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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 11:15:26 2023
Arch:   x86_64
Pid:    69258
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.54 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:22:06  -150.854688
iter:   2 11:23:36  -145.850790  -1.32  -1.21
iter:   3 11:24:54  -160.776866  -1.44  -1.25
iter:   4 11:25:56  -137.162568  -1.56  -1.19
iter:   5 11:26:57  -126.952510  -0.58  -1.31
iter:   6 11:27:54  -121.913706  -1.70  -1.70
iter:   7 11:28:37  -120.058736  -2.29  -1.81
iter:   8 11:29:34  -120.114936  -1.94  -1.83
iter:   9 11:30:30  -118.848328  -2.48  -1.87
iter:  10 11:31:24  -117.492783  -2.36  -1.92
iter:  11 11:32:11  -117.454656  -2.47  -2.05
iter:  12 11:33:08  -117.193480c -3.00  -2.15
iter:  13 11:34:05  -117.257519c -3.23  -2.29
iter:  14 11:34:50  -117.203249c -3.03  -2.37
iter:  15 11:35:47  -117.042361c -3.61  -2.42
iter:  16 11:36:42  -116.976712c -3.71  -2.59
iter:  17 11:37:26  -116.964571c -4.05  -2.85
iter:  18 11:38:20  -116.953911c -3.92  -2.95
iter:  19 11:39:18  -116.950818c -4.29  -3.09
iter:  20 11:40:15  -116.952533c -5.00  -3.14
iter:  21 11:41:02  -116.950816c -5.21  -3.14
iter:  22 11:41:59  -116.949743c -5.06  -3.13
iter:  23 11:42:57  -116.948536c -5.25  -3.25
iter:  24 11:43:41  -116.948803c -5.70  -3.33
iter:  25 11:44:37  -116.949442c -5.39  -3.36
iter:  26 11:45:34  -116.949591c -5.68  -3.48
iter:  27 11:46:29  -116.956248c -5.50  -3.56
iter:  28 11:47:15  -116.949298c -5.40  -3.31
iter:  29 11:48:12  -116.949139c -5.98  -3.76
iter:  30 11:49:10  -116.948933c -6.29  -3.86
iter:  31 11:49:53  -116.948661c -6.05  -3.94
iter:  32 11:50:51  -116.948497c -6.50  -4.19c
iter:  33 11:51:47  -116.948786c -6.71  -4.30c
iter:  34 11:52:40  -116.948380c -7.07  -4.18c
iter:  35 11:53:28  -116.948474c -7.36  -4.40c
iter:  36 11:54:26  -116.948540c -7.91c -4.61c

Converged after 36 iterations.

Dipole moment: (-2.532537, -0.098420, 0.217058) |e|*Ang

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

Kinetic:       -179.793259
Potential:       +9.215927
External:        +0.000000
XC:             +57.848943
Entropy (-ST):   -2.217464
Local:           -3.111420
--------------------------
Free energy:   -118.057272
Extrapolated:  -116.948540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26436    1.40281
  0   307     -0.24206    1.30542
  0   308     -0.18904    1.05036
  0   309     -0.14770    0.84495

  1   306     -0.25350    1.35636
  1   307     -0.21970    1.20094
  1   308     -0.17519    0.98117
  1   309     -0.13041    0.76191


Fermi level: -0.17896

No gap

Forces in eV/Ang:
  0 Pd    0.00309   -0.12768    0.10313
  1 Pd    0.09267   -0.07745   -0.09620
  2 Au   -0.16401   -0.22633   -0.10527
  3 Pd   -0.11427   -0.13379   -0.32705
  4 Pd   -0.13220    0.00244    0.14793
  5 Au   -0.17068    0.02737    0.16993
  6 Pd   -0.13584   -0.03869    0.22769
  7 Pd   -0.12320   -0.13664    0.44562
  8 Pd    0.02250    0.00456   -0.23169
  9 Pd   -0.13215    0.01221    0.22739
 10 Au    0.00388    0.17822   -0.49401
 11 Pd   -0.02880    0.08022    0.00739
 12 Pd   -0.00495    0.16810   -0.18845
 13 Pd    0.05179    0.13227   -0.24713
 14 Pd   -0.11516   -0.00739    0.14684
 15 Au   -0.17306   -0.02487    0.17320
 16 Pd   -0.02388    0.04620    0.30129
 17 Pd   -0.11274    0.13334    0.28428
 18 Pd    0.02070   -0.00951    0.07232
 19 Pd    0.00708   -0.01657    0.13147
 20 Pd   -0.00198    0.00875   -1.16178
 21 Pd   -0.00061    0.00476   -0.02501
 22 Pd   -0.09006   -0.06962   -0.05423
 23 Au    0.16468   -0.01062   -0.33194
 24 Pd    0.11300   -0.00755   -0.21068
 25 Pd    0.13048    0.00636    0.11965
 26 Pd    0.13909    0.01161    0.14984
 27 Au    0.18265   -0.03014    0.30007
 28 Pd    0.11639   -0.00972    0.18946
 29 Pd   -0.01800   -0.12706   -0.10744
 30 Pd    0.11993    0.02614   -0.10807
 31 Pd   -0.00493   -0.00607   -0.02602
 32 Pd    0.02912    0.07825    0.02449
 33 Au    0.00120    0.01103   -0.45839
 34 Pd   -0.04615   -0.00018   -0.08325
 35 Pd    0.10850   -0.01230    0.13749
 36 Au    0.17699   -0.00442    0.18080
 37 Pd    0.02611    0.04646    0.36222
 38 Pd    0.11664    0.00255    0.31450
 39 Pd   -0.01944    0.12504    0.20958
 40 Pd   -0.00320   -0.02962   -0.19598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988518   -0.012768   10.010313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002923    1.997702    9.990380    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.971808    1.982815   11.994921    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982229   -0.013379   11.972742    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974989    0.000244   14.025688    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976589    2.008184   14.027887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974625    2.001578   16.039111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981336   -0.013664   16.060904    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990459    0.000456   17.998621    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980441    2.006668   18.044528    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988597    4.028717    9.950599    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990777    6.024365   10.000739    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987714    6.033152   11.986602    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998836    4.024122   11.980735    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976693    4.010155   14.025578    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976351    6.013855   14.028215    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985821    6.020962   16.046471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982382    4.024229   16.044770    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990279    4.009944   18.029022    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994364    6.014685   18.034936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993458    4.011770   19.911059    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999043    0.000476    9.997499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973755    1.998486    9.994577    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.015572    2.004386   11.972253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994061   -0.000755   11.984379    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012152    0.000636   14.022860    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996671    2.006608   14.025879    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.017369    2.002434   16.046349    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994401   -0.000972   16.035288    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997304   -0.012706   18.011046    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994754    2.008062   18.010983    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998611    4.010288    9.997398    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985673    6.024167   10.002449    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999224    6.017445   11.959609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978146    4.010877   11.997123    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009954    4.009665   14.024644    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000461    6.015901   14.028975    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001715    6.020988   16.052564    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994425    4.011150   16.047793    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997160    4.023398   18.042748    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982442    6.013381   18.002192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:55:57  -137.633654  -1.32
iter:   2 11:56:59  -247.375995  -0.51  -1.57
iter:   3 11:58:01  -127.616423  -1.24  -1.13
iter:   4 11:58:59  -119.165336  -1.82  -1.85
iter:   5 11:59:50  -117.977358  -2.56  -2.16
iter:   6 12:00:54  -117.854706  -3.34  -2.32
iter:   7 12:01:56  -117.493225  -2.62  -2.34
iter:   8 12:02:56  -117.282220  -3.73  -2.42
iter:   9 12:03:45  -117.235214c -3.74  -2.68
iter:  10 12:04:46  -117.218372c -3.79  -2.78
iter:  11 12:05:47  -117.201222c -4.18  -2.94
iter:  12 12:06:48  -117.209248c -4.72  -3.10
iter:  13 12:07:48  -117.198424c -4.91  -3.08
iter:  14 12:08:39  -117.200936c -4.68  -3.19
iter:  15 12:09:40  -117.199685c -4.86  -3.34
iter:  16 12:10:41  -117.199353c -5.13  -3.30
iter:  17 12:11:42  -117.198108c -5.19  -3.53
iter:  18 12:12:32  -117.198032c -5.56  -3.80
iter:  19 12:13:32  -117.197871c -6.03  -4.01c
iter:  20 12:14:33  -117.198595c -6.26  -4.13c
iter:  21 12:15:35  -117.197838c -6.51  -3.99
iter:  22 12:16:36  -117.198106c -6.76  -4.29c
iter:  23 12:17:27  -117.197992c -6.86  -4.37c
iter:  24 12:18:27  -117.198026c -7.09  -4.42c
iter:  25 12:19:29  -117.198097c -7.19  -4.53c
iter:  26 12:20:32  -117.198064c -7.28  -4.67c
iter:  27 12:21:53  -117.198244c -7.47c -4.63c

Converged after 27 iterations.

Dipole moment: (-1.287440, 2.301714, 0.212397) |e|*Ang

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

Kinetic:       -183.248996
Potential:      +12.090819
External:        +0.000000
XC:             +58.180421
Entropy (-ST):   -2.230547
Local:           -3.105214
--------------------------
Free energy:   -118.313518
Extrapolated:  -117.198244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25931    1.36427
  0   307     -0.24157    1.28497
  0   308     -0.19504    1.06035
  0   309     -0.15865    0.87905

  1   306     -0.24157    1.28495
  1   307     -0.22478    1.20613
  1   308     -0.18030    0.98675
  1   309     -0.13869    0.78223


Fermi level: -0.18295

No gap

Forces in eV/Ang:
  0 Pd   -0.00849   -0.05920   -0.10692
  1 Pd   -0.01419   -0.01555   -0.07951
  2 Au    0.04227    0.12124   -0.09240
  3 Pd    0.03156    0.01778    0.03330
  4 Pd    0.00822    0.00866    0.09739
  5 Au    0.05402   -0.01561    0.03101
  6 Pd    0.01818    0.01132    0.10326
  7 Pd    0.00748    0.01312    0.15750
  8 Pd   -0.00992    0.00109    0.02793
  9 Pd   -0.04673   -0.13072    0.04745
 10 Au   -0.01166    0.01522   -0.25525
 11 Pd   -0.04302    0.03751   -0.15704
 12 Pd   -0.02140   -0.04877   -0.02225
 13 Pd   -0.07662   -0.04173   -0.05083
 14 Pd   -0.02021   -0.02996    0.00627
 15 Au    0.05172    0.01872    0.01575
 16 Pd    0.00352   -0.01338    0.15755
 17 Pd    0.00638   -0.01430    0.15243
 18 Pd   -0.12592   -0.00165    0.04826
 19 Pd   -0.01368    0.12694    0.10259
 20 Pd   -0.01396    0.01660   -0.57732
 21 Pd    0.00855    0.01254   -0.15778
 22 Pd    0.02396   -0.00373   -0.16407
 23 Au   -0.06363   -0.03803    0.11478
 24 Pd   -0.04428   -0.07266    0.00316
 25 Pd   -0.01581   -0.01101    0.00134
 26 Pd   -0.00768    0.01603    0.06352
 27 Au   -0.07897    0.02973    0.10070
 28 Pd    0.01294   -0.01704    0.07543
 29 Pd    0.00401   -0.05917    0.05537
 30 Pd    0.07992    0.01097    0.09363
 31 Pd    0.00966   -0.01286   -0.15397
 32 Pd    0.04343    0.02998   -0.09596
 33 Au    0.02768    0.03626    0.10949
 34 Pd    0.08464    0.03208   -0.03783
 35 Pd    0.00422    0.01256    0.06436
 36 Au   -0.06030   -0.01841    0.00883
 37 Pd   -0.00229   -0.01081    0.06651
 38 Pd    0.02256    0.02168    0.17675
 39 Pd    0.12847    0.03907    0.07644
 40 Pd    0.01569   -0.01449    0.01449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987477   -0.024330    9.999059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003709    1.993398    9.977024    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972702    1.992419   11.979588    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983133   -0.014873   11.967738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972269    0.001467   14.042916    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978854    2.006897   14.036917    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973125    2.001969   16.059421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978777   -0.015861   16.094719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989788    0.000733   17.995653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970411    1.989624   18.057403    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987157    4.035885    9.902380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984221    6.031671    9.980053    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984723    6.031512   11.978204    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990134    4.022385   11.966840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970681    4.005955   14.030649    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978240    6.015629   14.035307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985600    6.020514   16.076130    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979978    4.026173   16.073257    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974119    4.009450   18.037530    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992748    6.031099   18.052381    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991543    4.014231   19.800714    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000162    0.002281    9.975781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974346    1.995982    9.971179    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011855    1.999019   11.977951    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991428   -0.010642   11.978721    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013812   -0.000646   14.026490    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999661    2.009076   14.038656    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.012129    2.005520   16.068407    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999481   -0.003519   16.050792    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997319   -0.024247   18.015315    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.008850    2.010275   18.020325    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999755    4.008401    9.976157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992293    6.030414    9.990386    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.002942    6.022588   11.960954    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988079    4.015142   11.989687    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013647    4.010981   14.037176    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997542    6.013323   14.035366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002164    6.020890   16.071865    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.000792    4.014109   16.080387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013695    4.032205   18.058967    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984438    6.010597   17.998467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:23:22  -134.599872  -1.54
iter:   2 12:24:23  -234.994628  -0.62  -1.61
iter:   3 12:25:14  -127.028195  -1.35  -1.17
iter:   4 12:26:16  -118.415288  -1.92  -1.88
iter:   5 12:27:20  -117.665934  -2.71  -2.30
iter:   6 12:28:23  -117.496400  -3.04  -2.45
iter:   7 12:29:27  -117.457679c -3.25  -2.53
iter:   8 12:30:30  -117.346431c -4.27  -2.52
iter:   9 12:31:19  -117.308531c -3.90  -2.71
iter:  10 12:32:21  -117.293880c -3.88  -2.91
iter:  11 12:33:25  -117.287647c -4.67  -3.12
iter:  12 12:34:27  -117.288075c -4.93  -3.28
iter:  13 12:35:29  -117.285654c -4.83  -3.38
iter:  14 12:36:18  -117.284333c -5.52  -3.33
iter:  15 12:37:20  -117.284082c -5.69  -3.58
iter:  16 12:38:26  -117.283403c -5.75  -3.59
iter:  17 12:39:30  -117.283788c -5.65  -3.58
iter:  18 12:40:32  -117.283871c -6.31  -4.04c
iter:  19 12:41:34  -117.284231c -6.43  -4.14c
iter:  20 12:42:24  -117.283703c -6.62  -4.21c
iter:  21 12:43:26  -117.284074c -6.65  -4.08c
iter:  22 12:44:29  -117.284200c -7.22  -4.39c
iter:  23 12:45:30  -117.284027c -7.36  -4.43c
iter:  24 12:46:32  -117.284030c -7.20  -4.42c
iter:  25 12:47:21  -117.284045c -7.44c -4.56c

Converged after 25 iterations.

Dipole moment: (-0.736900, 4.005770, 0.200831) |e|*Ang

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

Kinetic:       -186.904658
Potential:      +15.012133
External:        +0.000000
XC:             +58.842573
Entropy (-ST):   -2.229647
Local:           -3.119270
--------------------------
Free energy:   -118.398869
Extrapolated:  -117.284045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26488    1.35075
  0   307     -0.24737    1.27176
  0   308     -0.20125    1.04813
  0   309     -0.17387    0.91148

  1   306     -0.24236    1.24838
  1   307     -0.22885    1.18400
  1   308     -0.18970    0.99042
  1   309     -0.15089    0.79912


Fermi level: -0.19162

No gap

Forces in eV/Ang:
  0 Pd   -0.00619    0.01395   -0.06701
  1 Pd   -0.01146   -0.00224   -0.04454
  2 Au    0.00797    0.02469   -0.04138
  3 Pd   -0.01048    0.02003    0.05136
  4 Pd    0.03562    0.01208   -0.00160
  5 Au    0.00482    0.00129    0.02953
  6 Pd    0.05382    0.02646   -0.03416
  7 Pd    0.04556    0.01917   -0.06687
  8 Pd   -0.05603   -0.00075    0.15747
  9 Pd    0.00418   -0.19393   -0.06561
 10 Au   -0.00564   -0.01737   -0.13215
 11 Pd    0.02230    0.00541   -0.06649
 12 Pd    0.02714   -0.05988    0.03130
 13 Pd   -0.01650    0.00498   -0.02942
 14 Pd    0.04155    0.00845    0.03301
 15 Au   -0.00309   -0.01871    0.02505
 16 Pd    0.03513   -0.03427   -0.05798
 17 Pd    0.01563   -0.01558    0.05384
 18 Pd   -0.17136   -0.00016   -0.01635
 19 Pd   -0.00608    0.20019   -0.02173
 20 Pd   -0.02434    0.00511    0.05023
 21 Pd    0.00496    0.00536   -0.07652
 22 Pd    0.00321    0.00456   -0.04637
 23 Au    0.01648    0.04066    0.02285
 24 Pd    0.01377    0.05222    0.02345
 25 Pd   -0.02151    0.01674    0.06854
 26 Pd   -0.02725    0.00127    0.01289
 27 Au   -0.02689    0.00703    0.02990
 28 Pd   -0.06586    0.02172   -0.00819
 29 Pd    0.05694    0.00247    0.10785
 30 Pd   -0.00643   -0.04111    0.12589
 31 Pd    0.01127    0.00154   -0.02154
 32 Pd   -0.01744   -0.00680   -0.07840
 33 Au   -0.04444   -0.06397    0.00578
 34 Pd    0.00176   -0.01860   -0.06809
 35 Pd   -0.02058   -0.00668    0.02401
 36 Au   -0.00225   -0.02133    0.04338
 37 Pd   -0.02352   -0.01491   -0.05421
 38 Pd   -0.02976   -0.01204   -0.02821
 39 Pd    0.20155   -0.00958   -0.05871
 40 Pd    0.00328    0.04303    0.13846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986627   -0.025983    9.990422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003339    1.991725    9.968863    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972429    1.995112   11.971332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981234   -0.014025   11.969820    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974613    0.003042   14.047147    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978438    2.007018   14.043211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977666    2.004638   16.061292    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982314   -0.015262   16.097271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983690    0.000739   18.010537    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.967934    1.965235   18.054427    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986300    4.036746    9.874888    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985213    6.034275    9.968942    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987106    6.025977   11.978560    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987110    4.023669   11.959029    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973197    4.006038   14.036400    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976866    6.013706   14.040774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989226    6.017037   16.077723    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980341    4.025894   16.086776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952442    4.009263   18.037905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991835    6.056023   18.054310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988496    4.015322   19.776284    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000911    0.003245    9.963115    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974086    1.995456    9.961277    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.014292    2.002396   11.978863    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993355   -0.006815   11.978549    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012807    0.001005   14.035658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998343    2.009770   14.043662    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009661    2.006628   16.078222    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994130   -0.001688   16.054311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003431   -0.027152   18.027097    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011741    2.006383   18.035033    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001167    4.008169    9.969612    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991848    6.031462    9.979715    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.998765    6.016612   11.958164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989759    4.013895   11.980151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012947    4.010395   14.043258    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998169    6.010463   14.042776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999874    6.019606   16.072424    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999649    4.013360   16.085905    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038769    4.033802   18.057232    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985146    6.014566   18.011407    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:48:59  -119.778216  -2.30
iter:   2 12:49:48  -148.300228  -1.54  -2.03
iter:   3 12:50:49  -119.817063  -2.14  -1.51
iter:   4 12:51:47  -117.381695  -2.57  -2.10
iter:   5 12:52:49  -117.342017  -3.52  -2.78
iter:   6 12:53:50  -117.339166c -4.06  -2.93
iter:   7 12:54:41  -117.322572c -4.47  -2.98
iter:   8 12:55:38  -117.325908c -4.65  -3.16
iter:   9 12:56:36  -117.318292c -4.85  -3.20
iter:  10 12:57:36  -117.316964c -5.09  -3.44
iter:  11 12:58:26  -117.315828c -5.63  -3.55
iter:  12 12:59:27  -117.317132c -5.82  -3.59
iter:  13 13:00:28  -117.315219c -5.42  -3.63
iter:  14 13:01:32  -117.316218c -5.95  -3.73
iter:  15 13:02:32  -117.315436c -6.44  -4.00
iter:  16 13:03:20  -117.315527c -6.30  -3.88
iter:  17 13:04:23  -117.316123c -6.17  -4.08c
iter:  18 13:05:21  -117.315691c -6.96  -4.13c
iter:  19 13:06:23  -117.315754c -7.03  -4.31c
iter:  20 13:07:09  -117.315721c -7.07  -4.36c
iter:  21 13:08:08  -117.315520c -7.00  -4.48c
iter:  22 13:09:10  -117.315607c -7.64c -4.70c

Converged after 22 iterations.

Dipole moment: (-0.513133, 3.685077, 0.194317) |e|*Ang

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

Kinetic:       -191.118516
Potential:      +18.541869
External:        +0.000000
XC:             +59.499252
Entropy (-ST):   -2.224903
Local:           -3.125761
--------------------------
Free energy:   -118.428058
Extrapolated:  -117.315607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27142    1.35041
  0   307     -0.25273    1.26590
  0   308     -0.20724    1.04499
  0   309     -0.17865    0.90236

  1   306     -0.24890    1.24800
  1   307     -0.23519    1.18269
  1   308     -0.19620    0.98978
  1   309     -0.15942    0.80830


Fermi level: -0.19824

No gap

Forces in eV/Ang:
  0 Pd   -0.00228    0.00741   -0.02836
  1 Pd   -0.00260   -0.00195   -0.01351
  2 Au    0.01615    0.03193   -0.01242
  3 Pd    0.01332    0.01451    0.02308
  4 Pd    0.00388    0.00505   -0.01694
  5 Au    0.01012    0.02344   -0.02588
  6 Pd   -0.00286   -0.01330   -0.00030
  7 Pd    0.00633    0.00249   -0.06964
  8 Pd   -0.06410   -0.00979    0.08255
  9 Pd    0.00318   -0.05767   -0.00603
 10 Au    0.00195   -0.01170   -0.06052
 11 Pd    0.01024    0.00662   -0.03366
 12 Pd   -0.00381   -0.03662   -0.00672
 13 Pd   -0.02673   -0.01899   -0.02429
 14 Pd    0.01718   -0.01477   -0.00186
 15 Au    0.01649   -0.01715   -0.00874
 16 Pd   -0.00602    0.01847   -0.01009
 17 Pd    0.02044   -0.00723    0.08968
 18 Pd   -0.04968    0.00234    0.00695
 19 Pd   -0.00281    0.06459   -0.00122
 20 Pd   -0.00597   -0.00299    0.00798
 21 Pd    0.00207    0.00177   -0.00204
 22 Pd    0.00153    0.00047   -0.02736
 23 Au   -0.01435    0.00470    0.00077
 24 Pd   -0.01174   -0.00723    0.01916
 25 Pd   -0.01021   -0.00529   -0.00079
 26 Pd   -0.00242    0.00903   -0.00662
 27 Au    0.00752    0.00018    0.02294
 28 Pd   -0.00595    0.00926    0.01732
 29 Pd    0.06298    0.00752    0.08317
 30 Pd   -0.00934   -0.05484    0.08080
 31 Pd    0.00237   -0.00545   -0.02001
 32 Pd   -0.01432    0.00263   -0.02513
 33 Au    0.00323    0.00920    0.01751
 34 Pd    0.02080    0.00661   -0.03356
 35 Pd   -0.01854   -0.00854   -0.00084
 36 Au   -0.00918    0.00065   -0.02730
 37 Pd   -0.00068   -0.00306   -0.01153
 38 Pd   -0.01749   -0.01226   -0.05657
 39 Pd    0.05678   -0.00123   -0.00543
 40 Pd    0.01207    0.05893    0.08626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985891   -0.027124    9.982499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003431    1.989981    9.962097    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974006    2.000628   11.964487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982093   -0.012333   11.971837    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975011    0.004531   14.048245    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979060    2.010925   14.043031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977821    2.003206   16.065018    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983597   -0.015684   16.092473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971240   -0.000795   18.027447    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.965920    1.945988   18.054900    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986220    4.036859    9.848330    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986493    6.037372    9.957906    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987041    6.019008   11.975717    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981309    4.021716   11.949650    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975645    4.003274   14.039451    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978140    6.010243   14.042942    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989351    6.019065   16.081003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982880    4.025617   16.110214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.935569    4.009478   18.040327    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990969    6.076498   18.057067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986288    4.015479   19.752550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001599    0.004051    9.956376    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973732    1.994705    9.951075    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.013532    2.003826   11.977716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.992610   -0.007522   11.979811    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011750    0.000657   14.039789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998606    2.011757   14.046344    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.010717    2.007116   16.089096    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992442    0.000182   16.060831    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015678   -0.028707   18.044403    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.013164    1.996472   18.053400    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002112    4.007008    9.962134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990105    6.033266    9.971045    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.998146    6.016511   11.957284    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994265    4.014887   11.970226    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010680    4.008838   14.047157    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997759    6.009324   14.042603    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999163    6.018942   16.074623    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997672    4.011371   16.083348    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058023    4.035678   18.058406    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987500    6.025098   18.028399    ( 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 13:10:37  -118.367733  -2.37
iter:   2 13:11:38  -127.974823  -2.02  -2.21
iter:   3 13:12:40  -117.920902  -2.42  -1.76
iter:   4 13:13:35  -117.356191  -3.06  -2.38
iter:   5 13:14:28  -117.359815  -3.80  -2.93
iter:   6 13:15:27  -117.343332c -4.36  -2.93
iter:   7 13:16:27  -117.334387c -4.92  -3.08
iter:   8 13:17:24  -117.332104c -4.57  -3.29
iter:   9 13:18:14  -117.332085c -5.16  -3.52
iter:  10 13:19:15  -117.330772c -5.58  -3.58
iter:  11 13:20:17  -117.331464c -5.73  -3.52
iter:  12 13:21:19  -117.330905c -5.67  -3.77
iter:  13 13:22:05  -117.331477c -5.93  -3.88
iter:  14 13:23:05  -117.330776c -6.49  -4.05c
iter:  15 13:24:08  -117.330979c -6.34  -4.01c
iter:  16 13:25:08  -117.331392c -6.39  -4.25c
iter:  17 13:26:05  -117.330734c -7.03  -4.21c
iter:  18 13:26:56  -117.330947c -6.98  -4.30c
iter:  19 13:27:58  -117.330889c -7.25  -4.66c
iter:  20 13:28:59  -117.330946c -7.75c -4.80c

Converged after 20 iterations.

Dipole moment: (-0.221065, 3.675226, 0.187582) |e|*Ang

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

Kinetic:       -195.277103
Potential:      +22.033247
External:        +0.000000
XC:             +60.161845
Entropy (-ST):   -2.220769
Local:           -3.138550
--------------------------
Free energy:   -118.441331
Extrapolated:  -117.330946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27889    1.35285
  0   307     -0.25882    1.26210
  0   308     -0.21355    1.04197
  0   309     -0.18335    0.89141

  1   306     -0.25509    1.24462
  1   307     -0.24257    1.18496
  1   308     -0.20363    0.99240
  1   309     -0.16826    0.81760


Fermi level: -0.20515

No gap

Forces in eV/Ang:
  0 Pd   -0.00102    0.01020    0.01153
  1 Pd    0.00107   -0.00629   -0.00878
  2 Au   -0.01171   -0.01089   -0.01128
  3 Pd   -0.00691   -0.00604   -0.00355
  4 Pd   -0.00432   -0.00231   -0.03567
  5 Au    0.01404    0.02446    0.00044
  6 Pd   -0.01153   -0.01978    0.01566
  7 Pd   -0.00215    0.01000   -0.01687
  8 Pd   -0.01315   -0.00649    0.03041
  9 Pd    0.00066   -0.01346    0.01691
 10 Au    0.00339   -0.00470   -0.01128
 11 Pd    0.01038    0.00395    0.00403
 12 Pd    0.00692    0.00091   -0.02548
 13 Pd    0.00619    0.01010   -0.02139
 14 Pd    0.01186    0.00555    0.00638
 15 Au   -0.00286   -0.03371   -0.01822
 16 Pd   -0.02397    0.01450   -0.00416
 17 Pd   -0.00029   -0.00472    0.03763
 18 Pd   -0.01322    0.00224    0.00330
 19 Pd    0.00158    0.01152    0.00884
 20 Pd    0.00728   -0.00345    0.03171
 21 Pd    0.00063    0.00056    0.02259
 22 Pd    0.00067   -0.00691    0.00228
 23 Au    0.00694    0.00631   -0.01022
 24 Pd    0.00842    0.00917   -0.00235
 25 Pd    0.00322    0.01056   -0.01184
 26 Pd   -0.00658   -0.00552   -0.03067
 27 Au    0.00647   -0.02666   -0.00303
 28 Pd    0.00272   -0.00972   -0.01331
 29 Pd    0.01956    0.01123    0.03557
 30 Pd   -0.01190   -0.01702    0.03852
 31 Pd   -0.00324    0.00214   -0.00075
 32 Pd   -0.01245    0.00432   -0.00348
 33 Au   -0.00600   -0.00875   -0.00166
 34 Pd   -0.00534    0.00042   -0.01523
 35 Pd   -0.01286   -0.00505   -0.02325
 36 Au    0.00105    0.00295   -0.02380
 37 Pd    0.02654    0.01837    0.01765
 38 Pd    0.00633    0.01167   -0.01257
 39 Pd    0.00613    0.00711    0.02692
 40 Pd    0.00678    0.01408    0.03030

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.865    19.865   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.037    91.037   1.1% |
Hamiltonian:                                18.374     0.127   0.0% |
 Atomic:                                     3.923     2.599   0.0% |
  XC Correction:                             1.325     1.325   0.0% |
 Calculate atomic Hamiltonians:              8.053     8.053   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 6.204     6.204   0.1% |
LCAO initialization:                       192.292     1.867   0.0% |
 LCAO eigensolver:                          29.705     0.004   0.0% |
  Calculate projections:                     0.099     0.099   0.0% |
  DenseAtomicCorrection:                     0.165     0.165   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.159     1.159   0.0% |
  Potential matrix:                         28.163    28.163   0.4% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             154.365   154.365   1.9% ||
 Set positions (LCAO WFS):                   6.355     1.513   0.0% |
  Basic WFS set positions:                   0.009     0.009   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     3.268     3.268   0.0% |
  ST tci:                                    1.196     1.196   0.0% |
  mktci:                                     0.367     0.367   0.0% |
PWDescriptor:                                8.535     8.535   0.1% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                7597.283  1102.670  13.7% |----|
 Davidson:                                5558.170  1006.169  12.5% |----|
  Apply H:                                 575.955   563.095   7.0% |--|
   HMM T:                                   12.860    12.860   0.2% |
  Subspace diag:                          1062.125     0.042   0.0% |
   calc_h_matrix:                          759.931   169.465   2.1% ||
    Apply H:                               590.466   575.422   7.2% |--|
     HMM T:                                 15.044    15.044   0.2% |
   diagonalize:                             43.762    43.762   0.5% |
   rotate_psi:                             258.391   258.391   3.2% ||
  calc. matrices:                         2038.815   967.652  12.1% |----|
   Apply H:                               1071.162  1046.615  13.0% |----|
    HMM T:                                  24.547    24.547   0.3% |
  diagonalize:                             490.516   490.516   6.1% |-|
  rotate_psi:                              384.589   384.589   4.8% |-|
 Density:                                  558.452     0.008   0.0% |
  Atomic density matrices:                   1.617     1.617   0.0% |
  Mix:                                     187.768   187.768   2.3% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          368.934   368.927   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              354.128     1.805   0.0% |
  Atomic:                                  124.422   102.988   1.3% ||
   XC Correction:                           21.434    21.434   0.3% |
  Calculate atomic Hamiltonians:           137.858   137.858   1.7% ||
  Communicate:                               0.067     0.067   0.0% |
  Poisson:                                   1.124     1.124   0.0% |
  XC 3D grid:                               88.853    88.853   1.1% |
 Orthonormalize:                            23.864     0.003   0.0% |
  calc_s_matrix:                             3.280     3.280   0.0% |
  inverse-cholesky:                          0.371     0.371   0.0% |
  projections:                               9.609     9.609   0.1% |
  rotate_psi_s:                             10.601    10.601   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.835   102.835   1.3% ||
-------------------------------------------------------------------
Total:                                              8030.252 100.0%

Memory usage: 1021.49 MiB
Date: Mon Mar 27 13:29:16 2023
