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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 09:18:53 2023
Arch:   x86_64
Pid:    1876
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: 181.98 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd 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 Au     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 Au     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 Au     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 Au     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 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 09:21:15  -149.015474
iter:   2 09:22:07  -139.309590  -1.27  -1.20
iter:   3 09:23:12  -133.140788  -1.58  -1.27
iter:   4 09:24:13  -137.663996  -0.66  -1.32
iter:   5 09:25:04  -125.695973  -1.16  -1.48
iter:   6 09:25:56  -119.299925  -2.01  -1.71
iter:   7 09:26:47  -116.660470  -2.19  -1.85
iter:   8 09:27:37  -116.015221  -2.38  -1.90
iter:   9 09:28:30  -115.942776  -2.41  -1.98
iter:  10 09:29:19  -115.512063  -2.56  -2.07
iter:  11 09:30:10  -115.266152  -2.99  -2.21
iter:  12 09:31:01  -115.001498  -2.64  -2.27
iter:  13 09:31:52  -114.983547c -3.22  -2.42
iter:  14 09:32:44  -115.020859c -3.83  -2.46
iter:  15 09:33:35  -114.934072c -3.39  -2.53
iter:  16 09:34:42  -114.913511c -3.72  -2.79
iter:  17 09:35:35  -114.912662c -4.41  -3.23
iter:  18 09:36:23  -114.906145c -4.76  -3.16
iter:  19 09:37:13  -114.904850c -5.15  -3.32
iter:  20 09:38:04  -114.903644c -4.98  -3.37
iter:  21 09:38:54  -114.904139c -5.31  -3.56
iter:  22 09:39:45  -114.903863c -5.62  -3.57
iter:  23 09:40:33  -114.903178c -5.83  -3.63
iter:  24 09:41:24  -114.903267c -6.24  -3.89
iter:  25 09:42:15  -114.903200c -6.54  -3.96
iter:  26 09:43:03  -114.903257c -6.35  -4.02c
iter:  27 09:43:57  -114.903235c -6.61  -4.14c
iter:  28 09:44:47  -114.903260c -6.84  -4.19c
iter:  29 09:45:38  -114.903194c -7.19  -4.12c
iter:  30 09:46:27  -114.903136c -7.09  -4.26c
iter:  31 09:47:16  -114.903127c -7.22  -4.38c
iter:  32 09:48:07  -114.903108c -7.47c -4.50c

Converged after 32 iterations.

Dipole moment: (-4.469668, 0.155120, 0.017913) |e|*Ang

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

Kinetic:       -181.040909
Potential:      +12.765439
External:        +0.000000
XC:             +57.408859
Entropy (-ST):   -2.199137
Local:           -2.936929
--------------------------
Free energy:   -116.002677
Extrapolated:  -114.903108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48409    1.36238
  0   299     -0.46843    1.29255
  0   300     -0.43520    1.13438
  0   301     -0.40875    1.00292

  1   298     -0.45285    1.21979
  1   299     -0.41982    1.05823
  1   300     -0.40150    0.96668
  1   301     -0.37751    0.84791


Fermi level: -0.40816

No gap

Forces in eV/Ang:
  0 Pd    0.01504   -0.05225    0.01866
  1 Au   -0.01009   -0.18389   -0.47916
  2 Pd   -0.13640   -0.11832    0.18684
  3 Pd    0.11606   -0.03928    0.01594
  4 Pd   -0.11904    0.26587   -0.12708
  5 Pd   -0.00535   -0.13101   -0.09356
  6 Pd   -0.24556    0.00312    0.08509
  7 Au    0.16525    0.37403   -0.05447
  8 Pd   -0.18835    0.21303    0.08701
  9 Pd   -0.00736   -0.00230    0.03677
 10 Pd   -0.12067    0.03991   -0.10805
 11 Pd    0.13890    0.13313   -0.01675
 12 Au   -0.17157    0.17085   -0.15007
 13 Au    0.16676    0.04755    0.02916
 14 Pd   -0.25383   -0.25902    0.01736
 15 Pd    0.24641    0.12250   -0.18387
 16 Au   -0.56550   -0.00262   -0.02051
 17 Au    0.16407   -0.37536   -0.02314
 18 Pd   -0.19566   -0.21314    0.08543
 19 Au    0.18237    0.00405    0.82784
 20 Pd   -0.01804   -0.20299    0.14164
 21 Au    0.01165    0.01189   -0.32787
 22 Pd    0.13845   -0.11224    0.20354
 23 Pd   -0.11519   -0.04473    0.07071
 24 Pd    0.12492   -0.00264   -0.12707
 25 Pd    0.00703    0.00407    0.07916
 26 Pd    0.24235    0.00211    0.04651
 27 Pd   -0.11487    0.11293    0.04991
 28 Pd    0.19818    0.08122   -0.03893
 29 Pd    0.00814    0.00200   -0.23256
 30 Pd    0.12201    0.18672    0.01180
 31 Pd   -0.13826   -0.00648    0.10427
 32 Pd    0.12389    0.12434   -0.06492
 33 Pd   -0.11945    0.04107    0.06569
 34 Pd    0.26510    0.00272    0.01706
 35 Pd   -0.26359   -0.00177   -0.00976
 36 Pd    0.41300   -0.00137   -0.02842
 37 Pd   -0.11431   -0.11186    0.07760
 38 Pd    0.20586   -0.07957   -0.04306
 39 Pd   -0.14099   -0.00237   -0.09646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989713   -0.005225   10.001866    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992648    1.987059    9.952084    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974569    1.993616   12.024131    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005262   -0.003928   12.007041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976305    0.026587   13.998187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993122    1.992346   14.001539    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.963653    2.005759   16.024851    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010182    0.037403   16.010896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969374    0.021303   18.030491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992920    2.005217   18.025467    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976143    4.014886    9.989195    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007546    6.029656    9.998325    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971052    6.033427   11.990440    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010333    4.015650   12.008364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962826    3.984993   14.012631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018298    6.028592   13.992508    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.931659    6.016080   16.014291    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010063    3.973359   16.014028    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968643    3.989580   18.030333    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.011893    6.016748   18.104574    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997300   -0.020299   10.014164    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983927    2.006636    9.967213    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.012949    1.994223   12.025802    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971242   -0.004473   12.012519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011595   -0.000264   13.998187    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983464    2.005854   14.018811    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.023339    2.005658   16.020993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971275    0.011293   16.021333    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.018922    0.008122   18.017896    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983576    2.005648   17.998533    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011305    4.029567   10.001180    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.968936    6.015694   10.010427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011493    6.028776   11.998956    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970817    4.015002   12.012016    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.025614    4.011167   14.012601    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.956403    6.016165   14.009919    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.040404    6.016205   16.013500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971331    3.999708   16.024103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.019690    4.002938   18.017483    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968662    6.016105   18.012143    ( 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 09:49:25  -118.601497  -1.51
iter:   2 09:50:17  -117.012868  -2.07  -1.96
iter:   3 09:51:09  -122.552682  -2.06  -2.05
iter:   4 09:52:01  -116.046192  -2.60  -1.79
iter:   5 09:52:52  -115.312663  -3.01  -2.22
iter:   6 09:53:44  -115.151751  -3.10  -2.45
iter:   7 09:56:06  -115.110034c -3.18  -2.66
iter:   8 09:57:00  -115.085087c -4.06  -2.80
iter:   9 09:59:09  -115.080310c -4.56  -2.98
iter:  10 09:59:57  -115.076925c -4.55  -3.07
iter:  11 10:00:42  -115.076886c -4.49  -3.20
iter:  12 10:01:39  -115.076783c -5.15  -3.34
iter:  13 10:02:34  -115.076382c -5.38  -3.42
iter:  14 10:04:06  -115.079324c -5.19  -3.50
iter:  15 10:05:00  -115.074965c -5.20  -3.32
iter:  16 10:05:54  -115.074856c -5.69  -3.75
iter:  17 10:06:49  -115.074870c -5.90  -3.82
iter:  18 10:07:42  -115.074798c -6.48  -3.92
iter:  19 10:08:37  -115.074762c -6.21  -3.99
iter:  20 10:09:31  -115.074833c -6.40  -4.11c
iter:  21 10:10:24  -115.074673c -6.83  -3.97
iter:  22 10:11:19  -115.074695c -7.03  -4.24c
iter:  23 10:12:13  -115.074733c -6.69  -4.31c
iter:  24 10:13:07  -115.074760c -7.40c -4.53c

Converged after 24 iterations.

Dipole moment: (-3.810829, -3.052889, 0.016779) |e|*Ang

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

Kinetic:       -190.180850
Potential:      +20.785230
External:        +0.000000
XC:             +58.416562
Entropy (-ST):   -2.206439
Local:           -2.992483
--------------------------
Free energy:   -116.177979
Extrapolated:  -115.074760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49521    1.38158
  0   299     -0.47145    1.27578
  0   300     -0.43561    1.10355
  0   301     -0.41597    1.00571

  1   298     -0.45760    1.21069
  1   299     -0.42551    1.05336
  1   300     -0.41074    0.97959
  1   301     -0.38623    0.85802


Fermi level: -0.41482

No gap

Forces in eV/Ang:
  0 Pd   -0.01853    0.02552    0.00543
  1 Au    0.01263   -0.02930   -0.15686
  2 Pd   -0.01540    0.01868   -0.11852
  3 Pd    0.01514    0.05574   -0.04209
  4 Pd   -0.02917   -0.01353    0.03590
  5 Pd    0.03240    0.00777   -0.09732
  6 Pd   -0.06270   -0.01384    0.01910
  7 Au   -0.04692   -0.19950    0.10497
  8 Pd   -0.02993    0.04257   -0.00826
  9 Pd    0.00334   -0.00751    0.07792
 10 Pd   -0.02453   -0.01859    0.03709
 11 Pd    0.05582    0.04359    0.00697
 12 Au    0.00508   -0.04649    0.05477
 13 Au   -0.02487   -0.07099   -0.07788
 14 Pd   -0.01647    0.01836   -0.01111
 15 Pd   -0.03356    0.01186    0.12898
 16 Au    0.23537    0.01697    0.04147
 17 Au   -0.04755    0.19102    0.03987
 18 Pd   -0.03589   -0.04221   -0.00171
 19 Au    0.01363    0.00742    0.14461
 20 Pd    0.02368   -0.04187    0.05161
 21 Au   -0.01693   -0.01361   -0.15265
 22 Pd    0.03007   -0.00335   -0.07232
 23 Pd   -0.02963    0.07885   -0.04645
 24 Pd    0.05030    0.02305    0.00542
 25 Pd   -0.03791   -0.01868    0.03008
 26 Pd    0.10226   -0.01295   -0.03426
 27 Pd   -0.03340    0.06584   -0.03622
 28 Pd    0.07617    0.02947    0.00294
 29 Pd   -0.01025   -0.00400   -0.01397
 30 Pd    0.04751    0.02709    0.02486
 31 Pd   -0.08149    0.00253   -0.00829
 32 Pd    0.03219    0.00719   -0.00503
 33 Pd   -0.00675   -0.05195   -0.04093
 34 Pd    0.04548   -0.02635    0.00674
 35 Pd   -0.02645    0.02003   -0.07055
 36 Pd   -0.10668    0.01329    0.08100
 37 Pd   -0.03130   -0.06676    0.01816
 38 Pd    0.08150   -0.02720    0.00762
 39 Pd   -0.09077    0.00286    0.05740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988030   -0.003297   10.002643    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993796    1.981837    9.930362    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971334    1.994039   12.014489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008220    0.001206   12.002995    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971897    0.028503   14.000238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996322    1.991514   13.990575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.954304    2.004402   16.027826    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007491    0.021907   16.020805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964034    0.028223   18.030731    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993166    2.004431   18.033775    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972181    4.013505    9.991601    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014886    6.035691    9.998821    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.969448    6.030848   11.994110    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009883    4.009081   12.000873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.958035    3.983648   14.011726    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017954    6.031299   14.003242    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.948409    6.017759   16.018218    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007294    3.987984   16.017761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962612    3.982696   18.031214    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.015516    6.017546   18.129362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999464   -0.027023   10.021113    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982364    2.005411    9.947781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.017688    1.992501   12.021022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966834    0.002924   12.008709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018207    0.002027   13.997167    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.979730    2.004022   14.022819    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.036636    2.004379   16.018114    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.966491    0.019323   16.018298    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.029044    0.012094   18.017713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982643    2.005270   17.994257    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.017599    4.034601   10.003831    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.959016    6.015869   10.010877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.016265    6.031035   11.997648    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968663    4.010272   12.008701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.033468    4.008544   14.013490    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.950486    6.018162   14.002687    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.034745    6.017528   16.021315    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.966766    3.991599   16.026891    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.030444    3.999214   18.017720    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957773    6.016364   18.016739    ( 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 10:14:28  -115.440589  -2.55
iter:   2 10:15:23  -115.248695  -2.90  -2.46
iter:   3 10:16:16  -115.164697c -3.53  -2.64
iter:   4 10:17:11  -115.238849c -3.80  -2.74
iter:   5 10:18:05  -115.106924c -4.26  -2.60
iter:   6 10:18:58  -115.102199c -4.45  -3.22
iter:   7 10:19:53  -115.100818c -4.71  -3.37
iter:   8 10:20:47  -115.100662c -5.33  -3.52
iter:   9 10:21:42  -115.100807c -5.46  -3.61
iter:  10 10:22:35  -115.100976c -5.57  -3.76
iter:  11 10:23:29  -115.100878c -6.31  -3.93
iter:  12 10:24:26  -115.100700c -5.97  -4.01c
iter:  13 10:25:21  -115.100913c -6.35  -4.06c
iter:  14 10:26:16  -115.100613c -6.50  -3.93
iter:  15 10:27:11  -115.100608c -7.00  -4.43c
iter:  16 10:28:06  -115.100635c -7.32  -4.55c
iter:  17 10:29:01  -115.100661c -7.34  -4.61c
iter:  18 10:29:56  -115.100674c -7.62c -4.70c

Converged after 18 iterations.

Dipole moment: (-3.748750, -3.776894, 0.017243) |e|*Ang

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

Kinetic:       -192.853618
Potential:      +23.017408
External:        +0.000000
XC:             +58.805346
Entropy (-ST):   -2.205795
Local:           -2.966912
--------------------------
Free energy:   -116.203571
Extrapolated:  -115.100674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49801    1.38224
  0   299     -0.47264    1.26904
  0   300     -0.43750    1.09982
  0   301     -0.41800    1.00263

  1   298     -0.46060    1.21234
  1   299     -0.42708    1.04801
  1   300     -0.41637    0.99449
  1   301     -0.38835    0.85543


Fermi level: -0.41747

No gap

Forces in eV/Ang:
  0 Pd   -0.02031   -0.00748    0.01105
  1 Au    0.02806   -0.00416   -0.10404
  2 Pd   -0.01146    0.00681   -0.07813
  3 Pd   -0.01771    0.01811   -0.00927
  4 Pd   -0.00455   -0.00317    0.00930
  5 Pd    0.01010    0.00145    0.04769
  6 Pd    0.07744    0.00121   -0.02408
  7 Au    0.00692    0.00766    0.06312
  8 Pd   -0.03383    0.00712    0.00234
  9 Pd    0.02209    0.00579   -0.01348
 10 Pd   -0.01086   -0.00093    0.02027
 11 Pd    0.01423    0.01507    0.02701
 12 Au    0.02693   -0.00927    0.02040
 13 Au   -0.00008   -0.01436   -0.04013
 14 Pd    0.00037    0.00645    0.00179
 15 Pd    0.00617   -0.01356   -0.02084
 16 Au   -0.00536   -0.00405    0.06620
 17 Au    0.00117   -0.00020    0.04542
 18 Pd   -0.02180   -0.00595   -0.00429
 19 Au    0.01344   -0.00588    0.12842
 20 Pd    0.01695    0.00081   -0.00301
 21 Au   -0.02329   -0.01180   -0.12034
 22 Pd    0.00247    0.02380   -0.09139
 23 Pd    0.03389    0.04948   -0.04060
 24 Pd   -0.02919    0.00371    0.02388
 25 Pd    0.01540    0.00016   -0.03688
 26 Pd   -0.11847   -0.00398   -0.01601
 27 Pd    0.03119   -0.07988   -0.01969
 28 Pd    0.03283    0.03249    0.01745
 29 Pd   -0.00828   -0.01002    0.05660
 30 Pd    0.01084   -0.00429    0.00405
 31 Pd   -0.01250    0.00889   -0.01047
 32 Pd   -0.04146   -0.02849    0.05351
 33 Pd    0.00923   -0.05035   -0.03133
 34 Pd   -0.03575    0.00112   -0.00591
 35 Pd    0.02713    0.00516    0.03650
 36 Pd   -0.03204    0.00150    0.04491
 37 Pd    0.04087    0.08067   -0.01323
 38 Pd    0.01756   -0.03058    0.01234
 39 Pd   -0.01064    0.00821   -0.00555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984885   -0.003430   10.004353    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.997633    1.978556    9.907044    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968194    1.994774   12.001241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007718    0.005602   12.000092    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969085    0.029595   14.001989    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998963    1.991012   13.991060    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.958718    2.003938   16.026504    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007466    0.016629   16.032688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957161    0.032691   18.031315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995889    2.004758   18.036026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968819    4.012858    9.994861    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020224    6.040524   10.002221    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971536    6.028960   11.997863    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010045    4.004497   11.992764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955331    3.983220   14.011566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019088    6.031191   14.005219    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.954098    6.018033   16.027829    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006547    3.993752   16.024807    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956840    3.978383   18.031296    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.019171    6.017217   18.157760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002423   -0.030436   10.024229    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.978911    2.003478    9.923905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.020446    1.994297   12.008441    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968605    0.012066   12.002309    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018018    0.003502   13.999258    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.979882    2.003218   14.020431    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.029127    2.003330   16.015007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.967770    0.013721   16.014692    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.037991    0.017946   18.019618    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981254    2.003910   17.998523    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.022021    4.036797   10.005543    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.952714    6.016991   10.010072    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013779    6.028952   12.003273    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968514    4.002228   12.003617    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.033379    4.007494   14.013229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.950432    6.019679   14.003724    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.029298    6.018305   16.030140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969298    3.997261   16.026758    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.037880    3.993707   18.019198    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.951246    6.017453   18.017947    ( 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 10:31:19  -115.393798  -2.77
iter:   2 10:32:14  -116.195051  -2.77  -2.47
iter:   3 10:33:08  -115.618419  -2.98  -2.23
iter:   4 10:34:03  -115.127604  -3.70  -2.37
iter:   5 10:34:57  -115.120725  -4.47  -3.19
iter:   6 10:35:51  -115.117689c -4.78  -3.30
iter:   7 10:36:45  -115.116788c -4.97  -3.50
iter:   8 10:37:38  -115.116702c -5.61  -3.62
iter:   9 10:38:33  -115.117234c -5.75  -3.71
iter:  10 10:39:26  -115.117513c -5.87  -3.72
iter:  11 10:40:22  -115.116854c -5.82  -3.65
iter:  12 10:41:14  -115.116753c -6.30  -4.04c
iter:  13 10:42:09  -115.116709c -6.80  -4.18c
iter:  14 10:43:04  -115.116562c -6.42  -4.24c
iter:  15 10:43:57  -115.116542c -6.93  -4.45c
iter:  16 10:44:52  -115.116645c -6.99  -4.52c
iter:  17 10:45:46  -115.116523c -7.37  -4.14c
iter:  18 10:46:41  -115.116533c -7.46c -4.64c

Converged after 18 iterations.

Dipole moment: (-3.782919, -4.329929, 0.018076) |e|*Ang

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

Kinetic:       -195.039052
Potential:      +24.794555
External:        +0.000000
XC:             +59.190652
Entropy (-ST):   -2.203919
Local:           -2.960728
--------------------------
Free energy:   -116.218492
Extrapolated:  -115.116533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50071    1.38127
  0   299     -0.47551    1.26879
  0   300     -0.44030    1.09918
  0   301     -0.41908    0.99341

  1   298     -0.46400    1.21463
  1   299     -0.42862    1.04109
  1   300     -0.41984    0.99723
  1   301     -0.39120    0.85505


Fermi level: -0.42040

No gap

Forces in eV/Ang:
  0 Pd   -0.00428   -0.02225   -0.00284
  1 Au    0.01557    0.00392   -0.04892
  2 Pd    0.02624    0.00406   -0.02767
  3 Pd   -0.01998    0.02632    0.00741
  4 Pd    0.03239   -0.00231   -0.00590
  5 Pd   -0.01764    0.00556    0.03198
  6 Pd    0.04620    0.00564   -0.01870
  7 Au    0.00003    0.01629    0.02429
  8 Pd   -0.01483   -0.00616    0.01591
  9 Pd    0.01176    0.00985   -0.00933
 10 Pd    0.00039    0.01008   -0.00580
 11 Pd   -0.01028   -0.00220    0.02110
 12 Au   -0.00307    0.00734   -0.00138
 13 Au   -0.00837   -0.02487   -0.00206
 14 Pd    0.03142    0.00081   -0.00276
 15 Pd   -0.00865   -0.01121   -0.02777
 16 Au   -0.01708   -0.00488    0.04221
 17 Au    0.00446   -0.01603    0.03270
 18 Pd   -0.00263    0.00498    0.00937
 19 Au    0.00889   -0.00641    0.07452
 20 Pd    0.00433    0.00494   -0.02337
 21 Au   -0.01185   -0.00399   -0.09106
 22 Pd   -0.02515    0.00938   -0.04380
 23 Pd    0.02067   -0.01277   -0.00578
 24 Pd   -0.03324    0.00234   -0.00033
 25 Pd    0.00578    0.00943   -0.01083
 26 Pd   -0.04642    0.01093   -0.00244
 27 Pd    0.01749   -0.02809   -0.00338
 28 Pd    0.00360    0.02047    0.02482
 29 Pd   -0.00401   -0.00431    0.01052
 30 Pd   -0.00934   -0.00302   -0.02312
 31 Pd    0.02291    0.00575    0.01570
 32 Pd   -0.00790   -0.00992    0.04794
 33 Pd    0.01163   -0.00261   -0.00909
 34 Pd   -0.03650    0.00176   -0.00258
 35 Pd    0.02308   -0.00468    0.02280
 36 Pd   -0.01971   -0.00803    0.01600
 37 Pd    0.01298    0.02802   -0.02158
 38 Pd   -0.00888   -0.02149    0.01234
 39 Pd    0.01686    0.00565    0.00406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982750   -0.006584   10.004607    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.001682    1.976608    9.885332    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970663    1.995784   11.989831    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005185    0.012878   11.999229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972303    0.030153   14.002134    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997770    1.991524   13.993047    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964689    2.004320   16.023959    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006622    0.012969   16.043246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.951026    0.035141   18.034229    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998701    2.006249   18.037749    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.966665    4.013927    9.995562    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022355    6.043451   10.006866    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971079    6.028853   11.999840    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.008562    3.996954   11.987757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.958283    3.982782   14.010772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017872    6.030159   14.004529    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.958120    6.017828   16.038847    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006217    3.997315   16.033449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952837    3.975790   18.033178    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.022860    6.016307   18.186198    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.004668   -0.032731   10.023419    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.975459    2.001877    9.895724    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.018532    1.995812   11.996071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971147    0.014848   11.998337    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014518    0.005038   13.999451    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.979703    2.003987   14.019233    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.023511    2.004458   16.012813    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969521    0.010017   16.012150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.044352    0.024292   18.024246    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.979895    2.002687   18.000096    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.023717    4.038531   10.002999    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951606    6.018325   10.012630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013293    6.027438   12.012457    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969722    3.998030   11.999617    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.029772    4.006657   14.013010    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.952369    6.019957   14.005527    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.022702    6.017600   16.037787    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970716    4.000946   16.024003    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.041929    3.987367   18.021751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.948752    6.018787   18.020423    ( 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 10:48:00  -115.320375  -2.87
iter:   2 10:48:55  -115.332350  -2.95  -2.51
iter:   3 10:49:50  -115.262816c -3.60  -2.62
iter:   4 10:50:44  -115.130952c -4.17  -2.62
iter:   5 10:51:39  -115.126448c -4.97  -3.19
iter:   6 10:52:34  -115.124859c -4.97  -3.39
iter:   7 10:53:28  -115.124414c -5.27  -3.58
iter:   8 10:54:21  -115.124353c -5.72  -3.70
iter:   9 10:55:15  -115.124526c -5.76  -3.84
iter:  10 10:56:09  -115.124489c -6.15  -3.97
iter:  11 10:57:03  -115.124552c -6.47  -4.16c
iter:  12 10:57:57  -115.124538c -6.72  -4.10c
iter:  13 10:58:52  -115.124386c -6.63  -4.12c
iter:  14 10:59:46  -115.124315c -6.76  -4.40c
iter:  15 11:00:42  -115.124285c -7.23  -4.52c
iter:  16 11:01:35  -115.124285c -7.35  -4.60c
iter:  17 11:02:30  -115.124285c -7.81c -4.76c

Converged after 17 iterations.

Dipole moment: (-3.853298, -4.702579, 0.019739) |e|*Ang

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

Kinetic:       -197.444852
Potential:      +26.765163
External:        +0.000000
XC:             +59.620920
Entropy (-ST):   -2.202030
Local:           -2.964502
--------------------------
Free energy:   -116.225300
Extrapolated:  -115.124285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50322    1.37803
  0   299     -0.47918    1.27064
  0   300     -0.44443    1.10342
  0   301     -0.42096    0.98643

  1   298     -0.46781    1.21715
  1   299     -0.43150    1.03910
  1   300     -0.42280    0.99564
  1   301     -0.39367    0.85109


Fermi level: -0.42367

No gap

Forces in eV/Ang:
  0 Pd    0.00524   -0.00484   -0.01896
  1 Au   -0.00295    0.00271   -0.01104
  2 Pd   -0.01143   -0.00667   -0.00769
  3 Pd   -0.00076    0.00308   -0.00690
  4 Pd    0.01859   -0.00046   -0.00280
  5 Pd   -0.00724    0.00237    0.02681
  6 Pd    0.00126    0.00283    0.00283
  7 Au    0.00837    0.00807    0.00146
  8 Pd    0.00480   -0.00469    0.01947
  9 Pd   -0.00206    0.00151    0.00262
 10 Pd    0.00278    0.00377   -0.02625
 11 Pd   -0.01083   -0.01249    0.02204
 12 Au    0.00743    0.00114   -0.00319
 13 Au    0.00214    0.00634   -0.00141
 14 Pd    0.01991    0.00432    0.00250
 15 Pd   -0.01288   -0.00486   -0.01283
 16 Au   -0.01594   -0.00440    0.00406
 17 Au    0.00239   -0.00561    0.01150
 18 Pd    0.00266    0.00406    0.01660
 19 Au    0.00722   -0.00035    0.01526
 20 Pd   -0.00403   -0.00243   -0.01552
 21 Au    0.00600   -0.00063   -0.01880
 22 Pd    0.00719   -0.00560   -0.00614
 23 Pd   -0.00277    0.00887    0.01187
 24 Pd   -0.01686    0.00544   -0.00084
 25 Pd    0.00547    0.00139   -0.01885
 26 Pd    0.00060   -0.00188    0.00031
 27 Pd   -0.00162    0.00266   -0.00238
 28 Pd   -0.01676    0.00175    0.01235
 29 Pd    0.00924    0.00592   -0.02544
 30 Pd   -0.01321    0.00735   -0.02024
 31 Pd    0.01801   -0.00236    0.01379
 32 Pd   -0.00828   -0.00086   -0.00029
 33 Pd   -0.00021   -0.01031   -0.00041
 34 Pd   -0.01930   -0.00080   -0.00336
 35 Pd    0.01188   -0.00642    0.02840
 36 Pd    0.00518    0.00112   -0.00274
 37 Pd    0.00074    0.00144   -0.01040
 38 Pd   -0.01088   -0.00196    0.01226
 39 Pd    0.01528   -0.00297    0.00128

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.198    17.198   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.281    93.281   1.5% ||
Hamiltonian:                                12.784     0.087   0.0% |
 Atomic:                                     2.164     1.293   0.0% |
  XC Correction:                             0.871     0.871   0.0% |
 Calculate atomic Hamiltonians:              7.450     7.450   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.028     3.028   0.0% |
LCAO initialization:                        78.093     0.420   0.0% |
 LCAO eigensolver:                           6.529     0.003   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.283     0.283   0.0% |
  Potential matrix:                          6.039     6.039   0.1% |
  Sum over cells:                            0.118     0.118   0.0% |
 LCAO to grid:                              69.709    69.709   1.1% |
 Set positions (LCAO WFS):                   1.435     0.337   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.797     0.797   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.814     0.814   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                6001.168   754.681  12.1% |----|
 Davidson:                                4514.337   913.398  14.6% |-----|
  Apply H:                                 420.641   409.169   6.6% |--|
   HMM T:                                   11.472    11.472   0.2% |
  Subspace diag:                           751.886     0.041   0.0% |
   calc_h_matrix:                          540.986   109.488   1.8% ||
    Apply H:                               431.498   418.925   6.7% |--|
     HMM T:                                 12.573    12.573   0.2% |
   diagonalize:                             23.084    23.084   0.4% |
   rotate_psi:                             187.775   187.775   3.0% ||
  calc. matrices:                         1611.735   725.031  11.6% |----|
   Apply H:                                886.703   862.344  13.8% |-----|
    HMM T:                                  24.360    24.360   0.4% |
  diagonalize:                             492.058   492.058   7.9% |--|
  rotate_psi:                              324.619   324.619   5.2% |-|
 Density:                                  450.210     0.008   0.0% |
  Atomic density matrices:                   1.703     1.703   0.0% |
  Mix:                                     187.721   187.721   3.0% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          260.688   260.681   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              263.262     1.710   0.0% |
  Atomic:                                   49.425    31.096   0.5% |
   XC Correction:                           18.329    18.329   0.3% |
  Calculate atomic Hamiltonians:           149.102   149.102   2.4% ||
  Communicate:                               0.280     0.280   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               61.721    61.721   1.0% |
 Orthonormalize:                            18.678     0.003   0.0% |
  calc_s_matrix:                             2.408     2.408   0.0% |
  inverse-cholesky:                          1.032     1.032   0.0% |
  projections:                              10.855    10.855   0.2% |
  rotate_psi_s:                              4.379     4.379   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      32.328    32.328   0.5% |
-------------------------------------------------------------------
Total:                                              6235.708 100.0%

Memory usage: 1007.79 MiB
Date: Mon Mar 27 11:02:49 2023
