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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 09:57:05 2023
Arch:   x86_64
Pid:    364
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: -9041063.528220

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: 184.45 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:59:49  -152.544297
iter:   2 10:00:53  -143.591260  -1.27  -1.20
iter:   3 10:01:55  -157.508850  -1.41  -1.27
iter:   4 10:02:58  -135.929549  -1.48  -1.21
iter:   5 10:04:00  -125.291192  -0.69  -1.33
iter:   6 10:05:00  -121.466366  -1.72  -1.68
iter:   7 10:06:02  -120.079333  -2.20  -1.78
iter:   8 10:07:04  -118.729705  -2.04  -1.86
iter:   9 10:08:07  -118.207879  -2.52  -1.98
iter:  10 10:09:09  -117.963302  -2.68  -2.07
iter:  11 10:10:10  -117.806540  -2.93  -2.14
iter:  12 10:11:11  -117.636681  -2.98  -2.17
iter:  13 10:12:15  -117.561464c -3.13  -2.24
iter:  14 10:13:17  -117.576077c -3.49  -2.31
iter:  15 10:14:21  -117.530448c -3.40  -2.35
iter:  16 10:15:22  -117.495241c -3.47  -2.47
iter:  17 10:16:26  -117.502357c -3.77  -2.58
iter:  18 10:17:28  -117.505530c -3.99  -2.65
iter:  19 10:18:31  -117.471569c -3.94  -2.64
iter:  20 10:19:34  -117.469715c -4.31  -2.81
iter:  21 10:20:37  -117.464264c -4.05  -2.88
iter:  22 10:21:39  -117.458937c -4.45  -3.07
iter:  23 10:22:42  -117.458671c -5.31  -3.19
iter:  24 10:23:44  -117.467244c -4.77  -3.24
iter:  25 10:24:46  -117.456787c -4.93  -3.15
iter:  26 10:25:49  -117.456934c -5.73  -3.60
iter:  27 10:26:53  -117.456800c -5.63  -3.75
iter:  28 10:27:54  -117.456895c -6.01  -3.94
iter:  29 10:28:55  -117.456803c -6.60  -4.16c
iter:  30 10:29:58  -117.456783c -6.90  -4.24c
iter:  31 10:30:59  -117.456871c -7.39  -4.39c
iter:  32 10:32:03  -117.456804c -7.72c -4.48c

Converged after 32 iterations.

Dipole moment: (-5.259563, -0.062327, 0.037753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -185.684864
Potential:      +15.534995
External:        +0.000000
XC:             +56.653805
Entropy (-ST):   -2.211438
Local:           -2.855021
--------------------------
Free energy:   -118.562523
Extrapolated:  -117.456804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35003    1.42632
  0   304     -0.31177    1.25810
  0   305     -0.28413    1.12523
  0   306     -0.27236    1.06692

  1   303     -0.29779    1.19180
  1   304     -0.29262    1.16676
  1   305     -0.28516    1.13030
  1   306     -0.25795    0.99499


Fermi level: -0.25895

No gap

Forces in eV/Ang:
  0 Pd    0.03033   -0.22162   -0.10849
  1 Au    0.18307   -0.01120   -0.48295
  2 Au    0.11136    0.16548   -0.12117
  3 Pd    0.11882   -0.27784   -0.19707
  4 Au    0.17746   -0.17062    0.34916
  5 Pd    0.13304    0.28384    0.17305
  6 Pd   -0.04254    0.07756    0.17507
  7 Pd    0.00307    0.12587    0.30674
  8 Pd   -0.03161    0.19871   -0.14053
  9 Pd    0.00363   -0.13609   -0.06087
 10 Pd    0.02987    0.21432   -0.05597
 11 Pd   -0.00948   -0.00070    0.25801
 12 Pd    0.23460   -0.11317   -0.19183
 13 Pd    0.11368    0.27228    0.01775
 14 Pd    0.14919    0.13317    0.26993
 15 Pd   -0.00344   -0.29642   -0.03196
 16 Pd   -0.01998   -0.06918   -0.12391
 17 Pd   -0.00235   -0.16231   -0.18500
 18 Pd   -0.13256   -0.19916    0.00566
 19 Au   -0.00207    0.30612    0.42135
 20 Au   -0.00134   -0.11350   -0.46859
 21 Pd   -0.02916   -0.08680    0.02167
 22 Pd   -0.12615    0.00234   -0.16376
 23 Pd   -0.07412    0.11389   -0.08267
 24 Au   -0.17714   -0.17093   -0.49292
 25 Au   -0.17668    0.00385    0.15822
 26 Pd   -0.12206    0.28365    0.43568
 27 Pd    0.03690    0.06781    0.15070
 28 Pd    0.00027    0.14976    0.23169
 29 Pd    0.03414    0.20722   -0.13286
 30 Pd   -0.00312   -0.01379   -0.26776
 31 Pd   -0.02706    0.08654    0.07293
 32 Pd    0.00347   -0.00325   -0.02811
 33 Pd   -0.21523   -0.11552   -0.18080
 34 Au   -0.16972    0.17235   -0.11892
 35 Pd   -0.14583   -0.00136    0.12343
 36 Pd   -0.00051   -0.29893    0.21779
 37 Pd    0.01967   -0.07253   -0.13888
 38 Pd    0.00293   -0.15608    0.09033
 39 Pd    0.13405   -0.20321    0.00923
 40 Au    0.00343    0.02993    0.27775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991242   -0.022162    9.989151    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011964    2.004328    9.951705    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999345    2.021995   11.993330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005539   -0.027784   11.985741    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005956   -0.017062   14.045811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006961    2.033832   14.028200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983955    2.013203   16.033850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993964    0.012587   16.047017    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985048    0.019871   18.007738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994020    1.991838   18.015703    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991197    4.032327    9.994403    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992709    6.016273   10.025801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011669    6.005026   11.986265    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005025    4.038123   12.007223    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003129    4.024213   14.037889    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993313    5.986701   14.007700    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986211    6.009425   16.003952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993422    3.994664   15.997843    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974953    3.990979   18.022356    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993450    6.046955   18.063926    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993523    3.999545   19.980379    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996188   -0.008680   10.002167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970146    2.005682    9.983624    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991693    2.016837   11.997181    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.965048   -0.017093   11.956156    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981437    0.000385   14.026717    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970556    2.033813   14.054463    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002794    2.012229   16.031413    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982789    0.014976   16.039511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002519    0.020722   18.008505    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982450    2.004069   17.995014    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996399    4.019550   10.007293    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983109    6.016018    9.997189    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977582    6.004791   11.987368    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.965790    4.028130   11.993556    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984522    4.010759   14.023238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982711    5.986450   14.032675    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001072    6.009090   16.002454    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983055    3.995287   16.025375    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012510    3.990575   18.022714    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983105    6.019336   18.049565    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:33:38  -125.262599  -1.48
iter:   2 10:34:42  -170.965621  -1.11  -1.80
iter:   3 10:35:46  -122.695565  -1.74  -1.36
iter:   4 10:36:51  -118.324057  -2.15  -1.98
iter:   5 10:37:56  -117.884091  -2.86  -2.33
iter:   6 10:39:01  -118.001181  -2.87  -2.50
iter:   7 10:40:05  -117.707606c -3.46  -2.38
iter:   8 10:41:09  -117.664118  -3.96  -2.70
iter:   9 10:42:13  -117.655652c -3.86  -2.88
iter:  10 10:43:17  -117.651872c -4.33  -3.00
iter:  11 10:44:21  -117.650468c -4.88  -3.09
iter:  12 10:45:26  -117.651174c -4.51  -3.16
iter:  13 10:46:30  -117.648397c -4.95  -3.19
iter:  14 10:47:34  -117.648185c -5.30  -3.42
iter:  15 10:48:38  -117.647577c -5.33  -3.47
iter:  16 10:49:42  -117.647369c -5.31  -3.66
iter:  17 10:50:46  -117.646902c -5.72  -3.76
iter:  18 10:51:51  -117.647036c -5.83  -3.84
iter:  19 10:52:55  -117.646572c -6.30  -3.84
iter:  20 10:53:59  -117.646772c -6.48  -3.85
iter:  21 10:55:03  -117.646673c -6.17  -3.98
iter:  22 10:56:06  -117.646659c -6.63  -4.12c
iter:  23 10:57:11  -117.646682c -6.57  -4.17c
iter:  24 10:58:16  -117.646606c -6.76  -4.31c
iter:  25 10:59:21  -117.646853c -6.85  -4.38c
iter:  26 11:00:25  -117.646655c -7.42c -4.33c

Converged after 26 iterations.

Dipole moment: (-6.314994, 1.033683, 0.041366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -192.873714
Potential:      +21.922191
External:        +0.000000
XC:             +57.286466
Entropy (-ST):   -2.221285
Local:           -2.870956
--------------------------
Free energy:   -118.757297
Extrapolated:  -117.646655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35192    1.42298
  0   304     -0.31525    1.26171
  0   305     -0.28973    1.13945
  0   306     -0.26938    1.03860

  1   303     -0.30160    1.19710
  1   304     -0.29567    1.16844
  1   305     -0.28067    1.09479
  1   306     -0.25917    0.98757


Fermi level: -0.26166

No gap

Forces in eV/Ang:
  0 Pd    0.06472   -0.05954   -0.08440
  1 Au    0.04520    0.00801   -0.25510
  2 Au    0.02166   -0.04708    0.02892
  3 Pd   -0.03205    0.07890   -0.00566
  4 Au   -0.03912    0.07863   -0.12761
  5 Pd   -0.02000   -0.00416   -0.03209
  6 Pd    0.03531    0.02908    0.01315
  7 Pd    0.02824   -0.01080    0.12587
  8 Pd   -0.05332    0.08036   -0.03219
  9 Pd    0.00589   -0.06745   -0.00715
 10 Pd    0.03549    0.06975   -0.07471
 11 Pd    0.00533   -0.02275   -0.02953
 12 Pd   -0.04004    0.01276    0.05041
 13 Pd    0.00384   -0.08384   -0.07049
 14 Pd   -0.03061   -0.03246   -0.00677
 15 Pd    0.03376   -0.02385    0.05688
 16 Pd    0.02874   -0.07008    0.18703
 17 Pd    0.01368    0.05739    0.20600
 18 Pd   -0.05759   -0.03675   -0.02386
 19 Au    0.00403    0.12246    0.13942
 20 Au   -0.00064   -0.11319   -0.27853
 21 Pd   -0.07920   -0.04206   -0.11783
 22 Pd   -0.04457    0.05021   -0.10040
 23 Pd   -0.04250   -0.00436    0.00628
 24 Au    0.06873    0.02139    0.17893
 25 Au    0.02820   -0.00070   -0.03501
 26 Pd    0.03578   -0.01061   -0.04334
 27 Pd   -0.03684    0.02498    0.05792
 28 Pd   -0.02508   -0.05067    0.03143
 29 Pd    0.05488    0.08471   -0.03031
 30 Pd   -0.00711    0.00034   -0.02875
 31 Pd   -0.04112    0.03893   -0.07401
 32 Pd   -0.00073   -0.05996   -0.15090
 33 Pd    0.01005    0.01005    0.04758
 34 Au    0.03361   -0.01728    0.04815
 35 Pd    0.01241   -0.00315    0.02724
 36 Pd   -0.02462    0.00521   -0.01469
 37 Pd   -0.02842   -0.04626    0.10835
 38 Pd   -0.01151    0.06533    0.14479
 39 Pd    0.05674   -0.03962   -0.02482
 40 Au   -0.00247    0.00850    0.12303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998656   -0.032499    9.978231    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.020080    2.004974    9.915885    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003663    2.020005   11.994199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004296   -0.024458   11.981564    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005027   -0.011819   14.038613    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007254    2.038542   14.027936    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986928    2.017695   16.038421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997015    0.013725   16.065934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978819    0.032001   18.001774    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994711    1.982216   18.013840    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995502    4.043614    9.985464    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993102    6.013847   10.027351    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011680    6.004326   11.988130    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007496    4.034173   12.000069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002590    4.023187   14.042070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996831    5.978792   14.013152    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988896    6.000737   16.021539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994831    3.997806   16.016335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966440    3.983467   18.019928    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993840    6.065498   18.086358    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993431    3.985481   19.942335    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987260   -0.014717    9.990063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963130    2.011050    9.970004    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985841    2.018441   11.996347    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969123   -0.017926   11.966188    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981221    0.000381   14.025876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972135    2.037835   14.057773    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999556    2.016109   16.040290    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980134    0.012320   16.047049    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008959    0.033467   18.002879    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981639    2.003855   17.987105    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991546    4.025249   10.000767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983095    6.009600    9.980675    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974742    6.003761   11.989133    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.966275    4.029425   11.996505    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983192    4.010400   14.028367    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980090    5.981578   14.035069    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998414    6.002867   16.011425    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981888    3.999383   16.042371    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020960    3.982685   18.020249    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982906    6.020780   18.067654    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:02:05  -123.043503  -2.17
iter:   2 11:03:11  -166.085910  -1.20  -1.86
iter:   3 11:04:17  -122.002513  -1.82  -1.39
iter:   4 11:05:23  -118.093911  -2.32  -2.03
iter:   5 11:06:29  -117.772458  -3.09  -2.55
iter:   6 11:07:34  -117.740173  -3.62  -2.80
iter:   7 11:08:41  -117.710765c -4.02  -2.86
iter:   8 11:09:48  -117.703031c -4.46  -3.03
iter:   9 11:10:56  -117.698668c -4.53  -3.13
iter:  10 11:12:02  -117.696938c -4.89  -3.29
iter:  11 11:13:09  -117.695536c -5.36  -3.39
iter:  12 11:14:16  -117.693976c -5.14  -3.52
iter:  13 11:15:17  -117.694762c -5.89  -3.66
iter:  14 11:16:16  -117.693856c -5.90  -3.72
iter:  15 11:17:16  -117.693836c -5.86  -3.79
iter:  16 11:18:16  -117.693720c -6.43  -3.96
iter:  17 11:19:15  -117.693716c -6.38  -4.07c
iter:  18 11:20:13  -117.693603c -6.52  -4.18c
iter:  19 11:21:12  -117.693400c -6.73  -4.38c
iter:  20 11:22:10  -117.693545c -7.05  -4.38c
iter:  21 11:23:09  -117.693470c -7.34  -4.53c
iter:  22 11:24:08  -117.693516c -7.50c -4.76c

Converged after 22 iterations.

Dipole moment: (-6.503909, 0.365530, 0.039860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.106276
Potential:      +24.601500
External:        +0.000000
XC:             +57.779518
Entropy (-ST):   -2.221702
Local:           -2.857406
--------------------------
Free energy:   -118.804367
Extrapolated:  -117.693516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35455    1.42351
  0   304     -0.31604    1.25376
  0   305     -0.29533    1.15463
  0   306     -0.26953    1.02686

  1   303     -0.30425    1.19782
  1   304     -0.29834    1.16927
  1   305     -0.27945    1.07633
  1   306     -0.26072    0.98284


Fermi level: -0.26415

No gap

Forces in eV/Ang:
  0 Pd    0.01779   -0.01116   -0.02421
  1 Au   -0.01627    0.00823   -0.13399
  2 Au    0.01413   -0.00066   -0.11769
  3 Pd   -0.01494    0.07447   -0.01135
  4 Au    0.01481   -0.01408    0.03932
  5 Pd   -0.01123   -0.01903    0.01928
  6 Pd    0.02376   -0.00535   -0.06109
  7 Pd   -0.01002   -0.04226   -0.03879
  8 Pd   -0.05697    0.03873    0.01922
  9 Pd   -0.00347   -0.06775    0.00723
 10 Pd    0.02325    0.00195   -0.02328
 11 Pd    0.00939   -0.01543   -0.03599
 12 Pd   -0.03279    0.00286    0.04382
 13 Pd   -0.02736   -0.08587   -0.05784
 14 Pd   -0.01038   -0.01651    0.00664
 15 Pd   -0.01609    0.03287    0.05686
 16 Pd    0.01937    0.02662    0.08764
 17 Pd    0.00300    0.05456    0.15148
 18 Pd   -0.04654   -0.00653    0.00853
 19 Au    0.01151    0.09659    0.09427
 20 Au   -0.00105   -0.09445   -0.11998
 21 Pd   -0.00132   -0.03689   -0.03400
 22 Pd   -0.01403    0.01155    0.00194
 23 Pd   -0.00855   -0.02379   -0.04500
 24 Au    0.00872    0.02583   -0.01784
 25 Au   -0.00346    0.00311    0.02536
 26 Pd    0.00575   -0.00836   -0.00734
 27 Pd   -0.01828    0.00287   -0.05537
 28 Pd    0.00525   -0.06995   -0.05589
 29 Pd    0.05912    0.02805    0.03790
 30 Pd    0.00278   -0.00594    0.03998
 31 Pd   -0.01052    0.02805   -0.04814
 32 Pd   -0.01381   -0.00574   -0.05292
 33 Pd    0.04041    0.02776    0.02005
 34 Au    0.03151   -0.04307   -0.02353
 35 Pd    0.01747   -0.01856    0.03145
 36 Pd    0.00464    0.02588    0.03289
 37 Pd   -0.01588    0.00661    0.10444
 38 Pd   -0.00698    0.05884    0.03347
 39 Pd    0.04536    0.00885    0.00738
 40 Au   -0.01083    0.02823    0.10659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005976   -0.042467    9.967067    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.023937    2.006545    9.868997    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.009574    2.020626   11.974209    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002494   -0.013585   11.975237    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008882   -0.013097   14.044887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007060    2.041184   14.032836    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991962    2.020162   16.032947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997104    0.008874   16.073459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965771    0.047187   18.000054    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994568    1.964387   18.013315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001989    4.052530    9.976126    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994740    6.009993   10.025206    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008947    6.003154   11.994164    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005668    4.021040   11.986914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002253    4.021408   14.048438    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996121    5.976496   14.025053    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993306    5.999504   16.044126    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996070    4.006617   16.049125    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952710    3.976060   18.020037    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.995904    6.094818   18.118720    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993194    3.961109   19.896655    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981794   -0.025005    9.978093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.955584    2.015918    9.960991    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.980402    2.016717   11.987658    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970834   -0.016075   11.963383    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978589    0.000927   14.031281    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972594    2.041829   14.063218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995205    2.019466   16.037856    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979525    0.001135   16.044683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022501    0.047351   18.004467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981609    2.002619   17.986282    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986858    4.033911    9.990143    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980880    6.005088    9.962644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977366    6.006430   11.991370    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969791    4.025041   11.992995    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983686    4.007170   14.037673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979393    5.979793   14.044142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994583    5.999706   16.031822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980142    4.009487   16.058192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034479    3.977524   18.020190    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981074    6.026497   18.098034    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:35  -122.778288  -2.02
iter:   2 11:26:32  -161.554648  -1.25  -1.88
iter:   3 11:27:30  -121.678811  -1.86  -1.41
iter:   4 11:28:27  -118.123034  -2.35  -2.06
iter:   5 11:29:25  -117.824424  -3.15  -2.52
iter:   6 11:30:24  -117.835977c -3.65  -2.72
iter:   7 11:31:24  -117.739846c -3.86  -2.70
iter:   8 11:32:23  -117.737552c -4.34  -3.04
iter:   9 11:33:22  -117.731741c -4.46  -3.07
iter:  10 11:34:22  -117.729610c -4.92  -3.24
iter:  11 11:35:22  -117.729130c -5.33  -3.33
iter:  12 11:36:23  -117.726891c -5.07  -3.41
iter:  13 11:37:22  -117.727044c -5.70  -3.61
iter:  14 11:38:23  -117.726721c -5.86  -3.77
iter:  15 11:39:23  -117.726667c -5.79  -3.68
iter:  16 11:40:23  -117.726426c -6.25  -3.89
iter:  17 11:41:23  -117.726437c -6.33  -3.98
iter:  18 11:42:24  -117.726458c -6.28  -4.13c
iter:  19 11:43:24  -117.726214c -6.92  -4.28c
iter:  20 11:44:23  -117.726315c -7.00  -4.27c
iter:  21 11:45:21  -117.726238c -7.04  -4.49c
iter:  22 11:46:20  -117.726284c -7.48c -4.66c

Converged after 22 iterations.

Dipole moment: (-6.535174, 0.171521, 0.036612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.709195
Potential:      +27.516622
External:        +0.000000
XC:             +58.446101
Entropy (-ST):   -2.218729
Local:           -2.870448
--------------------------
Free energy:   -118.835648
Extrapolated:  -117.726284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36140    1.42844
  0   304     -0.32031    1.24728
  0   305     -0.30459    1.17219
  0   306     -0.27372    1.01957

  1   303     -0.31046    1.20053
  1   304     -0.30361    1.16743
  1   305     -0.28333    1.06752
  1   306     -0.26234    0.96268


Fermi level: -0.26980

No gap

Forces in eV/Ang:
  0 Pd   -0.01462    0.00430    0.00900
  1 Au   -0.01642   -0.00964   -0.03193
  2 Au   -0.01027   -0.03158   -0.06056
  3 Pd   -0.00126    0.02003   -0.00003
  4 Au   -0.00568   -0.00518   -0.01538
  5 Pd   -0.02482    0.00713    0.00189
  6 Pd   -0.01600   -0.00806   -0.04002
  7 Pd   -0.00017   -0.04083   -0.05681
  8 Pd   -0.03590   -0.00078    0.04445
  9 Pd   -0.00243   -0.07698   -0.03369
 10 Pd   -0.00711   -0.01518   -0.01699
 11 Pd    0.00280    0.00599   -0.00595
 12 Pd   -0.00527    0.00835    0.01952
 13 Pd    0.00479   -0.00383    0.01704
 14 Pd    0.01875   -0.00211   -0.00276
 15 Pd   -0.00055   -0.00202   -0.01152
 16 Pd   -0.00729    0.03799    0.04006
 17 Pd   -0.01276    0.03436    0.04897
 18 Pd   -0.03050    0.01939    0.01557
 19 Au    0.00205    0.05533    0.04702
 20 Au   -0.00060   -0.04130    0.06637
 21 Pd    0.02448   -0.01093    0.00945
 22 Pd   -0.00174   -0.01193    0.02086
 23 Pd    0.00522   -0.01896   -0.04975
 24 Au    0.00584    0.02134   -0.04266
 25 Au    0.00457   -0.01624   -0.01301
 26 Pd    0.01849   -0.03016   -0.04562
 27 Pd    0.01597   -0.02085   -0.04182
 28 Pd    0.00496   -0.02639   -0.04446
 29 Pd    0.03485   -0.00169    0.05018
 30 Pd    0.00453   -0.01159    0.02885
 31 Pd    0.01637    0.00591   -0.00955
 32 Pd   -0.00185    0.01558    0.02993
 33 Pd    0.01414   -0.00650    0.03380
 34 Au   -0.01086   -0.00812   -0.02214
 35 Pd   -0.01174    0.02184   -0.01765
 36 Pd    0.00437    0.01657   -0.00336
 37 Pd    0.00251    0.04514    0.05927
 38 Pd    0.01413    0.02587   -0.04561
 39 Pd    0.02570    0.02319    0.02825
 40 Au    0.00135    0.03486    0.05793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006696   -0.045556    9.964333    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.024072    2.005706    9.850539    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.010103    2.016513   11.963376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001886   -0.008840   11.973321    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008751   -0.013128   14.042928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004047    2.043524   14.033943    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991295    2.020406   16.027937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997642    0.003225   16.071133    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957973    0.051890   18.004197    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994364    1.949977   18.008635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002958    4.054244    9.970820    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995427    6.009672   10.024534    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007974    6.003815   11.997832    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006473    4.017838   11.985602    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004542    4.020745   14.050055    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996557    5.974276   14.026536    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993590    6.002477   16.055958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994925    4.012852   16.063893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945010    3.975805   18.021578    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996572    6.110111   18.134237    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993063    3.949310   19.890338    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982350   -0.029212    9.975148    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.952788    2.016187    9.959588    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979067    2.014407   11.979777    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.972470   -0.013342   11.959058    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978581   -0.001018   14.030493    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.975196    2.039596   14.059250    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995931    2.018140   16.033877    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979574   -0.004416   16.040195    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.030288    0.051838   18.009943    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982027    2.000913   17.988196    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987252    4.037157    9.986062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980281    6.005148    9.960446    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978942    6.005805   11.996187    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968998    4.023628   11.990089    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981971    4.009307   14.037992    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979359    5.980529   14.045784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993800    6.003691   16.044158    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981417    4.015045   16.058179    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041532    3.978049   18.023290    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980905    6.032094   18.113732    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:47:47  -117.894713  -2.85
iter:   2 11:48:44  -118.008773  -3.06  -2.59
iter:   3 11:49:42  -118.177262c -3.31  -2.51
iter:   4 11:50:40  -117.740603  -3.87  -2.40
iter:   5 11:51:39  -117.738813  -4.80  -3.26
iter:   6 11:52:38  -117.737162c -4.89  -3.35
iter:   7 11:53:37  -117.736508c -5.07  -3.54
iter:   8 11:54:35  -117.736402c -5.71  -3.71
iter:   9 11:55:34  -117.736039c -5.66  -3.83
iter:  10 11:56:32  -117.736660c -6.10  -3.79
iter:  11 11:57:30  -117.736189c -6.21  -3.89
iter:  12 11:58:27  -117.736153c -6.63  -4.13c
iter:  13 11:59:24  -117.736148c -6.64  -4.24c
iter:  14 12:00:22  -117.736050c -6.60  -4.38c
iter:  15 12:01:19  -117.736062c -7.08  -4.52c
iter:  16 12:02:16  -117.735933c -7.49c -4.59c

Converged after 16 iterations.

Dipole moment: (-6.382369, 0.357388, 0.035084) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.144090
Potential:      +29.561655
External:        +0.000000
XC:             +58.822047
Entropy (-ST):   -2.215705
Local:           -2.867692
--------------------------
Free energy:   -118.843786
Extrapolated:  -117.735933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36493    1.42793
  0   304     -0.32483    1.25136
  0   305     -0.30916    1.17663
  0   306     -0.27808    1.02312

  1   303     -0.31386    1.19933
  1   304     -0.30741    1.16817
  1   305     -0.28686    1.06691
  1   306     -0.26421    0.95383


Fermi level: -0.27345

No gap

Forces in eV/Ang:
  0 Pd   -0.01170   -0.00151   -0.00685
  1 Au   -0.00969   -0.00488    0.00389
  2 Au    0.00420    0.01537   -0.03089
  3 Pd    0.01141   -0.00869   -0.00437
  4 Au    0.00569   -0.01906   -0.00871
  5 Pd    0.00096    0.00444   -0.00142
  6 Pd   -0.01946   -0.01253   -0.00258
  7 Pd   -0.00708   -0.02218   -0.04145
  8 Pd   -0.01339   -0.00202    0.02965
  9 Pd   -0.00250   -0.01277   -0.01839
 10 Pd   -0.00880   -0.01312   -0.00260
 11 Pd    0.00218    0.00672    0.00722
 12 Pd    0.00583   -0.00999   -0.00804
 13 Pd   -0.00569    0.00199   -0.00017
 14 Pd    0.00553    0.00913   -0.01496
 15 Pd   -0.00909    0.00548   -0.00669
 16 Pd   -0.00819    0.03058   -0.00718
 17 Pd    0.00143    0.01163    0.00764
 18 Pd    0.00434    0.00981    0.02442
 19 Au   -0.00238    0.00292    0.04707
 20 Au   -0.00334   -0.02417    0.04159
 21 Pd    0.01581   -0.00943    0.00778
 22 Pd    0.00306   -0.00703   -0.00680
 23 Pd   -0.00613   -0.00335   -0.02033
 24 Au   -0.01423   -0.00702   -0.02589
 25 Au   -0.00259   -0.00073   -0.02463
 26 Pd   -0.00443   -0.00348   -0.03941
 27 Pd    0.02080   -0.00284   -0.02357
 28 Pd    0.00586    0.00490   -0.01497
 29 Pd    0.01484   -0.00085    0.03407
 30 Pd    0.00236    0.00130    0.00002
 31 Pd    0.00755    0.00118   -0.00437
 32 Pd    0.00158    0.01185    0.03291
 33 Pd    0.00094   -0.00030    0.00009
 34 Au    0.00501   -0.00439   -0.00404
 35 Pd   -0.00252    0.00265   -0.00082
 36 Pd    0.01000    0.00159   -0.01508
 37 Pd    0.01022    0.02168    0.01491
 38 Pd   -0.00287    0.00101   -0.04117
 39 Pd   -0.00174    0.00823    0.02006
 40 Au    0.00234    0.01922    0.02821

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.748    15.748   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.967    93.967   1.2% |
Hamiltonian:                                13.101     0.054   0.0% |
 Atomic:                                     3.021     2.011   0.0% |
  XC Correction:                             1.010     1.010   0.0% |
 Calculate atomic Hamiltonians:              6.604     6.604   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.366     3.366   0.0% |
LCAO initialization:                        79.743     0.482   0.0% |
 LCAO eigensolver:                           7.593     0.001   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.355     0.355   0.0% |
  Potential matrix:                          7.081     7.081   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              69.722    69.722   0.9% |
 Set positions (LCAO WFS):                   1.947     0.386   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.068     1.068   0.0% |
  ST tci:                                    0.380     0.380   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.588     0.588   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                7288.845   455.465   6.0% |-|
 Davidson:                                6074.017  1353.527  18.0% |------|
  Apply H:                                 460.750   452.124   6.0% |-|
   HMM T:                                    8.626     8.626   0.1% |
  Subspace diag:                           978.704     0.033   0.0% |
   calc_h_matrix:                          663.118   193.221   2.6% ||
    Apply H:                               469.896   460.538   6.1% |-|
     HMM T:                                  9.358     9.358   0.1% |
   diagonalize:                             21.351    21.351   0.3% |
   rotate_psi:                             294.203   294.203   3.9% |-|
  calc. matrices:                         2196.926  1257.568  16.7% |------|
   Apply H:                                939.358   921.168  12.2% |----|
    HMM T:                                  18.190    18.190   0.2% |
  diagonalize:                             451.638   451.638   6.0% |-|
  rotate_psi:                              632.471   632.471   8.4% |--|
 Density:                                  448.737     0.007   0.0% |
  Atomic density matrices:                   1.549     1.549   0.0% |
  Mix:                                     170.810   170.810   2.3% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          276.244   276.237   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              286.166     1.248   0.0% |
  Atomic:                                   61.206    38.473   0.5% |
   XC Correction:                           22.734    22.734   0.3% |
  Calculate atomic Hamiltonians:           147.207   147.207   2.0% ||
  Communicate:                               0.143     0.143   0.0% |
  Poisson:                                   1.074     1.074   0.0% |
  XC 3D grid:                               75.288    75.288   1.0% |
 Orthonormalize:                            24.460     0.003   0.0% |
  calc_s_matrix:                             4.250     4.250   0.1% |
  inverse-cholesky:                          0.354     0.354   0.0% |
  projections:                              13.330    13.330   0.2% |
  rotate_psi_s:                              6.523     6.523   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.755    36.755   0.5% |
-------------------------------------------------------------------
Total:                                              7528.774 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:02:33 2023
