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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 07:56:44 2023
Arch:   x86_64
Pid:    31183
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.46 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     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 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 07:59:11  -147.849426
iter:   2 08:00:05  -138.971652  -1.30  -1.21
iter:   3 08:00:59  -152.049742  -1.39  -1.27
iter:   4 08:01:52  -134.419071  -1.37  -1.22
iter:   5 08:02:46  -124.206501  -0.64  -1.33
iter:   6 08:03:39  -118.737512  -1.71  -1.71
iter:   7 08:04:32  -116.378262  -2.18  -1.81
iter:   8 08:05:25  -115.031842  -1.96  -1.86
iter:   9 08:06:19  -116.433597  -2.41  -2.02
iter:  10 08:07:13  -114.891528  -2.73  -2.00
iter:  11 08:08:07  -114.786670  -3.24  -2.19
iter:  12 08:09:01  -114.631799c -2.92  -2.24
iter:  13 08:09:55  -114.489239c -2.98  -2.36
iter:  14 08:10:50  -114.425869c -3.33  -2.53
iter:  15 08:11:44  -114.478385c -3.62  -2.67
iter:  16 08:12:37  -114.424612c -3.82  -2.62
iter:  17 08:13:30  -114.393699c -4.33  -2.69
iter:  18 08:14:24  -114.390143c -4.32  -2.85
iter:  19 08:15:17  -114.389057c -4.49  -2.95
iter:  20 08:16:11  -114.390162c -4.71  -3.01
iter:  21 08:17:05  -114.390819c -5.00  -3.07
iter:  22 08:17:59  -114.400579c -4.94  -3.14
iter:  23 08:18:52  -114.391066c -4.85  -3.07
iter:  24 08:19:46  -114.390534c -5.50  -3.28
iter:  25 08:20:40  -114.388978c -5.14  -3.38
iter:  26 08:21:33  -114.388130c -5.37  -3.51
iter:  27 08:22:27  -114.387822c -5.50  -3.61
iter:  28 08:23:20  -114.388134c -6.05  -3.79
iter:  29 08:24:14  -114.388214c -5.95  -3.70
iter:  30 08:25:07  -114.388119c -6.60  -3.85
iter:  31 08:26:01  -114.388175c -6.42  -4.01c
iter:  32 08:26:56  -114.388143c -6.93  -4.12c
iter:  33 08:27:51  -114.388018c -6.88  -4.26c
iter:  34 08:28:45  -114.388051c -7.27  -4.39c
iter:  35 08:29:39  -114.387943c -7.52c -4.35c

Converged after 35 iterations.

Dipole moment: (-6.011590, -0.011016, 0.039391) |e|*Ang

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

Kinetic:       -178.310687
Potential:      +11.506791
External:        +0.000000
XC:             +56.451161
Entropy (-ST):   -2.183904
Local:           -2.943256
--------------------------
Free energy:   -115.479895
Extrapolated:  -114.387943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48648    1.46971
  0   299     -0.43612    1.25232
  0   300     -0.38881    1.02135
  0   301     -0.38161    0.98534

  1   298     -0.40770    1.11529
  1   299     -0.39809    1.06765
  1   300     -0.39351    1.04481
  1   301     -0.36354    0.89537


Fermi level: -0.38454

No gap

Forces in eV/Ang:
  0 Pd    0.07201   -0.04828    0.07014
  1 Pd    0.19872   -0.06940    0.06927
  2 Au    0.17569   -0.38707    0.06105
  3 Pd    0.13119   -0.11520   -0.05369
  4 Pd    0.12372    0.00143    0.16671
  5 Pd   -0.00104   -0.27066   -0.00022
  6 Pd   -0.00554   -0.23527    0.12157
  7 Pd    0.01475    0.00017    0.06257
  8 Pd   -0.00359   -0.00906   -0.25714
  9 Pd    0.00077   -0.11425   -0.12255
 10 Au    0.30322    0.06850   -0.66708
 11 Pd    0.06670    0.07689    0.17325
 12 Pd    0.39728    0.28046    0.03431
 13 Pd    0.16811    0.11091   -0.11579
 14 Pd    0.27476   -0.00037    0.04568
 15 Pd   -0.14903    0.26484   -0.10418
 16 Pd    0.12217    0.23696    0.23662
 17 Au   -0.15524    0.00230    0.30840
 18 Pd    0.00610    0.00720    0.00819
 19 Pd   -0.00506    0.10993   -0.08931
 20 Pd   -0.07018    0.07981    0.18223
 21 Pd   -0.18791   -0.19001   -0.08145
 22 Pd   -0.12190   -0.25202   -0.18739
 23 Pd   -0.13073    0.13430   -0.07658
 24 Pd   -0.13577    0.14345   -0.00845
 25 Pd    0.01398   -0.40161    0.16228
 26 Pd    0.00006   -0.36227    0.23175
 27 Pd   -0.00903    0.10625    0.21005
 28 Pd    0.00621   -0.00177   -0.22089
 29 Pd   -0.00245   -0.11689   -0.10323
 30 Pd   -0.22123   -0.08934    0.03993
 31 Au   -0.10956    0.30208   -0.53505
 32 Pd   -0.38972    0.25467   -0.20058
 33 Au   -0.22483   -0.20810   -0.13588
 34 Au   -0.36878   -0.17444   -0.17251
 35 Au    0.18907    0.53573    0.03076
 36 Pd   -0.12420    0.37000    0.34718
 37 Au    0.15650   -0.16836    0.52172
 38 Pd    0.00263    0.00320    0.05591
 39 Pd    0.00257    0.12523   -0.07338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995410   -0.004828   10.007014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013528    1.998507   10.006927    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005778    1.966740   12.011552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006775   -0.011520   12.000078    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000581    0.000143   14.027566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993553    1.978381   14.010873    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987655    1.981920   16.028499    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995132    0.000017   16.022599    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987850   -0.000906   17.996076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993734    1.994022   18.009535    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.018531    4.017744    9.933292    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000326    6.024031   10.017325    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.027937    6.044388   12.008878    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010467    4.021986   11.993868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015685    4.010858   14.015463    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978754    6.042826   14.000477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000426    6.040039   16.040004    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978133    4.011124   16.047182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988819    4.011615   18.022609    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993150    6.027335   18.012859    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992086    0.007981   10.018223    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963970    1.986447    9.991855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986914    1.980245   11.986709    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969688    0.013430   11.997789    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985527    0.014345   14.010050    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984160    1.965287   14.027123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999110    1.969220   16.039517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981859    0.010625   16.037347    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999725   -0.000177   17.999700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982517    1.993759   18.011467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.976981    4.001961   10.003993    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.971806    6.046550    9.946495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.960132    6.041809   11.985389    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.960279    3.990084   11.991859    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.962226    3.993450   13.993643    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.001669    6.069915   14.013971    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986684    6.053342   16.051061    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.998412    3.994059   16.068514    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999367    4.011215   18.027381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983019    6.028865   18.014451    ( 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 08:31:05  -128.109712  -1.26
iter:   2 08:32:02  -195.238216  -0.86  -1.65
iter:   3 08:33:01  -122.842200  -1.52  -1.27
iter:   4 08:33:59  -115.556189  -1.91  -1.85
iter:   5 08:34:57  -114.997204  -2.72  -2.25
iter:   6 08:35:55  -114.931554  -2.54  -2.38
iter:   7 08:36:55  -114.802879c -3.44  -2.37
iter:   8 08:37:54  -114.634344c -3.48  -2.47
iter:   9 08:38:52  -114.622929c -3.73  -2.78
iter:  10 08:39:50  -114.613364c -4.31  -2.88
iter:  11 08:40:49  -114.609749c -4.82  -3.00
iter:  12 08:41:48  -114.605111c -4.46  -3.06
iter:  13 08:42:45  -114.611418c -4.55  -3.21
iter:  14 08:43:43  -114.607516c -4.99  -3.19
iter:  15 08:44:43  -114.606249c -5.33  -3.32
iter:  16 08:45:42  -114.605593c -5.08  -3.51
iter:  17 08:46:41  -114.605415c -5.35  -3.56
iter:  18 08:47:39  -114.605014c -5.57  -3.63
iter:  19 08:48:38  -114.604604c -5.83  -3.70
iter:  20 08:49:37  -114.605073c -6.42  -3.79
iter:  21 08:50:36  -114.604359c -5.95  -3.72
iter:  22 08:51:34  -114.604338c -6.23  -3.89
iter:  23 08:52:32  -114.604377c -6.27  -3.98
iter:  24 08:53:30  -114.604428c -6.56  -4.02c
iter:  25 08:54:29  -114.604481c -6.76  -4.34c
iter:  26 08:55:30  -114.604399c -7.03  -4.48c
iter:  27 08:56:28  -114.604454c -6.84  -4.20c
iter:  28 08:57:27  -114.604419c -7.48c -4.61c

Converged after 28 iterations.

Dipole moment: (-7.551906, -1.356649, 0.044844) |e|*Ang

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

Kinetic:       -182.556169
Potential:      +14.961731
External:        +0.000000
XC:             +57.063987
Entropy (-ST):   -2.201327
Local:           -2.973305
--------------------------
Free energy:   -115.705083
Extrapolated:  -114.604419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48785    1.45272
  0   299     -0.43667    1.22811
  0   300     -0.39353    1.01653
  0   301     -0.38836    0.99065

  1   298     -0.40550    1.07623
  1   299     -0.40133    1.05546
  1   300     -0.38953    0.99653
  1   301     -0.36573    0.87813


Fermi level: -0.39023

No gap

Forces in eV/Ang:
  0 Pd    0.05637   -0.02517   -0.02925
  1 Pd    0.06187   -0.05189   -0.01158
  2 Au    0.00993    0.11167   -0.08830
  3 Pd    0.04008    0.03273   -0.02289
  4 Pd    0.08186    0.03155    0.11568
  5 Pd   -0.00371   -0.06920    0.07310
  6 Pd    0.04321   -0.05655    0.01308
  7 Pd    0.00046    0.01143    0.01913
  8 Pd    0.01678    0.00682   -0.01579
  9 Pd   -0.00637   -0.09582    0.01545
 10 Au    0.03695    0.00801   -0.19715
 11 Pd    0.02745    0.07394   -0.05310
 12 Pd   -0.08242   -0.05446   -0.11144
 13 Pd   -0.11046   -0.05573   -0.09930
 14 Pd   -0.04081   -0.00093   -0.02157
 15 Pd    0.02432    0.04557    0.12463
 16 Pd   -0.00198    0.03075    0.05432
 17 Au    0.06625   -0.00861    0.01230
 18 Pd    0.03860   -0.00169    0.14764
 19 Pd   -0.00913    0.09338    0.08205
 20 Pd   -0.06426    0.04626   -0.05192
 21 Pd   -0.01544   -0.06118   -0.06448
 22 Pd   -0.05318   -0.07716   -0.00758
 23 Pd   -0.03815   -0.03138   -0.07832
 24 Pd   -0.05357    0.00435    0.02962
 25 Pd   -0.00823    0.00075    0.08866
 26 Pd   -0.03263    0.02331    0.02846
 27 Pd   -0.00335   -0.00670    0.08387
 28 Pd   -0.01402    0.01178    0.06167
 29 Pd    0.00458   -0.12740    0.10640
 30 Pd   -0.08826   -0.01954   -0.02918
 31 Au   -0.00815    0.03545   -0.16971
 32 Pd    0.09428    0.02315   -0.00265
 33 Au    0.13223    0.09786   -0.06798
 34 Au    0.09114    0.07165    0.20470
 35 Au   -0.08766   -0.15073    0.01866
 36 Pd    0.02041   -0.04805   -0.05964
 37 Au   -0.09659    0.08325   -0.18505
 38 Pd   -0.02898   -0.00490    0.06369
 39 Pd    0.00871    0.10323    0.03266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001820   -0.007883   10.004969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.021989    1.992570   10.006611    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008849    1.973128   12.003582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.012286   -0.009668   11.997184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.010118    0.003268   14.040946    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993175    1.968341   14.018070    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991845    1.973547   16.031235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995352    0.001144   16.025228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989460   -0.000342   17.991458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993116    1.983224   18.009597    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.025783    4.019349    9.905928    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003825    6.032229   10.014159    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.024551    6.042365   11.998310    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001590    4.017818   11.982708    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014938    4.010761   14.013883    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979374    6.050470   14.011511    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001686    6.045890   16.048173    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.982809    4.010303   16.052067    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992694    4.011534   18.037248    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992190    6.037842   18.019876    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984920    0.013487   10.015280    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.960212    1.978157    9.984534    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.980224    1.969643   11.983730    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.964374    0.011939   11.989162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.978634    0.016483   14.012867    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983515    1.960577   14.037789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995897    1.967201   16.045081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981421    0.011231   16.048110    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998418    0.000962   18.003143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982939    1.979818   18.020717    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.965653    3.998973   10.001596    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.969698    6.053640    9.923406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.964775    6.047123   11.982739    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970625    3.997244   11.983544    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.966810    3.998429   14.011750    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.995287    6.061451   14.016176    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987214    6.053017   16.049322    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.990763    4.000253   16.056502    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996544    4.010770   18.034320    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983908    6.040524   18.016794    ( 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 08:58:54  -115.843515  -2.34
iter:   2 08:59:53  -126.488154  -1.91  -2.17
iter:   3 09:00:52  -115.259642  -2.39  -1.73
iter:   4 09:01:51  -114.669263  -2.99  -2.38
iter:   5 09:02:50  -114.657049  -3.87  -2.87
iter:   6 09:03:48  -114.656010c -4.00  -2.92
iter:   7 09:04:47  -114.642549c -4.61  -3.02
iter:   8 09:05:45  -114.636835c -4.61  -3.15
iter:   9 09:06:43  -114.635946c -5.09  -3.43
iter:  10 09:07:42  -114.636636c -5.61  -3.57
iter:  11 09:08:40  -114.635588c -5.59  -3.54
iter:  12 09:09:40  -114.635770c -5.66  -3.72
iter:  13 09:10:40  -114.635729c -6.21  -3.88
iter:  14 09:11:41  -114.635815c -5.95  -3.90
iter:  15 09:12:39  -114.635490c -6.15  -3.96
iter:  16 09:13:37  -114.635443c -6.76  -4.25c
iter:  17 09:14:36  -114.635457c -6.79  -4.31c
iter:  18 09:15:35  -114.635347c -7.07  -4.34c
iter:  19 09:16:35  -114.635357c -7.49c -4.62c

Converged after 19 iterations.

Dipole moment: (-7.939290, -1.894489, 0.049097) |e|*Ang

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

Kinetic:       -185.840418
Potential:      +17.688691
External:        +0.000000
XC:             +57.599518
Entropy (-ST):   -2.202227
Local:           -2.982035
--------------------------
Free energy:   -115.736471
Extrapolated:  -114.635357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48672    1.44289
  0   299     -0.43784    1.22739
  0   300     -0.39653    1.02487
  0   301     -0.38898    0.98712

  1   298     -0.40660    1.07507
  1   299     -0.40396    1.06196
  1   300     -0.38643    0.97436
  1   301     -0.36554    0.87066


Fermi level: -0.39156

No gap

Forces in eV/Ang:
  0 Pd    0.03975   -0.00140   -0.02145
  1 Pd    0.00602   -0.03443   -0.05541
  2 Au   -0.04875    0.04047   -0.04352
  3 Pd   -0.04787   -0.01245    0.02175
  4 Pd   -0.04348   -0.02423   -0.02806
  5 Pd    0.00851    0.05162    0.01367
  6 Pd   -0.01349    0.08140    0.03953
  7 Pd    0.04107   -0.01772    0.04942
  8 Pd    0.02298    0.00830    0.05206
  9 Pd   -0.00775   -0.05150    0.03475
 10 Au    0.00315    0.00019   -0.14306
 11 Pd    0.02576    0.05010   -0.04563
 12 Pd   -0.05955   -0.01820   -0.04636
 13 Pd   -0.00711    0.00238    0.02546
 14 Pd    0.00617   -0.00134    0.00702
 15 Pd    0.00282   -0.03338    0.01572
 16 Pd   -0.01726   -0.06113    0.02144
 17 Au   -0.02879    0.00377    0.03918
 18 Pd   -0.01512   -0.01228    0.02949
 19 Pd    0.00874    0.05154    0.05972
 20 Pd   -0.03281    0.00553   -0.09242
 21 Pd    0.00391   -0.00806   -0.02525
 22 Pd    0.04112    0.08787    0.08047
 23 Pd    0.04022   -0.02462    0.00444
 24 Pd    0.02977   -0.02044    0.02882
 25 Pd    0.00294    0.00515   -0.02469
 26 Pd    0.00488    0.03167    0.03977
 27 Pd   -0.02712   -0.03105   -0.00981
 28 Pd   -0.02267   -0.00798    0.07031
 29 Pd    0.01074   -0.01157    0.03896
 30 Pd   -0.02006   -0.00152    0.00923
 31 Au   -0.01851   -0.00187   -0.11334
 32 Pd    0.05944   -0.06359    0.00986
 33 Au    0.01588    0.01366   -0.08447
 34 Au   -0.00744   -0.01241   -0.05857
 35 Au    0.01052    0.01184   -0.02510
 36 Pd    0.00151   -0.00788    0.01835
 37 Au    0.03674   -0.00855    0.05558
 38 Pd    0.00801    0.00053    0.03260
 39 Pd   -0.00262    0.02553    0.01821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008874   -0.009272   10.001880    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.026193    1.986304   10.000306    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004756    1.979470   11.995742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009133   -0.010588   11.998479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008965    0.001687   14.043065    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993999    1.969980   14.022329    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991875    1.979261   16.036969    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000134   -0.000449   16.031947    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992673    0.000798   17.995206    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992003    1.973113   18.013364    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.029384    4.020091    9.878228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008185    6.041141   10.008074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.017184    6.040016   11.989124    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997734    4.016714   11.981215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015831    4.010572   14.014166    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979673    6.049996   14.017266    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000404    6.041538   16.054085    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981023    4.010428   16.058888    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992439    4.010119   18.046116    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992815    6.047842   18.029154    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.978376    0.016321   10.003970    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.958922    1.973802    9.978772    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982181    1.975228   11.991447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966730    0.008808   11.986296    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.979199    0.015205   14.017190    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983632    1.958706   14.039263    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995245    1.969425   16.052093    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.978156    0.008107   16.051397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.995358    0.000479   18.012058    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984316    1.973066   18.028448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.958736    3.997524   10.001813    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.966613    6.056607    9.900920    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.972615    6.042320   11.982522    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.975932    4.001132   11.970577    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.967052    3.998589   14.011591    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.994411    6.060537   14.014200    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987373    6.052632   16.051352    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.992338    4.001319   16.059208    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996400    4.010669   18.040731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983948    6.048023   18.019620    ( 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 09:17:57  -115.683991  -2.61
iter:   2 09:18:57  -127.511733  -1.90  -2.19
iter:   3 09:19:58  -115.448487  -2.37  -1.71
iter:   4 09:20:56  -114.694992  -3.02  -2.34
iter:   5 09:21:56  -114.667446  -3.77  -2.92
iter:   6 09:22:56  -114.668786c -4.48  -3.02
iter:   7 09:23:56  -114.656185c -4.98  -3.09
iter:   8 09:24:54  -114.653754c -4.73  -3.37
iter:   9 09:25:54  -114.653036c -5.34  -3.51
iter:  10 09:26:51  -114.652643c -5.89  -3.65
iter:  11 09:27:48  -114.652589c -5.59  -3.76
iter:  12 09:28:49  -114.652441c -6.06  -4.01c
iter:  13 09:29:47  -114.652716c -6.14  -3.94
iter:  14 09:30:44  -114.652205c -6.48  -3.97
iter:  15 09:31:42  -114.652120c -6.56  -4.17c
iter:  16 09:32:40  -114.652148c -6.96  -4.43c
iter:  17 09:33:38  -114.652119c -7.29  -4.54c
iter:  18 09:34:35  -114.652141c -7.37  -4.67c
iter:  19 09:35:33  -114.652124c -7.50c -4.76c

Converged after 19 iterations.

Dipole moment: (-7.965956, -1.449193, 0.052079) |e|*Ang

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

Kinetic:       -189.479661
Potential:      +20.711719
External:        +0.000000
XC:             +58.198284
Entropy (-ST):   -2.201197
Local:           -2.981867
--------------------------
Free energy:   -115.752722
Extrapolated:  -114.652124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48831    1.43931
  0   299     -0.44002    1.22598
  0   300     -0.40036    1.03162
  0   301     -0.38991    0.97941

  1   298     -0.40877    1.07356
  1   299     -0.40682    1.06388
  1   300     -0.38636    0.96167
  1   301     -0.36790    0.87006


Fermi level: -0.39403

No gap

Forces in eV/Ang:
  0 Pd    0.00922    0.00438   -0.02501
  1 Pd   -0.01282   -0.00454   -0.02398
  2 Au   -0.01270    0.00564   -0.01845
  3 Pd   -0.01025   -0.00879    0.03818
  4 Pd   -0.02331   -0.00292   -0.02388
  5 Pd   -0.02050    0.02364   -0.00216
  6 Pd   -0.02104    0.02262    0.01811
  7 Pd   -0.00536   -0.00819    0.00358
  8 Pd    0.00199    0.00242    0.03965
  9 Pd   -0.00404   -0.00593    0.04196
 10 Au    0.01828    0.00726   -0.08271
 11 Pd    0.01385    0.00654   -0.01376
 12 Pd   -0.00865   -0.02605   -0.03764
 13 Pd   -0.01714    0.02867   -0.00312
 14 Pd   -0.00425    0.00428   -0.00168
 15 Pd   -0.01478   -0.02813   -0.02677
 16 Pd   -0.00582   -0.02611    0.01037
 17 Au   -0.00628    0.01575    0.05366
 18 Pd   -0.01449   -0.00373    0.02436
 19 Pd    0.00615    0.00311    0.03961
 20 Pd    0.00368   -0.00024   -0.01959
 21 Pd   -0.00676   -0.00231   -0.01794
 22 Pd    0.03339    0.02122    0.01848
 23 Pd    0.00744   -0.00897   -0.02487
 24 Pd    0.01745   -0.00947   -0.00151
 25 Pd    0.01281    0.01839   -0.02500
 26 Pd    0.02224    0.02678    0.02643
 27 Pd    0.00076    0.00040   -0.01218
 28 Pd    0.00108   -0.00710    0.05846
 29 Pd    0.00437    0.00987    0.01733
 30 Pd   -0.00500   -0.00107    0.00012
 31 Au   -0.01801    0.00398   -0.07146
 32 Pd    0.00532   -0.01149   -0.02304
 33 Au    0.00622    0.00221   -0.06306
 34 Au    0.00218   -0.00836   -0.04232
 35 Au    0.03006    0.00200   -0.00714
 36 Pd    0.00058   -0.02694    0.03565
 37 Au    0.01431   -0.02107    0.07459
 38 Pd    0.00969    0.00512    0.02077
 39 Pd   -0.00485   -0.00178    0.02500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015765   -0.010092    9.995356    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028530    1.980763    9.993077    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001686    1.985158   11.986399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007678   -0.012063   12.005031    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007308    0.001440   14.044008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990534    1.971680   14.026122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989400    1.983145   16.043742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001379   -0.002288   16.036464    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994979    0.001922   18.002473    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990577    1.964038   18.022608    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.036755    4.022282    9.841856    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013785    6.048948   10.001945    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011449    6.033746   11.974869    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990178    4.020149   11.976389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015362    4.011233   14.013511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977251    6.047242   14.018433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999238    6.036834   16.061314    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980490    4.013077   16.073361    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990931    4.008789   18.059136    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993902    6.056262   18.042658    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.973810    0.019329    9.994523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.955836    1.968715    9.970585    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986925    1.978086   11.997209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967383    0.005377   11.977740    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980361    0.013666   14.019738    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.985808    1.959508   14.038853    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997965    1.974451   16.061895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976690    0.007026   16.054175    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.993774   -0.000664   18.027616    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985854    1.967359   18.037923    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.951039    3.995691   10.001192    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.961248    6.061052    9.870338    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.978361    6.039901   11.977312    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982597    4.005435   11.950653    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.968823    3.998636   14.009501    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997536    6.058078   14.012737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987656    6.047663   16.058341    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.993291    3.999856   16.070388    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997198    4.011412   18.049587    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983370    6.054810   18.026118    ( 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 09:36:59  -116.143771  -2.37
iter:   2 09:37:57  -125.269892  -1.89  -2.11
iter:   3 09:38:55  -115.650599  -2.25  -1.77
iter:   4 09:39:53  -114.763216  -3.00  -2.28
iter:   5 09:40:50  -114.685857  -3.64  -2.72
iter:   6 09:41:48  -114.673970c -4.47  -2.92
iter:   7 09:42:47  -114.669907c -4.57  -3.15
iter:   8 09:43:46  -114.663765c -4.58  -3.24
iter:   9 09:44:44  -114.663194c -5.39  -3.49
iter:  10 09:45:42  -114.663299c -5.60  -3.62
iter:  11 09:46:40  -114.663277c -5.78  -3.64
iter:  12 09:47:38  -114.662959c -5.95  -3.80
iter:  13 09:48:35  -114.662685c -6.13  -3.86
iter:  14 09:49:33  -114.662540c -6.37  -4.12c
iter:  15 09:50:33  -114.662445c -6.39  -4.09c
iter:  16 09:51:31  -114.662463c -6.87  -4.33c
iter:  17 09:52:29  -114.662412c -7.34  -4.39c
iter:  18 09:53:27  -114.662463c -7.21  -4.42c
iter:  19 09:54:26  -114.662461c -7.18  -4.49c
iter:  20 09:55:25  -114.662472c -7.78c -4.67c

Converged after 20 iterations.

Dipole moment: (-7.878531, -1.103472, 0.054857) |e|*Ang

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

Kinetic:       -194.079411
Potential:      +24.508450
External:        +0.000000
XC:             +59.012776
Entropy (-ST):   -2.200340
Local:           -3.004118
--------------------------
Free energy:   -115.762642
Extrapolated:  -114.662472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49155    1.43780
  0   299     -0.44423    1.22878
  0   300     -0.40617    1.04256
  0   301     -0.39134    0.96848

  1   298     -0.41353    1.07923
  1   299     -0.40822    1.05279
  1   300     -0.38735    0.94852
  1   301     -0.37200    0.87246


Fermi level: -0.39765

No gap

Forces in eV/Ang:
  0 Pd   -0.01085    0.00669   -0.00586
  1 Pd   -0.02135    0.01388    0.02168
  2 Au    0.00905   -0.02245   -0.00685
  3 Pd    0.00027    0.00478    0.00953
  4 Pd   -0.01829   -0.00305   -0.03203
  5 Pd   -0.00563    0.02841   -0.00307
  6 Pd    0.00020   -0.00661    0.00372
  7 Pd   -0.00437    0.00039   -0.01223
  8 Pd   -0.01399   -0.00770    0.01629
  9 Pd    0.00215    0.02791    0.02092
 10 Au    0.00921    0.00346   -0.00771
 11 Pd   -0.00068   -0.01275    0.00525
 12 Pd    0.01013    0.00596   -0.01827
 13 Pd    0.01054    0.00737   -0.00393
 14 Pd   -0.00793   -0.00283    0.01285
 15 Pd   -0.00891   -0.02510   -0.02750
 16 Pd    0.00178    0.00654    0.00318
 17 Au   -0.00084   -0.00598    0.00898
 18 Pd   -0.00743    0.00265    0.01532
 19 Pd   -0.00205   -0.02409    0.01364
 20 Pd    0.01336   -0.00172    0.03173
 21 Pd    0.00079    0.01411   -0.00835
 22 Pd   -0.00209   -0.00170   -0.02204
 23 Pd    0.01019   -0.00780   -0.00902
 24 Pd    0.01608   -0.00549    0.00159
 25 Pd    0.01005    0.02509   -0.02643
 26 Pd   -0.00210   -0.01135   -0.00285
 27 Pd    0.00027    0.00561   -0.00905
 28 Pd    0.01337   -0.00151    0.00404
 29 Pd   -0.00128    0.01603    0.00967
 30 Pd    0.01125   -0.00395   -0.00508
 31 Au   -0.00406   -0.00309   -0.01199
 32 Pd   -0.01359    0.00728   -0.01381
 33 Au   -0.01137   -0.00115   -0.02544
 34 Au   -0.00501   -0.00341   -0.02531
 35 Au    0.01581   -0.00176    0.00030
 36 Pd    0.00279    0.00387    0.01746
 37 Au    0.00601   -0.00667    0.03594
 38 Pd    0.00731    0.00293    0.02884
 39 Pd   -0.00051   -0.01867    0.02243

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.187    16.187   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.141    87.141   1.2% |
Hamiltonian:                                12.776     0.068   0.0% |
 Atomic:                                     3.140     2.238   0.0% |
  XC Correction:                             0.902     0.902   0.0% |
 Calculate atomic Hamiltonians:              6.365     6.365   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.155     3.155   0.0% |
LCAO initialization:                        81.343     0.434   0.0% |
 LCAO eigensolver:                           7.162     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.373     0.373   0.0% |
  Potential matrix:                          6.622     6.622   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              71.913    71.913   1.0% |
 Set positions (LCAO WFS):                   1.834     0.416   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.977     0.977   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.603     0.603   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6906.480   228.714   3.2% ||
 Davidson:                                5916.561  1230.840  17.2% |------|
  Apply H:                                 497.835   486.950   6.8% |--|
   HMM T:                                   10.884    10.884   0.2% |
  Subspace diag:                          1001.806     0.036   0.0% |
   calc_h_matrix:                          706.353   186.124   2.6% ||
    Apply H:                               520.229   508.057   7.1% |--|
     HMM T:                                 12.172    12.172   0.2% |
   diagonalize:                             16.155    16.155   0.2% |
   rotate_psi:                             279.262   279.262   3.9% |-|
  calc. matrices:                         2133.336  1146.346  16.1% |-----|
   Apply H:                                986.990   964.944  13.5% |----|
    HMM T:                                  22.046    22.046   0.3% |
  diagonalize:                             499.139   499.139   7.0% |--|
  rotate_psi:                              553.606   553.606   7.8% |--|
 Density:                                  461.113     0.008   0.0% |
  Atomic density matrices:                   1.466     1.466   0.0% |
  Mix:                                     177.947   177.947   2.5% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          281.566   281.560   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              278.417     1.612   0.0% |
  Atomic:                                   48.387    26.473   0.4% |
   XC Correction:                           21.914    21.914   0.3% |
  Calculate atomic Hamiltonians:           152.028   152.028   2.1% ||
  Communicate:                               0.137     0.137   0.0% |
  Poisson:                                   1.290     1.290   0.0% |
  XC 3D grid:                               74.963    74.963   1.1% |
 Orthonormalize:                            21.675     0.002   0.0% |
  calc_s_matrix:                             3.740     3.740   0.1% |
  inverse-cholesky:                          0.278     0.278   0.0% |
  projections:                              11.726    11.726   0.2% |
  rotate_psi_s:                              5.929     5.929   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.102    34.102   0.5% |
-------------------------------------------------------------------
Total:                                              7138.671 100.0%

Memory usage: 1008.64 MiB
Date: Mon Mar 27 09:55:42 2023
