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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 09:19:43 2023
Arch:   x86_64
Pid:    67868
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.51 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     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 09:22:04  -150.200050
iter:   2 09:22:55  -140.604234  -1.25  -1.20
iter:   3 09:23:38  -140.317302  -1.55  -1.27
iter:   4 09:24:26  -157.661206  -1.07  -1.28
iter:   5 09:25:16  -137.428411  -0.67  -1.25
iter:   6 09:25:58  -125.749447  -1.51  -1.59
iter:   7 09:26:39  -118.877958  -1.65  -1.76
iter:   8 09:27:14  -118.229734  -2.07  -1.80
iter:   9 09:27:56  -116.170962  -2.13  -1.91
iter:  10 09:28:32  -115.867167  -2.53  -2.05
iter:  11 09:29:13  -115.733989  -3.09  -2.16
iter:  12 09:29:48  -115.574011c -3.08  -2.19
iter:  13 09:30:31  -115.471119c -2.83  -2.30
iter:  14 09:31:06  -115.477393c -3.26  -2.34
iter:  15 09:31:47  -115.401237c -3.77  -2.41
iter:  16 09:32:24  -115.393701c -3.87  -2.49
iter:  17 09:33:04  -115.376212c -3.51  -2.56
iter:  18 09:33:38  -115.375742c -4.08  -2.68
iter:  19 09:34:21  -115.369049c -4.37  -2.70
iter:  20 09:34:56  -115.362141c -4.02  -2.78
iter:  21 09:35:38  -115.367797c -4.62  -2.91
iter:  22 09:36:13  -115.359333c -4.45  -2.93
iter:  23 09:36:54  -115.355887c -4.63  -3.09
iter:  24 09:37:28  -115.355396c -4.79  -3.40
iter:  25 09:38:08  -115.353987c -5.76  -3.48
iter:  26 09:38:44  -115.353244c -5.50  -3.73
iter:  27 09:39:26  -115.353338c -6.13  -3.94
iter:  28 09:40:03  -115.353066c -6.23  -3.84
iter:  29 09:40:44  -115.353108c -6.66  -4.08c
iter:  30 09:41:26  -115.353274c -6.70  -4.15c
iter:  31 09:42:04  -115.353191c -6.83  -4.20c
iter:  32 09:42:45  -115.353358c -6.89  -4.17c
iter:  33 09:43:22  -115.353313c -7.21  -4.50c
iter:  34 09:44:05  -115.353328c -7.83c -4.58c

Converged after 34 iterations.

Dipole moment: (-3.930665, -0.198267, -0.049027) |e|*Ang

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

Kinetic:       -190.643973
Potential:      +20.002588
External:        +0.000000
XC:             +59.310812
Entropy (-ST):   -2.252855
Local:           -2.896327
--------------------------
Free energy:   -116.479755
Extrapolated:  -115.353328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51061    1.41719
  0   299     -0.49049    1.33078
  0   300     -0.46902    1.23204
  0   301     -0.41934    0.98794

  1   298     -0.44607    1.12102
  1   299     -0.43099    1.04616
  1   300     -0.38775    0.83159
  1   301     -0.36310    0.71490


Fermi level: -0.42175

No gap

Forces in eV/Ang:
  0 Pd    0.07719    0.10311    0.18703
  1 Pd   -0.13149    0.00352    0.11690
  2 Pd    0.12611   -0.12038   -0.07096
  3 Pd   -0.11325   -0.10845   -0.06161
  4 Pd   -0.00446    0.00019   -0.04942
  5 Pd   -0.25873    0.00252   -0.08177
  6 Pd    0.00729   -0.13229   -0.31632
  7 Pd   -0.27612   -0.28233   -0.21293
  8 Pd   -0.00781   -0.16706   -0.13553
  9 Au   -0.17898   -0.00637    0.52359
 10 Pd    0.21285   -0.09383    0.06114
 11 Pd    0.01055   -0.00737    0.24389
 12 Pd    0.27840    0.11037    0.07745
 13 Pd   -0.11675    0.11996   -0.07332
 14 Pd    0.13029   -0.01766    0.12750
 15 Pd    0.00548    0.00364   -0.00888
 16 Pd    0.00544    0.15281   -0.11384
 17 Pd    0.01634    0.28284   -0.19296
 18 Au    0.00006    0.23777    0.35085
 19 Pd    0.01716    0.00039   -0.13972
 20 Pd   -0.07136   -0.04455    0.06729
 21 Pd    0.13447   -0.13043   -0.02255
 22 Au   -0.17679   -0.16417   -0.14894
 23 Pd    0.11547    0.02929    0.04448
 24 Pd    0.00905   -0.26295   -0.02119
 25 Pd    0.24169   -0.11803    0.09770
 26 Au    0.00069    0.20553   -0.42113
 27 Pd    0.27266   -0.28209   -0.18831
 28 Au    0.00459   -0.42836    0.52756
 29 Au    0.18119   -0.01168    0.52296
 30 Pd   -0.20011    0.04553   -0.06909
 31 Au   -0.01123    0.17862   -0.48418
 32 Pd   -0.28485    0.11925    0.04651
 33 Au    0.16237   -0.03870    0.05283
 34 Pd   -0.11953    0.25027    0.11429
 35 Pd   -0.00726    0.13703    0.13610
 36 Pd   -0.00442   -0.15809   -0.07504
 37 Pd   -0.02245    0.28226   -0.17155
 38 Pd    0.00149    0.30314   -0.01762
 39 Pd   -0.01439    0.00663   -0.14990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995928    0.010311   10.018703    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980507    2.005799   10.011690    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000820    1.993409   11.998351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982331   -0.010845   11.999286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987763    0.000019   14.005953    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967784    2.005699   14.002717    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988939    1.992218   15.984710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.966045   -0.028233   15.995049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987428   -0.016706   18.008236    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975759    2.004811   18.074148    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009494    4.001511   10.006114    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994712    6.015605   10.024389    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016049    6.027379   12.013192    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981981    4.022891   11.998115    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001238    4.009128   14.023645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994205    6.016706   14.010007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988753    6.031623   16.004958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995290    4.039179   15.997046    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988215    4.034672   18.056874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995373    6.016382   18.007818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991968   -0.004455   10.006729    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.996208    1.992405    9.997745    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.981425    1.989030   11.990554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994309    0.002929   12.009895    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000009   -0.026295   14.008776    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.006931    1.993644   14.020664    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999173    2.026000   15.974229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.010027   -0.028209   15.997511    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999563   -0.042836   18.074545    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.000880    2.004280   18.074086    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.979093    4.015447    9.993091    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.981639    6.034204    9.951582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970619    6.028267   12.010098    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998999    4.007025   12.010731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987151    4.035922   14.022324    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982035    6.030045   14.024505    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998662    6.000533   16.008838    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980517    4.039121   15.999188    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999253    4.041208   18.020027    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981323    6.017005   18.006799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:44:58  -124.757239  -1.43
iter:   2 09:45:40  -157.676082  -1.16  -1.75
iter:   3 09:46:17  -118.657969  -1.80  -1.43
iter:   4 09:47:41  -116.552412  -2.12  -2.00
iter:   5 09:48:41  -115.995223  -2.99  -2.17
iter:   6 09:49:31  -115.713486  -3.11  -2.32
iter:   7 09:50:15  -115.606798  -3.77  -2.49
iter:   8 09:50:58  -115.553517c -3.36  -2.65
iter:   9 09:51:45  -115.546303c -3.91  -2.91
iter:  10 09:52:35  -115.543220c -4.52  -3.04
iter:  11 09:53:27  -115.540543c -4.83  -3.11
iter:  12 09:54:21  -115.540637c -4.77  -3.19
iter:  13 09:55:11  -115.543804c -4.84  -3.24
iter:  14 09:56:00  -115.539861c -5.13  -3.22
iter:  15 09:56:46  -115.539491c -5.36  -3.47
iter:  16 09:57:24  -115.539095c -5.39  -3.62
iter:  17 09:58:07  -115.539093c -5.41  -3.70
iter:  18 09:58:56  -115.538821c -5.99  -3.76
iter:  19 09:59:33  -115.538767c -5.88  -3.84
iter:  20 10:00:15  -115.538594c -6.52  -3.82
iter:  21 10:01:04  -115.538333c -6.40  -4.01c
iter:  22 10:01:42  -115.538318c -6.70  -4.15c
iter:  23 10:02:28  -115.538355c -6.58  -4.26c
iter:  24 10:03:11  -115.538409c -7.22  -4.45c
iter:  25 10:03:47  -115.538439c -7.26  -4.52c
iter:  26 10:04:28  -115.538413c -7.30  -4.48c
iter:  27 10:05:19  -115.538430c -7.02  -4.31c
iter:  28 10:05:55  -115.538414c -7.64c -4.70c

Converged after 28 iterations.

Dipole moment: (-3.611211, 6.376612, -0.053436) |e|*Ang

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

Kinetic:       -198.556910
Potential:      +26.719077
External:        +0.000000
XC:             +60.371991
Entropy (-ST):   -2.256799
Local:           -2.944172
--------------------------
Free energy:   -116.666813
Extrapolated:  -115.538414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51117    1.38658
  0   299     -0.49752    1.32704
  0   300     -0.47261    1.21172
  0   301     -0.42197    0.96180

  1   298     -0.45196    1.11123
  1   299     -0.43470    1.02540
  1   300     -0.40560    0.88047
  1   301     -0.36956    0.70843


Fermi level: -0.42962

No gap

Forces in eV/Ang:
  0 Pd    0.03932    0.02302    0.04649
  1 Pd   -0.07770   -0.00490   -0.00229
  2 Pd    0.02532   -0.00938    0.01053
  3 Pd   -0.02613   -0.00148    0.03683
  4 Pd    0.02434   -0.04704   -0.13155
  5 Pd   -0.02389   -0.02104   -0.09345
  6 Pd    0.02065    0.07230    0.12136
  7 Pd    0.09000    0.05024    0.03193
  8 Pd    0.00087   -0.08183   -0.05799
  9 Au    0.01820   -0.03434    0.07306
 10 Pd    0.06600   -0.00382    0.02699
 11 Pd   -0.00958    0.00706    0.04780
 12 Pd   -0.06694   -0.00776    0.00314
 13 Pd   -0.00562   -0.00824    0.04036
 14 Pd    0.01735    0.04650    0.00445
 15 Pd   -0.03716    0.01870   -0.04183
 16 Pd    0.01833   -0.06880   -0.04394
 17 Pd   -0.09614   -0.01725    0.08164
 18 Au    0.00324    0.08984    0.08385
 19 Pd   -0.01561   -0.00155   -0.05284
 20 Pd   -0.03899   -0.04712    0.00546
 21 Pd    0.06106   -0.04768    0.01880
 22 Au    0.00827    0.04267    0.07858
 23 Pd    0.01823   -0.06861   -0.00707
 24 Pd   -0.02144   -0.02521    0.00915
 25 Pd    0.00979   -0.00943   -0.07044
 26 Au   -0.02571   -0.15711    0.18766
 27 Pd   -0.08840    0.05341    0.09179
 28 Au   -0.00293   -0.01323    0.07349
 29 Au   -0.01561   -0.03549    0.07799
 30 Pd   -0.04746    0.04464    0.03003
 31 Au    0.01344    0.02654   -0.15146
 32 Pd    0.06877   -0.02276   -0.04611
 33 Au   -0.02158    0.08963   -0.03421
 34 Pd   -0.00228    0.04885   -0.20471
 35 Pd    0.03379   -0.00375   -0.13877
 36 Pd   -0.01908    0.08616    0.00751
 37 Pd    0.09851   -0.01553    0.03746
 38 Pd   -0.00301    0.05460   -0.06552
 39 Pd    0.01711   -0.00036   -0.05943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000685    0.013723   10.025364    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971336    2.005349   10.012728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004711    1.991170   11.998632    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978500   -0.012167   12.002291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990142   -0.004669   13.992301    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962600    2.003628   13.992514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991076    1.997994   15.993385    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.972029   -0.026281   15.995928    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987430   -0.026674   18.000986    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975635    2.001318   18.087103    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018380    4.000114   10.009467    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993871    6.016229   10.031796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.012389    6.027801   12.014344    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980156    4.023369   12.001345    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004378    4.013573   14.025470    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990559    6.018610   14.005740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990640    6.026418   15.999344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985881    4.040522   16.003097    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988539    4.046204   18.069035    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994002    6.016231   18.001037    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987308   -0.009636   10.008002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.003753    1.986238    9.999376    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.980335    1.991507   11.996776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997377   -0.003595   12.009672    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997970   -0.031656   14.009459    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.010524    1.991426   14.014699    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.996617    2.012560   15.988379    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.004166   -0.025938   16.004624    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999320   -0.048794   18.087585    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.001286    2.000614   18.087525    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.972194    4.020392    9.995337    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982857    6.038785    9.931238    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.974392    6.027288   12.006004    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998606    4.015543   12.007892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985630    4.043503   14.003150    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985326    6.031155   14.012142    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996712    6.007412   16.008774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.990096    4.040629   16.001065    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998969    4.049935   18.013303    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982873    6.017041   17.999250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:06:54  -116.131545  -2.53
iter:   2 10:07:41  -122.016724  -2.24  -2.34
iter:   3 10:08:18  -115.751579  -2.71  -1.85
iter:   4 10:08:58  -115.591185  -3.33  -2.61
iter:   5 10:09:49  -115.573538c -4.40  -2.93
iter:   6 10:10:25  -115.571596c -4.51  -3.19
iter:   7 10:11:06  -115.567641c -4.64  -3.20
iter:   8 10:11:39  -115.566329c -4.98  -3.42
iter:   9 10:12:21  -115.565989c -5.49  -3.56
iter:  10 10:13:01  -115.566590c -5.62  -3.69
iter:  11 10:13:41  -115.566054c -5.71  -3.67
iter:  12 10:14:29  -115.565968c -6.11  -3.84
iter:  13 10:15:04  -115.565705c -6.15  -3.98
iter:  14 10:15:45  -115.565720c -6.59  -4.19c
iter:  15 10:16:33  -115.565577c -6.41  -4.11c
iter:  16 10:17:10  -115.565564c -6.96  -4.45c
iter:  17 10:17:52  -115.565593c -7.40c -4.46c

Converged after 17 iterations.

Dipole moment: (-3.532225, 7.791317, -0.055843) |e|*Ang

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

Kinetic:       -199.602080
Potential:      +27.555647
External:        +0.000000
XC:             +60.537062
Entropy (-ST):   -2.253925
Local:           -2.929260
--------------------------
Free energy:   -116.692556
Extrapolated:  -115.565593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51390    1.39272
  0   299     -0.49737    1.32060
  0   300     -0.47216    1.20343
  0   301     -0.42112    0.95113

  1   298     -0.45319    1.11099
  1   299     -0.43968    1.04387
  1   300     -0.40939    0.89285
  1   301     -0.37088    0.70857


Fermi level: -0.43090

No gap

Forces in eV/Ang:
  0 Pd    0.02266   -0.01154    0.01038
  1 Pd   -0.01187   -0.00750    0.00759
  2 Pd   -0.03368    0.03857    0.01698
  3 Pd    0.03783   -0.00189    0.00618
  4 Pd   -0.00649    0.00029    0.02464
  5 Pd    0.02114    0.00322    0.02779
  6 Pd    0.00752    0.01468    0.07071
  7 Pd    0.01757    0.05041    0.00874
  8 Pd    0.00781   -0.05326   -0.04541
  9 Au    0.00121   -0.01337    0.04733
 10 Pd    0.02126    0.01607    0.02144
 11 Pd   -0.02108    0.00922    0.02629
 12 Pd   -0.04936   -0.03254   -0.05482
 13 Pd   -0.01140   -0.00100    0.01574
 14 Pd   -0.00969   -0.00033   -0.02481
 15 Pd   -0.00132    0.00422   -0.00899
 16 Pd   -0.00516    0.00972   -0.05335
 17 Pd    0.01936   -0.06733    0.01376
 18 Au   -0.00400    0.02530    0.07842
 19 Pd   -0.01067    0.01456   -0.01983
 20 Pd   -0.03099   -0.00567    0.03051
 21 Pd    0.02121   -0.02109    0.04760
 22 Au    0.03290   -0.00522   -0.01239
 23 Pd   -0.03008   -0.02700   -0.04580
 24 Pd   -0.00081    0.00959   -0.00769
 25 Pd   -0.01576    0.00797    0.00329
 26 Au   -0.00998    0.00675    0.04599
 27 Pd   -0.01834    0.03938    0.00680
 28 Au   -0.00670   -0.00744    0.07606
 29 Au   -0.00053   -0.00263    0.04495
 30 Pd   -0.02364    0.01409    0.02980
 31 Au    0.02733    0.00752   -0.09888
 32 Pd    0.04403    0.01685   -0.05592
 33 Au    0.01728    0.01996   -0.09090
 34 Pd   -0.00650   -0.03189    0.03326
 35 Pd    0.00717    0.00807   -0.01301
 36 Pd    0.00313    0.00911   -0.04801
 37 Pd   -0.01219   -0.05736   -0.00944
 38 Pd    0.00324    0.01632   -0.06489
 39 Pd    0.01144    0.00342   -0.03259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005736    0.013865   10.029897    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965813    2.004206   10.014495    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002219    1.994959   12.000734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981598   -0.013272   12.004067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990202   -0.006448   13.990073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962530    2.003254   13.991931    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992911    2.001730   16.004979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975763   -0.019836   15.996731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988427   -0.038030   17.991811    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975175    1.998197   18.099977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.025279    4.001374   10.013763    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990824    6.017652   10.038878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005407    6.024063   12.007873    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977587    4.023805   12.004420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004744    4.015197   14.023340    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988991    6.019911   14.002883    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990715    6.026159   15.989834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984817    4.033144   16.006625    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988142    4.054738   18.085113    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992131    6.018078   17.995372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.981224   -0.012527   10.012697    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.009876    1.980677   10.006156    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.983649    1.991260   11.997093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995002   -0.009558   12.003742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997102   -0.033317   14.008651    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.010628    1.991232   14.013128    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.994325    2.008890   15.998530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.000367   -0.020811   16.007670    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.998365   -0.053440   18.104260    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.001951    1.998813   18.100274    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.965794    4.024294    9.999882    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.986866    6.042111    9.908889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.980700    6.029491   11.997257    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.001229    4.021329   11.995082    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983810    4.043071   14.000431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.987515    6.033077   14.006085    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996351    6.010764   16.002237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.992143    4.034617   16.000012    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999286    4.056415   18.002162    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984924    6.017523   17.991588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:18:54  -115.953519  -2.80
iter:   2 10:19:30  -121.762997  -2.27  -2.39
iter:   3 10:20:11  -115.807848  -2.76  -1.86
iter:   4 10:20:48  -115.586770  -3.47  -2.58
iter:   5 10:21:29  -115.583370c -4.24  -3.25
iter:   6 10:22:05  -115.580978c -4.92  -3.30
iter:   7 10:22:46  -115.581138c -5.03  -3.48
iter:   8 10:23:21  -115.579585c -5.35  -3.50
iter:   9 10:24:04  -115.579734c -5.89  -3.80
iter:  10 10:24:39  -115.579787c -5.98  -3.86
iter:  11 10:25:24  -115.579703c -5.94  -3.80
iter:  12 10:26:00  -115.579653c -6.27  -4.07c
iter:  13 10:26:42  -115.579611c -6.83  -4.27c
iter:  14 10:27:17  -115.579554c -6.66  -4.25c
iter:  15 10:27:59  -115.579453c -6.87  -4.35c
iter:  16 10:28:35  -115.579471c -7.26  -4.57c
iter:  17 10:29:17  -115.579444c -7.65c -4.54c

Converged after 17 iterations.

Dipole moment: (-3.459920, 8.580837, -0.057885) |e|*Ang

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

Kinetic:       -200.284345
Potential:      +28.090682
External:        +0.000000
XC:             +60.659876
Entropy (-ST):   -2.251405
Local:           -2.919954
--------------------------
Free energy:   -116.705146
Extrapolated:  -115.579444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51561    1.39160
  0   299     -0.49932    1.32055
  0   300     -0.47344    1.20008
  0   301     -0.42087    0.94005

  1   298     -0.45563    1.11330
  1   299     -0.44383    1.05471
  1   300     -0.41253    0.89866
  1   301     -0.37255    0.70722


Fermi level: -0.43287

No gap

Forces in eV/Ang:
  0 Pd    0.01391   -0.00937   -0.00754
  1 Pd    0.01884   -0.00361    0.01189
  2 Pd   -0.01914   -0.00094    0.03137
  3 Pd    0.00459    0.01147    0.01933
  4 Pd   -0.01494    0.03437    0.03129
  5 Pd    0.01344    0.00323    0.03474
  6 Pd   -0.00987    0.00547    0.02939
  7 Pd    0.00013    0.02173    0.00531
  8 Pd    0.00197   -0.01089   -0.01584
  9 Au   -0.01358    0.00165    0.03577
 10 Pd    0.00593    0.00664   -0.02623
 11 Pd   -0.01553    0.00495   -0.00562
 12 Pd   -0.00829    0.00949   -0.02073
 13 Pd    0.02122   -0.00537    0.01818
 14 Pd   -0.02176   -0.02346   -0.00732
 15 Pd    0.01456   -0.00954   -0.00308
 16 Pd   -0.00252   -0.01289   -0.01672
 17 Pd    0.00312   -0.02555    0.00186
 18 Au   -0.00361   -0.00743    0.02943
 19 Pd    0.00124    0.00275   -0.01855
 20 Pd   -0.01296    0.01522   -0.00612
 21 Pd   -0.00054   -0.00813    0.01112
 22 Au    0.01889    0.00966   -0.01593
 23 Pd   -0.00868    0.00103   -0.02098
 24 Pd    0.01553    0.02762   -0.01198
 25 Pd   -0.01425    0.01171    0.01220
 26 Au    0.01616    0.01930    0.00050
 27 Pd   -0.00628    0.02964   -0.01181
 28 Au    0.00137   -0.00578    0.03849
 29 Au    0.01124    0.00720    0.01986
 30 Pd   -0.01035   -0.00691    0.00184
 31 Au    0.01397    0.00147   -0.07164
 32 Pd    0.02009   -0.01232   -0.00002
 33 Au   -0.02605   -0.00861   -0.02916
 34 Pd    0.02069   -0.02689    0.03644
 35 Pd   -0.01959   -0.01264    0.02068
 36 Pd    0.00586   -0.00334   -0.02558
 37 Pd   -0.00897   -0.03393   -0.00552
 38 Pd    0.00715    0.00657   -0.02924
 39 Pd   -0.00427   -0.00321   -0.02561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.010108    0.013231   10.031378    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965234    2.003278   10.016949    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999544    1.995359   12.005959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982306   -0.012164   12.007985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988498   -0.002809   13.991317    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963396    2.003212   13.994813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992380    2.004678   16.014103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977941   -0.014570   15.997867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988982   -0.044712   17.985538    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.972996    1.996898   18.111396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.029830    4.002389   10.011737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987555    6.018886   10.041483    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001631    6.024567   12.003338    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979635    4.023249   12.008560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002296    4.013072   14.022085    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989981    6.019239   14.000802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990746    6.023165   15.983677    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983092    4.027733   16.009030    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987571    4.058297   18.096262    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991539    6.018946   17.989730    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.976735   -0.012113   10.013319    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.012982    1.976724   10.009930    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.987064    1.993088   11.996064    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993731   -0.012312   11.999030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998747   -0.030824   14.006805    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.009326    1.992435   14.013316    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.995576    2.008070   16.004102    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997290   -0.014667   16.008149    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.998263   -0.056813   18.117112    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.003898    1.998649   18.109413    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.961130    4.025327   10.001810    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.990238    6.044173    9.888169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986056    6.028089   11.994098    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998043    4.023323   11.986801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986041    4.040573   14.001215    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985878    6.031978   14.005037    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996723    6.012530   15.996697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993302    4.028369   15.999267    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000367    4.060931   17.993517    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.985153    6.017188   17.984217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:30:18  -115.596544  -3.14
iter:   2 10:30:56  -115.662475  -3.86  -3.12
iter:   3 10:31:37  -115.596479c -4.17  -2.75
iter:   4 10:32:13  -115.586380c -4.89  -3.15
iter:   5 10:32:57  -115.586088c -5.28  -3.51
iter:   6 10:33:33  -115.585622c -5.34  -3.59
iter:   7 10:34:17  -115.585466c -5.50  -3.76
iter:   8 10:35:01  -115.585451c -5.91  -3.92
iter:   9 10:35:41  -115.585612c -6.06  -4.03c
iter:  10 10:36:27  -115.585508c -6.38  -4.06c
iter:  11 10:37:03  -115.585470c -6.51  -4.05c
iter:  12 10:37:52  -115.585430c -6.75  -4.36c
iter:  13 10:41:19  -115.585381c -6.90  -4.50c
iter:  14 10:42:37  -115.585383c -7.25  -4.62c
iter:  15 10:43:47  -115.585370c -7.49c -4.68c

Converged after 15 iterations.

Dipole moment: (-3.395207, 8.300954, -0.058242) |e|*Ang

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

Kinetic:       -201.251942
Potential:      +28.888499
External:        +0.000000
XC:             +60.821427
Entropy (-ST):   -2.249416
Local:           -2.918646
--------------------------
Free energy:   -116.710078
Extrapolated:  -115.585370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51795    1.39170
  0   299     -0.50166    1.32066
  0   300     -0.47624    1.20242
  0   301     -0.42236    0.93594

  1   298     -0.45827    1.11492
  1   299     -0.44598    1.05391
  1   300     -0.41477    0.89829
  1   301     -0.37435    0.70485


Fermi level: -0.43519

No gap

Forces in eV/Ang:
  0 Pd    0.00340    0.00104   -0.01435
  1 Pd    0.01374    0.00074    0.01261
  2 Pd   -0.00392    0.00490    0.00453
  3 Pd    0.00386    0.00568    0.01681
  4 Pd   -0.01447    0.00967    0.03315
  5 Pd    0.01050    0.00837    0.02689
  6 Pd   -0.00714   -0.00185    0.00191
  7 Pd   -0.00215   -0.00128   -0.00094
  8 Pd   -0.00423    0.00436    0.00131
  9 Au   -0.00404    0.00416    0.01669
 10 Pd   -0.00759   -0.00511   -0.01660
 11 Pd    0.00309    0.00259   -0.00861
 12 Pd   -0.00409    0.00184    0.01103
 13 Pd    0.00208   -0.00215    0.00781
 14 Pd   -0.01637   -0.01416   -0.00856
 15 Pd    0.00670   -0.00372    0.01002
 16 Pd   -0.00427   -0.00312   -0.00615
 17 Pd    0.00107   -0.00476   -0.00850
 18 Au   -0.00162   -0.01121    0.00024
 19 Pd    0.00669   -0.00277   -0.01391
 20 Pd    0.00111    0.00447   -0.01457
 21 Pd    0.00071    0.00081   -0.01592
 22 Au   -0.00451   -0.00401   -0.00451
 23 Pd    0.00065   -0.00453   -0.00759
 24 Pd    0.00999    0.01680   -0.00606
 25 Pd   -0.00546    0.00889    0.00746
 26 Au    0.00358    0.00936    0.00335
 27 Pd    0.00519    0.00060   -0.00837
 28 Au    0.00351    0.00288    0.00294
 29 Au    0.00586    0.00297    0.00884
 30 Pd   -0.00013   -0.00110   -0.02344
 31 Au   -0.00193   -0.00247   -0.03163
 32 Pd   -0.00158    0.00179    0.00220
 33 Au    0.00540    0.00208   -0.01078
 34 Pd    0.01152   -0.01849    0.03597
 35 Pd   -0.00319   -0.00484    0.02231
 36 Pd   -0.00022    0.00361   -0.00915
 37 Pd    0.00038   -0.00620    0.00312
 38 Pd    0.00254   -0.00322    0.00096
 39 Pd   -0.00658   -0.00120   -0.01945

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.666    11.666   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.754    68.754   1.4% ||
Hamiltonian:                                11.555     0.055   0.0% |
 Atomic:                                     3.339     2.629   0.1% |
  XC Correction:                             0.709     0.709   0.0% |
 Calculate atomic Hamiltonians:              4.683     4.683   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 3.433     3.433   0.1% |
LCAO initialization:                        81.913     0.514   0.0% |
 LCAO eigensolver:                           7.675     0.003   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.362     0.362   0.0% |
  Potential matrix:                          7.181     7.181   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              71.942    71.942   1.4% ||
 Set positions (LCAO WFS):                   1.782     0.383   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.992     0.992   0.0% |
  ST tci:                                    0.314     0.314   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.988     0.988   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                4854.421   332.779   6.6% |--|
 Davidson:                                3980.098   821.455  16.2% |-----|
  Apply H:                                 377.247   368.875   7.3% |--|
   HMM T:                                    8.372     8.372   0.2% |
  Subspace diag:                           690.056     0.028   0.0% |
   calc_h_matrix:                          496.524   126.897   2.5% ||
    Apply H:                               369.627   360.559   7.1% |--|
     HMM T:                                  9.067     9.067   0.2% |
   diagonalize:                             14.547    14.547   0.3% |
   rotate_psi:                             178.958   178.958   3.5% ||
  calc. matrices:                         1515.961   767.779  15.1% |-----|
   Apply H:                                748.182   731.331  14.4% |-----|
    HMM T:                                  16.851    16.851   0.3% |
  diagonalize:                             263.166   263.166   5.2% |-|
  rotate_psi:                              312.214   312.214   6.1% |-|
 Density:                                  321.692     0.005   0.0% |
  Atomic density matrices:                   0.984     0.984   0.0% |
  Mix:                                     129.539   129.539   2.6% ||
  Multipole moments:                         0.081     0.081   0.0% |
  Pseudo density:                          191.083   191.078   3.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              206.145     1.125   0.0% |
  Atomic:                                   47.150    32.518   0.6% |
   XC Correction:                           14.632    14.632   0.3% |
  Calculate atomic Hamiltonians:            94.130    94.130   1.9% ||
  Communicate:                               0.059     0.059   0.0% |
  Poisson:                                   0.772     0.772   0.0% |
  XC 3D grid:                               62.909    62.909   1.2% |
 Orthonormalize:                            13.707     0.002   0.0% |
  calc_s_matrix:                             2.334     2.334   0.0% |
  inverse-cholesky:                          0.353     0.353   0.0% |
  projections:                               7.674     7.674   0.2% |
  rotate_psi_s:                              3.343     3.343   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.132    48.132   0.9% |
-------------------------------------------------------------------
Total:                                              5077.454 100.0%

Memory usage: 1019.21 MiB
Date: Mon Mar 27 10:44:20 2023
