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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 07:51:01 2023
Arch:   x86_64
Pid:    69754
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: -8145073.452994

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: 182.08 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 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 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 Au     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 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 07:53:15  -148.961823
iter:   2 07:54:02  -142.856460  -1.29  -1.21
iter:   3 07:54:50  -158.364564  -1.40  -1.25
iter:   4 07:55:37  -133.940713  -1.55  -1.20
iter:   5 07:56:24  -123.125633  -0.63  -1.32
iter:   6 07:56:59  -118.692026  -1.73  -1.69
iter:   7 07:57:33  -117.374668  -2.22  -1.80
iter:   8 07:58:07  -118.036108  -1.96  -1.85
iter:   9 07:58:40  -115.890745  -2.57  -1.89
iter:  10 07:59:14  -115.463061  -2.70  -2.00
iter:  11 07:59:47  -115.370908  -2.55  -2.07
iter:  12 08:00:21  -115.168618c -2.88  -2.18
iter:  13 08:00:56  -115.066945  -3.16  -2.28
iter:  14 08:01:30  -116.023554  -2.93  -2.43
iter:  15 08:02:03  -115.015864  -3.37  -2.15
iter:  16 08:02:37  -114.971550  -3.62  -2.58
iter:  17 08:03:11  -114.955889c -4.05  -2.80
iter:  18 08:03:44  -114.954165c -4.13  -2.94
iter:  19 08:04:18  -114.949088c -4.51  -3.00
iter:  20 08:04:52  -114.948099c -4.86  -3.08
iter:  21 08:05:26  -114.950746c -4.75  -3.27
iter:  22 08:06:00  -114.947012c -5.46  -3.34
iter:  23 08:06:34  -114.947587c -5.53  -3.58
iter:  24 08:07:07  -114.947030c -5.79  -3.69
iter:  25 08:07:41  -114.946832c -6.10  -3.94
iter:  26 08:08:15  -114.946969c -6.34  -4.09c
iter:  27 08:08:48  -114.946820c -6.78  -4.16c
iter:  28 08:09:22  -114.947184c -6.61  -4.20c
iter:  29 08:09:56  -114.946817c -7.02  -4.12c
iter:  30 08:10:29  -114.946859c -7.32  -4.37c
iter:  31 08:11:03  -114.946887c -7.55c -4.52c

Converged after 31 iterations.

Dipole moment: (-1.290533, -0.061138, -0.006624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -179.758650
Potential:       +8.125644
External:        +0.000000
XC:             +60.982249
Entropy (-ST):   -2.270584
Local:           -3.160837
--------------------------
Free energy:   -116.082179
Extrapolated:  -114.946887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50154    1.43573
  0   301     -0.47151    1.30659
  0   302     -0.43457    1.13132
  0   303     -0.41971    1.05772

  1   300     -0.45874    1.24767
  1   301     -0.44204    1.16782
  1   302     -0.42709    1.09439
  1   303     -0.40796    0.99902


Fermi level: -0.40816

No gap

Forces in eV/Ang:
  0 Pd    0.00448   -0.00011    0.22462
  1 Pd   -0.08728    0.08706    0.19259
  2 Pd    0.10607   -0.00406   -0.20000
  3 Pd   -0.27709    0.00498   -0.09372
  4 Pd    0.14691   -0.13883    0.06277
  5 Pd   -0.26179    0.01147   -0.28565
  6 Pd   -0.00387   -0.11785    0.19510
  7 Pd   -0.37918    0.00329    0.19880
  8 Pd    0.00724   -0.00275   -0.23234
  9 Pd   -0.17383   -0.19067    0.08496
 10 Pd   -0.00272    0.00027    0.25334
 11 Pd   -0.09085   -0.09256    0.21997
 12 Pd   -0.00746    0.00394   -0.07306
 13 Pd   -0.00212   -0.00694   -0.10283
 14 Pd   -0.00128    0.12869   -0.18473
 15 Pd   -0.25421   -0.00218   -0.27906
 16 Pd   -0.11771    0.12311    0.06652
 17 Au   -0.56851   -0.00236   -0.04676
 18 Pd   -0.13433    0.00125   -0.12159
 19 Pd   -0.18321    0.19813    0.06914
 20 Au    0.00087    0.00275   -0.33306
 21 Pd    0.08782    0.09925    0.16378
 22 Pd   -0.11257    0.25914   -0.24842
 23 Pd    0.28215   -0.11055   -0.20676
 24 Au   -0.18208   -0.18728   -0.33686
 25 Au    0.35116    0.18215   -0.17610
 26 Au    0.00044   -0.22128    0.30508
 27 Pd    0.36722   -0.11659    0.32173
 28 Pd   -0.00776   -0.00055    0.05312
 29 Pd    0.19463   -0.07209   -0.01987
 30 Pd    0.00571    0.00214    0.24461
 31 Pd    0.08733   -0.09564    0.18658
 32 Pd    0.00194   -0.26023   -0.11896
 33 Pd    0.00774    0.11219   -0.21764
 34 Pd   -0.01064    0.14166   -0.44157
 35 Pd    0.26615   -0.14335   -0.13800
 36 Au    0.16965    0.21729    0.12286
 37 Pd    0.42305    0.11893    0.09604
 38 Au    0.17725    0.00124    0.83255
 39 Pd    0.18372    0.06729   -0.04250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988658   -0.000011   10.022462    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984929    2.014153   10.019259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998816    2.005042   11.985448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965948    0.000498   11.996075    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002900   -0.013883   14.017172    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967478    2.006594   13.982330    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987822    1.993663   16.035852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.955739    0.000329   16.036222    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988933   -0.000275   17.998556    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976273    1.986380   18.030285    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987937    4.010922   10.025334    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984571    6.007086   10.021997    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987463    6.016736   11.998141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993444    4.010201   11.995164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988081    4.023763   13.992421    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.968236    6.016125   13.982989    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976438    6.028653   16.022995    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.936806    4.010659   16.011667    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974776    4.011020   18.009630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975336    6.036155   18.028704    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999191    0.000275    9.966694    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991544    2.015372   10.016378    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987847    2.031361   11.980606    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.010977   -0.011055   11.984772    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.980896   -0.018728   13.977209    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.017878    2.023663   13.993284    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999148    1.983320   16.046850    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.019484   -0.011659   16.048516    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998328   -0.000055   18.027101    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.002225    1.998238   18.019803    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999675    4.011109   10.024461    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991495    6.006778   10.018658    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999298    5.990319   11.993551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983535    4.022114   11.983683    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998040    4.025061   13.966738    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.009377    6.002007   13.997095    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.016068    6.038071   16.028628    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.025066    4.022787   16.025946    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.016829    4.011018   18.105045    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.001133    6.023071   18.017540    ( 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 08:12:07  -128.997586  -1.27
iter:   2 08:12:42  -201.053283  -0.85  -1.65
iter:   3 08:13:16  -123.751441  -1.55  -1.25
iter:   4 08:13:52  -116.178231  -1.93  -1.85
iter:   5 08:14:28  -115.541285  -2.63  -2.22
iter:   6 08:15:03  -115.456611  -2.73  -2.38
iter:   7 08:15:39  -115.788816  -3.13  -2.40
iter:   8 08:16:15  -115.202080  -3.32  -2.26
iter:   9 08:16:50  -115.181468  -3.76  -2.78
iter:  10 08:17:25  -115.179516c -4.17  -2.90
iter:  11 08:18:01  -115.172165c -4.62  -2.98
iter:  12 08:18:37  -115.168238c -4.42  -3.08
iter:  13 08:19:12  -115.169127c -4.70  -3.26
iter:  14 08:19:47  -115.168731c -5.22  -3.39
iter:  15 08:20:23  -115.174508c -5.08  -3.40
iter:  16 08:20:58  -115.167955c -5.25  -3.30
iter:  17 08:21:33  -115.168140c -5.48  -3.76
iter:  18 08:22:08  -115.168216c -5.86  -3.81
iter:  19 08:22:45  -115.167873c -6.27  -3.85
iter:  20 08:23:20  -115.167845c -6.33  -3.97
iter:  21 08:23:56  -115.167423c -6.28  -4.05c
iter:  22 08:24:31  -115.167910c -6.91  -4.17c
iter:  23 08:25:07  -115.167605c -6.94  -4.08c
iter:  24 08:25:42  -115.167647c -6.84  -4.29c
iter:  25 08:26:17  -115.167679c -7.14  -4.46c
iter:  26 08:26:53  -115.167670c -7.07  -4.56c
iter:  27 08:27:29  -115.167740c -7.41c -4.56c

Converged after 27 iterations.

Dipole moment: (0.919115, 2.447928, -0.013689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -184.828564
Potential:      +12.534506
External:        +0.000000
XC:             +61.466099
Entropy (-ST):   -2.289924
Local:           -3.194820
--------------------------
Free energy:   -116.312702
Extrapolated:  -115.167740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50323    1.42441
  0   301     -0.47041    1.28116
  0   302     -0.44011    1.13657
  0   303     -0.42147    1.04424

  1   300     -0.45668    1.21679
  1   301     -0.44461    1.15862
  1   302     -0.42338    1.05375
  1   303     -0.40882    0.98102


Fermi level: -0.41262

No gap

Forces in eV/Ang:
  0 Pd    0.01324   -0.01544    0.00660
  1 Pd   -0.04244    0.03208    0.02155
  2 Pd    0.00040    0.01865   -0.05983
  3 Pd   -0.00086   -0.00980   -0.12614
  4 Pd   -0.01159   -0.01682    0.00047
  5 Pd   -0.01067    0.01277   -0.02643
  6 Pd   -0.03229   -0.04613   -0.02078
  7 Pd   -0.00632   -0.02302   -0.05492
  8 Pd    0.00826   -0.01429    0.08864
  9 Pd   -0.06162   -0.01979    0.10052
 10 Pd    0.00976    0.01415    0.06268
 11 Pd   -0.04567   -0.03455    0.08390
 12 Pd    0.00140   -0.02207   -0.04762
 13 Pd   -0.07400    0.01469   -0.02903
 14 Pd    0.00166    0.04310   -0.17797
 15 Pd   -0.03041   -0.03368   -0.02736
 16 Pd    0.00057    0.03416   -0.02186
 17 Au    0.20800    0.03087    0.04755
 18 Pd   -0.06953    0.01467    0.08089
 19 Pd   -0.04639    0.02225    0.02571
 20 Au   -0.00796   -0.01220   -0.11826
 21 Pd    0.04479    0.03950    0.06126
 22 Pd    0.02689   -0.07631   -0.05387
 23 Pd   -0.02040    0.00667   -0.02675
 24 Au    0.06193    0.07694   -0.10942
 25 Au   -0.06371   -0.06668   -0.00447
 26 Au    0.00086    0.11970   -0.08212
 27 Pd    0.01210    0.04953   -0.09789
 28 Pd   -0.01147   -0.02574    0.11784
 29 Pd    0.09934   -0.01115    0.05406
 30 Pd   -0.00852    0.01598    0.01802
 31 Pd    0.04456   -0.03372    0.01966
 32 Pd    0.00119    0.06053   -0.12190
 33 Pd    0.06154    0.00897   -0.06889
 34 Pd   -0.03368   -0.01364    0.11943
 35 Pd    0.03812    0.01407   -0.05521
 36 Au   -0.07363   -0.16237    0.01671
 37 Pd   -0.07138   -0.01867    0.02549
 38 Au    0.00119    0.02130    0.25717
 39 Pd    0.09299    0.00602    0.09883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990078   -0.001611   10.025670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979556    2.018451   10.023654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000049    2.006925   11.977009    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.962743   -0.000460   11.981970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003353   -0.017184   14.017927    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963431    2.008045   13.976384    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984438    1.987565   16.035896    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.950822   -0.002015   16.032774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989869   -0.001784   18.005115    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.967944    1.982189   18.041640    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988916    4.012390   10.034667    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.978825    6.002471   10.033150    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987525    6.014497   11.992392    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985764    4.011643   11.991005    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988238    4.029670   13.971931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.962231    6.012615   13.977021    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975174    6.033571   16.021480    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.951935    4.013826   16.016061    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966072    4.012552   18.016633    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.968476    6.040685   18.032141    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.998377   -0.000956    9.950713    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.997165    2.020575   10.024558    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989363    2.026379   11.972239    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.012039   -0.011608   11.979680    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.985257   -0.012872   13.962101    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.015234    2.018811   13.990842    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999242    1.993217   16.041784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.024864   -0.007846   16.042005    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997054   -0.002724   18.039891    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.014691    1.996274   18.025173    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998857    4.012786   10.029075    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.997087    6.002214   10.022790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999443    5.993656   11.979602    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.989989    4.024303   11.974109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.994436    4.025241   13.974130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.016313    6.001851   13.989831    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.010357    6.023715   16.031739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.022438    4.022192   16.029663    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.018944    4.013236   18.141013    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.012820    6.024451   18.027287    ( 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 08:28:22  -119.009402  -2.28
iter:   2 08:28:57  -156.673239  -1.32  -1.92
iter:   3 08:29:33  -118.958289  -1.97  -1.44
iter:   4 08:30:08  -115.388062  -2.40  -2.03
iter:   5 08:30:44  -115.239725  -3.26  -2.63
iter:   6 08:31:19  -115.227665c -3.77  -2.86
iter:   7 08:31:55  -115.216180c -4.25  -2.89
iter:   8 08:32:30  -115.213256c -4.30  -3.01
iter:   9 08:33:04  -115.201675c -4.61  -3.04
iter:  10 08:33:39  -115.199228c -5.06  -3.31
iter:  11 08:34:15  -115.197627c -5.27  -3.47
iter:  12 08:34:49  -115.196667c -5.40  -3.70
iter:  13 08:35:24  -115.197894c -5.86  -3.67
iter:  14 08:36:00  -115.196579c -6.10  -3.78
iter:  15 08:36:35  -115.196849c -6.02  -3.79
iter:  16 08:37:13  -115.196964c -6.23  -4.03c
iter:  17 08:38:04  -115.196899c -6.27  -4.08c
iter:  18 08:38:55  -115.196642c -6.66  -4.16c
iter:  19 08:39:44  -115.196341c -6.74  -4.44c
iter:  20 08:40:34  -115.196581c -7.32  -4.48c
iter:  21 08:41:26  -115.196426c -7.38  -4.60c
iter:  22 08:42:18  -115.196494c -7.67c -4.70c

Converged after 22 iterations.

Dipole moment: (1.321466, 2.648329, -0.015907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -187.472736
Potential:      +14.740009
External:        +0.000000
XC:             +61.856500
Entropy (-ST):   -2.290978
Local:           -3.174778
--------------------------
Free energy:   -116.341983
Extrapolated:  -115.196494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50566    1.42434
  0   301     -0.47053    1.27040
  0   302     -0.44099    1.12891
  0   303     -0.42390    1.04412

  1   300     -0.45861    1.21435
  1   301     -0.44518    1.14941
  1   302     -0.42356    1.04245
  1   303     -0.40941    0.97171


Fermi level: -0.41507

No gap

Forces in eV/Ang:
  0 Pd   -0.00614   -0.01438   -0.03438
  1 Pd   -0.01010    0.02280   -0.02067
  2 Pd   -0.02171   -0.02805    0.02128
  3 Pd    0.02586   -0.00038   -0.04004
  4 Pd    0.00394    0.01146   -0.05884
  5 Pd   -0.01192    0.00417   -0.01329
  6 Pd    0.03332    0.06278   -0.03332
  7 Pd    0.08259    0.00536   -0.04002
  8 Pd    0.00152   -0.01295    0.07672
  9 Pd   -0.02128    0.00063    0.03146
 10 Pd    0.01277    0.01169   -0.02981
 11 Pd   -0.02606   -0.02147    0.00681
 12 Pd   -0.00827    0.04123   -0.01535
 13 Pd    0.03348   -0.00911    0.01479
 14 Pd   -0.00092   -0.02649   -0.00263
 15 Pd    0.03574    0.01757   -0.02340
 16 Pd    0.01055   -0.05418   -0.01051
 17 Au   -0.00264   -0.02828    0.07580
 18 Pd   -0.00599    0.01006    0.01512
 19 Pd   -0.03494    0.00451    0.02500
 20 Au    0.00562   -0.00037   -0.09328
 21 Pd    0.01858    0.00925    0.01048
 22 Pd    0.00825   -0.01621   -0.03234
 23 Pd   -0.01254    0.00457   -0.03803
 24 Au   -0.01132   -0.03167    0.00694
 25 Au   -0.00794    0.01929   -0.03315
 26 Au   -0.01177    0.01434    0.06099
 27 Pd   -0.09741   -0.01649   -0.02488
 28 Pd    0.00632   -0.00425   -0.00300
 29 Pd    0.02439   -0.01527    0.02531
 30 Pd   -0.01369    0.00018   -0.00001
 31 Pd    0.02728   -0.00074   -0.02834
 32 Pd    0.00361    0.02973   -0.02574
 33 Pd   -0.03703   -0.01783    0.03201
 34 Pd    0.01255    0.00079   -0.02616
 35 Pd   -0.04138    0.00653   -0.02027
 36 Au    0.02298    0.01590    0.02827
 37 Pd   -0.02596   -0.00748    0.01828
 38 Au    0.01223   -0.00888    0.16645
 39 Pd    0.03296    0.02190    0.03824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989842   -0.003887   10.023097    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976318    2.022840   10.023073    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998081    2.004204   11.976252    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.964192   -0.000827   11.972114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004270   -0.017223   14.011256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960089    2.009068   13.972176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987256    1.992754   16.032300    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.958280   -0.002176   16.027176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990389   -0.003863   18.016121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.962174    1.980442   18.049502    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990780    4.014298   10.034815    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973538    5.998121   10.038252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986540    6.018674   11.988422    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987122    4.011035   11.991140    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988179    4.028787   13.964176    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963943    6.013506   13.971605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975771    6.029016   16.019828    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.955725    4.011525   16.026574    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962083    4.014289   18.020626    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.961557    6.043180   18.036461    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.998771   -0.001420    9.933356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.001507    2.023676   10.028961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990655    2.023224   11.964984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.011457   -0.011468   11.972955    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.985048   -0.015016   13.957052    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.014060    2.019807   13.985677    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.997865    1.997919   16.047946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.015766   -0.008735   16.037406    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997356   -0.004157   18.044053    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.022303    1.993622   18.030024    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996945    4.013391   10.031149    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.002461    6.000360   10.021186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999930    5.997862   11.971464    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.987794    4.023142   11.974212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.994674    4.025677   13.972678    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.014271    6.002298   13.984620    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.011474    6.021090   16.036444    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.019249    4.021324   16.033327    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.021490    4.012940   18.175030    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.021169    6.027686   18.035155    ( 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 08:43:32  -117.216280  -2.62
iter:   2 08:44:24  -142.734616  -1.56  -2.04
iter:   3 08:45:16  -117.544165  -2.19  -1.53
iter:   4 08:46:04  -115.300722  -2.63  -2.10
iter:   5 08:46:54  -115.229727  -3.55  -2.78
iter:   6 08:47:46  -115.217280c -4.13  -3.02
iter:   7 08:48:39  -115.212167c -4.56  -3.19
iter:   8 08:49:28  -115.216818c -4.71  -3.37
iter:   9 08:50:18  -115.210975c -5.16  -3.25
iter:  10 08:51:10  -115.209715c -5.64  -3.56
iter:  11 08:51:59  -115.210329c -5.91  -3.72
iter:  12 08:52:47  -115.208582c -5.80  -3.69
iter:  13 08:53:40  -115.208721c -6.01  -3.99
iter:  14 08:54:31  -115.208433c -6.46  -4.17c
iter:  15 08:55:22  -115.208772c -6.63  -4.09c
iter:  16 08:56:11  -115.208786c -6.66  -4.26c
iter:  17 08:57:04  -115.208594c -6.92  -4.29c
iter:  18 08:57:55  -115.208744c -7.03  -4.39c
iter:  19 08:58:44  -115.208505c -7.07  -4.35c
iter:  20 08:59:33  -115.208504c -7.69c -4.76c

Converged after 20 iterations.

Dipole moment: (1.413553, 3.091093, -0.017654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -189.574541
Potential:      +16.434694
External:        +0.000000
XC:             +62.261724
Entropy (-ST):   -2.289677
Local:           -3.185542
--------------------------
Free energy:   -116.353342
Extrapolated:  -115.208504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50890    1.42693
  0   301     -0.47024    1.25691
  0   302     -0.44360    1.12891
  0   303     -0.42711    1.04710

  1   300     -0.46177    1.21694
  1   301     -0.44652    1.14322
  1   302     -0.42475    1.03534
  1   303     -0.41059    0.96458


Fermi level: -0.41768

No gap

Forces in eV/Ang:
  0 Pd   -0.00465    0.00421   -0.05073
  1 Pd   -0.00128    0.00668   -0.02821
  2 Pd   -0.00006   -0.01685    0.00863
  3 Pd    0.04080    0.01763   -0.01030
  4 Pd   -0.00582    0.00638   -0.00413
  5 Pd    0.03049   -0.00062    0.00851
  6 Pd    0.00611   -0.00273   -0.01367
  7 Pd    0.01613    0.00986    0.00093
  8 Pd   -0.00038    0.00384   -0.02105
  9 Pd   -0.00180   -0.00436    0.00131
 10 Pd    0.00021   -0.00234   -0.02715
 11 Pd    0.00112   -0.00690   -0.03474
 12 Pd   -0.01165    0.01091    0.01875
 13 Pd    0.03092   -0.01182    0.02172
 14 Pd    0.01047   -0.00263    0.05706
 15 Pd    0.02820   -0.00823    0.01446
 16 Pd    0.00367   -0.00539   -0.02360
 17 Au   -0.00271    0.00106    0.03112
 18 Pd    0.00800    0.00030    0.00281
 19 Pd   -0.00164   -0.00236    0.00243
 20 Au    0.00519    0.00250   -0.05578
 21 Pd    0.00417    0.00142   -0.02464
 22 Pd   -0.01063   -0.02147   -0.00871
 23 Pd   -0.03318    0.00282   -0.02732
 24 Au   -0.01577    0.00038    0.02788
 25 Au   -0.02119    0.00281    0.01650
 26 Au    0.00012    0.00898    0.06103
 27 Pd   -0.01040   -0.00181    0.00377
 28 Pd    0.00265    0.00307   -0.02358
 29 Pd   -0.00289   -0.01660   -0.00869
 30 Pd   -0.00241    0.00024   -0.01762
 31 Pd    0.00115   -0.00172   -0.03726
 32 Pd    0.00939    0.01695   -0.00810
 33 Pd   -0.02928    0.00678    0.01966
 34 Pd   -0.00322    0.00107   -0.01513
 35 Pd   -0.02895   -0.00242    0.00805
 36 Au    0.01467   -0.01229    0.04890
 37 Pd   -0.02738   -0.00141    0.01716
 38 Au    0.01458   -0.00137    0.06586
 39 Pd   -0.00664    0.01480   -0.00232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989338   -0.004116   10.016107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974697    2.025343   10.019698    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997680    2.001511   11.976242    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969600    0.001273   11.966565    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003767   -0.016752   14.009051    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962797    2.009420   13.971562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988395    1.993061   16.029533    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.961847   -0.001201   16.025390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990583   -0.004078   18.017055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959499    1.978968   18.053033    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991409    4.014661   10.032333    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971654    5.995563   10.036288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984766    6.020928   11.989187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990626    4.009500   11.993556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989553    4.028874   13.967269    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.967436    6.012250   13.971452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976286    6.027671   16.016114    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.958260    4.011436   16.033915    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961103    4.014960   18.022883    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.958778    6.044007   18.038292    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999458   -0.001358    9.919731    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.003823    2.025257   10.027804    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989804    2.018948   11.961029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.007020   -0.011102   11.967076    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.983480   -0.014796   13.957695    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.010589    2.019825   13.986247    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.997532    2.001530   16.056881    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.012579   -0.008730   16.035864    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997634   -0.004441   18.043535    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.025324    1.990543   18.030783    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996033    4.013776   10.029866    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.004648    5.999139   10.016330    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001303    6.001628   11.966675    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984142    4.023958   11.975741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.993895    4.025919   13.971286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.010699    6.002113   13.983498    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.012978    6.017065   16.044411    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.014428    4.020816   16.036943    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.024271    4.012944   18.196543    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.023803    6.030613   18.038053    ( 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 09:00:48  -115.319931  -3.18
iter:   2 09:01:38  -115.331989  -3.22  -2.65
iter:   3 09:02:29  -115.359786c -3.78  -2.75
iter:   4 09:03:21  -115.218670c -4.29  -2.58
iter:   5 09:04:11  -115.215798c -5.18  -3.39
iter:   6 09:05:01  -115.214777c -5.22  -3.55
iter:   7 09:05:53  -115.214623c -5.59  -3.74
iter:   8 09:06:44  -115.214624c -6.17  -3.87
iter:   9 09:07:35  -115.214920c -6.07  -3.95
iter:  10 09:08:25  -115.214265c -6.37  -4.10c
iter:  11 09:09:18  -115.214839c -6.72  -4.04c
iter:  12 09:10:09  -115.214575c -7.14  -4.27c
iter:  13 09:10:58  -115.214522c -6.98  -4.44c
iter:  14 09:11:46  -115.214505c -7.06  -4.56c
iter:  15 09:12:34  -115.214483c -7.42c -4.69c

Converged after 15 iterations.

Dipole moment: (1.313681, 2.929285, -0.017995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.735059
Potential:      +18.257274
External:        +0.000000
XC:             +62.588754
Entropy (-ST):   -2.287981
Local:           -3.181462
--------------------------
Free energy:   -116.358474
Extrapolated:  -115.214483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51172    1.42711
  0   301     -0.47192    1.25184
  0   302     -0.44749    1.13440
  0   303     -0.43104    1.05288

  1   300     -0.46535    1.22082
  1   301     -0.44946    1.14406
  1   302     -0.42776    1.03653
  1   303     -0.41256    0.96058


Fermi level: -0.42045

No gap

Forces in eV/Ang:
  0 Pd    0.00125    0.00306   -0.02769
  1 Pd    0.00029    0.00436   -0.02798
  2 Pd   -0.00078   -0.00018    0.00872
  3 Pd    0.00485   -0.00315   -0.00599
  4 Pd    0.00021    0.00252   -0.00435
  5 Pd    0.02168    0.00078    0.01756
  6 Pd   -0.00087   -0.00360   -0.00216
  7 Pd   -0.00511   -0.00099    0.00990
  8 Pd    0.00121    0.00167   -0.03423
  9 Pd   -0.00132   -0.00303    0.00833
 10 Pd   -0.00247   -0.00326   -0.00368
 11 Pd    0.00283   -0.00170   -0.02788
 12 Pd    0.00538    0.00163    0.00902
 13 Pd   -0.00038    0.00087   -0.00237
 14 Pd   -0.00341   -0.00922    0.03536
 15 Pd    0.01576    0.00317    0.01098
 16 Pd   -0.00414    0.00736   -0.00600
 17 Au   -0.00462   -0.00078    0.01225
 18 Pd    0.00318   -0.00203   -0.00142
 19 Pd    0.00152    0.00101    0.01015
 20 Au    0.00156    0.00252   -0.04094
 21 Pd   -0.00274    0.00585   -0.02957
 22 Pd    0.00117   -0.00472   -0.01052
 23 Pd   -0.01311    0.00363   -0.01221
 24 Au   -0.00351   -0.00477    0.04222
 25 Au   -0.01050    0.00413    0.01196
 26 Au    0.00040    0.00781    0.02954
 27 Pd    0.00970   -0.00480    0.00405
 28 Pd   -0.00046    0.00166   -0.00079
 29 Pd   -0.00093   -0.00969    0.00221
 30 Pd    0.00176   -0.00292   -0.02024
 31 Pd   -0.00208   -0.00496   -0.03127
 32 Pd   -0.00126    0.00856   -0.00601
 33 Pd    0.00037   -0.00193    0.00325
 34 Pd   -0.00172   -0.00245    0.00013
 35 Pd   -0.01874    0.00170    0.01564
 36 Au    0.00296   -0.00366    0.02130
 37 Pd   -0.00030   -0.00163    0.01590
 38 Au    0.01110   -0.00153    0.03214
 39 Pd   -0.00247    0.00859    0.00051

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.616    18.615   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.146    72.146   1.5% ||
Hamiltonian:                                11.691     0.077   0.0% |
 Atomic:                                     3.598     2.834   0.1% |
  XC Correction:                             0.764     0.764   0.0% |
 Calculate atomic Hamiltonians:              5.265     5.265   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 2.710     2.710   0.1% |
LCAO initialization:                        81.738     0.561   0.0% |
 LCAO eigensolver:                           8.498     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.488     0.488   0.0% |
  Potential matrix:                          7.911     7.911   0.2% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              70.833    70.833   1.4% ||
 Set positions (LCAO WFS):                   1.847     0.367   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.048     1.048   0.0% |
  ST tci:                                    0.366     0.366   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.613     0.613   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                4695.955   158.205   3.2% ||
 Davidson:                                3970.034   782.138  15.9% |-----|
  Apply H:                                 390.371   381.122   7.8% |--|
   HMM T:                                    9.249     9.249   0.2% |
  Subspace diag:                           696.849     0.033   0.0% |
   calc_h_matrix:                          509.729   113.006   2.3% ||
    Apply H:                               396.723   385.814   7.9% |--|
     HMM T:                                 10.910    10.910   0.2% |
   diagonalize:                             12.219    12.219   0.2% |
   rotate_psi:                             174.868   174.868   3.6% ||
  calc. matrices:                         1456.059   679.982  13.9% |-----|
   Apply H:                                776.077   757.673  15.4% |-----|
    HMM T:                                  18.404    18.404   0.4% |
  diagonalize:                             318.314   318.314   6.5% |--|
  rotate_psi:                              326.303   326.303   6.6% |--|
 Density:                                  341.971     0.007   0.0% |
  Atomic density matrices:                   1.492     1.492   0.0% |
  Mix:                                     133.095   133.095   2.7% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          207.288   207.283   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              211.133     1.385   0.0% |
  Atomic:                                   46.040    30.462   0.6% |
   XC Correction:                           15.578    15.578   0.3% |
  Calculate atomic Hamiltonians:           106.556   106.556   2.2% ||
  Communicate:                               0.170     0.170   0.0% |
  Poisson:                                   0.867     0.867   0.0% |
  XC 3D grid:                               56.115    56.115   1.1% |
 Orthonormalize:                            14.612     0.003   0.0% |
  calc_s_matrix:                             2.369     2.369   0.0% |
  inverse-cholesky:                          0.251     0.251   0.0% |
  projections:                               8.108     8.108   0.2% |
  rotate_psi_s:                              3.882     3.882   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.239    28.239   0.6% |
-------------------------------------------------------------------
Total:                                              4909.034 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 09:12:50 2023
