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

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 08:33:45 2023
Arch:   x86_64
Pid:    2362
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.12 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Au Au     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        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 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:36:13  -149.103153
iter:   2 08:37:08  -141.198473  -1.27  -1.20
iter:   3 08:38:02  -150.757702  -1.46  -1.26
iter:   4 08:38:56  -135.329218  -1.46  -1.22
iter:   5 08:39:51  -124.730875  -0.61  -1.31
iter:   6 08:40:45  -120.779171  -1.57  -1.69
iter:   7 08:41:39  -117.523689  -2.15  -1.81
iter:   8 08:42:34  -115.873069  -1.88  -1.85
iter:   9 08:43:29  -116.885669  -2.43  -1.99
iter:  10 08:44:24  -115.608646  -2.60  -1.99
iter:  11 08:45:19  -115.402762  -2.92  -2.17
iter:  12 08:46:14  -115.258011  -2.97  -2.26
iter:  13 08:47:08  -115.173576c -3.13  -2.37
iter:  14 08:48:02  -115.088613c -3.32  -2.45
iter:  15 08:48:55  -115.018760c -3.48  -2.60
iter:  16 08:49:49  -115.004335c -3.91  -2.84
iter:  17 08:50:44  -114.997593c -3.99  -3.03
iter:  18 08:51:38  -114.994516c -4.68  -3.20
iter:  19 08:52:33  -114.994734c -5.17  -3.37
iter:  20 08:53:27  -114.993899c -5.38  -3.46
iter:  21 08:54:21  -114.994259c -5.78  -3.52
iter:  22 08:55:14  -114.994076c -5.82  -3.59
iter:  23 08:56:09  -114.993898c -6.24  -3.67
iter:  24 08:57:04  -114.994446c -6.03  -3.75
iter:  25 08:58:00  -114.994362c -6.31  -3.90
iter:  26 08:58:55  -114.994511c -6.60  -4.05c
iter:  27 08:59:52  -114.994032c -6.49  -4.04c
iter:  28 09:00:50  -114.994024c -6.75  -4.18c
iter:  29 09:01:49  -114.994023c -7.22  -4.30c
iter:  30 09:02:47  -114.993921c -7.26  -4.35c
iter:  31 09:03:45  -114.993944c -7.44c -4.45c

Converged after 31 iterations.

Dipole moment: (-3.140355, 0.070956, -0.022549) |e|*Ang

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

Kinetic:       -181.901480
Potential:      +13.773379
External:        +0.000000
XC:             +57.167595
Entropy (-ST):   -2.198443
Local:           -2.934216
--------------------------
Free energy:   -116.093166
Extrapolated:  -114.993944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49639    1.43536
  0   299     -0.48180    1.37441
  0   300     -0.45361    1.24736
  0   301     -0.39956    0.98237

  1   298     -0.44562    1.20953
  1   299     -0.43255    1.14622
  1   300     -0.39244    0.94680
  1   301     -0.35553    0.76659


Fermi level: -0.40309

No gap

Forces in eV/Ang:
  0 Au   -0.18481    0.01519   -0.46794
  1 Pd   -0.04406    0.20794   -0.07913
  2 Pd   -0.11700    0.28268    0.05125
  3 Au    0.04572   -0.17496    0.02749
  4 Pd   -0.26565    0.13970   -0.15763
  5 Pd   -0.13415    0.25490    0.11593
  6 Pd   -0.11874    0.11830   -0.17835
  7 Au    0.00523    0.11442   -0.02423
  8 Pd   -0.12684   -0.05246    0.11001
  9 Au   -0.00531    0.18569    0.47089
 10 Pd    0.01109   -0.02161    0.25203
 11 Pd    0.08288   -0.21917    0.06403
 12 Pd   -0.11199   -0.27506    0.00247
 13 Pd   -0.10848    0.12974   -0.08353
 14 Pd    0.00686   -0.14043   -0.15443
 15 Pd   -0.00316   -0.24869   -0.26838
 16 Au   -0.16606   -0.17619    0.11889
 17 Pd    0.00564   -0.07846   -0.04360
 18 Pd    0.01440    0.06253   -0.01222
 19 Pd   -0.00022   -0.13049    0.13773
 20 Pd    0.13834   -0.12294   -0.01466
 21 Pd    0.03878    0.07498    0.04374
 22 Au    0.16843    0.17694   -0.11770
 23 Pd   -0.03735   -0.12930    0.03470
 24 Pd    0.24903    0.00560   -0.02424
 25 Pd    0.14179   -0.01086    0.11977
 26 Pd    0.12043    0.11334   -0.15291
 27 Pd   -0.00491    0.06810   -0.04839
 28 Pd    0.12954   -0.04800    0.10825
 29 Au    0.00483   -0.01792    0.30617
 30 Pd   -0.00537    0.12198    0.11710
 31 Pd   -0.08934   -0.07449    0.18927
 32 Pd    0.12093   -0.12248   -0.11877
 33 Pd    0.10500    0.12248   -0.04420
 34 Pd   -0.00522    0.00250   -0.05137
 35 Pd    0.00387    0.00820   -0.28090
 36 Au    0.16501   -0.17183    0.12767
 37 Pd   -0.00400   -0.06050   -0.07518
 38 Pd   -0.01509    0.05898   -0.02008
 39 Pd    0.00105    0.01161    0.01351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.969728    0.001519    9.953206    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989250    2.026241    9.992087    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976509    2.033715   12.010572    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998229   -0.017496   12.008197    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961644    0.013970   13.995131    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980241    2.030938   14.022487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976335    2.017277   15.998507    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994179    0.011442   16.013919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975525   -0.005246   18.032791    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993125    2.024016   18.068879    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989318    4.008733   10.025203    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001944    5.994425   10.006403    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977010    5.988836   12.005694    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982809    4.023869   11.997094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988895    3.996852   13.995451    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993341    5.991473   13.984057    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.971603    5.998723   16.028231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994221    4.003048   16.011982    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989649    4.017148   18.020567    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993634    6.003293   18.035562    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.012938   -0.012294    9.998534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986639    2.012945   10.004374    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.015947    2.023141   11.993677    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979027   -0.012930   12.008917    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.024007    0.000560   14.008471    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996940    2.004362   14.022871    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011147    2.016782   16.001051    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982270    0.006810   16.011503    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.012058   -0.004800   18.032615    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983245    2.003655   18.052407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998567    4.023093   10.011710    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973828    6.008893   10.018927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011197    6.004094   11.993570    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993262    4.023143   12.001027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998582    4.011145   14.005757    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983149    6.017162   13.982805    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.015605    5.999159   16.029109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982361    4.004845   16.008825    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997595    4.016792   18.019781    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982867    6.017503   18.023140    ( 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 09:05:15  -120.983748  -1.68
iter:   2 09:06:14  -152.952193  -1.25  -1.85
iter:   3 09:07:14  -118.049988  -1.87  -1.45
iter:   4 09:08:14  -115.481986  -2.29  -2.04
iter:   5 09:09:15  -115.293818  -3.26  -2.42
iter:   6 09:10:16  -115.298576c -3.28  -2.54
iter:   7 09:11:16  -115.152996c -3.91  -2.50
iter:   8 09:12:17  -115.129973c -3.55  -2.82
iter:   9 09:13:18  -115.126322c -4.15  -2.99
iter:  10 09:14:18  -115.120349c -4.70  -3.08
iter:  11 09:15:18  -115.120407c -5.16  -3.23
iter:  12 09:16:19  -115.119976c -4.83  -3.25
iter:  13 09:17:19  -115.119592c -4.94  -3.40
iter:  14 09:18:21  -115.118210c -5.50  -3.33
iter:  15 09:19:21  -115.117855c -5.49  -3.63
iter:  16 09:20:20  -115.117968c -5.49  -3.79
iter:  17 09:21:21  -115.117571c -6.00  -3.90
iter:  18 09:22:21  -115.117535c -6.17  -3.95
iter:  19 09:23:21  -115.117636c -6.49  -4.07c
iter:  20 09:24:23  -115.117257c -6.48  -4.09c
iter:  21 09:25:23  -115.117386c -6.89  -4.17c
iter:  22 09:26:25  -115.117314c -6.92  -4.34c
iter:  23 09:27:26  -115.117360c -7.17  -4.43c
iter:  24 09:28:27  -115.117367c -7.15  -4.59c
iter:  25 09:29:27  -115.117374c -7.68c -4.73c

Converged after 25 iterations.

Dipole moment: (-1.976854, 0.901026, -0.026715) |e|*Ang

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

Kinetic:       -189.193391
Potential:      +20.149546
External:        +0.000000
XC:             +57.987789
Entropy (-ST):   -2.201620
Local:           -2.960508
--------------------------
Free energy:   -116.218184
Extrapolated:  -115.117374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50333    1.44564
  0   299     -0.48791    1.38180
  0   300     -0.45311    1.22427
  0   301     -0.40049    0.96507

  1   298     -0.44748    1.19738
  1   299     -0.43255    1.12469
  1   300     -0.39932    0.95925
  1   301     -0.36615    0.79624


Fermi level: -0.40748

No gap

Forces in eV/Ang:
  0 Au   -0.03601    0.00552   -0.15197
  1 Pd   -0.03819    0.05638    0.02722
  2 Pd    0.00447   -0.06155   -0.07159
  3 Au   -0.06500    0.06360   -0.06373
  4 Pd   -0.01196   -0.02610   -0.06816
  5 Pd    0.02075    0.01725   -0.08399
  6 Pd   -0.00879    0.02327    0.10074
  7 Au   -0.01304   -0.01680    0.00938
  8 Pd   -0.03247    0.00634    0.01135
  9 Au   -0.00741    0.04309    0.20918
 10 Pd   -0.00864   -0.01325    0.05360
 11 Pd    0.00048   -0.07690    0.01383
 12 Pd   -0.00811    0.05346   -0.07722
 13 Pd    0.03380   -0.03023   -0.03235
 14 Pd   -0.03327    0.02358   -0.00147
 15 Pd   -0.01178   -0.02576    0.02867
 16 Au    0.03054    0.02361   -0.09405
 17 Pd   -0.00614   -0.01328    0.02534
 18 Pd   -0.01684   -0.01759    0.03045
 19 Pd   -0.00108   -0.04144    0.02391
 20 Pd    0.06026   -0.04142    0.01636
 21 Pd    0.03881    0.04497   -0.00077
 22 Au   -0.02329    0.00547    0.00075
 23 Pd    0.04770    0.01165   -0.08308
 24 Pd    0.01270    0.00282   -0.00907
 25 Pd   -0.01163    0.04154   -0.04368
 26 Pd    0.01351    0.02155    0.04241
 27 Pd    0.00954    0.01850    0.03073
 28 Pd    0.03496    0.00771    0.01593
 29 Au    0.00779    0.01702    0.17975
 30 Pd    0.00784    0.05972    0.00016
 31 Pd   -0.01847   -0.04176    0.04000
 32 Pd    0.02035   -0.04517   -0.01344
 33 Pd   -0.01812   -0.00581    0.02024
 34 Pd    0.03108    0.00555   -0.07029
 35 Pd    0.01064   -0.03938   -0.04189
 36 Au   -0.02959    0.02665   -0.03682
 37 Pd    0.00693   -0.06318   -0.01918
 38 Pd    0.01537   -0.01912    0.02639
 39 Pd    0.00192   -0.00150    0.07547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.963367    0.002328    9.930316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984430    2.035169    9.994120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975524    2.030433   12.003235    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991557   -0.012618   12.001434    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.956940    0.012830   13.985528    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980855    2.036095   14.014586    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973849    2.021373   16.007486    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992791    0.011019   16.014658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970294   -0.005203   18.035452    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992231    2.031179   18.098190    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988494    4.006981   10.034379    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003048    5.983066   10.008758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974685    5.991312   11.997109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985204    4.022142   11.992426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985271    3.997702   13.993329    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991986    5.985445   13.983852    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972905    5.999123   16.019246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993607    4.000572   16.014256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987953    4.015977   18.023809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993511    5.997015   18.039977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.021416   -0.018474   10.000173    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991461    2.018914   10.004843    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.015484    2.025995   11.992269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983875   -0.013270   12.000087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.028582    0.000945   14.007152    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.997441    2.008859   14.019516    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014181    2.020624   16.003843    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983272    0.009737   16.014318    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.017601   -0.004548   18.035765    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.984176    2.005327   18.076344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999373    4.031304   10.013213    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970634    6.003288   10.025790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.015001    5.997501   11.990564    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992572    4.024049   12.002725    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001984    4.011796   13.997263    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984385    6.012872   13.974569    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.014396    5.999953   16.026620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983084    3.997029   16.005731    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999119    4.015407   18.022471    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983094    6.017482   18.031732    ( 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 09:30:58  -117.455602  -2.47
iter:   2 09:31:59  -139.983851  -1.53  -2.02
iter:   3 09:32:59  -117.492015  -2.15  -1.55
iter:   4 09:33:59  -115.281613  -2.62  -2.12
iter:   5 09:34:59  -115.164577  -3.38  -2.70
iter:   6 09:35:59  -115.149976c -4.00  -2.98
iter:   7 09:37:00  -115.148773c -4.51  -3.15
iter:   8 09:38:01  -115.142029c -4.73  -3.16
iter:   9 09:39:02  -115.141541c -4.92  -3.35
iter:  10 09:40:07  -115.140405c -5.39  -3.45
iter:  11 09:41:11  -115.139742c -5.71  -3.56
iter:  12 09:42:15  -115.139537c -5.53  -3.69
iter:  13 09:43:18  -115.139123c -5.76  -3.93
iter:  14 09:44:21  -115.139246c -6.34  -3.68
iter:  15 09:45:25  -115.139008c -6.53  -4.03c
iter:  16 09:46:28  -115.139019c -6.29  -3.97
iter:  17 09:47:31  -115.139115c -6.52  -4.21c
iter:  18 09:48:32  -115.138947c -6.59  -4.22c
iter:  19 09:49:36  -115.138879c -7.19  -4.46c
iter:  20 09:50:40  -115.138777c -7.28  -4.60c
iter:  21 09:51:43  -115.138858c -7.76c -4.82c

Converged after 21 iterations.

Dipole moment: (-1.608866, 0.851987, -0.028580) |e|*Ang

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

Kinetic:       -191.620088
Potential:      +22.152344
External:        +0.000000
XC:             +58.391822
Entropy (-ST):   -2.200945
Local:           -2.962464
--------------------------
Free energy:   -116.239330
Extrapolated:  -115.138858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50624    1.44534
  0   299     -0.49043    1.37983
  0   300     -0.45601    1.22388
  0   301     -0.40338    0.96462

  1   298     -0.44953    1.19287
  1   299     -0.43386    1.11648
  1   300     -0.40433    0.96936
  1   301     -0.37242    0.81207


Fermi level: -0.41046

No gap

Forces in eV/Ang:
  0 Au    0.00237   -0.01226   -0.10823
  1 Pd   -0.01137    0.01613   -0.00109
  2 Pd    0.00054   -0.05104   -0.03312
  3 Au   -0.00953   -0.00029   -0.06326
  4 Pd    0.01693    0.00370   -0.00591
  5 Pd   -0.00197   -0.02361   -0.01773
  6 Pd    0.03335   -0.02434    0.06555
  7 Au   -0.00937    0.05527    0.03447
  8 Pd    0.00301   -0.00366   -0.01051
  9 Au    0.00328   -0.01272    0.09898
 10 Pd   -0.01924    0.00060    0.00132
 11 Pd   -0.01424   -0.01199    0.00100
 12 Pd    0.03549    0.05547   -0.05169
 13 Pd    0.00149   -0.01061    0.01733
 14 Pd    0.00186   -0.00036   -0.01656
 15 Pd    0.00282    0.02252   -0.01639
 16 Au   -0.00630    0.01973   -0.01339
 17 Pd    0.00569   -0.03355    0.02601
 18 Pd   -0.02434    0.01640    0.01636
 19 Pd   -0.00856   -0.01290   -0.00959
 20 Pd    0.01812   -0.01366    0.02373
 21 Pd    0.00300    0.04226   -0.01556
 22 Au   -0.00710   -0.05034   -0.03337
 23 Pd    0.01387    0.03101   -0.05239
 24 Pd   -0.01895    0.00038   -0.02803
 25 Pd    0.00040   -0.00623   -0.04132
 26 Pd   -0.02980   -0.01195    0.05951
 27 Pd    0.01118    0.01345    0.01997
 28 Pd   -0.00280    0.01422   -0.00864
 29 Au   -0.00331    0.01581    0.11942
 30 Pd    0.01858    0.00610   -0.03538
 31 Pd    0.00834   -0.03384   -0.02073
 32 Pd   -0.04212    0.04256    0.03025
 33 Pd    0.00167   -0.03837    0.00452
 34 Pd    0.00330    0.00827   -0.00283
 35 Pd   -0.00211    0.00101    0.01080
 36 Au    0.00540    0.00683   -0.01568
 37 Pd   -0.00615    0.00239    0.03014
 38 Pd    0.02374   -0.00348    0.00961
 39 Pd    0.01010   -0.01826    0.00969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.959399    0.000936    9.899550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980106    2.043349    9.994323    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974289    2.023133   11.995092    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.987306   -0.011663   11.988757    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.955390    0.013888   13.978970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979855    2.036752   14.009016    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976936    2.020420   16.020446    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.990741    0.020149   16.020120    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967378   -0.006130   18.035890    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992277    2.033939   18.130561    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985235    4.006094   10.040725    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001986    5.974301   10.010482    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978226    5.998971   11.985172    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985757    4.020657   11.992290    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983911    3.997013   13.988660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991762    5.984258   13.979269    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.971328    6.001047   16.013857    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994235    3.993686   16.018994    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983527    4.018407   18.027748    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992137    5.991139   18.041580    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.029181   -0.024367   10.004477    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994462    2.028747   10.002994    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.015413    2.020897   11.985621    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.987999   -0.009615   11.988165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.029639    0.001226   14.002052    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998777    2.009927   14.012479    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011909    2.021417   16.013167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985422    0.013671   16.018347    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.020716   -0.002598   18.036705    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.984139    2.008405   18.108132    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002564    4.036977   10.009341    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969765    5.994922   10.027206    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011200    6.000053   11.992932    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993275    4.019478   12.003890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.004044    4.013388   13.992478    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984667    6.011080   13.970313    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.015870    6.000114   16.023983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982447    3.993295   16.008361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003367    4.014657   18.025059    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984759    6.014753   18.037340    ( 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 09:53:15  -116.420011  -2.54
iter:   2 09:54:17  -128.784512  -1.81  -2.14
iter:   3 09:55:18  -116.247876  -2.34  -1.69
iter:   4 09:56:19  -115.227125  -2.93  -2.27
iter:   5 09:57:21  -115.168608  -3.66  -2.81
iter:   6 09:58:23  -115.171108c -4.04  -3.05
iter:   7 09:59:25  -115.156391c -4.83  -3.09
iter:   8 10:00:27  -115.154566c -4.78  -3.33
iter:   9 10:01:29  -115.153678c -5.20  -3.43
iter:  10 10:02:32  -115.152501c -5.67  -3.55
iter:  11 10:03:34  -115.153024c -5.80  -3.70
iter:  12 10:04:38  -115.152155c -5.64  -3.76
iter:  13 10:05:40  -115.152402c -6.33  -3.84
iter:  14 10:06:44  -115.152204c -6.60  -4.05c
iter:  15 10:07:46  -115.152208c -6.30  -3.97
iter:  16 10:08:50  -115.152393c -6.45  -4.20c
iter:  17 10:09:52  -115.152172c -6.98  -4.19c
iter:  18 10:10:54  -115.152153c -6.91  -4.30c
iter:  19 10:11:56  -115.151938c -6.91  -4.39c
iter:  20 10:13:00  -115.152033c -7.64c -4.63c

Converged after 20 iterations.

Dipole moment: (-1.338635, 0.272133, -0.031535) |e|*Ang

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

Kinetic:       -194.258687
Potential:      +24.297141
External:        +0.000000
XC:             +58.876874
Entropy (-ST):   -2.199575
Local:           -2.967574
--------------------------
Free energy:   -116.251820
Extrapolated:  -115.152033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51076    1.44790
  0   299     -0.49373    1.37731
  0   300     -0.46155    1.23173
  0   301     -0.40805    0.96851

  1   298     -0.45282    1.19001
  1   299     -0.43703    1.11292
  1   300     -0.41008    0.97866
  1   301     -0.37976    0.82878


Fermi level: -0.41435

No gap

Forces in eV/Ang:
  0 Au    0.01221   -0.00659   -0.05187
  1 Pd    0.00509   -0.00800   -0.02589
  2 Pd    0.01704   -0.03330   -0.01308
  3 Au   -0.00684    0.00160   -0.03802
  4 Pd    0.02815    0.00600    0.03324
  5 Pd    0.00173   -0.03641    0.00868
  6 Pd   -0.00447   -0.00511    0.02469
  7 Au    0.01476    0.00907    0.01893
  8 Pd    0.01258   -0.00852    0.00260
  9 Au    0.00053   -0.01713    0.02697
 10 Pd   -0.00773    0.00800   -0.03398
 11 Pd   -0.00696    0.01553   -0.03157
 12 Pd    0.00160    0.02689    0.00012
 13 Pd    0.00220   -0.01523    0.02220
 14 Pd    0.01575   -0.00740    0.00888
 15 Pd   -0.00946    0.04714    0.02280
 16 Au    0.01599    0.00065    0.00859
 17 Pd   -0.00343   -0.01031    0.01548
 18 Pd   -0.01027    0.01834    0.00484
 19 Pd   -0.00243    0.01284   -0.04050
 20 Pd   -0.00763   -0.00310   -0.01778
 21 Pd   -0.01167    0.01296   -0.04239
 22 Au   -0.01779   -0.01085   -0.01940
 23 Pd    0.01780   -0.00474   -0.01948
 24 Pd   -0.02688    0.01436    0.00758
 25 Pd   -0.00561   -0.02436    0.02056
 26 Pd    0.00130   -0.01906    0.02989
 27 Pd   -0.00907    0.03100    0.00868
 28 Pd   -0.01374   -0.00166   -0.01296
 29 Au    0.00050    0.00285    0.03112
 30 Pd    0.00662   -0.02196   -0.01563
 31 Pd    0.01298   -0.01381   -0.03029
 32 Pd   -0.00977    0.02828    0.01407
 33 Pd   -0.00852    0.00091    0.00361
 34 Pd   -0.01217   -0.02945    0.02869
 35 Pd    0.01152    0.02891    0.00932
 36 Au   -0.01598    0.02132    0.00444
 37 Pd    0.00571   -0.01169    0.02904
 38 Pd    0.01063    0.00979    0.00600
 39 Pd    0.00157   -0.00634   -0.01989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.958983   -0.000093    9.882337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979075    2.045627    9.991249    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975910    2.017125   11.990653    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.984628   -0.010794   11.980159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957683    0.014905   13.980244    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979772    2.033252   14.007935    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976595    2.020241   16.027527    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991977    0.023455   16.023842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967469   -0.007483   18.036806    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992229    2.033561   18.145829    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983413    4.006651   10.039362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001103    5.972509   10.007242    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978790    6.004144   11.981331    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986357    4.018300   11.994363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985132    3.995862   13.988266    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990320    5.988895   13.980791    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972987    6.001413   16.012664    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993864    3.990384   16.022296    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981003    4.021213   18.029679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991499    5.990445   18.037536    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.031271   -0.027072   10.003390    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994349    2.033519    9.997287    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.013266    2.018947   11.981312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991810   -0.009587   11.981834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027360    0.003178   14.001655    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998599    2.007655   14.013193    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012108    2.019818   16.019287    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984883    0.018987   16.020688    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.020567   -0.002389   18.035817    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.984324    2.009670   18.122882    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.004234    4.036710   10.006811    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970689    5.990423   10.024810    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009744    6.003209   11.994719    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992380    4.018821   12.004789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.003411    4.010087   13.993848    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.986370    6.013793   13.969100    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.014200    6.002771   16.023767    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983123    3.989838   16.012155    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005872    4.015618   18.026748    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.985370    6.013337   18.037246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:14:30  -115.354031  -3.08
iter:   2 10:15:32  -116.549478  -2.81  -2.53
iter:   3 10:16:33  -115.369317  -3.07  -2.18
iter:   4 10:17:34  -115.165404  -3.91  -2.55
iter:   5 10:18:33  -115.159216c -4.63  -3.30
iter:   6 10:19:35  -115.157629c -5.08  -3.39
iter:   7 10:20:35  -115.156556c -5.27  -3.65
iter:   8 10:21:37  -115.156425c -5.92  -3.79
iter:   9 10:22:38  -115.157350c -6.10  -3.87
iter:  10 10:23:38  -115.156379c -6.27  -3.85
iter:  11 10:24:38  -115.156694c -6.33  -3.97
iter:  12 10:25:40  -115.156599c -6.66  -4.22c
iter:  13 10:26:40  -115.156657c -7.18  -4.32c
iter:  14 10:27:40  -115.156540c -6.80  -4.39c
iter:  15 10:28:41  -115.156423c -7.11  -4.57c
iter:  16 10:29:42  -115.156548c -7.59c -4.59c

Converged after 16 iterations.

Dipole moment: (-1.301860, -0.075967, -0.031778) |e|*Ang

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

Kinetic:       -196.245023
Potential:      +25.953387
External:        +0.000000
XC:             +59.199105
Entropy (-ST):   -2.198786
Local:           -2.964624
--------------------------
Free energy:   -116.255941
Extrapolated:  -115.156548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51446    1.45032
  0   299     -0.49674    1.37697
  0   300     -0.46672    1.24156
  0   301     -0.41209    0.97327

  1   298     -0.45669    1.19379
  1   299     -0.44071    1.11583
  1   300     -0.41170    0.97134
  1   301     -0.38391    0.83390


Fermi level: -0.41744

No gap

Forces in eV/Ang:
  0 Au    0.00575   -0.00160   -0.02932
  1 Pd    0.00581   -0.00825   -0.03986
  2 Pd   -0.00473    0.00116   -0.00706
  3 Au    0.00045   -0.00859   -0.01640
  4 Pd    0.01505    0.01011    0.02836
  5 Pd   -0.00094   -0.02193    0.01771
  6 Pd   -0.00050   -0.00023    0.01002
  7 Au   -0.00063    0.01587    0.01516
  8 Pd    0.00686   -0.00660    0.01229
  9 Au   -0.00207   -0.00632   -0.00315
 10 Pd    0.00440    0.00619   -0.02610
 11 Pd   -0.00003    0.00801   -0.02971
 12 Pd    0.00344   -0.00639    0.01021
 13 Pd   -0.00756    0.01115    0.00786
 14 Pd    0.00758   -0.01137    0.00592
 15 Pd   -0.00080    0.02045    0.00454
 16 Au   -0.00765   -0.00096    0.00810
 17 Pd    0.00199   -0.01299    0.00642
 18 Pd    0.00333    0.00859    0.01196
 19 Pd    0.00046    0.01261   -0.01327
 20 Pd   -0.00844    0.00056   -0.03413
 21 Pd   -0.00988   -0.00561   -0.03243
 22 Au    0.00951   -0.00731   -0.00445
 23 Pd    0.00368    0.00532   -0.00481
 24 Pd   -0.01026    0.01400   -0.00493
 25 Pd   -0.00184   -0.01405    0.00461
 26 Pd    0.00163   -0.00124    0.01965
 27 Pd   -0.00080    0.00521    0.00958
 28 Pd   -0.00539   -0.00288    0.01227
 29 Au    0.00197   -0.00645    0.00650
 30 Pd   -0.00564   -0.01385   -0.00723
 31 Pd    0.00697   -0.00108   -0.02968
 32 Pd   -0.00413    0.00368    0.00371
 33 Pd    0.00039   -0.00209    0.01020
 34 Pd   -0.00822   -0.01172    0.02898
 35 Pd    0.00008    0.01627    0.02164
 36 Au    0.01151   -0.00767   -0.00910
 37 Pd   -0.00197    0.00659    0.00624
 38 Pd   -0.00224    0.00947    0.00667
 39 Pd   -0.00210    0.00638   -0.01997

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.353    16.353   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.426    90.426   1.3% ||
Hamiltonian:                                12.891     0.068   0.0% |
 Atomic:                                     2.394     1.257   0.0% |
  XC Correction:                             1.137     1.137   0.0% |
 Calculate atomic Hamiltonians:              6.870     6.870   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.492     3.492   0.1% |
LCAO initialization:                        79.069     0.409   0.0% |
 LCAO eigensolver:                           7.124     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.409     0.409   0.0% |
  Potential matrix:                          6.553     6.553   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              69.803    69.803   1.0% |
 Set positions (LCAO WFS):                   1.734     0.414   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.895     0.895   0.0% |
  ST tci:                                    0.328     0.328   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.553     0.553   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                6739.148   270.798   3.9% |-|
 Davidson:                                5755.849  1223.347  17.5% |------|
  Apply H:                                 457.349   446.387   6.4% |--|
   HMM T:                                   10.962    10.962   0.2% |
  Subspace diag:                           968.318     0.034   0.0% |
   calc_h_matrix:                          670.601   186.302   2.7% ||
    Apply H:                               484.299   471.695   6.8% |--|
     HMM T:                                 12.604    12.604   0.2% |
   diagonalize:                             14.264    14.264   0.2% |
   rotate_psi:                             283.418   283.418   4.1% |-|
  calc. matrices:                         2091.871  1160.116  16.6% |------|
   Apply H:                                931.755   908.947  13.0% |----|
    HMM T:                                  22.808    22.808   0.3% |
  diagonalize:                             459.700   459.700   6.6% |--|
  rotate_psi:                              555.265   555.265   8.0% |--|
 Density:                                  416.093     0.007   0.0% |
  Atomic density matrices:                   1.540     1.540   0.0% |
  Mix:                                     157.700   157.700   2.3% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          256.730   256.725   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              272.658     1.319   0.0% |
  Atomic:                                   61.315    36.549   0.5% |
   XC Correction:                           24.765    24.765   0.4% |
  Calculate atomic Hamiltonians:           134.967   134.967   1.9% ||
  Communicate:                               0.156     0.156   0.0% |
  Poisson:                                   1.121     1.121   0.0% |
  XC 3D grid:                               73.781    73.781   1.1% |
 Orthonormalize:                            23.749     0.003   0.0% |
  calc_s_matrix:                             4.196     4.196   0.1% |
  inverse-cholesky:                          0.270     0.270   0.0% |
  projections:                              12.857    12.857   0.2% |
  rotate_psi_s:                              6.423     6.423   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.764    36.764   0.5% |
-------------------------------------------------------------------
Total:                                              6975.248 100.0%

Memory usage: 978.58 MiB
Date: Mon Mar 27 10:30:01 2023
