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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 09:13:50 2023
Arch:   x86_64
Pid:    37301
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.64 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 09:16:15  -149.920241
iter:   2 09:17:10  -141.193157  -1.27  -1.20
iter:   3 09:18:04  -151.977017  -1.43  -1.26
iter:   4 09:18:58  -135.280595  -1.43  -1.22
iter:   5 09:19:54  -126.938619  -0.60  -1.32
iter:   6 09:20:50  -121.377151  -1.63  -1.68
iter:   7 09:21:47  -117.753795  -2.04  -1.79
iter:   8 09:22:42  -116.366767  -1.90  -1.84
iter:   9 09:23:37  -116.958134  -2.40  -1.99
iter:  10 09:24:31  -115.794555  -2.63  -2.01
iter:  11 09:25:25  -115.634923  -2.92  -2.17
iter:  12 09:26:19  -115.496166c -2.88  -2.26
iter:  13 09:27:14  -115.385208c -3.24  -2.36
iter:  14 09:28:09  -115.441456c -3.33  -2.47
iter:  15 09:29:03  -115.280025c -3.55  -2.52
iter:  16 09:29:57  -115.263621c -3.82  -2.83
iter:  17 09:30:51  -115.259362c -3.93  -3.06
iter:  18 09:31:46  -115.261921c -4.52  -3.19
iter:  19 09:32:40  -115.258172c -5.11  -3.18
iter:  20 09:33:35  -115.258100c -5.21  -3.34
iter:  21 09:34:31  -115.256946c -5.40  -3.42
iter:  22 09:35:28  -115.257075c -6.03  -3.55
iter:  23 09:36:25  -115.256736c -5.80  -3.56
iter:  24 09:37:22  -115.256820c -5.96  -3.63
iter:  25 09:38:18  -115.257169c -5.94  -3.68
iter:  26 09:39:15  -115.257043c -6.14  -3.71
iter:  27 09:40:12  -115.257124c -6.46  -3.85
iter:  28 09:41:09  -115.256813c -6.50  -3.96
iter:  29 09:42:05  -115.256737c -6.53  -4.09c
iter:  30 09:43:03  -115.256649c -6.76  -4.23c
iter:  31 09:44:01  -115.256637c -7.51c -4.32c

Converged after 31 iterations.

Dipole moment: (-6.526681, 0.183184, 0.047150) |e|*Ang

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

Kinetic:       -186.983491
Potential:      +17.439311
External:        +0.000000
XC:             +58.312516
Entropy (-ST):   -2.223878
Local:           -2.913034
--------------------------
Free energy:   -116.368576
Extrapolated:  -115.256637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52298    1.45005
  0   299     -0.49958    1.35204
  0   300     -0.44803    1.10956
  0   301     -0.41610    0.95041

  1   298     -0.42943    1.01702
  1   299     -0.40205    0.88066
  1   300     -0.38832    0.81368
  1   301     -0.36438    0.70117


Fermi level: -0.42603

No gap

Forces in eV/Ang:
  0 Pd    0.07442    0.03991   -0.01415
  1 Au   -0.00388   -0.00356   -0.27181
  2 Pd    0.01709    0.00341    0.22574
  3 Pd    0.12384    0.07331   -0.05136
  4 Pd   -0.00635    0.42387    0.17410
  5 Pd   -0.00486   -0.12489   -0.15048
  6 Pd    0.06128   -0.11858   -0.04114
  7 Pd   -0.00192    0.08852    0.19743
  8 Pd    0.09259   -0.07795   -0.21603
  9 Pd   -0.00035   -0.12153   -0.11273
 10 Pd    0.06895   -0.04270   -0.00905
 11 Pd    0.12955    0.00436    0.09708
 12 Au    0.21264   -0.00091   -0.27473
 13 Pd    0.12477   -0.07834   -0.07795
 14 Pd   -0.14289   -0.42040    0.03149
 15 Au    0.17174    0.16992    0.00729
 16 Pd   -0.11027    0.12065    0.35608
 17 Au   -0.00263   -0.13999    0.29717
 18 Pd   -0.04472    0.06918   -0.08654
 19 Pd    0.00297    0.12681   -0.06245
 20 Pd   -0.08181   -0.09201    0.11083
 21 Au    0.00949    0.00325   -0.30136
 22 Pd   -0.01807    0.00172    0.21963
 23 Pd   -0.11910    0.23348    0.09308
 24 Pd    0.00850    0.28674    0.03473
 25 Pd    0.00523    0.00018    0.03890
 26 Pd   -0.05926   -0.11856   -0.07369
 27 Pd    0.00354   -0.05463    0.06235
 28 Pd   -0.09111   -0.08621   -0.20994
 29 Au    0.00102    0.00670    0.30770
 30 Pd   -0.07638    0.09141    0.11723
 31 Au   -0.18087   -0.00218   -0.48682
 32 Pd   -0.16782   -0.00007   -0.17714
 33 Pd   -0.11798   -0.22658    0.06790
 34 Pd    0.14415   -0.28131   -0.10762
 35 Au   -0.16733   -0.00256    0.18699
 36 Pd    0.10922    0.12064    0.32046
 37 Pd    0.00520    0.06108    0.06978
 38 Pd    0.04392    0.07702   -0.08181
 39 Pd   -0.00214   -0.00847   -0.19703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995651    0.003991    9.998585    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993269    2.005092    9.972819    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989919    2.005788   12.028021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006041    0.007331   12.000311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987575    0.042387   14.028304    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993170    1.992959   13.995847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994337    1.993590   16.012228    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993465    0.008852   16.036085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997468   -0.007795   18.000186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993622    1.993294   18.010517    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995104    4.006624    9.999095    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006612    6.016778   10.009708    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009473    6.016251   11.977975    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006134    4.003060   11.997652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973921    3.968855   14.014044    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010831    6.033334   14.011624    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977182    6.028407   16.051950    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993394    3.996896   16.046059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983737    4.017812   18.013135    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993953    6.029023   18.015544    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990923   -0.009201   10.011083    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983711    2.005773    9.969864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997297    2.005619   12.027411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970852    0.023348   12.014755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999954    0.028674   14.014368    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983284    2.005465   14.014784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.993178    1.993592   16.008973    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983116   -0.005463   16.022578    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.989993   -0.008621   18.000796    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982864    2.006118   18.052559    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.991466    4.020036   10.011723    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.964674    6.016124    9.951318    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982322    6.016335   11.987733    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970964    3.988237   12.012237    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013519    3.982764   14.000133    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.966029    6.016086   14.029594    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010026    6.028406   16.048389    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983282    4.017003   16.023320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003496    4.018597   18.013609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982548    6.015495   18.002087    ( 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 09:45:29  -122.004953  -1.63
iter:   2 09:46:28  -162.113491  -1.17  -1.81
iter:   3 09:47:27  -120.265433  -1.80  -1.40
iter:   4 09:48:27  -115.858023  -2.25  -1.96
iter:   5 09:49:27  -115.504314  -2.86  -2.40
iter:   6 09:50:26  -115.437044  -3.18  -2.62
iter:   7 09:51:25  -115.451102c -3.79  -2.76
iter:   8 09:52:24  -115.396220c -4.08  -2.68
iter:   9 09:53:23  -115.390375c -3.97  -2.97
iter:  10 09:54:24  -115.388424c -4.68  -3.11
iter:  11 09:55:24  -115.385904c -4.94  -3.18
iter:  12 09:56:25  -115.385162c -4.67  -3.30
iter:  13 09:57:24  -115.386515c -5.15  -3.47
iter:  14 09:58:23  -115.392671c -5.15  -3.43
iter:  15 09:59:23  -115.385240c -5.35  -3.24
iter:  16 10:00:23  -115.385098c -5.59  -3.80
iter:  17 10:01:23  -115.384948c -5.96  -3.93
iter:  18 10:02:22  -115.384746c -6.17  -3.93
iter:  19 10:03:24  -115.384592c -6.38  -4.06c
iter:  20 10:04:25  -115.384513c -6.48  -4.25c
iter:  21 10:05:27  -115.384641c -7.06  -4.37c
iter:  22 10:06:28  -115.384575c -7.08  -4.30c
iter:  23 10:07:30  -115.384611c -7.36  -4.55c
iter:  24 10:08:30  -115.384650c -7.29  -4.61c
iter:  25 10:09:32  -115.384669c -7.65c -4.74c

Converged after 25 iterations.

Dipole moment: (-7.285976, -3.688883, 0.052526) |e|*Ang

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

Kinetic:       -191.787284
Potential:      +21.667422
External:        +0.000000
XC:             +58.775256
Entropy (-ST):   -2.229042
Local:           -2.925542
--------------------------
Free energy:   -116.499190
Extrapolated:  -115.384669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52241    1.43142
  0   299     -0.50090    1.33999
  0   300     -0.45387    1.11838
  0   301     -0.42092    0.95421

  1   298     -0.43270    1.01309
  1   299     -0.40024    0.85190
  1   300     -0.39619    0.83215
  1   301     -0.37457    0.72932


Fermi level: -0.43008

No gap

Forces in eV/Ang:
  0 Pd   -0.00401    0.05663   -0.00182
  1 Au    0.01294   -0.00743   -0.16408
  2 Pd    0.02014   -0.01435   -0.07051
  3 Pd    0.01036    0.08564   -0.02732
  4 Pd   -0.01634   -0.02781    0.03015
  5 Pd    0.02136    0.01802    0.00743
  6 Pd   -0.05422   -0.00910    0.08968
  7 Pd    0.01166   -0.01428   -0.01153
  8 Pd    0.01601    0.01873   -0.03531
  9 Pd    0.00551   -0.08583    0.03414
 10 Pd   -0.00620   -0.05713   -0.00259
 11 Pd    0.08661    0.00724   -0.05629
 12 Au   -0.14463    0.01028    0.06626
 13 Pd    0.01058   -0.07088    0.03631
 14 Pd    0.02853    0.02858    0.04932
 15 Au   -0.02538   -0.04662    0.16390
 16 Pd    0.05503   -0.00483   -0.05428
 17 Au    0.01290    0.05896   -0.08502
 18 Pd   -0.05811   -0.01264    0.00553
 19 Pd    0.00749    0.06383    0.03990
 20 Pd   -0.02058    0.02178    0.03104
 21 Au   -0.01123   -0.00421   -0.17129
 22 Pd   -0.01775   -0.01424   -0.07708
 23 Pd    0.01180   -0.04075   -0.01418
 24 Pd    0.01793    0.05683    0.06324
 25 Pd   -0.02289   -0.01946    0.13922
 26 Pd    0.05439   -0.01189    0.02612
 27 Pd   -0.00917    0.09049    0.05982
 28 Pd   -0.01440    0.01271   -0.03836
 29 Au   -0.00629   -0.01435    0.15044
 30 Pd   -0.01884   -0.02082    0.03109
 31 Au   -0.03908    0.00425   -0.19160
 32 Pd    0.08146    0.00973    0.00607
 33 Pd    0.01495    0.04395   -0.06841
 34 Pd   -0.04232   -0.04416    0.08318
 35 Au    0.05886    0.02480   -0.10679
 36 Pd   -0.05863   -0.00497    0.02345
 37 Pd   -0.00892   -0.08345    0.05551
 38 Pd    0.05828   -0.00653    0.00178
 39 Pd   -0.00708    0.00314    0.00533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996376    0.010393    9.998183    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994533    2.004277    9.951889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992239    2.004372   12.024251    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008990    0.017210   11.996733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985806    0.046006   14.034044    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995281    1.992897   13.994313    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989725    1.990850   16.020775    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994629    0.008741   16.037916    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000519   -0.007067   17.993280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994180    1.982660   18.012291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995521    4.000128    9.998692    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.017447    6.017584   10.005429    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997920    6.017289   11.980563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009119    3.994614   12.000178    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974660    3.965368   14.019570    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010853    6.031157   14.028502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981130    6.029753   16.051827    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994673    4.000793   16.041893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977110    4.017575   18.012381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994765    6.037486   18.018674    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987570   -0.008376   10.015949    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982707    2.005391    9.947745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995205    2.004188   12.022875    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970243    0.022740   12.014724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001918    0.038861   14.021367    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981022    2.003477   14.029620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997838    1.990567   16.010521    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982232    0.002962   16.029648    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987130   -0.008636   17.993670    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982236    2.004752   18.072642    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.988374    4.019300   10.016692    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.957918    6.016525    9.924292    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.988096    6.017329   11.985652    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970694    3.989278   12.006274    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011389    3.973956   14.007001    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.969498    6.018585   14.021520    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005694    6.029737   16.055674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982448    4.009397   16.030063    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010128    4.019104   18.012543    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981791    6.015687   17.999627    ( 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 10:11:01  -116.846777  -2.53
iter:   2 10:12:02  -133.843899  -1.72  -2.11
iter:   3 10:13:03  -116.835477  -2.30  -1.63
iter:   4 10:14:05  -115.483463  -2.82  -2.21
iter:   5 10:15:07  -115.426339  -3.58  -2.80
iter:   6 10:16:08  -115.416648c -4.15  -3.04
iter:   7 10:17:09  -115.415654c -4.73  -3.25
iter:   8 10:18:10  -115.411135c -4.70  -3.24
iter:   9 10:19:12  -115.411498c -5.31  -3.51
iter:  10 10:20:11  -115.410861c -5.70  -3.51
iter:  11 10:21:12  -115.410530c -5.35  -3.62
iter:  12 10:22:11  -115.410604c -6.01  -3.83
iter:  13 10:23:12  -115.410584c -6.25  -3.95
iter:  14 10:24:10  -115.410365c -6.15  -3.82
iter:  15 10:25:11  -115.410251c -6.43  -4.14c
iter:  16 10:26:10  -115.410281c -6.48  -4.12c
iter:  17 10:27:11  -115.410224c -6.82  -4.28c
iter:  18 10:28:11  -115.410149c -6.93  -4.41c
iter:  19 10:29:11  -115.410167c -7.46c -4.55c

Converged after 19 iterations.

Dipole moment: (-7.382728, -5.492139, 0.056437) |e|*Ang

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

Kinetic:       -194.002181
Potential:      +23.463590
External:        +0.000000
XC:             +59.170965
Entropy (-ST):   -2.225804
Local:           -2.929640
--------------------------
Free energy:   -116.523070
Extrapolated:  -115.410167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52242    1.41780
  0   299     -0.50561    1.34606
  0   300     -0.45771    1.12090
  0   301     -0.42544    0.96015

  1   298     -0.43561    1.01098
  1   299     -0.40279    0.84809
  1   300     -0.39897    0.82949
  1   301     -0.38031    0.74055


Fermi level: -0.43341

No gap

Forces in eV/Ang:
  0 Pd   -0.01530    0.00522    0.00996
  1 Au    0.01180    0.00761   -0.12062
  2 Pd   -0.02884   -0.00277   -0.05299
  3 Pd   -0.03202   -0.03253    0.02799
  4 Pd    0.00993   -0.03862   -0.00456
  5 Pd   -0.01621    0.00776    0.04835
  6 Pd   -0.00076    0.02908    0.07007
  7 Pd    0.00119    0.01476   -0.04360
  8 Pd   -0.00561    0.00730    0.01100
  9 Pd    0.01164   -0.01165    0.00973
 10 Pd   -0.00170   -0.00647    0.01601
 11 Pd    0.00337   -0.00116    0.01613
 12 Au    0.00293    0.00462   -0.00568
 13 Pd   -0.03354    0.02298    0.02772
 14 Pd    0.00047    0.02876    0.01147
 15 Au   -0.01208    0.01071   -0.04989
 16 Pd   -0.01438   -0.01700   -0.04783
 17 Au   -0.00229   -0.03126    0.03872
 18 Pd   -0.00698   -0.00733   -0.00062
 19 Pd   -0.00612    0.01074    0.04240
 20 Pd    0.01038    0.03010   -0.00311
 21 Au   -0.02110   -0.00905   -0.08955
 22 Pd    0.04318    0.00002   -0.07419
 23 Pd    0.01472    0.00595   -0.05215
 24 Pd    0.00191   -0.03826    0.01949
 25 Pd    0.01344    0.01314    0.01237
 26 Pd    0.00223    0.02884    0.08130
 27 Pd   -0.00191   -0.00277    0.03562
 28 Pd    0.00719    0.02320    0.01637
 29 Au   -0.01251   -0.02169    0.12541
 30 Pd   -0.00441   -0.03125    0.00383
 31 Au    0.00678    0.00863   -0.10735
 32 Pd    0.02266    0.00534    0.06712
 33 Pd    0.01413   -0.00347   -0.04612
 34 Pd    0.01303    0.02753    0.03495
 35 Au   -0.00943   -0.00973    0.02823
 36 Pd    0.02962   -0.01516   -0.04507
 37 Pd   -0.00406   -0.00548    0.00741
 38 Pd    0.00849   -0.02165    0.00496
 39 Pd    0.00597    0.01599    0.00485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995054    0.013862    9.999221    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.996533    2.004892    9.926805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989609    2.003453   12.016950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006675    0.017464   11.998590    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986310    0.044424   14.036577    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994072    1.993318   13.999166    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987994    1.992901   16.033003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995250    0.010949   16.033990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001461   -0.006178   17.990903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995884    1.976284   18.013768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995774    3.996451   10.000518    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022891    6.017788   10.006133    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994456    6.018297   11.979724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006631    3.993716   12.004397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974408    3.965769   14.023434    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010070    6.032352   14.029149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980455    6.028670   16.047244    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994897    3.997827   16.046372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973305    4.016845   18.011619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994335    6.042877   18.025071    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987154   -0.004615   10.018035    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.979658    2.004101    9.925985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999744    2.003609   12.012545    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971347    0.024251   12.008497    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.003005    0.039434   14.026869    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981819    2.004327   14.037461    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999783    1.992470   16.021154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981641    0.005840   16.037344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986472   -0.006071   17.991910    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.980396    2.001467   18.098140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986212    4.015428   10.019726    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.955219    6.017775    9.897457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.992622    6.018416   11.992547    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971866    3.988290   11.998263    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012786    3.972612   14.013798    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.969008    6.018367   14.022585    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008140    6.028881   16.054336    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981613    4.005836   16.034079    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.014122    4.016898   18.012381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982228    6.017759   17.998381    ( 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 10:30:41  -116.015634  -2.78
iter:   2 10:31:41  -123.816702  -2.11  -2.29
iter:   3 10:32:40  -115.792805  -2.58  -1.81
iter:   4 10:33:40  -115.443857  -3.31  -2.50
iter:   5 10:34:39  -115.434739  -4.03  -3.08
iter:   6 10:35:40  -115.428453c -4.51  -3.09
iter:   7 10:36:40  -115.425262c -5.10  -3.35
iter:   8 10:37:39  -115.424181c -5.08  -3.47
iter:   9 10:38:40  -115.424462c -5.67  -3.64
iter:  10 10:39:39  -115.423962c -5.83  -3.68
iter:  11 10:40:39  -115.424046c -5.85  -3.87
iter:  12 10:41:38  -115.423712c -6.29  -4.01c
iter:  13 10:42:38  -115.423709c -6.38  -4.03c
iter:  14 10:43:37  -115.423619c -6.76  -4.21c
iter:  15 10:44:38  -115.423566c -6.44  -4.09c
iter:  16 10:45:38  -115.423621c -7.15  -4.57c
iter:  17 10:46:37  -115.423594c -7.56c -4.57c

Converged after 17 iterations.

Dipole moment: (-7.306389, -6.240992, 0.060327) |e|*Ang

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

Kinetic:       -196.817769
Potential:      +25.788439
External:        +0.000000
XC:             +59.640560
Entropy (-ST):   -2.223170
Local:           -2.923239
--------------------------
Free energy:   -116.535179
Extrapolated:  -115.423594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52637    1.41455
  0   299     -0.51073    1.34774
  0   300     -0.46325    1.12483
  0   301     -0.43133    0.96589

  1   298     -0.44078    1.01315
  1   299     -0.40818    0.85123
  1   300     -0.40210    0.82165
  1   301     -0.38562    0.74323


Fermi level: -0.43815

No gap

Forces in eV/Ang:
  0 Pd   -0.00128   -0.01309   -0.00976
  1 Au   -0.00213    0.00229   -0.03285
  2 Pd   -0.00950    0.00321   -0.02181
  3 Pd   -0.01006    0.00532   -0.00080
  4 Pd   -0.01622    0.00379   -0.01431
  5 Pd   -0.00382    0.00684    0.00682
  6 Pd   -0.01473    0.01346    0.02237
  7 Pd   -0.00222   -0.00635   -0.01762
  8 Pd   -0.00615   -0.00871    0.02934
  9 Pd    0.00440    0.01128    0.03169
 10 Pd    0.00323    0.01474   -0.00151
 11 Pd   -0.01463   -0.00307    0.03348
 12 Au   -0.00394   -0.00569   -0.03977
 13 Pd   -0.01186   -0.00212   -0.00317
 14 Pd   -0.00935    0.00585   -0.01353
 15 Au    0.00072   -0.01335   -0.05178
 16 Pd   -0.00122   -0.01578   -0.00823
 17 Au   -0.00299    0.01124    0.04457
 18 Pd    0.00370    0.00476    0.01764
 19 Pd   -0.00376   -0.01315    0.00474
 20 Pd    0.00151   -0.00126   -0.01635
 21 Au   -0.00378   -0.00029   -0.05058
 22 Pd    0.00135    0.00445   -0.00214
 23 Pd    0.00859    0.00203   -0.02906
 24 Pd    0.01101   -0.00400   -0.01850
 25 Pd    0.01410    0.00082   -0.04283
 26 Pd    0.01158    0.01643    0.04164
 27 Pd    0.00937   -0.00088    0.00655
 28 Pd    0.00465   -0.00225    0.03727
 29 Au   -0.00012   -0.00976    0.07884
 30 Pd   -0.00272    0.00369   -0.00839
 31 Au    0.00901    0.00026   -0.01927
 32 Pd    0.01806   -0.00357    0.00581
 33 Pd    0.00764    0.00011   -0.01934
 34 Pd    0.00872    0.00942   -0.01619
 35 Au    0.00181   -0.00680    0.01942
 36 Pd   -0.00203   -0.01584   -0.01801
 37 Pd    0.00728   -0.00215    0.01666
 38 Pd   -0.00700   -0.00161    0.02469
 39 Pd    0.00766    0.00852    0.01352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994701    0.014019    9.998044    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.996945    2.005216    9.912381    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988056    2.003428   12.011539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005260    0.020013   11.998293    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983868    0.045312   14.036257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993613    1.994326   14.000990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984735    1.994762   16.040580    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995295    0.010611   16.030956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001394   -0.007066   17.993133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997009    1.974403   18.018813    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996377    3.996455   10.000681    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.024116    6.017552   10.010238    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991102    6.017934   11.974369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004930    3.991705   12.005406    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973137    3.965955   14.023472    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010030    6.030455   14.025062    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980779    6.026480   16.045057    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994759    3.999309   16.053015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971721    4.017306   18.013729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993850    6.043879   18.027821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986655   -0.003753   10.017152    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.978216    2.003680    9.909694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000669    2.003837   12.008993    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972671    0.024860   12.002958    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.005146    0.040877   14.026874    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983579    2.004301   14.036026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.002665    1.994657   16.029788    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982646    0.007878   16.041387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986432   -0.005783   17.995358    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.979820    1.999072   18.118919    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984745    4.014892   10.020201    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.954581    6.018186    9.883369    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997201    6.018358   11.994626    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973134    3.988183   11.992596    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.014005    3.971976   14.014378    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.969701    6.017804   14.024184    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.007728    6.026737   16.052868    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982277    4.003355   16.038572    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.015296    4.016245   18.015565    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983267    6.019480   17.999472    ( 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 10:48:08  -115.626709  -3.10
iter:   2 10:49:08  -116.809354  -2.85  -2.53
iter:   3 10:50:08  -115.685909  -3.06  -2.15
iter:   4 10:51:07  -115.433975  -3.98  -2.52
iter:   5 10:52:07  -115.431027c -4.68  -3.36
iter:   6 10:53:07  -115.428793c -5.05  -3.42
iter:   7 10:54:07  -115.428017c -5.31  -3.66
iter:   8 10:55:06  -115.428006c -6.01  -3.77
iter:   9 10:56:00  -115.428123c -6.13  -3.86
iter:  10 10:56:54  -115.428458c -6.33  -3.86
iter:  11 10:57:55  -115.428117c -6.27  -3.90
iter:  12 10:58:53  -115.428044c -6.68  -4.22c
iter:  13 10:59:53  -115.427975c -7.08  -4.35c
iter:  14 11:00:51  -115.427874c -6.68  -4.46c
iter:  15 11:01:51  -115.427902c -7.34  -4.66c
iter:  16 11:02:51  -115.427857c -7.73c -4.65c

Converged after 16 iterations.

Dipole moment: (-7.164781, -6.588501, 0.061338) |e|*Ang

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

Kinetic:       -199.152243
Potential:      +27.734806
External:        +0.000000
XC:             +60.033147
Entropy (-ST):   -2.222491
Local:           -2.932321
--------------------------
Free energy:   -116.539102
Extrapolated:  -115.427857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52908    1.41551
  0   299     -0.51350    1.34903
  0   300     -0.46584    1.12537
  0   301     -0.43483    0.97103

  1   298     -0.44461    1.01989
  1   299     -0.41159    0.85580
  1   300     -0.40408    0.81927
  1   301     -0.38762    0.74100


Fermi level: -0.44063

No gap

Forces in eV/Ang:
  0 Pd    0.00476   -0.00765   -0.01823
  1 Au   -0.00435    0.00053    0.01850
  2 Pd   -0.00119    0.00448   -0.01420
  3 Pd   -0.00155    0.00711   -0.00465
  4 Pd   -0.00158    0.00568   -0.01564
  5 Pd   -0.00317    0.01019    0.01142
  6 Pd   -0.00100    0.00281   -0.00169
  7 Pd   -0.00142   -0.00055   -0.00130
  8 Pd    0.00199   -0.01226    0.01919
  9 Pd   -0.00418    0.00898    0.01684
 10 Pd    0.00344    0.00687   -0.01644
 11 Pd   -0.00983   -0.00125    0.02869
 12 Au   -0.00141    0.00190   -0.01102
 13 Pd   -0.00075   -0.01122   -0.01521
 14 Pd   -0.00018   -0.00733   -0.01221
 15 Au   -0.00405   -0.00302   -0.03644
 16 Pd    0.00252    0.00182    0.00245
 17 Au   -0.00246   -0.00715    0.00427
 18 Pd    0.00286    0.00586    0.02706
 19 Pd   -0.00111   -0.00650   -0.00316
 20 Pd   -0.00180   -0.00759   -0.00980
 21 Au   -0.00054    0.00529   -0.00479
 22 Pd   -0.00233    0.00403   -0.00050
 23 Pd   -0.00159    0.00453   -0.01996
 24 Pd    0.00549    0.00257   -0.01481
 25 Pd   -0.00047    0.00458   -0.03186
 26 Pd    0.00716    0.00228    0.00192
 27 Pd   -0.00140    0.00301   -0.00158
 28 Pd   -0.00005   -0.01709    0.01985
 29 Au    0.00601   -0.00336    0.03057
 30 Pd    0.00020    0.00860   -0.00756
 31 Au    0.00090   -0.00303    0.01936
 32 Pd    0.00801    0.00071   -0.01638
 33 Pd   -0.00256   -0.00823   -0.01069
 34 Pd    0.00628   -0.00543   -0.01335
 35 Au    0.00353   -0.00180    0.00712
 36 Pd    0.00121    0.00255   -0.00442
 37 Pd    0.00051   -0.00579    0.00964
 38 Pd   -0.00293    0.00939    0.02795
 39 Pd    0.00160    0.00391    0.00733

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.490    16.490   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.443    89.443   1.4% ||
Hamiltonian:                                12.250     0.080   0.0% |
 Atomic:                                     1.896     0.703   0.0% |
  XC Correction:                             1.193     1.193   0.0% |
 Calculate atomic Hamiltonians:              6.686     6.686   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.509     3.509   0.1% |
LCAO initialization:                        78.041     0.447   0.0% |
 LCAO eigensolver:                           7.218     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.357     0.357   0.0% |
  Potential matrix:                          6.694     6.694   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              68.591    68.591   1.0% |
 Set positions (LCAO WFS):                   1.785     0.357   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.960     0.960   0.0% |
  ST tci:                                    0.357     0.357   0.0% |
  mktci:                                     0.108     0.108   0.0% |
PWDescriptor:                                0.597     0.597   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6324.919   181.955   2.8% ||
 Davidson:                                5462.143  1182.055  18.0% |------|
  Apply H:                                 440.332   431.052   6.6% |--|
   HMM T:                                    9.280     9.280   0.1% |
  Subspace diag:                           899.806     0.031   0.0% |
   calc_h_matrix:                          618.164   174.337   2.7% ||
    Apply H:                               443.826   433.804   6.6% |--|
     HMM T:                                 10.023    10.023   0.2% |
   diagonalize:                             15.650    15.650   0.2% |
   rotate_psi:                             265.962   265.962   4.1% |-|
  calc. matrices:                         1980.021  1100.674  16.8% |------|
   Apply H:                                879.347   860.572  13.1% |----|
    HMM T:                                  18.775    18.775   0.3% |
  diagonalize:                             432.533   432.533   6.6% |--|
  rotate_psi:                              527.396   527.396   8.0% |--|
 Density:                                  400.584     0.006   0.0% |
  Atomic density matrices:                   1.374     1.374   0.0% |
  Mix:                                     159.790   159.790   2.4% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          239.306   239.301   3.6% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              256.580     1.425   0.0% |
  Atomic:                                   44.999    21.271   0.3% |
   XC Correction:                           23.728    23.728   0.4% |
  Calculate atomic Hamiltonians:           137.982   137.982   2.1% ||
  Communicate:                               0.431     0.431   0.0% |
  Poisson:                                   1.054     1.054   0.0% |
  XC 3D grid:                               70.689    70.689   1.1% |
 Orthonormalize:                            23.658     0.002   0.0% |
  calc_s_matrix:                             4.057     4.057   0.1% |
  inverse-cholesky:                          0.357     0.357   0.0% |
  projections:                              12.958    12.958   0.2% |
  rotate_psi_s:                              6.283     6.283   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.958    35.958   0.5% |
-------------------------------------------------------------------
Total:                                              6557.729 100.0%

Memory usage: 1003.88 MiB
Date: Mon Mar 27 11:03:08 2023
