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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 09:17:55 2023
Arch:   x86_64
Pid:    89945
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.14 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        Au       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:19:38  -149.510844
iter:   2 09:20:13  -139.920994  -1.26  -1.20
iter:   3 09:20:47  -136.815018  -1.57  -1.27
iter:   4 09:21:22  -177.627968  -0.79  -1.29
iter:   5 09:21:57  -136.488095  -0.63  -1.22
iter:   6 09:22:33  -122.504934  -1.67  -1.70
iter:   7 09:23:09  -117.062738  -1.66  -1.79
iter:   8 09:23:44  -117.550447  -2.34  -1.84
iter:   9 09:24:20  -116.161722  -2.01  -1.93
iter:  10 09:24:55  -115.592769  -2.80  -2.06
iter:  11 09:25:31  -115.405809  -2.93  -2.15
iter:  12 09:26:06  -115.256365  -2.90  -2.25
iter:  13 09:26:41  -115.180367c -3.08  -2.31
iter:  14 09:27:17  -115.226871c -3.39  -2.42
iter:  15 09:27:53  -115.228637c -3.40  -2.38
iter:  16 09:28:29  -115.111996c -3.66  -2.42
iter:  17 09:29:05  -115.097982c -3.87  -2.59
iter:  18 09:29:40  -115.091546c -3.78  -2.69
iter:  19 09:30:17  -115.088786c -4.23  -2.79
iter:  20 09:30:52  -115.089341c -4.85  -2.85
iter:  21 09:31:29  -115.098433c -4.03  -2.91
iter:  22 09:32:05  -115.082595c -4.53  -2.93
iter:  23 09:32:40  -115.083447c -4.99  -3.16
iter:  24 09:33:17  -115.080207c -4.99  -3.22
iter:  25 09:33:52  -115.079479c -5.12  -3.50
iter:  26 09:34:28  -115.079335c -6.07  -3.82
iter:  27 09:35:04  -115.078972c -5.72  -3.84
iter:  28 09:35:40  -115.079202c -6.21  -3.95
iter:  29 09:36:16  -115.078846c -6.69  -3.93
iter:  30 09:36:53  -115.078856c -7.08  -4.16c
iter:  31 09:37:29  -115.078963c -6.74  -4.22c
iter:  32 09:38:04  -115.079019c -6.85  -4.36c
iter:  33 09:38:41  -115.079055c -7.68c -4.49c

Converged after 33 iterations.

Dipole moment: (-4.568946, -0.001675, -0.029656) |e|*Ang

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

Kinetic:       -189.413452
Potential:      +19.886274
External:        +0.000000
XC:             +58.473756
Entropy (-ST):   -2.250042
Local:           -2.900612
--------------------------
Free energy:   -116.204076
Extrapolated:  -115.079055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50556    1.44417
  0   299     -0.45773    1.23386
  0   300     -0.43926    1.14486
  0   301     -0.43137    1.10605

  1   298     -0.44983    1.19615
  1   299     -0.42899    1.09428
  1   300     -0.38965    0.89822
  1   301     -0.36962    0.80043


Fermi level: -0.41008

No gap

Forces in eV/Ang:
  0 Pd    0.13087    0.00069   -0.15587
  1 Pd    0.20852   -0.08015    0.05071
  2 Au    0.16913   -0.04466    0.05173
  3 Pd    0.24007   -0.00265   -0.07829
  4 Pd    0.13435   -0.00392    0.42959
  5 Pd    0.12291   -0.11675   -0.02713
  6 Pd    0.02541   -0.13675   -0.04384
  7 Pd   -0.00416    0.15437   -0.06766
  8 Pd    0.01234   -0.00277   -0.14836
  9 Pd   -0.08027   -0.21425   -0.06142
 10 Au   -0.01315    0.00012   -0.65010
 11 Pd    0.20772    0.08207    0.05546
 12 Au    0.16622    0.04453    0.05052
 13 Pd    0.39556    0.00141    0.01367
 14 Pd   -0.12067   -0.00043    0.13632
 15 Pd    0.12897    0.12123   -0.00423
 16 Pd   -0.28214    0.13374   -0.04245
 17 Au   -0.20329   -0.20526   -0.26968
 18 Pd   -0.12308    0.00817   -0.01756
 19 Au   -0.11452    0.30816    0.49921
 20 Pd   -0.13517    0.00012    0.11171
 21 Pd   -0.19795    0.05724   -0.08414
 22 Pd   -0.11306    0.10220   -0.06269
 23 Au   -0.34664   -0.00120   -0.12576
 24 Pd   -0.13916   -0.00380    0.06895
 25 Pd   -0.13620    0.15471    0.29626
 26 Pd   -0.01515   -0.28632   -0.20358
 27 Pd    0.00611   -0.14798   -0.05399
 28 Pd   -0.01918   -0.00650   -0.13541
 29 Au    0.12205   -0.11565    0.31667
 30 Pd    0.01279   -0.00005    0.25907
 31 Pd   -0.19756   -0.05958   -0.09089
 32 Pd   -0.11273   -0.10415   -0.06369
 33 Pd   -0.40833    0.00156    0.03524
 34 Pd    0.13654   -0.00009   -0.17945
 35 Pd   -0.12801   -0.13996    0.25868
 36 Pd    0.26996    0.28893   -0.20407
 37 Pd    0.14234    0.13940   -0.18793
 38 Au    0.17959    0.00984    0.54644
 39 Pd    0.08982    0.06445   -0.19939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001296    0.000069    9.984413    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014508    1.997432   10.005071    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005122    2.000981   12.010621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017663   -0.000265   11.997618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001644   -0.000392   14.053853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005948    1.993773   14.008181    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990751    1.991773   16.011958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993240    0.015437   16.009576    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989443   -0.000277   18.006953    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985630    1.984023   18.015647    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986894    4.010906    9.934990    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014428    6.024550   10.005546    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004831    6.020795   12.010499    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.033212    4.011036   12.006815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976142    4.010851   14.024527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006553    6.028466   14.010472    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959995    6.029716   16.012097    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.973328    3.990369   15.989374    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975901    4.011711   18.020034    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.982205    6.047158   18.071711    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985587    0.000012   10.011171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.962967    2.011172    9.991586    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987798    2.015668   11.999179    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.948097   -0.000120   11.992871    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985188   -0.000380   14.017790    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969142    2.020918   14.040521    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997589    1.976815   15.995984    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983373   -0.014798   16.010943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997186   -0.000650   18.008249    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.994967    1.993882   18.053456    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000383    4.010890   10.025907    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963006    6.010384    9.990911    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987831    6.005927   11.999079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.941929    4.011051   12.008972    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012758    4.010885   13.992950    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969961    6.002346   14.036763    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.026100    6.045235   15.995935    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996996    4.024835   15.997549    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017063    4.011879   18.076433    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991743    6.022787   18.001851    ( 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 09:39:55  -117.914730  -1.56
iter:   2 09:41:00  -121.361931  -2.02  -1.99
iter:   3 09:42:06  -117.272545  -2.21  -1.83
iter:   4 09:42:48  -116.224877  -2.69  -2.03
iter:   5 09:43:26  -115.387863  -3.12  -2.20
iter:   6 09:44:06  -115.304227  -3.16  -2.57
iter:   7 09:44:45  -115.265784c -3.30  -2.68
iter:   8 09:45:24  -115.263006c -3.97  -2.92
iter:   9 09:46:03  -115.256944c -4.52  -3.00
iter:  10 09:46:43  -115.266426c -4.58  -3.11
iter:  11 09:47:22  -115.254242c -4.75  -3.03
iter:  12 09:48:08  -115.252871c -4.83  -3.22
iter:  13 09:49:03  -115.253289c -5.25  -3.38
iter:  14 09:49:59  -115.253065c -5.13  -3.48
iter:  15 09:50:55  -115.252924c -5.42  -3.64
iter:  16 09:51:50  -115.252524c -5.60  -3.71
iter:  17 09:52:47  -115.252899c -6.10  -3.69
iter:  18 09:53:43  -115.252346c -5.91  -3.71
iter:  19 09:54:39  -115.252122c -6.16  -3.86
iter:  20 09:55:36  -115.252094c -6.62  -3.95
iter:  21 09:56:31  -115.251984c -6.31  -3.98
iter:  22 09:57:28  -115.252104c -6.64  -4.07c
iter:  23 09:58:25  -115.252038c -6.93  -4.16c
iter:  24 09:59:22  -115.252158c -6.72  -4.07c
iter:  25 10:00:17  -115.252191c -6.71  -4.29c
iter:  26 10:01:06  -115.252156c -7.25  -4.45c
iter:  27 10:03:16  -115.252130c -6.94  -4.52c
iter:  28 10:04:12  -115.252089c -7.64c -4.65c

Converged after 28 iterations.

Dipole moment: (-5.587135, 0.061247, -0.030048) |e|*Ang

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

Kinetic:       -195.051934
Potential:      +24.485473
External:        +0.000000
XC:             +59.402209
Entropy (-ST):   -2.252828
Local:           -2.961423
--------------------------
Free energy:   -116.378503
Extrapolated:  -115.252089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51351    1.44659
  0   299     -0.46609    1.23862
  0   300     -0.44706    1.14710
  0   301     -0.43235    1.07449

  1   298     -0.45638    1.19234
  1   299     -0.43549    1.09011
  1   300     -0.40296    0.92783
  1   301     -0.38054    0.81765


Fermi level: -0.41742

No gap

Forces in eV/Ang:
  0 Pd    0.04021    0.00077   -0.01390
  1 Pd    0.07855   -0.00432   -0.01024
  2 Au   -0.06053    0.04275   -0.02518
  3 Pd    0.03492   -0.00126    0.00976
  4 Pd   -0.04952   -0.00014   -0.02788
  5 Pd    0.03669   -0.02923   -0.09260
  6 Pd   -0.08411   -0.03974    0.03936
  7 Pd    0.01087   -0.07360    0.04883
  8 Pd   -0.00932    0.00433   -0.06142
  9 Pd    0.00219   -0.05171   -0.06145
 10 Au    0.00061   -0.00031   -0.20618
 11 Pd    0.07763    0.00500   -0.00696
 12 Au   -0.05678   -0.04409   -0.02652
 13 Pd   -0.08033    0.00069   -0.02042
 14 Pd   -0.02442    0.00263   -0.13430
 15 Pd    0.03620    0.00531    0.07004
 16 Pd    0.10450    0.00264    0.05216
 17 Au    0.14901    0.13804    0.15137
 18 Pd   -0.01627    0.02876   -0.06270
 19 Au    0.00103    0.00999    0.08862
 20 Pd   -0.08231    0.00029   -0.04608
 21 Pd   -0.05640    0.04596   -0.00967
 22 Pd    0.00445   -0.03804    0.03731
 23 Au    0.04763    0.00400    0.08202
 24 Pd    0.00643    0.00001   -0.08114
 25 Pd    0.00171   -0.04710    0.00917
 26 Pd    0.05894    0.06234    0.09567
 27 Pd   -0.00757    0.08552    0.00795
 28 Pd    0.00590    0.00175   -0.06447
 29 Au    0.02076   -0.04359    0.09405
 30 Pd   -0.00049   -0.00004    0.02276
 31 Pd   -0.05652   -0.04761   -0.01631
 32 Pd    0.00387    0.03628    0.03652
 33 Pd    0.10562   -0.00053   -0.05867
 34 Pd   -0.02808    0.00189    0.08448
 35 Pd    0.00366    0.05321   -0.13943
 36 Pd   -0.13213   -0.08374    0.10401
 37 Pd   -0.08779   -0.08596    0.12479
 38 Au   -0.01640    0.02931    0.07584
 39 Pd    0.02462    0.02913   -0.07161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006559    0.000150    9.981404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.024282    1.996156   10.004634    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001136    2.004600   12.008763    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.023592   -0.000415   11.997712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998340   -0.000447   14.055800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010787    1.989715   13.999011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982959    1.986492   16.015260    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994237    0.010040   16.013531    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988682    0.000108   17.999469    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984977    1.976761   18.009095    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986811    4.010878    9.908230    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.024105    6.025912   10.005475    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001174    6.017047   12.008500    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.029764    4.011117   12.005003    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972503    4.011099   14.013115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011411    6.030278   14.017143    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966980    6.031407   16.016642    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.985429    4.001397   16.000989    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973018    4.014556   18.013833    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.981073    6.051429   18.085576    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.976241    0.000041   10.007954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.955430    2.016194    9.989754    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987009    2.013119   12.002082    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.948937    0.000250   11.999383    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984308   -0.000420   14.010752    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967841    2.018066   14.044587    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.003077    1.979714   16.002968    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982713   -0.008189   16.011126    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997545   -0.000552   18.000611    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.998270    1.988459   18.065879    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000474    4.010886   10.030875    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.955463    6.005178    9.988369    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986990    6.008285   12.001896    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.947666    4.011017   12.003725    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011534    4.011065   13.999120    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968936    6.005944   14.026175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.016334    6.040313   16.003713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.990109    4.018092   16.007493    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017422    4.014795   18.089580    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995070    6.026273   17.992840    ( 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 10:05:43  -115.680441  -2.67
iter:   2 10:06:42  -120.019036  -2.36  -2.40
iter:   3 10:07:41  -115.494847  -2.78  -1.90
iter:   4 10:08:40  -115.294169  -3.50  -2.59
iter:   5 10:09:39  -115.286258c -4.20  -3.09
iter:   6 10:10:39  -115.281206c -4.50  -3.22
iter:   7 10:11:38  -115.281820c -4.80  -3.39
iter:   8 10:12:37  -115.279950c -5.33  -3.43
iter:   9 10:13:36  -115.279702c -5.63  -3.61
iter:  10 10:14:34  -115.281192c -5.70  -3.74
iter:  11 10:15:34  -115.279899c -5.79  -3.63
iter:  12 10:16:30  -115.279932c -6.24  -3.96
iter:  13 10:17:31  -115.279898c -6.27  -4.06c
iter:  14 10:18:28  -115.279770c -6.56  -4.24c
iter:  15 10:19:28  -115.279819c -6.71  -4.34c
iter:  16 10:20:28  -115.279713c -7.09  -4.35c
iter:  17 10:21:25  -115.279718c -7.23  -4.52c
iter:  18 10:22:26  -115.279678c -7.53c -4.56c

Converged after 18 iterations.

Dipole moment: (-5.839115, -0.030610, -0.030711) |e|*Ang

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

Kinetic:       -196.374972
Potential:      +25.531197
External:        +0.000000
XC:             +59.625272
Entropy (-ST):   -2.251124
Local:           -2.935613
--------------------------
Free energy:   -116.405240
Extrapolated:  -115.279678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51509    1.44439
  0   299     -0.46939    1.24419
  0   300     -0.44922    1.14730
  0   301     -0.43302    1.06728

  1   298     -0.45748    1.18742
  1   299     -0.43811    1.09254
  1   300     -0.40755    0.94009
  1   301     -0.38254    0.81704


Fermi level: -0.41955

No gap

Forces in eV/Ang:
  0 Pd    0.01709    0.00031    0.02243
  1 Pd    0.02376    0.01541   -0.00638
  2 Au   -0.02753    0.01297   -0.07991
  3 Pd   -0.05654   -0.01843    0.00729
  4 Pd   -0.00105   -0.00652   -0.03866
  5 Pd   -0.01452    0.02442    0.03493
  6 Pd    0.01859    0.05348   -0.01632
  7 Pd    0.01840   -0.01801   -0.00800
  8 Pd   -0.00812   -0.00268   -0.01289
  9 Pd    0.00070   -0.01503   -0.04590
 10 Au    0.02029   -0.00033   -0.12788
 11 Pd    0.02422   -0.01436   -0.00029
 12 Au    0.00810   -0.01143   -0.07734
 13 Pd   -0.06987    0.01220   -0.03003
 14 Pd    0.02178   -0.00442    0.02855
 15 Pd   -0.02159   -0.00760    0.01086
 16 Pd    0.03726   -0.03579   -0.02235
 17 Au    0.01742    0.00405    0.05661
 18 Pd    0.00166    0.00813   -0.04425
 19 Au   -0.00075    0.00222    0.09361
 20 Pd   -0.00535   -0.00026   -0.03193
 21 Pd   -0.03456    0.00782    0.00459
 22 Pd    0.03947    0.00529    0.02028
 23 Au    0.05109    0.01722   -0.04083
 24 Pd    0.01266   -0.00450    0.02386
 25 Pd   -0.00308   -0.00084   -0.01570
 26 Pd    0.00552    0.04189    0.05769
 27 Pd   -0.03815    0.00261   -0.01975
 28 Pd    0.01572   -0.00128   -0.02614
 29 Au   -0.00240   -0.01610    0.09297
 30 Pd   -0.00833   -0.00034    0.01467
 31 Pd   -0.03328   -0.00794   -0.00299
 32 Pd    0.01031   -0.00425    0.02228
 33 Pd    0.04830   -0.01250   -0.03770
 34 Pd    0.00360   -0.00219    0.03089
 35 Pd   -0.00871   -0.00143    0.00907
 36 Pd   -0.01941   -0.02960    0.05057
 37 Pd   -0.03658   -0.01867    0.04208
 38 Au   -0.00336    0.00665    0.08028
 39 Pd    0.00585    0.02683   -0.04936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011945    0.000233    9.982548    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032983    1.997419   10.003765    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.996218    2.007852   11.996766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.019265   -0.003126   11.998432    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997344   -0.001421   14.053133    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.011433    1.990858   13.999799    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982269    1.991149   16.014193    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997288    0.005786   16.013832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987241   -0.000116   17.993616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984414    1.970396   17.999345    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989611    4.010818    9.875069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032825    6.024847   10.005660    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001476    6.013955   11.996802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020087    4.012902   11.999974    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973436    4.010577   14.012754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011083    6.030560   14.021637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974098    6.027667   16.015274    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992351    4.005925   16.012983    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971403    4.017020   18.004678    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.979932    6.055071   18.107416    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.970699    0.000018   10.002483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.946230    2.019807    9.989206    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991772    2.013215   12.005978    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.954999    0.002867   11.995863    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985080   -0.001098   14.011352    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.966193    2.017396   14.045524    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006233    1.985658   16.013366    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977000   -0.005565   16.008136    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999860   -0.000721   17.992857    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.999960    1.983215   18.086140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999383    4.010834   10.036376    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.946444    6.001456    9.986393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987565    6.008243   12.006034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.955220    4.009225   11.996175    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012137    4.010832   14.005442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.966644    6.006689   14.023964    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010475    6.035238   16.013445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982485    4.013076   16.017050    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017934    4.017086   18.109417    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997800    6.031951   17.980865    ( 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 10:23:52  -115.578476  -2.73
iter:   2 10:24:50  -118.201385  -2.54  -2.48
iter:   3 10:25:49  -115.464610  -2.92  -2.01
iter:   4 10:26:49  -115.306835  -3.70  -2.64
iter:   5 10:27:44  -115.300109c -4.36  -3.17
iter:   6 10:28:41  -115.296847c -4.71  -3.30
iter:   7 10:29:43  -115.296831c -5.07  -3.48
iter:   8 10:30:41  -115.296172c -5.46  -3.53
iter:   9 10:31:40  -115.296374c -5.67  -3.67
iter:  10 10:32:40  -115.296588c -5.79  -3.60
iter:  11 10:33:38  -115.296140c -5.73  -3.73
iter:  12 10:34:35  -115.296138c -6.34  -4.04c
iter:  13 10:35:27  -115.296033c -6.61  -4.13c
iter:  14 10:36:21  -115.295994c -6.35  -4.23c
iter:  15 10:37:12  -115.295991c -6.90  -4.41c
iter:  16 10:38:07  -115.295875c -7.18  -4.50c
iter:  17 10:38:58  -115.295909c -7.33  -4.34c
iter:  18 10:39:41  -115.295910c -7.56c -4.75c

Converged after 18 iterations.

Dipole moment: (-5.995574, 0.144412, -0.032928) |e|*Ang

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

Kinetic:       -198.101905
Potential:      +26.933854
External:        +0.000000
XC:             +59.935436
Entropy (-ST):   -2.249922
Local:           -2.938334
--------------------------
Free energy:   -116.420871
Extrapolated:  -115.295910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51703    1.44011
  0   299     -0.47142    1.23955
  0   300     -0.45286    1.15037
  0   301     -0.43527    1.06348

  1   298     -0.45940    1.18214
  1   299     -0.44200    1.09691
  1   300     -0.41218    0.94818
  1   301     -0.38529    0.81578


Fermi level: -0.42256

No gap

Forces in eV/Ang:
  0 Pd    0.00649    0.00002   -0.00584
  1 Pd    0.00298    0.01487    0.00118
  2 Au    0.02594    0.02831   -0.03603
  3 Pd   -0.02235    0.01405    0.02007
  4 Pd    0.00330    0.00405   -0.02287
  5 Pd   -0.02471    0.03055    0.02426
  6 Pd    0.00028    0.02090   -0.01895
  7 Pd   -0.00431   -0.00353   -0.01894
  8 Pd   -0.00549   -0.00260   -0.01141
  9 Pd   -0.00305   -0.00165   -0.00297
 10 Au    0.01303    0.00064   -0.05674
 11 Pd    0.00549   -0.01623   -0.01363
 12 Au   -0.00742   -0.02869   -0.03710
 13 Pd   -0.02189   -0.01085    0.00264
 14 Pd    0.00944   -0.00047    0.03829
 15 Pd   -0.02428   -0.02754   -0.02565
 16 Pd   -0.00174   -0.01019   -0.03367
 17 Au   -0.00645   -0.01726    0.00579
 18 Pd   -0.00323   -0.00301   -0.00251
 19 Au   -0.00482    0.00077    0.05801
 20 Pd    0.02334   -0.00056    0.00456
 21 Pd   -0.01431   -0.00484   -0.02166
 22 Pd   -0.00991    0.00564    0.02771
 23 Au    0.00043   -0.01856   -0.04629
 24 Pd    0.00360    0.00364    0.02207
 25 Pd    0.01439    0.01927   -0.01691
 26 Pd    0.00042    0.02327    0.02236
 27 Pd    0.01135    0.00358   -0.02288
 28 Pd    0.00767   -0.00301    0.01785
 29 Au    0.00346    0.00464    0.04311
 30 Pd   -0.01509    0.00061    0.00728
 31 Pd   -0.01159    0.00802   -0.00486
 32 Pd    0.01126   -0.00442    0.02663
 33 Pd    0.02439    0.01267    0.00470
 34 Pd   -0.00316    0.00027   -0.01738
 35 Pd    0.01403   -0.02851    0.02877
 36 Pd    0.00491   -0.01715    0.01482
 37 Pd   -0.00582   -0.00193    0.00702
 38 Au    0.00581   -0.00240    0.06871
 39 Pd    0.00491    0.00945   -0.01346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016096    0.000284    9.981090    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.038884    1.999694   10.003590    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.997708    2.014156   11.987094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016267   -0.001838   12.001715    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996720   -0.001114   14.049583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009227    1.994725   14.001245    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979987    1.994260   16.011835    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997828    0.002558   16.012057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985758   -0.000479   17.987948    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983549    1.966096   17.994088    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992435    4.010891    9.848556    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.039091    6.022447   10.003635    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999523    6.007606   11.987017    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.013055    4.011803   11.998358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974109    4.010413   14.015484    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008654    6.026980   14.020889    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977751    6.025499   16.010902    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.996663    4.007552   16.020553    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969557    4.018091   17.999795    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.978470    6.057642   18.127061    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.969963   -0.000067   10.000698    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.939054    2.021570    9.985164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991424    2.013473   12.012180    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.956948    0.000916   11.989388    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985549   -0.000759   14.013042    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967466    2.019460   14.044492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008751    1.991674   16.021766    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976824   -0.002493   16.003730    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001832   -0.001211   17.991069    ( 0.0000,  0.0000,  0.0000)
  29 Au     1.001980    1.980780   18.102517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996764    4.010911   10.040677    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.939739    6.000095    9.984298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989176    6.008136   12.012121    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.962606    4.010616   11.993179    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011578    4.010852   14.006285    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967747    6.003442   14.024962    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.006927    6.029874   16.020699    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977464    4.009486   16.023654    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.019182    4.018220   18.129924    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.000347    6.036124   17.972569    ( 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 10:40:57  -115.366181  -2.98
iter:   2 10:41:55  -115.353191  -3.44  -2.77
iter:   3 10:42:50  -115.335236c -4.10  -2.91
iter:   4 10:43:48  -115.308781c -4.50  -2.94
iter:   5 10:44:44  -115.303615c -5.09  -3.19
iter:   6 10:45:41  -115.302460c -5.01  -3.48
iter:   7 10:46:36  -115.302201c -5.44  -3.65
iter:   8 10:47:34  -115.302206c -5.79  -3.73
iter:   9 10:48:30  -115.302246c -5.81  -3.87
iter:  10 10:49:28  -115.302797c -6.23  -4.10c
iter:  11 10:50:24  -115.302297c -6.34  -3.87
iter:  12 10:51:20  -115.302262c -6.74  -4.21c
iter:  13 10:52:16  -115.302186c -6.76  -4.36c
iter:  14 10:53:13  -115.302164c -6.92  -4.51c
iter:  15 10:54:08  -115.302127c -7.34  -4.58c
iter:  16 10:55:05  -115.302152c -7.58c -4.70c

Converged after 16 iterations.

Dipole moment: (-6.022411, 0.190851, -0.034350) |e|*Ang

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

Kinetic:       -199.882587
Potential:      +28.392741
External:        +0.000000
XC:             +60.255885
Entropy (-ST):   -2.248146
Local:           -2.944119
--------------------------
Free energy:   -116.426225
Extrapolated:  -115.302152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51967    1.43689
  0   299     -0.47405    1.23576
  0   300     -0.45694    1.15354
  0   301     -0.43883    1.06412

  1   298     -0.46262    1.18112
  1   299     -0.44607    1.10005
  1   300     -0.41596    0.94987
  1   301     -0.38752    0.80997


Fermi level: -0.42599

No gap

Forces in eV/Ang:
  0 Pd    0.00357    0.00003   -0.01333
  1 Pd   -0.00553    0.00550   -0.00704
  2 Au   -0.00034    0.00080   -0.01428
  3 Pd   -0.00644   -0.00240    0.00104
  4 Pd    0.00199    0.00425   -0.02901
  5 Pd   -0.01553    0.01589    0.03406
  6 Pd    0.00561    0.00269   -0.00180
  7 Pd   -0.00209    0.00396   -0.01271
  8 Pd    0.00172   -0.00383   -0.00458
  9 Pd   -0.00634    0.00889    0.02216
 10 Au    0.00075    0.00018   -0.01105
 11 Pd   -0.00785   -0.00578   -0.00298
 12 Au    0.00781   -0.00284   -0.01418
 13 Pd    0.01875    0.00383    0.00390
 14 Pd    0.00379   -0.00171    0.03305
 15 Pd   -0.01360   -0.01665   -0.02963
 16 Pd   -0.00991    0.00117   -0.00938
 17 Au   -0.01305   -0.01397   -0.00115
 18 Pd    0.00433   -0.00385    0.02202
 19 Au   -0.00655   -0.00438    0.00728
 20 Pd    0.01501    0.00024    0.02306
 21 Pd    0.00506   -0.00211   -0.01195
 22 Pd   -0.00096    0.00499    0.00169
 23 Au    0.00118    0.00459   -0.01096
 24 Pd    0.00397    0.00236    0.02742
 25 Pd    0.00866    0.01333   -0.02922
 26 Pd   -0.00407   -0.00682   -0.01091
 27 Pd    0.00644   -0.00229   -0.00774
 28 Pd    0.00273   -0.00341    0.02474
 29 Au    0.00123    0.00901    0.00260
 30 Pd   -0.00499    0.00047    0.00648
 31 Pd    0.00345    0.00134   -0.01742
 32 Pd   -0.00732   -0.00693    0.00180
 33 Pd   -0.01580   -0.00367    0.00311
 34 Pd    0.00057   -0.00143   -0.02076
 35 Pd    0.00877   -0.01410    0.03162
 36 Pd    0.01439    0.00717   -0.01385
 37 Pd    0.00582    0.01074   -0.01006
 38 Au    0.00327   -0.00251    0.04108
 39 Pd    0.00146   -0.00312    0.01352

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.519    19.519   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.987    84.987   1.5% ||
Hamiltonian:                                11.781     0.066   0.0% |
 Atomic:                                     2.993     2.312   0.0% |
  XC Correction:                             0.681     0.681   0.0% |
 Calculate atomic Hamiltonians:              5.877     5.877   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 2.796     2.796   0.0% |
LCAO initialization:                        58.157     0.373   0.0% |
 LCAO eigensolver:                           5.450     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.254     0.254   0.0% |
  Potential matrix:                          5.109     5.109   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              51.128    51.128   0.9% |
 Set positions (LCAO WFS):                   1.207     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.678     0.678   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.604     0.604   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5645.915   486.022   8.3% |--|
 Davidson:                                4487.327   960.531  16.4% |------|
  Apply H:                                 458.491   448.221   7.7% |--|
   HMM T:                                   10.271    10.271   0.2% |
  Subspace diag:                           769.786     0.035   0.0% |
   calc_h_matrix:                          564.095   113.053   1.9% ||
    Apply H:                               451.042   440.867   7.5% |--|
     HMM T:                                 10.175    10.175   0.2% |
   diagonalize:                             19.871    19.871   0.3% |
   rotate_psi:                             185.785   185.785   3.2% ||
  calc. matrices:                         1596.197   705.157  12.1% |----|
   Apply H:                                891.040   871.477  14.9% |-----|
    HMM T:                                  19.563    19.563   0.3% |
  diagonalize:                             370.854   370.854   6.3% |--|
  rotate_psi:                              331.467   331.467   5.7% |-|
 Density:                                  409.757     0.007   0.0% |
  Atomic density matrices:                   1.553     1.553   0.0% |
  Mix:                                     163.698   163.698   2.8% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          244.410   244.403   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              246.206     1.373   0.0% |
  Atomic:                                   42.634    27.115   0.5% |
   XC Correction:                           15.520    15.520   0.3% |
  Calculate atomic Hamiltonians:           139.496   139.496   2.4% ||
  Communicate:                               0.076     0.076   0.0% |
  Poisson:                                   0.876     0.876   0.0% |
  XC 3D grid:                               61.751    61.751   1.1% |
 Orthonormalize:                            16.603     0.003   0.0% |
  calc_s_matrix:                             2.379     2.379   0.0% |
  inverse-cholesky:                          0.316     0.316   0.0% |
  projections:                              10.005    10.005   0.2% |
  rotate_psi_s:                              3.900     3.900   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.364    28.364   0.5% |
-------------------------------------------------------------------
Total:                                              5849.358 100.0%

Memory usage: 1013.04 MiB
Date: Mon Mar 27 10:55:24 2023
