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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 09:01:39 2023
Arch:   x86_64
Pid:    97197
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 ...

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

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

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 186.62 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        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 Au     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 09:04:07  -150.252045
iter:   2 09:04:43  -140.069723  -1.27  -1.20
iter:   3 09:05:20  -142.028443  -1.48  -1.27
iter:   4 09:05:56  -155.996804  -1.04  -1.27
iter:   5 09:06:34  -138.336679  -0.58  -1.26
iter:   6 09:07:11  -125.656370  -1.68  -1.66
iter:   7 09:07:49  -118.639828  -1.57  -1.77
iter:   8 09:08:24  -119.321549  -2.07  -1.80
iter:   9 09:09:01  -116.578556  -2.20  -1.87
iter:  10 09:09:39  -115.911823  -2.42  -2.03
iter:  11 09:10:15  -115.762401  -2.82  -2.14
iter:  12 09:10:53  -115.681181c -3.10  -2.20
iter:  13 09:11:30  -115.614053c -3.05  -2.24
iter:  14 09:12:08  -115.564959c -3.26  -2.28
iter:  15 09:12:46  -115.674366c -3.39  -2.38
iter:  16 09:13:24  -115.526999c -3.77  -2.35
iter:  17 09:14:01  -115.503207c -3.56  -2.51
iter:  18 09:14:38  -115.494177c -3.91  -2.69
iter:  19 09:15:17  -115.494105c -3.80  -2.85
iter:  20 09:15:53  -115.482088c -4.54  -3.03
iter:  21 09:16:31  -115.481993c -5.05  -3.19
iter:  22 09:17:09  -115.485464c -4.59  -3.25
iter:  23 09:17:46  -115.479259c -5.04  -3.22
iter:  24 09:18:24  -115.479067c -5.69  -3.56
iter:  25 09:19:01  -115.478752c -5.60  -3.68
iter:  26 09:19:37  -115.478918c -5.88  -3.82
iter:  27 09:20:16  -115.478453c -6.33  -3.87
iter:  28 09:20:54  -115.478427c -6.28  -4.04c
iter:  29 09:21:31  -115.478378c -6.67  -4.08c
iter:  30 09:22:09  -115.478425c -6.41  -4.10c
iter:  31 09:22:46  -115.478500c -6.96  -4.34c
iter:  32 09:23:25  -115.478468c -7.34  -4.52c
iter:  33 09:24:02  -115.478510c -7.71c -4.72c

Converged after 33 iterations.

Dipole moment: (-3.205552, -0.062408, 0.012446) |e|*Ang

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

Kinetic:       -191.549164
Potential:      +20.959477
External:        +0.000000
XC:             +59.149457
Entropy (-ST):   -2.281948
Local:           -2.897306
--------------------------
Free energy:   -116.619484
Extrapolated:  -115.478510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48474    1.27545
  0   299     -0.47506    1.23018
  0   300     -0.44100    1.06395
  0   301     -0.43244    1.02126

  1   298     -0.46457    1.17992
  1   299     -0.44889    1.10313
  1   300     -0.39135    0.81788
  1   301     -0.37995    0.76339


Fermi level: -0.42819

No gap

Forces in eV/Ang:
  0 Au    0.00402    0.00403   -0.38001
  1 Au    0.12436    0.12437   -0.35520
  2 Pd   -0.26293    0.26930   -0.06528
  3 Pd    0.26974   -0.26336   -0.06528
  4 Au   -0.17551   -0.17550    0.03787
  5 Au   -0.00395   -0.00394   -0.00099
  6 Pd   -0.11681    0.27629    0.19640
  7 Pd    0.27657   -0.11710    0.19640
  8 Au    0.00230    0.00231    0.32227
  9 Pd   -0.00237   -0.00280   -0.11958
 10 Pd   -0.00245    0.00240    0.12339
 11 Pd    0.08975   -0.08969    0.20121
 12 Pd    0.15336   -0.27171    0.07851
 13 Pd   -0.11128    0.27070   -0.18403
 14 Pd   -0.13020    0.13328    0.01370
 15 Pd   -0.00200    0.00155    0.01230
 16 Pd    0.00299   -0.27793    0.05518
 17 Pd   -0.26667    0.11391    0.19359
 18 Pd   -0.00086    0.00123   -0.21959
 19 Pd   -0.00397    0.00422   -0.14143
 20 Pd    0.00275   -0.00278    0.12339
 21 Pd   -0.08933    0.08939    0.20121
 22 Pd    0.27113   -0.11171   -0.18403
 23 Pd   -0.27129    0.15292    0.07852
 24 Pd    0.13357   -0.13049    0.01369
 25 Pd    0.00184   -0.00227    0.01230
 26 Pd    0.11419   -0.26695    0.19359
 27 Pd   -0.27765    0.00270    0.05518
 28 Pd    0.00167   -0.00130   -0.21959
 29 Pd    0.00462   -0.00438   -0.14143
 30 Pd   -0.00075   -0.00109    0.11361
 31 Au   -0.12400   -0.12399   -0.31085
 32 Pd   -0.16344    0.11471   -0.04110
 33 Pd    0.11514   -0.16386   -0.04110
 34 Au    0.17652    0.17653    0.00450
 35 Pd    0.00520    0.00493   -0.01827
 36 Pd   -0.00209    0.26819    0.05450
 37 Pd    0.26847   -0.00238    0.05450
 38 Au   -0.00312   -0.00310    0.32060
 39 Pd    0.00385    0.00342   -0.16553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988611    0.000403    9.961999    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006093    2.017885    9.964480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961916    2.032378   11.998919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.020631   -0.026336   11.998919    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970658   -0.017550   14.014682    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993261    2.005053   14.010796    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976528    2.033076   16.035982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021313   -0.011710   16.035982    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988439    0.000231   18.054017    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993420    2.005167   18.009831    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987964    4.011134   10.012339    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002631    6.007373   10.020121    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003545    5.989171   12.013299    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982529    4.037965   11.987044    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975189    4.024223   14.012265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993456    6.016497   14.012124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988508    5.988549   16.021860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.966989    4.022286   16.035701    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988123    4.011017   17.999830    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993260    6.016764   18.007646    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999379   -0.000278   10.012339    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973828    2.014386   10.020121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.026217    1.994277   11.987045    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.955633    0.015292   12.013299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012461   -0.013049   14.012264    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982946    2.005221   14.012124    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010523    1.978753   16.035701    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.954996    0.000270   16.021860    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999271   -0.000130   17.999831    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983224    2.005010   18.007646    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999029    4.010785   10.011361    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.970361    6.003943    9.968915    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982760    6.027813   12.001338    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994276    3.994509   12.001338    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.016756    4.028548   14.011345    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983282    6.016835   14.009068    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998894    6.043161   16.021792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.009609    4.010657   16.021792    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.998792    4.010584   18.053850    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983146    6.016684   18.005237    ( 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 09:25:12  -117.947283  -1.69
iter:   2 09:25:52  -135.179897  -1.66  -2.03
iter:   3 09:26:30  -117.308287  -2.16  -1.61
iter:   4 09:27:09  -115.787839  -2.60  -2.14
iter:   5 09:27:48  -115.681000  -3.24  -2.55
iter:   6 09:28:26  -115.620839c -3.17  -2.68
iter:   7 09:29:06  -115.603600c -3.57  -2.85
iter:   8 09:29:44  -115.614023c -4.19  -3.02
iter:   9 09:30:21  -115.599993c -4.73  -2.97
iter:  10 09:31:00  -115.598010c -4.93  -3.14
iter:  11 09:31:39  -115.596195c -4.59  -3.24
iter:  12 09:32:17  -115.596751c -5.10  -3.39
iter:  13 09:32:57  -115.597017c -5.20  -3.44
iter:  14 09:33:35  -115.597524c -5.49  -3.67
iter:  15 09:34:15  -115.597310c -5.57  -3.54
iter:  16 09:34:54  -115.596378c -5.65  -3.71
iter:  17 09:35:31  -115.596160c -5.96  -3.94
iter:  18 09:36:10  -115.596125c -6.39  -4.08c
iter:  19 09:36:48  -115.596042c -6.42  -4.17c
iter:  20 09:37:22  -115.596110c -6.84  -4.34c
iter:  21 09:37:58  -115.596011c -7.10  -4.31c
iter:  22 09:38:34  -115.596091c -7.03  -4.35c
iter:  23 09:39:10  -115.596137c -7.08  -4.51c
iter:  24 09:39:48  -115.596142c -7.56c -4.68c

Converged after 24 iterations.

Dipole moment: (-3.101149, 2.362520, 0.013492) |e|*Ang

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

Kinetic:       -195.437098
Potential:      +24.311739
External:        +0.000000
XC:             +59.603355
Entropy (-ST):   -2.298030
Local:           -2.925122
--------------------------
Free energy:   -116.745157
Extrapolated:  -115.596142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49188    1.28166
  0   299     -0.48176    1.23442
  0   300     -0.45129    1.08634
  0   301     -0.43749    1.01753

  1   298     -0.46522    1.15491
  1   299     -0.45738    1.11644
  1   300     -0.40657    0.86378
  1   301     -0.38443    0.75719


Fermi level: -0.43398

No gap

Forces in eV/Ang:
  0 Au   -0.01167   -0.01187   -0.05990
  1 Au    0.02489    0.02469   -0.11225
  2 Pd    0.07995   -0.06357   -0.03628
  3 Pd   -0.06351    0.08023   -0.03621
  4 Au    0.03066    0.03039    0.06312
  5 Au    0.01014    0.00988   -0.05489
  6 Pd    0.00264   -0.09839   -0.00061
  7 Pd   -0.09828    0.00254   -0.00059
  8 Au   -0.01276   -0.01295    0.09824
  9 Pd   -0.00095   -0.00136   -0.05901
 10 Pd   -0.01501    0.01360   -0.02814
 11 Pd    0.02789   -0.02513    0.01252
 12 Pd   -0.09343    0.05480   -0.07428
 13 Pd    0.05152   -0.07974    0.02033
 14 Pd    0.00091   -0.00441   -0.00463
 15 Pd    0.00762   -0.00696    0.09082
 16 Pd   -0.01261    0.08992    0.03369
 17 Pd    0.10900   -0.00456   -0.00132
 18 Pd   -0.01577    0.01622    0.03329
 19 Pd   -0.00150    0.00139   -0.01555
 20 Pd    0.01377   -0.01517   -0.02814
 21 Pd   -0.02500    0.02765    0.01254
 22 Pd   -0.07968    0.05147    0.02052
 23 Pd    0.05448   -0.09369   -0.07422
 24 Pd   -0.00417    0.00084   -0.00453
 25 Pd   -0.00680    0.00746    0.09082
 26 Pd   -0.00434    0.10908   -0.00132
 27 Pd    0.08983   -0.01285    0.03371
 28 Pd    0.01659   -0.01615    0.03329
 29 Pd    0.00162   -0.00172   -0.01555
 30 Pd    0.01312    0.01280    0.07036
 31 Au   -0.02270   -0.02290   -0.08834
 32 Pd    0.08663   -0.03680   -0.01753
 33 Pd   -0.03649    0.08666   -0.01748
 34 Au   -0.02843   -0.02870    0.08975
 35 Pd   -0.00829   -0.00861   -0.05189
 36 Pd    0.01428   -0.10136    0.03261
 37 Pd   -0.10124    0.01404    0.03254
 38 Au    0.01264    0.01244    0.09759
 39 Pd    0.00173    0.00133   -0.08029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987580   -0.000646    9.953605    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.009321    2.021095    9.951514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967154    2.028680   11.995112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016942   -0.021076   11.995119    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.972088   -0.016145   14.020718    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994154    2.005921   14.005794    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975863    2.026265   16.037449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.014513   -0.012385   16.037449    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987296   -0.000930   18.065453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993315    2.005022   18.003536    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986579    4.012390   10.010734    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005864    6.004391   10.022819    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996232    5.992052   12.007149    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986354    4.032807   11.987468    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974263    4.024855   14.011949    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994134    6.015876   14.020483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987384    5.994578   16.025353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.974841    4.022754   16.037081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986681    4.012503   18.001158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993093    6.016923   18.005136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000654   -0.001680   10.010735    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970861    2.017594   10.022821    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.021068    1.998094   11.987486    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.958488    0.007952   12.007154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013116   -0.013983   14.011958    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982341    2.005882   14.020484    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011013    1.986609   16.037081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.961019   -0.000878   16.025355    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000793   -0.001610   18.001158    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983407    2.004819   18.005136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000217    4.011941   10.018643    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.967335    6.000898    9.958468    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989376    6.025353   11.999424    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991848    4.001124   11.999429    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.015537    4.027304   14.019547    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982568    6.016089   14.004205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000178    6.036016   16.025181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.002477    4.011916   16.025175    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999918    4.011692   18.065213    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983334    6.016832   17.996648    ( 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 09:40:41  -115.837223  -2.89
iter:   2 09:41:19  -118.307867  -2.67  -2.52
iter:   3 09:41:57  -115.692637  -3.01  -2.02
iter:   4 09:42:32  -115.619596  -3.89  -2.80
iter:   5 09:43:04  -115.619540c -4.51  -3.27
iter:   6 09:43:36  -115.614173c -4.89  -3.23
iter:   7 09:44:08  -115.614344c -4.99  -3.53
iter:   8 09:44:40  -115.613470c -5.57  -3.57
iter:   9 09:45:12  -115.613482c -5.84  -3.75
iter:  10 09:45:43  -115.614661c -5.88  -3.86
iter:  11 09:46:16  -115.613617c -6.09  -3.69
iter:  12 09:46:48  -115.613566c -6.45  -4.05c
iter:  13 09:47:19  -115.613427c -6.67  -4.19c
iter:  14 09:47:51  -115.613433c -6.57  -4.29c
iter:  15 09:48:24  -115.613378c -7.06  -4.51c
iter:  16 09:48:58  -115.613356c -7.49c -4.68c

Converged after 16 iterations.

Dipole moment: (-3.110505, 2.752277, 0.014588) |e|*Ang

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

Kinetic:       -196.626700
Potential:      +25.260270
External:        +0.000000
XC:             +59.789157
Entropy (-ST):   -2.297463
Local:           -2.887353
--------------------------
Free energy:   -116.762088
Extrapolated:  -115.613356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49475    1.28516
  0   299     -0.48382    1.23425
  0   300     -0.45230    1.08088
  0   301     -0.43871    1.01311

  1   298     -0.46641    1.15047
  1   299     -0.45796    1.10894
  1   300     -0.41029    0.87171
  1   301     -0.38784    0.76334


Fermi level: -0.43609

No gap

Forces in eV/Ang:
  0 Au   -0.00209   -0.00225   -0.05472
  1 Au    0.01137    0.01119   -0.09381
  2 Pd    0.02123   -0.03904   -0.02793
  3 Pd   -0.03884    0.02123   -0.02789
  4 Au    0.01218    0.01207   -0.01110
  5 Au   -0.00334   -0.00347    0.00379
  6 Pd    0.01941   -0.02213    0.00083
  7 Pd   -0.02187    0.01929    0.00087
  8 Au   -0.00450   -0.00469    0.09236
  9 Pd   -0.00068   -0.00103   -0.03974
 10 Pd   -0.00259    0.00289   -0.02052
 11 Pd    0.01747   -0.01632    0.01628
 12 Pd   -0.01425    0.03932   -0.03471
 13 Pd    0.00607   -0.01646    0.02377
 14 Pd    0.00496   -0.00485    0.00788
 15 Pd   -0.00493    0.00309    0.00262
 16 Pd   -0.01073    0.01998    0.01333
 17 Pd    0.02154   -0.01938    0.00752
 18 Pd   -0.00719    0.00725    0.00493
 19 Pd   -0.00062    0.00064    0.00115
 20 Pd    0.00303   -0.00273   -0.02054
 21 Pd   -0.01628    0.01727    0.01630
 22 Pd   -0.01624    0.00596    0.02383
 23 Pd    0.03929   -0.01452   -0.03467
 24 Pd   -0.00470    0.00480    0.00797
 25 Pd    0.00331   -0.00520    0.00262
 26 Pd   -0.01918    0.02140    0.00758
 27 Pd    0.02015   -0.01092    0.01332
 28 Pd    0.00758   -0.00748    0.00495
 29 Pd    0.00084   -0.00081    0.00116
 30 Pd    0.00468    0.00440    0.01831
 31 Au   -0.01013   -0.01033   -0.10049
 32 Pd    0.01085   -0.00793    0.01719
 33 Pd   -0.00767    0.01069    0.01718
 34 Au   -0.01092   -0.01107    0.00981
 35 Pd    0.00317    0.00298   -0.00390
 36 Pd    0.01128   -0.01940    0.02127
 37 Pd   -0.01912    0.01109    0.02131
 38 Au    0.00483    0.00463    0.09605
 39 Pd    0.00091    0.00056   -0.03233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986870   -0.001390    9.939234    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.013124    2.024860    9.929095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971145    2.022356   11.988687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010659   -0.017080   11.988704    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973646   -0.014615   14.021366    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993914    2.005651   14.004533    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978162    2.021609   16.039253    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009907   -0.010112   16.039261    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986135   -0.002128   18.086870    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993150    2.004781   17.993913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985615    4.013354   10.007435    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010481    6.000059   10.027670    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991995    5.998100   11.999536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988167    4.029679   11.990517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973997    4.025046   14.013213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993562    6.016163   14.024131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985202    5.998574   16.029186    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979846    4.020370   16.039944    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984944    4.014269   18.001227    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992905    6.017114   18.003579    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001651   -0.002675   10.007433    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966544    2.022167   10.027677    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.017982    1.999882   11.990550    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.964523    0.003656   11.999550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013343   -0.014281   14.013240    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982672    2.005258   14.024131    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008671    1.991591   16.039953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.965042   -0.003103   16.029187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002629   -0.003412   18.001229    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983642    2.004588   18.003581    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001434    4.013098   10.025057    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.963817    5.997340    9.936144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.992732    6.023768   12.001315    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990319    4.004451   12.001321    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014273    4.026007   14.024281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982853    6.016330   14.001626    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.002515    6.031641   16.030285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998154    4.014211   16.030283    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.001122    4.012858   18.087204    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983577    6.017000   17.987127    ( 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 09:49:48  -116.303039  -2.85
iter:   2 09:50:22  -126.611694  -2.00  -2.27
iter:   3 09:50:56  -116.229773  -2.52  -1.74
iter:   4 09:51:30  -115.644908  -3.13  -2.39
iter:   5 09:52:03  -115.630213  -4.02  -3.08
iter:   6 09:52:37  -115.625458c -4.50  -3.26
iter:   7 09:53:12  -115.626636c -4.96  -3.45
iter:   8 09:53:46  -115.624043c -5.19  -3.37
iter:   9 09:54:19  -115.623876c -5.74  -3.66
iter:  10 09:54:54  -115.623672c -6.05  -3.74
iter:  11 09:55:39  -115.623764c -5.71  -3.83
iter:  12 09:56:24  -115.624019c -6.15  -4.05c
iter:  13 09:57:09  -115.623646c -6.49  -4.06c
iter:  14 09:57:55  -115.623515c -6.46  -4.03c
iter:  15 09:58:41  -115.623472c -6.74  -4.42c
iter:  16 09:59:26  -115.623540c -7.15  -4.54c
iter:  17 10:00:07  -115.623493c -7.49c -4.58c

Converged after 17 iterations.

Dipole moment: (-3.100962, 2.921335, 0.014084) |e|*Ang

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

Kinetic:       -198.549654
Potential:      +26.815260
External:        +0.000000
XC:             +60.155881
Entropy (-ST):   -2.296037
Local:           -2.896962
--------------------------
Free energy:   -116.771512
Extrapolated:  -115.623493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49923    1.28625
  0   299     -0.48739    1.23102
  0   300     -0.45544    1.07536
  0   301     -0.44248    1.01073

  1   298     -0.46952    1.14488
  1   299     -0.46151    1.10547
  1   300     -0.41643    0.88106
  1   301     -0.39318    0.76849


Fermi level: -0.44034

No gap

Forces in eV/Ang:
  0 Au    0.00342    0.00330   -0.04626
  1 Au    0.00182    0.00166   -0.03070
  2 Pd    0.00660    0.00291   -0.02535
  3 Pd    0.00323    0.00630   -0.02531
  4 Au   -0.00646   -0.00667   -0.02539
  5 Au   -0.00881   -0.00892    0.01665
  6 Pd   -0.00885    0.00338    0.00718
  7 Pd    0.00365   -0.00912    0.00717
  8 Au    0.00401    0.00380    0.04486
  9 Pd   -0.00137   -0.00157    0.01636
 10 Pd    0.00375   -0.00303   -0.00094
 11 Pd    0.00330   -0.00314    0.00462
 12 Pd    0.00427    0.00005   -0.01818
 13 Pd   -0.03164   -0.00628    0.00394
 14 Pd    0.00331   -0.00249    0.00155
 15 Pd   -0.00810    0.00832   -0.01771
 16 Pd    0.01752    0.00164   -0.00566
 17 Pd   -0.00958    0.00931    0.01079
 18 Pd    0.00347   -0.00331    0.00398
 19 Pd   -0.00124    0.00107    0.01452
 20 Pd   -0.00288    0.00359   -0.00095
 21 Pd   -0.00311    0.00312    0.00458
 22 Pd   -0.00603   -0.03182    0.00396
 23 Pd    0.00039    0.00404   -0.01822
 24 Pd   -0.00237    0.00311    0.00158
 25 Pd    0.00842   -0.00823   -0.01769
 26 Pd    0.00957   -0.00984    0.01079
 27 Pd    0.00192    0.01728   -0.00565
 28 Pd   -0.00302    0.00322    0.00400
 29 Pd    0.00123   -0.00140    0.01455
 30 Pd   -0.00201   -0.00219   -0.00949
 31 Au    0.00026    0.00008   -0.04606
 32 Pd   -0.00046    0.02585    0.01142
 33 Pd    0.02604   -0.00068    0.01141
 34 Au    0.00515    0.00491   -0.01218
 35 Pd    0.00757    0.00742    0.01959
 36 Pd   -0.01851    0.00621   -0.00209
 37 Pd    0.00649   -0.01873   -0.00208
 38 Au   -0.00390   -0.00409    0.05243
 39 Pd    0.00171    0.00149    0.03663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986943   -0.001343    9.927760    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014991    2.026692    9.916847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973956    2.020585   11.982966    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008941   -0.014302   11.982991    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973381   -0.014919   14.019411    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992867    2.004577   14.005409    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977340    2.019647   16.041023    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007996   -0.010979   16.041031    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986157   -0.002147   18.100435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992905    2.004484   17.992454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985597    4.013442   10.006244    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012724    5.997956   10.030079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990096    6.000029   11.994059    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985132    4.027134   11.991777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974130    4.024946   14.013657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992488    6.017211   14.024384    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986789    6.000885   16.030090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981285    4.021191   16.042427    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984693    4.014555   18.001962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992659    6.017336   18.004565    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001770   -0.002727   10.006241    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964452    2.024371   10.030081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015482    1.996815   11.991821    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966490    0.001706   11.994071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013272   -0.014185   14.013695    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983748    2.004151   14.024387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009542    1.992991   16.042437    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.967396   -0.001563   16.030092    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002980   -0.003719   18.001968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983902    2.004306   18.004571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001702    4.013322   10.026876    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.962337    5.995823    9.922415    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.994781    6.026371   12.002868    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992968    4.006463   12.002875    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.014477    4.026166   14.025492    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983784    6.017222   14.002606    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000868    6.030050   16.031944    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996615    4.012518   16.031942    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.001121    4.012818   18.101899    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983903    6.017272   17.987898    ( 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 10:01:13  -115.702173  -3.35
iter:   2 10:01:59  -115.844902  -3.40  -2.73
iter:   3 10:02:41  -115.840981c -3.55  -2.52
iter:   4 10:03:25  -115.628575c -4.25  -2.53
iter:   5 10:04:10  -115.627682c -5.07  -3.52
iter:   6 10:04:56  -115.626584c -5.38  -3.58
iter:   7 10:05:40  -115.626153c -5.67  -3.78
iter:   8 10:06:23  -115.626087c -6.28  -3.91
iter:   9 10:07:07  -115.626421c -6.20  -4.03c
iter:  10 10:07:53  -115.626230c -6.60  -4.15c
iter:  11 10:08:37  -115.626325c -6.89  -4.10c
iter:  12 10:09:20  -115.626221c -6.95  -4.39c
iter:  13 10:10:03  -115.626138c -7.05  -4.59c
iter:  14 10:10:48  -115.626128c -7.60c -4.81c

Converged after 14 iterations.

Dipole moment: (-3.063661, 2.876067, 0.013865) |e|*Ang

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

Kinetic:       -200.507399
Potential:      +28.465971
External:        +0.000000
XC:             +60.474080
Entropy (-ST):   -2.295614
Local:           -2.910972
--------------------------
Free energy:   -116.773935
Extrapolated:  -115.626128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50145    1.28526
  0   299     -0.48985    1.23114
  0   300     -0.45729    1.07246
  0   301     -0.44514    1.01182

  1   298     -0.47233    1.14672
  1   299     -0.46464    1.10890
  1   300     -0.42040    0.88857
  1   301     -0.39547    0.76781


Fermi level: -0.44278

No gap

Forces in eV/Ang:
  0 Au    0.00365    0.00351   -0.02240
  1 Au   -0.00014   -0.00030    0.00063
  2 Pd   -0.00257   -0.00034   -0.01256
  3 Pd   -0.00009   -0.00290   -0.01255
  4 Au   -0.00333   -0.00349   -0.02928
  5 Au   -0.00524   -0.00540    0.02297
  6 Pd   -0.00065    0.00530    0.00676
  7 Pd    0.00558   -0.00088    0.00677
  8 Au    0.00355    0.00335    0.00614
  9 Pd   -0.00092   -0.00111    0.02625
 10 Pd    0.00314   -0.00285   -0.00263
 11 Pd   -0.00022    0.00033    0.00050
 12 Pd    0.00722    0.00085   -0.00793
 13 Pd   -0.01057    0.00280   -0.00094
 14 Pd    0.00281   -0.00114    0.00264
 15 Pd   -0.00381    0.00471   -0.03159
 16 Pd    0.00181   -0.00476    0.00220
 17 Pd   -0.01042    0.00097    0.00651
 18 Pd    0.00375   -0.00345   -0.00073
 19 Pd   -0.00079    0.00059    0.02144
 20 Pd   -0.00267    0.00295   -0.00263
 21 Pd    0.00042   -0.00037    0.00045
 22 Pd    0.00302   -0.01076   -0.00095
 23 Pd    0.00121    0.00706   -0.00793
 24 Pd   -0.00095    0.00260    0.00262
 25 Pd    0.00496   -0.00403   -0.03157
 26 Pd    0.00118   -0.01073    0.00654
 27 Pd   -0.00444    0.00159    0.00219
 28 Pd   -0.00322    0.00353   -0.00072
 29 Pd    0.00079   -0.00097    0.02146
 30 Pd   -0.00225   -0.00236    0.00111
 31 Au    0.00166    0.00150   -0.00495
 32 Pd   -0.00387    0.00824    0.00228
 33 Pd    0.00842   -0.00413    0.00224
 34 Au    0.00121    0.00107   -0.02823
 35 Pd    0.00421    0.00405    0.02074
 36 Pd   -0.00195    0.01001    0.00245
 37 Pd    0.01028   -0.00214    0.00247
 38 Au   -0.00308   -0.00326    0.00883
 39 Pd    0.00083    0.00061    0.03046

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.481    14.481   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     64.649    64.649   1.6% ||
Hamiltonian:                                12.527     0.048   0.0% |
 Atomic:                                     5.158     4.331   0.1% |
  XC Correction:                             0.827     0.827   0.0% |
 Calculate atomic Hamiltonians:              4.522     4.522   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 2.763     2.763   0.1% |
LCAO initialization:                        63.699     0.316   0.0% |
 LCAO eigensolver:                           5.820     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.320     0.320   0.0% |
  Potential matrix:                          5.390     5.390   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              56.356    56.356   1.4% ||
 Set positions (LCAO WFS):                   1.207     0.276   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.666     0.666   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.659     0.659   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                3980.224   147.602   3.5% ||
 Davidson:                                3328.789   635.334  15.3% |-----|
  Apply H:                                 338.066   329.966   7.9% |--|
   HMM T:                                    8.100     8.100   0.2% |
  Subspace diag:                           579.686     0.028   0.0% |
   calc_h_matrix:                          429.880    96.042   2.3% ||
    Apply H:                               333.838   325.027   7.8% |--|
     HMM T:                                  8.810     8.810   0.2% |
   diagonalize:                             15.547    15.547   0.4% |
   rotate_psi:                             134.231   134.231   3.2% ||
  calc. matrices:                         1258.356   591.032  14.2% |-----|
   Apply H:                                667.324   651.186  15.6% |-----|
    HMM T:                                  16.138    16.138   0.4% |
  diagonalize:                             271.521   271.521   6.5% |--|
  rotate_psi:                              245.828   245.828   5.9% |-|
 Density:                                  317.961     0.005   0.0% |
  Atomic density matrices:                   0.883     0.883   0.0% |
  Mix:                                     123.153   123.153   3.0% ||
  Multipole moments:                         0.068     0.068   0.0% |
  Pseudo density:                          193.852   193.848   4.7% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              173.132     1.168   0.0% |
  Atomic:                                   23.734     8.286   0.2% |
   XC Correction:                           15.448    15.448   0.4% |
  Calculate atomic Hamiltonians:            93.530    93.530   2.2% ||
  Communicate:                               0.253     0.253   0.0% |
  Poisson:                                   0.752     0.752   0.0% |
  XC 3D grid:                               53.695    53.695   1.3% ||
 Orthonormalize:                            12.739     0.002   0.0% |
  calc_s_matrix:                             2.129     2.129   0.1% |
  inverse-cholesky:                          0.346     0.346   0.0% |
  projections:                               7.072     7.072   0.2% |
  rotate_psi_s:                              3.189     3.189   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.614    28.614   0.7% |
-------------------------------------------------------------------
Total:                                              4164.891 100.0%

Memory usage: 1010.07 MiB
Date: Mon Mar 27 10:11:04 2023
