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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 11:15:27 2023
Arch:   x86_64
Pid:    69477
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8661686.411014

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: 183.55 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 11:22:07  -152.416288
iter:   2 11:23:36  -144.380464  -1.27  -1.20
iter:   3 11:24:54  -151.099413  -1.53  -1.26
iter:   4 11:25:56  -145.092231  -1.32  -1.24
iter:   5 11:26:56  -134.978537  -0.69  -1.28
iter:   6 11:27:52  -127.305450  -1.29  -1.57
iter:   7 11:28:37  -120.491390  -1.79  -1.77
iter:   8 11:29:33  -119.254365  -2.17  -1.83
iter:   9 11:30:30  -121.472032  -2.26  -1.90
iter:  10 11:31:21  -118.371673  -2.42  -1.84
iter:  11 11:32:07  -117.932889  -2.61  -2.06
iter:  12 11:33:04  -117.806029  -3.16  -2.13
iter:  13 11:33:57  -117.733179c -2.88  -2.15
iter:  14 11:34:42  -117.695805c -3.16  -2.24
iter:  15 11:35:39  -117.886106c -3.35  -2.30
iter:  16 11:36:34  -117.692362c -3.14  -2.33
iter:  17 11:37:19  -117.523635  -3.05  -2.38
iter:  18 11:38:15  -117.459494c -4.04  -2.62
iter:  19 11:39:12  -117.431022c -4.05  -2.78
iter:  20 11:39:57  -117.429301c -4.25  -3.05
iter:  21 11:40:53  -117.448079c -4.64  -3.21
iter:  22 11:41:50  -117.428056c -4.85  -2.98
iter:  23 11:42:42  -117.427956c -5.39  -3.43
iter:  24 11:43:27  -117.428073c -5.41  -3.52
iter:  25 11:44:24  -117.427539c -5.75  -3.62
iter:  26 11:45:20  -117.427539c -5.88  -3.71
iter:  27 11:46:06  -117.428218c -6.37  -3.80
iter:  28 11:47:04  -117.427380c -6.27  -3.67
iter:  29 11:48:01  -117.427433c -6.36  -3.92
iter:  30 11:48:47  -117.427491c -6.59  -4.06c
iter:  31 11:49:39  -117.427576c -6.74  -4.23c
iter:  32 11:50:37  -117.427522c -6.95  -4.31c
iter:  33 11:51:34  -117.427495c -6.99  -4.38c
iter:  34 11:52:18  -117.427535c -7.30  -4.15c
iter:  35 11:53:16  -117.427496c -7.40  -4.43c
iter:  36 11:54:12  -117.427483c -7.44c -4.56c

Converged after 36 iterations.

Dipole moment: (-3.756062, -0.236201, 0.198355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -187.144729
Potential:      +13.943132
External:        +0.000000
XC:             +59.972390
Entropy (-ST):   -2.260071
Local:           -3.068240
--------------------------
Free energy:   -118.557518
Extrapolated:  -117.427483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30960    1.47114
  0   307     -0.27654    1.33305
  0   308     -0.26276    1.27043
  0   309     -0.19272    0.92729

  1   306     -0.24218    1.17268
  1   307     -0.21359    1.03149
  1   308     -0.19349    0.93109
  1   309     -0.16098    0.77247


Fermi level: -0.20729

No gap

Forces in eV/Ang:
  0 Au    0.13627   -0.12894   -0.34458
  1 Pd    0.07793   -0.04160    0.05366
  2 Pd   -0.09473    0.03439    0.01079
  3 Pd    0.17124   -0.12458   -0.06667
  4 Pd   -0.13298   -0.28189   -0.12175
  5 Au   -0.00406   -0.32435   -0.37048
  6 Au   -0.36297    0.02645    0.09177
  7 Pd    0.18761   -0.37558    0.17135
  8 Au    0.00907   -0.17145    0.47250
  9 Pd    0.07395   -0.01917    0.52881
 10 Pd   -0.04173    0.08344    0.06574
 11 Pd    0.06975    0.03959    0.07372
 12 Pd   -0.11030   -0.03218    0.07015
 13 Au    0.00534    0.17361   -0.35555
 14 Pd   -0.36357    0.25683   -0.13329
 15 Pd   -0.01281    0.25871   -0.03632
 16 Pd   -0.13352   -0.00712   -0.06408
 17 Au    0.01002    0.51975    0.24541
 18 Pd   -0.08990    0.11712    0.34833
 19 Pd    0.07482    0.01561    0.23866
 20 Pd   -0.00724    0.00424   -1.12776
 21 Pd   -0.09945   -0.09959    0.18946
 22 Au   -0.12795    0.13404   -0.32616
 23 Pd    0.09163   -0.11582   -0.10479
 24 Pd   -0.15404   -0.15092    0.19908
 25 Pd    0.13377   -0.26935   -0.12378
 26 Pd    0.00560    0.00391   -0.26154
 27 Au    0.36116   -0.18988    0.28104
 28 Pd   -0.16421   -0.22333   -0.08372
 29 Pd   -0.02561   -0.11756   -0.10451
 30 Pd   -0.08324    0.08966    0.06505
 31 Pd    0.05036    0.07827    0.07146
 32 Pd   -0.09452   -0.09946    0.20864
 33 Pd    0.11925    0.11985   -0.05347
 34 Pd   -0.01140    0.15353    0.06805
 35 Pd    0.39318    0.26672   -0.15028
 36 Pd    0.00486    0.00397    0.01985
 37 Pd    0.13725    0.13664    0.04796
 38 Pd   -0.00552    0.25377    0.18386
 39 Pd    0.10015    0.11883    0.32887
 40 Pd   -0.08117   -0.11530   -0.21073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001836   -0.012894    9.965542    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001449    2.001287   10.005366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978736    2.008887   12.006527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010780   -0.012458   11.998780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974911   -0.028189   13.998720    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993251    1.973012   13.973847    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.951912    2.008092   16.025520    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012417   -0.037558   16.033477    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.989116   -0.017145   18.069040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001051    2.003530   18.074671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984036    4.019238   10.006574    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000631    6.020302   10.007372    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977179    6.013124   12.012463    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994191    4.028256   11.969892    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.951852    4.036577   13.997566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992375    6.042214   14.007263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974857    6.015630   16.009934    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994658    4.062870   16.040883    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979219    4.022607   18.056623    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001138    6.017903   18.045656    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992933    4.011319   19.914461    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989159   -0.009959   10.018946    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969967    2.018852    9.967384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008267    1.993866   11.994969    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967358   -0.015092   12.025356    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012481   -0.026935   13.998517    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983322    2.005839   13.984741    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.035220    1.986460   16.044446    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966340   -0.022333   16.007970    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996543   -0.011756   18.011339    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974438    2.014414   18.028295    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004140    4.018722   10.007146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973310    6.006396   10.020864    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011029    6.028327   12.000100    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981622    4.026247   12.012252    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.038422    4.037567   13.995866    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983248    6.016739   14.012880    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012829    6.030006   16.021139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982209    4.036271   16.034728    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009118    4.022778   18.054677    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974645    6.004812   18.000717    ( 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 11:55:33  -122.249068  -1.35
iter:   2 11:56:23  -119.154895  -1.93  -1.93
iter:   3 11:57:14  -118.350091  -2.42  -2.14
iter:   4 11:58:13  -118.201996  -2.78  -2.31
iter:   5 11:59:09  -118.422782c -3.04  -2.31
iter:   6 11:59:53  -117.767428  -3.09  -2.26
iter:   7 12:00:51  -117.739008  -3.34  -2.75
iter:   8 12:01:48  -117.733073c -3.95  -2.87
iter:   9 12:02:31  -117.728152c -4.48  -2.96
iter:  10 12:03:27  -117.724094c -4.30  -3.03
iter:  11 12:04:25  -117.735432c -4.51  -3.22
iter:  12 12:05:21  -117.727992c -4.75  -3.08
iter:  13 12:06:05  -117.724257c -5.20  -3.26
iter:  14 12:07:03  -117.723221c -4.87  -3.50
iter:  15 12:07:59  -117.722993c -5.34  -3.70
iter:  16 12:08:44  -117.722755c -5.81  -3.83
iter:  17 12:09:45  -117.722763c -6.25  -4.01c
iter:  18 12:10:52  -117.723083c -6.43  -4.12c
iter:  19 12:11:47  -117.722851c -6.29  -3.88
iter:  20 12:12:42  -117.722837c -6.73  -4.31c
iter:  21 12:13:30  -117.722791c -6.88  -4.40c
iter:  22 12:14:27  -117.722784c -7.20  -4.47c
iter:  23 12:15:24  -117.722773c -7.23  -4.53c
iter:  24 12:16:09  -117.722782c -7.56c -4.68c

Converged after 24 iterations.

Dipole moment: (-3.262149, 8.666256, 0.186427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.266952
Potential:      +19.999610
External:        +0.000000
XC:             +60.736907
Entropy (-ST):   -2.266348
Local:           -3.059173
--------------------------
Free energy:   -118.855956
Extrapolated:  -117.722782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31053    1.44689
  0   307     -0.27343    1.28704
  0   308     -0.26593    1.25225
  0   309     -0.20088    0.93265

  1   306     -0.25314    1.19149
  1   307     -0.22905    1.07327
  1   308     -0.20491    0.95274
  1   309     -0.16907    0.77730


Fermi level: -0.21437

No gap

Forces in eV/Ang:
  0 Au   -0.01601   -0.03009   -0.12106
  1 Pd    0.02291   -0.04772    0.03446
  2 Pd   -0.09401   -0.05607   -0.12833
  3 Pd   -0.03683   -0.09035   -0.10407
  4 Pd   -0.03449   -0.03559    0.00650
  5 Au    0.03124    0.11296    0.20138
  6 Au    0.12520   -0.02306    0.02611
  7 Pd   -0.05436    0.02600    0.12828
  8 Au   -0.01758   -0.05612    0.20704
  9 Pd    0.00185   -0.14686    0.02085
 10 Pd   -0.07890    0.04226    0.00437
 11 Pd    0.03343    0.05473   -0.03518
 12 Pd   -0.01883    0.06732   -0.05537
 13 Au    0.03785    0.02245    0.07962
 14 Pd    0.05605   -0.00157    0.01008
 15 Pd    0.01069   -0.01538   -0.07508
 16 Pd   -0.04997    0.08320    0.06131
 17 Au    0.05406   -0.16344   -0.07356
 18 Pd   -0.17060    0.04099    0.11050
 19 Pd    0.02967    0.18860    0.15228
 20 Pd   -0.00806    0.03495   -0.52029
 21 Pd   -0.00210   -0.05675    0.04193
 22 Au   -0.00599   -0.00377   -0.15023
 23 Pd    0.06549    0.02654   -0.04848
 24 Pd    0.06386    0.02378   -0.11032
 25 Pd    0.02964   -0.03041    0.01459
 26 Pd   -0.02812   -0.00430   -0.07103
 27 Au   -0.15591    0.13077   -0.07290
 28 Pd    0.08892   -0.07369    0.00571
 29 Pd    0.00233   -0.10288    0.07701
 30 Pd    0.01261    0.01518    0.15914
 31 Pd    0.06292    0.05552    0.00475
 32 Pd   -0.02726   -0.01467    0.07722
 33 Pd    0.00916   -0.01584   -0.01154
 34 Pd   -0.02476   -0.01096   -0.07765
 35 Pd   -0.04659   -0.01135    0.01943
 36 Pd   -0.00879    0.01235    0.02049
 37 Pd    0.04224   -0.02554    0.01385
 38 Pd   -0.04544    0.06028    0.11104
 39 Pd    0.17872    0.04264    0.09382
 40 Pd   -0.02731   -0.02500   -0.00999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002861   -0.019033    9.944493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005699    1.994964   10.010427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966011    2.003201   11.992090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010160   -0.025391   11.985493    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968185   -0.038159   13.996912    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996735    1.979125   13.989096    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.958613    2.006011   16.030426    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010137   -0.042455   16.051723    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987297   -0.027149   18.102593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002812    1.986350   18.088131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974146    4.025814   10.008451    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005912    6.027384   10.004897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972718    6.020141   12.007605    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.998627    4.034457   11.971542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.950640    4.041777   13.995925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993329    6.045876   13.997924    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966351    6.024987   16.015597    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.001044    4.055084   16.037620    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957844    4.029744   18.076545    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006096    6.039779   18.068054    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991860    4.015400   19.831392    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986835   -0.018529   10.027705    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.966603    2.021229    9.943388    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017669    1.994472   11.987235    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971428   -0.015536   12.016921    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018670   -0.036052   13.997591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980226    2.005429   13.971147    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.024971    1.997423   16.042004    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973061   -0.035431   16.006869    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996273   -0.025973   18.017948    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974135    2.018026   18.047840    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012384    4.026704   10.009186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968215    6.002636   10.034057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014574    6.029029   11.997662    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978553    4.028211   12.004806    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.041335    4.041857   13.994938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982345    6.018234   14.015636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020530    6.029950   16.023726    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976902    4.048474   16.051266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031636    4.030139   18.072285    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969825    5.999541   17.995162    ( 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 12:17:28  -119.208893  -1.95
iter:   2 12:18:26  -119.842220  -2.15  -2.13
iter:   3 12:19:27  -120.033242  -2.49  -2.12
iter:   4 12:20:25  -117.949433  -2.98  -2.06
iter:   5 12:21:50  -117.824600  -3.83  -2.60
iter:   6 12:22:38  -117.812687c -3.80  -2.89
iter:   7 12:23:38  -117.802770c -4.30  -2.92
iter:   8 12:24:38  -117.793904c -4.18  -3.06
iter:   9 12:25:37  -117.793338c -4.66  -3.25
iter:  10 12:26:24  -117.793279c -5.08  -3.33
iter:  11 12:27:24  -117.792737c -5.05  -3.41
iter:  12 12:28:23  -117.792526c -5.32  -3.54
iter:  13 12:29:25  -117.792257c -5.69  -3.67
iter:  14 12:30:22  -117.792190c -6.01  -3.81
iter:  15 12:31:11  -117.791892c -5.67  -3.84
iter:  16 12:32:12  -117.791942c -6.18  -4.15c
iter:  17 12:33:11  -117.791892c -6.73  -4.07c
iter:  18 12:34:10  -117.791906c -7.04  -4.25c
iter:  19 12:34:56  -117.791942c -6.69  -4.31c
iter:  20 12:35:58  -117.791956c -7.23  -4.45c
iter:  21 12:37:01  -117.791944c -7.19  -4.48c
iter:  22 12:38:02  -117.791938c -7.54c -4.64c

Converged after 22 iterations.

Dipole moment: (-2.996183, 12.735796, 0.173227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.449332
Potential:      +21.736250
External:        +0.000000
XC:             +61.138994
Entropy (-ST):   -2.260117
Local:           -3.087792
--------------------------
Free energy:   -118.921996
Extrapolated:  -117.791938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31457    1.43246
  0   307     -0.27541    1.26091
  0   308     -0.26916    1.23157
  0   309     -0.20777    0.92902

  1   306     -0.25607    1.16876
  1   307     -0.23888    1.08428
  1   308     -0.21453    0.96270
  1   309     -0.17826    0.78476


Fermi level: -0.22199

No gap

Forces in eV/Ang:
  0 Au   -0.04093   -0.00070   -0.09380
  1 Pd    0.00452   -0.00252    0.04685
  2 Pd    0.04013   -0.03539   -0.04772
  3 Pd   -0.06223    0.07816    0.04754
  4 Pd    0.05528    0.08346    0.00247
  5 Au   -0.02949   -0.03065   -0.03953
  6 Au   -0.01267   -0.02444    0.07169
  7 Pd   -0.05089    0.01560    0.02426
  8 Au   -0.07280    0.01123    0.11614
  9 Pd   -0.00493   -0.16871   -0.11258
 10 Pd   -0.01191    0.02284    0.00814
 11 Pd    0.00458   -0.01669   -0.05874
 12 Pd    0.00928    0.01895   -0.04663
 13 Au   -0.02599   -0.06604    0.03832
 14 Pd    0.03244   -0.04266    0.02229
 15 Pd   -0.00152   -0.01511    0.03245
 16 Pd    0.10149   -0.01713    0.07283
 17 Au   -0.04014    0.03373    0.12548
 18 Pd   -0.13472    0.01586   -0.09499
 19 Pd    0.00946    0.11951   -0.07358
 20 Pd    0.00133    0.02762   -0.07038
 21 Pd    0.03901   -0.01298   -0.01995
 22 Au    0.00103   -0.03529   -0.11518
 23 Pd   -0.02997    0.00718    0.00418
 24 Pd    0.05242    0.04627   -0.10952
 25 Pd   -0.04238    0.06239    0.02204
 26 Pd    0.01263    0.00909    0.07133
 27 Au    0.03851   -0.01487    0.03225
 28 Pd    0.03075    0.14691    0.07333
 29 Pd    0.07072   -0.00340    0.03121
 30 Pd    0.00331   -0.05885    0.02179
 31 Pd    0.00509    0.02019   -0.02497
 32 Pd    0.00127    0.02464   -0.01599
 33 Pd   -0.00109   -0.02540    0.04018
 34 Pd    0.01130   -0.04005   -0.01005
 35 Pd   -0.02569   -0.01999    0.00438
 36 Pd    0.00283   -0.03887   -0.03456
 37 Pd   -0.09116   -0.03173   -0.00165
 38 Pd    0.03111   -0.10887   -0.02071
 39 Pd    0.12823    0.00398   -0.04848
 40 Pd    0.00191    0.06059    0.10197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999189   -0.021334    9.927077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007691    1.992683   10.017136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966246    1.997813   11.982700    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003817   -0.021222   11.986446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971714   -0.033028   13.996261    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994587    1.976639   13.988229    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.958115    2.002847   16.039877    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004570   -0.043402   16.060290    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.978958   -0.029450   18.126526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003036    1.963043   18.081674    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.969795    4.030485   10.010088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008192    6.027820    9.998075    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972046    6.024166   12.001365    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997168    4.029741   11.975047    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.952638    4.039536   13.997420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993409    6.046145   13.998523    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974318    6.025906   16.024912    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998659    4.058010   16.050901    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936725    4.033935   18.073340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008819    6.059182   18.067546    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991662    4.019596   19.795615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990030   -0.022783   10.028755    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.965316    2.018558    9.922855    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017528    1.995065   11.985058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977795   -0.011163   12.003257    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016370   -0.032893   13.999300    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980681    2.006297   13.973960    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.027186    1.998496   16.045618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977855   -0.024227   16.014165    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003716   -0.030932   18.022944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974142    2.013052   18.056198    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015540    4.031492   10.007329    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966543    6.003858   10.036911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015881    6.026879   12.001089    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978821    4.024967   12.001723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.040661    4.041813   13.994666    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982396    6.014512   14.012801    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013447    6.026947   16.024467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978651    4.041187   16.054529    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052430    4.033125   18.073332    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968345    6.004129   18.003817    ( 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 12:39:26  -118.639080  -2.43
iter:   2 12:40:23  -127.767614  -2.03  -2.25
iter:   3 12:41:09  -118.444501  -2.44  -1.79
iter:   4 12:42:08  -117.874862  -3.08  -2.37
iter:   5 12:43:08  -117.859931  -3.69  -2.86
iter:   6 12:44:06  -117.848234c -4.37  -2.86
iter:   7 12:44:52  -117.833140c -4.72  -3.02
iter:   8 12:45:49  -117.825760c -4.58  -3.20
iter:   9 12:46:49  -117.825325c -5.20  -3.50
iter:  10 12:47:47  -117.825186c -5.56  -3.62
iter:  11 12:48:41  -117.825334c -5.60  -3.72
iter:  12 12:49:32  -117.825106c -5.85  -3.71
iter:  13 12:50:31  -117.824940c -6.20  -3.83
iter:  14 12:51:43  -117.824882c -6.42  -4.03c
iter:  15 12:52:44  -117.824777c -6.27  -4.05c
iter:  16 12:53:40  -117.824690c -6.69  -4.23c
iter:  17 12:54:33  -117.824691c -7.07  -4.32c
iter:  18 12:55:29  -117.824674c -7.18  -4.31c
iter:  19 12:56:23  -117.824670c -7.11  -4.31c
iter:  20 12:57:08  -117.824686c -7.46c -4.49c

Converged after 20 iterations.

Dipole moment: (-2.632568, 12.101737, 0.165580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.491004
Potential:      +23.401344
External:        +0.000000
XC:             +61.457661
Entropy (-ST):   -2.254331
Local:           -3.065522
--------------------------
Free energy:   -118.951851
Extrapolated:  -117.824686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32013    1.43023
  0   307     -0.28076    1.25739
  0   308     -0.27449    1.22788
  0   309     -0.21306    0.92495

  1   306     -0.26141    1.16502
  1   307     -0.24534    1.08597
  1   308     -0.21902    0.95464
  1   309     -0.18418    0.78389


Fermi level: -0.22810

No gap

Forces in eV/Ang:
  0 Au   -0.00344    0.00092   -0.07212
  1 Pd    0.00193    0.00185    0.00413
  2 Pd   -0.00311    0.00031   -0.02654
  3 Pd   -0.02005    0.00979    0.00577
  4 Pd   -0.00763    0.02140    0.01980
  5 Au   -0.01585    0.00847    0.02139
  6 Au    0.02112   -0.00872    0.03752
  7 Pd   -0.01486    0.03582   -0.03580
  8 Au   -0.06910    0.01316    0.07519
  9 Pd    0.00489   -0.05523   -0.07053
 10 Pd    0.00626    0.00216   -0.00071
 11 Pd    0.00234   -0.02081   -0.00461
 12 Pd    0.03252    0.00123   -0.00160
 13 Au   -0.02512   -0.00333   -0.00250
 14 Pd    0.02559   -0.02518    0.02285
 15 Pd   -0.01657   -0.01804    0.02440
 16 Pd   -0.00660    0.01242    0.01458
 17 Au   -0.02139   -0.02539    0.10671
 18 Pd   -0.04262   -0.00192   -0.06193
 19 Pd    0.00809    0.03833   -0.04526
 20 Pd   -0.00350   -0.00037   -0.00616
 21 Pd    0.00769   -0.00381   -0.01574
 22 Au   -0.00719   -0.00555   -0.06211
 23 Pd    0.01588   -0.00331    0.00202
 24 Pd    0.00734    0.04059   -0.00727
 25 Pd    0.00860    0.03255    0.01202
 26 Pd    0.02035   -0.00930    0.02748
 27 Au   -0.00912   -0.01845    0.01795
 28 Pd    0.00409    0.00700    0.01711
 29 Pd    0.06834    0.01542    0.01600
 30 Pd   -0.00656   -0.05127    0.03734
 31 Pd   -0.01339   -0.00086   -0.01124
 32 Pd   -0.00229    0.00975   -0.03961
 33 Pd   -0.03015    0.00843    0.03176
 34 Pd    0.02048   -0.05716    0.00140
 35 Pd   -0.03216   -0.03254    0.03041
 36 Pd    0.02804    0.02805    0.02228
 37 Pd    0.01612    0.00949   -0.01794
 38 Pd    0.02222   -0.01276   -0.06188
 39 Pd    0.03215   -0.01210   -0.05170
 40 Pd   -0.00316    0.05823    0.03932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.997864   -0.022916    9.907490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009277    1.991390   10.020631    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964166    1.995502   11.973991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999012   -0.020179   11.985912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970666   -0.029881   13.998569    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991927    1.977215   13.992263    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.961225    2.000319   16.049310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000625   -0.039638   16.060200    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.965717   -0.029738   18.150413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004190    1.945148   18.071625    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968068    4.033261   10.010860    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010040    6.025763    9.995021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975956    6.026428   11.998659    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993474    4.028779   11.975334    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.956285    4.036145   14.000877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991044    6.044456   14.001190    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974648    6.029160   16.030663    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995463    4.055213   16.071249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.920794    4.036076   18.066059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011643    6.073834   18.063721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990933    4.021394   19.771099    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991751   -0.025938   10.028138    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.963181    2.017398    9.903439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021149    1.994615   11.983538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981151   -0.004010   11.997116    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.017899   -0.028591   14.001309    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983516    2.005145   13.976875    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.026004    1.997026   16.049716    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980508   -0.021527   16.018801    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016274   -0.032143   18.027545    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972971    2.004366   18.066939    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015633    4.034012   10.005423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964876    6.005078   10.033870    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012439    6.027753   12.006561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981586    4.015885   12.000176    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.036719    4.037942   13.998735    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986510    6.017689   14.015582    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014739    6.027646   16.022421    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981902    4.038847   16.048639    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066843    4.033381   18.068647    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966666    6.013485   18.011447    ( 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 12:58:28  -118.569986  -2.59
iter:   2 12:59:26  -129.344235  -2.00  -2.26
iter:   3 13:00:24  -118.547456  -2.49  -1.74
iter:   4 13:01:24  -117.866784  -3.08  -2.37
iter:   5 13:02:09  -117.854287  -3.87  -3.03
iter:   6 13:03:08  -117.854504c -4.52  -3.09
iter:   7 13:04:03  -117.846132c -5.10  -3.17
iter:   8 13:04:52  -117.843465c -4.77  -3.35
iter:   9 13:05:43  -117.843124c -5.22  -3.57
iter:  10 13:06:41  -117.842995c -5.72  -3.71
iter:  11 13:07:36  -117.843117c -5.72  -3.75
iter:  12 13:08:19  -117.842741c -6.07  -3.77
iter:  13 13:09:18  -117.842577c -6.25  -3.97
iter:  14 13:10:17  -117.842582c -6.69  -4.21c
iter:  15 13:11:11  -117.842455c -6.46  -4.07c
iter:  16 13:11:58  -117.842448c -6.95  -4.52c
iter:  17 13:12:55  -117.842459c -7.29  -4.60c
iter:  18 13:13:58  -117.842472c -7.65c -4.55c

Converged after 18 iterations.

Dipole moment: (-2.261801, 11.362654, 0.161349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.188969
Potential:      +24.807242
External:        +0.000000
XC:             +61.735473
Entropy (-ST):   -2.248646
Local:           -3.071894
--------------------------
Free energy:   -118.966795
Extrapolated:  -117.842472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32571    1.43197
  0   307     -0.28545    1.25525
  0   308     -0.27939    1.22670
  0   309     -0.21955    0.93165

  1   306     -0.26757    1.16995
  1   307     -0.25070    1.08706
  1   308     -0.22232    0.94545
  1   309     -0.18870    0.78089


Fermi level: -0.23324

No gap

Forces in eV/Ang:
  0 Au    0.00848   -0.00328   -0.03072
  1 Pd    0.00234    0.00128   -0.01425
  2 Pd    0.00749   -0.00634   -0.01456
  3 Pd   -0.00671    0.01207    0.00215
  4 Pd   -0.00123    0.01327    0.00316
  5 Au   -0.00501    0.01659   -0.01213
  6 Au   -0.02232   -0.02175    0.01892
  7 Pd    0.00044   -0.00679   -0.01647
  8 Au   -0.02063    0.00837    0.03307
  9 Pd    0.00142   -0.01757    0.00787
 10 Pd    0.00512   -0.00299   -0.02105
 11 Pd   -0.00124   -0.00965   -0.00211
 12 Pd   -0.01380    0.00949   -0.00071
 13 Au    0.00552   -0.01102   -0.00098
 14 Pd    0.01684   -0.00922    0.01300
 15 Pd   -0.01009   -0.01430    0.04262
 16 Pd   -0.00432    0.02280    0.01516
 17 Au    0.00345    0.00741    0.03621
 18 Pd   -0.01599   -0.00099   -0.01180
 19 Pd    0.00051    0.02741   -0.02727
 20 Pd   -0.00701   -0.01832   -0.01212
 21 Pd   -0.00358   -0.00259   -0.01346
 22 Au   -0.00671    0.00286   -0.03053
 23 Pd   -0.00678    0.00200    0.00297
 24 Pd    0.00513   -0.00852   -0.00733
 25 Pd   -0.00112    0.01784   -0.00352
 26 Pd    0.01828   -0.00545    0.02972
 27 Au    0.02405   -0.01447    0.00063
 28 Pd    0.00340    0.00823    0.00891
 29 Pd    0.03255    0.01408    0.00717
 30 Pd   -0.00879   -0.02090    0.01476
 31 Pd   -0.01399   -0.00460    0.00451
 32 Pd   -0.00337    0.00158   -0.00893
 33 Pd    0.01389   -0.00312    0.01917
 34 Pd   -0.00079    0.00870    0.01012
 35 Pd   -0.01629   -0.01408    0.01469
 36 Pd    0.01216    0.00228   -0.02659
 37 Pd    0.00614    0.01080   -0.01119
 38 Pd    0.00217   -0.00246   -0.02346
 39 Pd    0.00743   -0.00751   -0.03356
 40 Pd   -0.00607    0.01368    0.01524

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.429    14.429   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.646    91.646   1.3% ||
Hamiltonian:                                16.420     0.086   0.0% |
 Atomic:                                     2.204     0.782   0.0% |
  XC Correction:                             1.421     1.421   0.0% |
 Calculate atomic Hamiltonians:              7.900     7.900   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 6.176     6.176   0.1% |
LCAO initialization:                       191.184     1.696   0.0% |
 LCAO eigensolver:                          29.324     0.003   0.0% |
  Calculate projections:                     0.140     0.140   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           1.154     1.154   0.0% |
  Potential matrix:                         27.854    27.854   0.4% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             153.959   153.959   2.2% ||
 Set positions (LCAO WFS):                   6.205     1.476   0.0% |
  Basic WFS set positions:                   0.007     0.007   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     3.247     3.247   0.0% |
  ST tci:                                    1.145     1.145   0.0% |
  mktci:                                     0.329     0.329   0.0% |
PWDescriptor:                               11.316    11.316   0.2% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6699.990   206.871   2.9% ||
 Davidson:                                5667.599  1132.877  15.9% |-----|
  Apply H:                                 544.200   532.453   7.5% |--|
   HMM T:                                   11.747    11.747   0.2% |
  Subspace diag:                           985.883     0.041   0.0% |
   calc_h_matrix:                          683.476   165.229   2.3% ||
    Apply H:                               518.247   505.602   7.1% |--|
     HMM T:                                 12.644    12.644   0.2% |
   diagonalize:                             62.135    62.135   0.9% |
   rotate_psi:                             240.232   240.232   3.4% ||
  calc. matrices:                         2089.517  1033.796  14.5% |-----|
   Apply H:                               1055.721  1033.775  14.5% |-----|
    HMM T:                                  21.946    21.946   0.3% |
  diagonalize:                             495.169   495.169   6.9% |--|
  rotate_psi:                              419.953   419.953   5.9% |-|
 Density:                                  497.469     0.007   0.0% |
  Atomic density matrices:                   1.519     1.519   0.0% |
  Mix:                                     190.673   190.673   2.7% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          305.145   305.139   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              302.523     1.930   0.0% |
  Atomic:                                   49.311    27.494   0.4% |
   XC Correction:                           21.817    21.817   0.3% |
  Calculate atomic Hamiltonians:           141.594   141.594   2.0% ||
  Communicate:                               0.056     0.056   0.0% |
  Poisson:                                   1.216     1.216   0.0% |
  XC 3D grid:                              108.415   108.415   1.5% ||
 Orthonormalize:                            25.529     0.004   0.0% |
  calc_s_matrix:                             6.900     6.900   0.1% |
  inverse-cholesky:                          0.602     0.602   0.0% |
  projections:                              10.977    10.977   0.2% |
  rotate_psi_s:                              7.046     7.046   0.1% |
Set symmetry:                                0.045     0.045   0.0% |
Other:                                     101.582   101.582   1.4% ||
-------------------------------------------------------------------
Total:                                              7126.643 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:14:13 2023
