Pd    0.03220    0.00594   -0.03601
 12 Au   -0.01302   -0.02851   -0.03610
 13 Pd   -0.06142    0.00000   -0.00221
 14 Pd   -0.02056    0.00000   -0.01293
 15 Pd   -0.02380    0.01498    0.00478
 16 Pd   -0.02099    0.01130    0.06166
 17 Pd   -0.04710    0.00000    0.01732
 18 Au   -0.00664    0.00000    0.11852
 19 Pd    0.03218    0.01883    0.01258
 20 Pd   -0.01751    0.00000   -0.06484
 21 Pd   -0.02214    0.00955   -0.02644
 22 Pd   -0.01662   -0.03507   -0.02931
 23 Pd    0.03224    0.00000    0.01967
 24 Pd   -0.00919    0.00000   -0.00864
 25 Pd    0.02572   -0.00714    0.02581
 26 Pd    0.02173    0.03124   -0.03163
 27 Pd    0.10660    0.00000   -0.01871
 28 Pd   -0.02242    0.00000    0.06923
 29 Pd   -0.02487    0.01648    0.00183
 30 Pd   -0.00150    0.00000   -0.06546
 31 Pd   -0.02214   -0.00955   -0.02644
 32 Pd   -0.01662    0.03507   -0.02931
 33 Au    0.10359    0.00000   -0.06287
 34 Pd    0.00790    0.00000    0.04405
 35 Pd    0.02572    0.00714    0.02581
 36 Pd    0.02173   -0.03124   -0.03163
 37 Au    0.05669    0.00000    0.04318
 38 Pd   -0.00427    0.00000    0.01463
 39 Pd   -0.02487   -0.01648    0.00183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970576    0.000000    9.962511    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.020343    2.029358    9.978584    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990572    2.016299   11.976641    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.034207    0.000000   11.978654    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.980541    0.000000   14.052706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023950    2.028398   14.035491    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999547    2.009869   16.040115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017586    0.000000   16.032083    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.990195    0.000000   18.084599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.028960    2.006608   18.001123    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008173    4.010895    9.956603    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020343    5.992431    9.978584    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990572    6.005490   11.976641    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019746    4.010895   11.989698    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011189    4.010895   14.035616    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023950    5.993392   14.035491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999547    6.011920   16.040115    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007832    4.010895   16.030911    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.014401    4.010895   18.111411    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.028960    6.015182   18.001123    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.025071    0.000000    9.980873    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.956757    1.983285    9.980996    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997694    2.003881   11.992483    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.948936    0.000000   11.982173    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010668    0.000000   14.026810    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.948492    1.993040   14.022762    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985728    1.993345   16.025344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.956742    0.000000   16.043506    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998645    0.000000   18.002502    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.952592    1.989516   18.016693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.971120    4.010895    9.996366    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.956757    6.038504    9.980996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997694    6.017909   11.992483    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.954144    4.010895   11.985861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.968980    4.010895   14.017109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.948492    6.028749   14.022762    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985728    6.028444   16.025344    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.967413    4.010895   16.025991    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.974254    4.010895   18.004653    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.952592    6.032274   18.016693    ( 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 08:28:04  -115.281731  -2.78
iter:   2 08:28:23  -119.866342  -2.29  -2.34
iter:   3 08:28:43  -115.113822  -2.67  -1.90
iter:   4 08:29:02  -114.766182  -3.41  -2.47
iter:   5 08:29:22  -114.746794  -4.12  -3.00
iter:   6 08:29:41  -114.743167c -4.64  -3.26
iter:   7 08:30:00  -114.741817c -5.22  -3.46
iter:   8 08:30:19  -114.741200c -5.22  -3.58
iter:   9 08:30:38  -114.740883c -5.75  -3.72
iter:  10 08:30:57  -114.741601c -5.79  -3.85
iter:  11 08:31:17  -114.740790c -6.25  -3.84
iter:  12 08:31:36  -114.740742c -6.39  -4.08c
iter:  13 08:31:55  -114.740967c -6.56  -4.18c
iter:  14 08:32:14  -114.740703c -6.79  -4.21c
iter:  15 08:32:33  -114.740728c -6.73  -4.35c
iter:  16 08:32:52  -114.740663c -7.13  -4.47c
iter:  17 08:33:11  -114.740791c -6.94  -4.55c
iter:  18 08:33:31  -114.740634c -7.56c -4.51c

Converged after 18 iterations.

Dipole moment: (-8.747348, -0.000000, -0.048167) |e|*Ang

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

Kinetic:       -189.626458
Potential:      +21.007846
External:        +0.000000
XC:             +57.949981
Entropy (-ST):   -2.171422
Local:           -2.986292
--------------------------
Free energy:   -115.826345
Extrapolated:  -114.740634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44144    1.20995
  0   299     -0.39423    0.97708
  0   300     -0.38464    0.92924
  0   301     -0.34318    0.72878

  1   298     -0.47651    1.37005
  1   299     -0.44230    1.21408
  1   300     -0.42398    1.12518
  1   301     -0.38983    0.95509


Fermi level: -0.39882

No gap

Forces in eV/Ang:
  0 Pd    0.00526    0.00000   -0.01441
  1 Pd    0.00488   -0.01245   -0.02372
  2 Au   -0.00001   -0.00068   -0.05008
  3 Au   -0.00479    0.00000   -0.07093
  4 Au   -0.01307    0.00000    0.02624
  5 Pd   -0.02716   -0.00020    0.00940
  6 Pd   -0.00549    0.00113    0.03548
  7 Pd   -0.02319    0.00000    0.00811
  8 Au    0.00995    0.00000    0.06374
  9 Pd    0.01501   -0.01258    0.03056
 10 Pd   -0.00062    0.00000   -0.02154
 11 Pd    0.00488    0.01245   -0.02372
 12 Au   -0.00001    0.00068   -0.05008
 13 Pd   -0.01314    0.00000   -0.00512
 14 Pd   -0.00687    0.00000    0.01598
 15 Pd   -0.02716    0.00020    0.00940
 16 Pd   -0.00549   -0.00113    0.03548
 17 Pd   -0.05537    0.00000   -0.00406
 18 Au    0.00128    0.00000    0.08371
 19 Pd    0.01501    0.01258    0.03056
 20 Pd   -0.02056    0.00000   -0.03345
 21 Pd   -0.00601    0.00753   -0.01456
 22 Pd    0.00866    0.00886   -0.01499
 23 Pd    0.01261    0.00000   -0.01009
 24 Pd   -0.00742    0.00000    0.00778
 25 Pd    0.02214    0.00944    0.00987
 26 Pd    0.01042   -0.01129   -0.02108
 27 Pd    0.03432    0.00000    0.00032
 28 Pd   -0.00712    0.00000    0.02191
 29 Pd   -0.01634    0.00456    0.02898
 30 Pd    0.02313    0.00000   -0.02023
 31 Pd   -0.00601   -0.00753   -0.01456
 32 Pd    0.00866   -0.00886   -0.01499
 33 Au   -0.01708    0.00000   -0.03995
 34 Pd    0.02209    0.00000   -0.01414
 35 Pd    0.02214   -0.00944    0.00987
 36 Pd    0.01042    0.01129   -0.02108
 37 Au    0.04443    0.00000    0.01919
 38 Pd    0.00982    0.00000    0.02453
 39 Pd   -0.01634   -0.00456    0.02898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970291    0.000000    9.957341    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.025572    2.030976    9.972705    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990157    2.017420   11.974207    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.032075    0.000000   11.973821    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.980902    0.000000   14.054970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023056    2.026724   14.035763    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998140    2.010154   16.049344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010212    0.000000   16.033614    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.992792    0.000000   18.095544    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.034637    2.005092   18.000591    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008786    4.010895    9.950215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025572    5.990813    9.972705    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990157    6.004370   11.974207    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.015884    4.010895   11.988627    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009595    4.010895   14.034826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023056    5.995066   14.035763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998140    6.011635   16.049344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004228    4.010895   16.035630    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.015435    4.010895   18.128271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.034637    6.016697   18.000591    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.026219    0.000000    9.971347    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.952370    1.982375    9.976167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996189    2.001135   11.989542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.951454    0.000000   11.983460    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.009617    0.000000   14.026571    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.948683    1.992460   14.024700    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987086    1.995677   16.023731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.964484    0.000000   16.045736    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996664    0.000000   18.007868    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.948108    1.989970   18.016053    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.968416    4.010895    9.989093    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.952370    6.039415    9.976167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996189    6.020655   11.989542    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.962204    4.010895   11.980648    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.968717    4.010895   14.021130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.948683    6.029330   14.024700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987086    6.026112   16.023731    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.972431    4.010895   16.031519    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.971775    4.010895   18.004676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.948108    6.031819   18.016053    ( 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 08:33:59  -115.016825  -2.96
iter:   2 08:34:19  -116.343455  -2.73  -2.49
iter:   3 08:34:37  -115.120493  -2.98  -2.13
iter:   4 08:34:58  -114.753589  -3.76  -2.45
iter:   5 08:35:17  -114.748526  -4.42  -3.27
iter:   6 08:35:37  -114.746517c -4.86  -3.36
iter:   7 08:35:56  -114.745262c -5.34  -3.58
iter:   8 08:36:15  -114.745222c -5.63  -3.71
iter:   9 08:36:34  -114.744726c -6.03  -3.79
iter:  10 08:36:52  -114.745157c -6.10  -3.87
iter:  11 08:37:11  -114.744938c -6.18  -4.02c
iter:  12 08:37:31  -114.744866c -6.70  -4.13c
iter:  13 08:37:51  -114.744860c -6.77  -4.23c
iter:  14 08:38:10  -114.744757c -6.79  -4.37c
iter:  15 08:38:30  -114.744861c -6.85  -4.46c
iter:  16 08:38:48  -114.744725c -7.45c -4.43c

Converged after 16 iterations.

Dipole moment: (-8.724569, -0.000000, -0.048895) |e|*Ang

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

Kinetic:       -191.773245
Potential:      +22.780228
External:        +0.000000
XC:             +58.328435
Entropy (-ST):   -2.169577
Local:           -2.995353
--------------------------
Free energy:   -115.829513
Extrapolated:  -114.744725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44515    1.21323
  0   299     -0.39680    0.97479
  0   300     -0.38884    0.93507
  0   301     -0.34595    0.72759

  1   298     -0.48018    1.37281
  1   299     -0.44771    1.22538
  1   300     -0.42796    1.12985
  1   301     -0.39126    0.94717


Fermi level: -0.40184

No gap

Forces in eV/Ang:
  0 Pd    0.00361    0.00000   -0.00272
  1 Pd   -0.02222   -0.02160   -0.01211
  2 Au    0.01114   -0.02637   -0.06101
  3 Au   -0.00220    0.00000   -0.06894
  4 Au   -0.01091    0.00000    0.00392
  5 Pd   -0.03078    0.01358    0.01103
  6 Pd    0.00791    0.00783    0.00259
  7 Pd    0.03600    0.00000    0.00926
  8 Au   -0.00318    0.00000    0.05769
  9 Pd   -0.00346   -0.00867    0.04531
 10 Pd    0.00483    0.00000   -0.02191
 11 Pd   -0.02222    0.02160   -0.01211
 12 Au    0.01114    0.02637   -0.06101
 13 Pd    0.02716    0.00000   -0.00459
 14 Pd    0.00619    0.00000    0.03726
 15 Pd   -0.03078   -0.01358    0.01103
 16 Pd    0.00791   -0.00783    0.00259
 17 Pd   -0.05924    0.00000   -0.03118
 18 Au    0.00643    0.00000    0.05338
 19 Pd   -0.00346    0.00867    0.04531
 20 Pd   -0.02714    0.00000   -0.00586
 21 Pd    0.01095    0.00896   -0.00449
 22 Pd    0.02952    0.04459    0.00031
 23 Pd   -0.00334    0.00000   -0.03297
 24 Pd   -0.00446    0.00000    0.01877
 25 Pd    0.02166    0.02149   -0.00575
 26 Pd    0.00027   -0.04579   -0.01513
 27 Pd   -0.02555    0.00000    0.00837
 28 Pd    0.00684    0.00000   -0.01630
 29 Pd   -0.00660   -0.00514    0.05140
 30 Pd    0.04776    0.00000    0.01597
 31 Pd    0.01095   -0.00896   -0.00449
 32 Pd    0.02952   -0.04459    0.00031
 33 Au   -0.11654    0.00000   -0.02166
 34 Pd    0.03210    0.00000   -0.06341
 35 Pd    0.02166   -0.02149   -0.00575
 36 Pd    0.00027    0.04579   -0.01513
 37 Au    0.03170    0.00000   -0.00403
 38 Pd    0.02495    0.00000    0.03366
 39 Pd   -0.00660    0.00514    0.05140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970430    0.000000    9.954094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.026451    2.029933    9.968057    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.991112    2.015171   11.967302    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.030182    0.000000   11.964961    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.980401    0.000000   14.055912    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019560    2.026905   14.036777    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998131    2.011242   16.055048    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009670    0.000000   16.035450    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.993922    0.000000   18.107388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.037587    2.003443   18.004578    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009680    4.010895    9.944183    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026451    5.991856    9.968057    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991112    6.006618   11.967302    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016475    4.010895   11.987573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009196    4.010895   14.037882    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019560    5.994885   14.036777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998131    6.010548   16.055048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996514    4.010895   16.035582    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.016689    4.010895   18.142987    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.037587    6.018346   18.004578    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.024456    0.000000    9.965126    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.950844    1.982628    9.972844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998235    2.004028   11.988009    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.952694    0.000000   11.981063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.008490    0.000000   14.028228    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.950802    1.994324   14.025057    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987859    1.992530   16.021511    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.966141    0.000000   16.048186    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996252    0.000000   18.009229    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.944884    1.989675   18.020593    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.971364    4.010895    9.986471    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.950844    6.039162    9.972844    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998235    6.017761   11.988009    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.955331    4.010895   11.975912    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971750    4.010895   14.017150    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.950802    6.027465   14.025057    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987859    6.029260   16.021511    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.978346    4.010895   16.034341    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.972688    4.010895   18.007872    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.944884    6.032114   18.020593    ( 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 08:39:17  -114.975396  -3.08
iter:   2 08:39:37  -116.626699  -2.73  -2.48
iter:   3 08:39:57  -114.991806  -2.97  -2.12
iter:   4 08:40:16  -114.761415  -3.88  -2.52
iter:   5 08:40:35  -114.753128c -4.54  -3.25
iter:   6 08:40:54  -114.751105c -5.00  -3.30
iter:   7 08:41:13  -114.750160c -5.24  -3.64
iter:   8 08:41:33  -114.750015c -5.84  -3.79
iter:   9 08:41:53  -114.750816c -5.95  -3.88
iter:  10 08:42:12  -114.749919c -6.25  -3.86
iter:  11 08:42:31  -114.750030c -6.40  -3.96
iter:  12 08:42:50  -114.750039c -6.96  -4.25c
iter:  13 08:43:09  -114.749872c -6.59  -4.30c
iter:  14 08:43:29  -114.749924c -7.11  -4.50c
iter:  15 08:43:48  -114.749779c -7.38  -4.57c
iter:  16 08:44:07  -114.749894c -7.80c -4.53c

Converged after 16 iterations.

Dipole moment: (-8.690228, -0.000000, -0.050790) |e|*Ang

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

Kinetic:       -193.967179
Potential:      +24.615621
External:        +0.000000
XC:             +58.691413
Entropy (-ST):   -2.169076
Local:           -3.005211
--------------------------
Free energy:   -115.834432
Extrapolated:  -114.749894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44727    1.21646
  0   299     -0.39933    0.98022
  0   300     -0.39168    0.94203
  0   301     -0.34673    0.72453

  1   298     -0.48247    1.37646
  1   299     -0.44963    1.22768
  1   300     -0.42989    1.13226
  1   301     -0.39173    0.94228


Fermi level: -0.40328

No gap

Forces in eV/Ang:
  0 Pd   -0.00762    0.00000   -0.02561
  1 Pd   -0.01080   -0.00405   -0.01394
  2 Au   -0.00794    0.01477   -0.02351
  3 Au    0.03977    0.00000   -0.00669
  4 Au   -0.00614    0.00000   -0.00406
  5 Pd   -0.01089    0.00564   -0.00812
  6 Pd    0.00492   -0.01435    0.01814
  7 Pd    0.01285    0.00000    0.01464
  8 Au   -0.00949    0.00000    0.02395
  9 Pd   -0.00616    0.00453    0.03199
 10 Pd    0.00111    0.00000   -0.00474
 11 Pd   -0.01080    0.00405   -0.01394
 12 Au   -0.00794   -0.01477   -0.02351
 13 Pd    0.00955    0.00000   -0.01206
 14 Pd   -0.00682    0.00000   -0.02261
 15 Pd   -0.01089   -0.00564   -0.00812
 16 Pd    0.00492    0.01435    0.01814
 17 Pd    0.00704    0.00000    0.00317
 18 Au    0.00717    0.00000    0.02293
 19 Pd   -0.00616   -0.00453    0.03199
 20 Pd   -0.01135    0.00000    0.00873
 21 Pd    0.01198    0.00094   -0.01034
 22 Pd   -0.00592   -0.00837    0.00622
 23 Pd   -0.02389    0.00000   -0.02181
 24 Pd   -0.00467    0.00000   -0.02213
 25 Pd    0.02255    0.00728   -0.01213
 26 Pd   -0.00397    0.00345   -0.00186
 27 Pd   -0.00845    0.00000    0.01369
 28 Pd    0.00953    0.00000   -0.01327
 29 Pd    0.00229   -0.00297    0.04064
 30 Pd    0.01544    0.00000   -0.00292
 31 Pd    0.01198   -0.00094   -0.01034
 32 Pd   -0.00592    0.00837    0.00622
 33 Au   -0.01032    0.00000   -0.00024
 34 Pd   -0.00126    0.00000   -0.00211
 35 Pd    0.02255   -0.00728   -0.01213
 36 Pd   -0.00397   -0.00345   -0.00186
 37 Au   -0.01734    0.00000    0.01230
 38 Pd    0.01410    0.00000   -0.00548
 39 Pd    0.00229    0.00297    0.04064

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     8.102     7.991   0.3% |
 Symmetrize density:                         0.110     0.110   0.0% |
Forces:                                     36.470    36.470   1.4% ||
Hamiltonian:                                 6.060     0.053   0.0% |
 Atomic:                                     0.970     0.303   0.0% |
  XC Correction:                             0.667     0.667   0.0% |
 Calculate atomic Hamiltonians:              2.798     2.798   0.1% |
 Communicate:                                0.295     0.295   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.024     0.024   0.0% |
 XC 3D grid:                                 1.918     1.918   0.1% |
LCAO initialization:                        60.933     0.308   0.0% |
 LCAO eigensolver:                           7.270     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.992     6.992   0.3% |
  Orbital Layouts:                           0.219     0.219   0.0% |
  Potential matrix:                          0.037     0.037   0.0% |
  Sum over cells:                            0.020     0.020   0.0% |
 LCAO to grid:                              51.938    51.938   2.0% ||
 Set positions (LCAO WFS):                   1.417     1.250   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.102     0.102   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.623     0.623   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                                2469.593    13.209   0.5% |
 Davidson:                                2132.274   381.802  14.7% |-----|
  Apply H:                                 193.907   189.568   7.3% |--|
   HMM T:                                    4.339     4.339   0.2% |
  Subspace diag:                           346.019     0.021   0.0% |
   calc_h_matrix:                          249.976    56.740   2.2% ||
    Apply H:                               193.236   188.765   7.3% |--|
     HMM T:                                  4.470     4.470   0.2% |
   diagonalize:                             15.104    15.104   0.6% |
   rotate_psi:                              80.918    80.918   3.1% ||
  calc. matrices:                          735.093   352.190  13.5% |----|
   Apply H:                                382.904   374.203  14.4% |-----|
    HMM T:                                   8.701     8.701   0.3% |
  diagonalize:                             325.431   325.431  12.5% |----|
  rotate_psi:                              150.021   150.021   5.8% |-|
 Density:                                  194.678     0.005   0.0% |
  Atomic density matrices:                   0.989     0.989   0.0% |
  Mix:                                      84.529    84.529   3.3% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          109.057   106.585   4.1% |-|
   Symmetrize density:                       2.473     2.473   0.1% |
 Hamiltonian:                              121.715     1.062   0.0% |
  Atomic:                                   19.089     5.296   0.2% |
   XC Correction:                           13.793    13.793   0.5% |
  Calculate atomic Hamiltonians:            59.970    59.970   2.3% ||
  Communicate:                               5.146     5.146   0.2% |
  Poisson:                                   0.451     0.451   0.0% |
  XC 3D grid:                               35.997    35.997   1.4% ||
 Orthonormalize:                             7.716     0.002   0.0% |
  calc_s_matrix:                             1.267     1.267   0.0% |
  inverse-cholesky:                          0.383     0.383   0.0% |
  projections:                               4.255     4.255   0.2% |
  rotate_psi_s:                              1.809     1.809   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      18.015    18.015   0.7% |
-------------------------------------------------------------------
Total:                                              2599.801 100.0%

Memory usage: 636.56 MiB
Date: Mon Mar 27 08:44:14 2023
