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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 09:19:43 2023
Arch:   x86_64
Pid:    81795
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: 182.47 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 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 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     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 Au     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 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:21:59  -150.347850
iter:   2 09:22:48  -146.197034  -1.24  -1.20
iter:   3 09:23:36  -147.237647  -1.55  -1.24
iter:   4 09:24:23  -137.684005  -1.43  -1.24
iter:   5 09:25:11  -128.073740  -0.78  -1.30
iter:   6 09:25:58  -124.150137  -1.21  -1.55
iter:   7 09:26:47  -119.494301  -1.96  -1.76
iter:   8 09:27:35  -116.730631  -1.89  -1.82
iter:   9 09:28:24  -117.100517  -2.23  -1.98
iter:  10 09:29:12  -116.111455  -2.48  -2.02
iter:  11 09:30:00  -115.984266  -3.32  -2.18
iter:  12 09:30:49  -115.847484c -3.28  -2.19
iter:  13 09:31:37  -115.720141c -2.87  -2.27
iter:  14 09:32:26  -115.613581c -2.96  -2.35
iter:  15 09:33:16  -115.582823c -3.43  -2.55
iter:  16 09:34:05  -115.581335c -4.14  -2.66
iter:  17 09:34:54  -115.551591c -3.95  -2.66
iter:  18 09:35:42  -115.542150c -3.80  -2.83
iter:  19 09:36:30  -115.539237c -4.47  -3.10
iter:  20 09:37:17  -115.538020c -4.75  -3.22
iter:  21 09:38:05  -115.537732c -5.03  -3.46
iter:  22 09:38:52  -115.538521c -5.39  -3.62
iter:  23 09:39:39  -115.537254c -5.93  -3.60
iter:  24 09:40:28  -115.537566c -6.37  -3.75
iter:  25 09:41:16  -115.537170c -5.71  -3.75
iter:  26 09:42:04  -115.537153c -6.33  -3.93
iter:  27 09:42:51  -115.537104c -6.89  -4.06c
iter:  28 09:43:38  -115.537133c -6.35  -4.15c
iter:  29 09:44:26  -115.537794c -6.64  -4.22c
iter:  30 09:45:15  -115.537321c -7.05  -4.05c
iter:  31 09:46:02  -115.537418c -7.25  -4.40c
iter:  32 09:46:51  -115.537447c -7.23  -4.51c
iter:  33 09:47:37  -115.537456c -7.76c -4.63c

Converged after 33 iterations.

Dipole moment: (-3.268866, 0.029277, 0.046264) |e|*Ang

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

Kinetic:       -190.373542
Potential:      +19.812949
External:        +0.000000
XC:             +59.034212
Entropy (-ST):   -2.221221
Local:           -2.900465
--------------------------
Free energy:   -116.648067
Extrapolated:  -115.537456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51651    1.46139
  0   299     -0.48137    1.31254
  0   300     -0.45034    1.16668
  0   301     -0.43384    1.08554

  1   298     -0.43610    1.09672
  1   299     -0.40287    0.93097
  1   300     -0.38060    0.82144
  1   301     -0.36718    0.75736


Fermi level: -0.41669

No gap

Forces in eV/Ang:
  0 Pd   -0.12608   -0.01624   -0.07950
  1 Au   -0.24604    0.18452   -0.54521
  2 Pd   -0.12300    0.12493    0.22594
  3 Au   -0.04415   -0.04707    0.24060
  4 Pd   -0.12639    0.14004    0.28756
  5 Pd   -0.13658   -0.00966    0.20474
  6 Pd    0.15881    0.00468   -0.04589
  7 Pd   -0.00305   -0.01606    0.09840
  8 Pd    0.08557   -0.07156   -0.21219
  9 Pd    0.00581    0.00288   -0.24808
 10 Pd    0.00352    0.02576    0.02445
 11 Pd   -0.01412   -0.11972   -0.10284
 12 Au   -0.17641   -0.18201   -0.11967
 13 Pd   -0.15706    0.04399    0.06104
 14 Pd   -0.00186   -0.14618    0.16228
 15 Pd    0.00056    0.01422    0.33533
 16 Pd    0.00957   -0.00466    0.10037
 17 Pd   -0.12248    0.01424    0.20654
 18 Pd    0.08800    0.06592   -0.17874
 19 Pd    0.01361   -0.00104   -0.24948
 20 Au    0.18263   -0.24551   -0.52968
 21 Au    0.25226   -0.01312   -0.37328
 22 Pd    0.11122    0.00235    0.29246
 23 Pd    0.03730   -0.04785    0.19548
 24 Pd    0.12879    0.00640    0.20763
 25 Pd    0.14398   -0.14336    0.05859
 26 Pd   -0.16617   -0.12209    0.05558
 27 Pd    0.00437   -0.17232   -0.05033
 28 Pd   -0.08002   -0.08246   -0.17602
 29 Au   -0.00204   -0.00029    0.31719
 30 Au   -0.01231    0.25293   -0.38799
 31 Pd    0.03587    0.00823    0.02094
 32 Pd    0.11403   -0.01399    0.09086
 33 Pd    0.16437    0.05552    0.06804
 34 Au   -0.00221   -0.00368    0.03403
 35 Pd   -0.00421    0.13779    0.15670
 36 Pd   -0.00823    0.11038    0.20780
 37 Pd    0.12996    0.17464    0.05509
 38 Pd   -0.09262    0.08509   -0.15052
 39 Pd   -0.01406    0.00464   -0.24820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975601   -0.001624    9.992050    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.969053    2.023899    9.945479    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975909    2.017940   12.028041    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.989242   -0.004707   12.029507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975570    0.014004   14.039651    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979998    2.004481   14.031369    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004090    2.005915   16.011753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993352   -0.001606   16.026182    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996766   -0.007156   18.000570    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994238    2.005735   17.996982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988561    4.013471   10.002445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992245    6.004371    9.989716    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970568    5.998141   11.993481    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977950    4.015294   12.011551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988023    3.996277   14.027123    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993713    6.017764   14.044428    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989167    6.015876   16.026379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981409    4.012319   16.036996    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997009    4.017486   18.003915    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995018    6.016238   17.996841    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.017367   -0.024551    9.947032    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.007988    2.004136    9.962672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010225    2.005682   12.034693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.986492   -0.004785   12.024996    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011983    0.000640   14.031658    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.997159    1.991111   14.016754    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.982487    1.993238   16.021900    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983199   -0.017232   16.011309    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991102   -0.008246   18.004187    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982558    2.005418   18.053509    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.997873    4.036188    9.961201    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.986349    6.017165   10.002094    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010507    6.014943   12.014534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.999199    4.016447   12.012252    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.998883    4.010527   14.014297    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982340    6.030121   14.026565    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998281    6.027380   16.037122    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.995758    4.028358   16.021851    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989842    4.019403   18.006738    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981356    6.016806   17.996969    ( 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 09:48:50  -134.703882  -1.44
iter:   2 09:49:40  -208.361154  -0.71  -1.57
iter:   3 09:50:19  -125.399581  -1.46  -1.25
iter:   4 09:51:00  -116.432168  -1.92  -1.83
iter:   5 09:51:39  -115.849585  -2.56  -2.30
iter:   6 09:52:28  -115.801165  -3.46  -2.51
iter:   7 09:53:05  -115.800766c -3.51  -2.60
iter:   8 09:53:54  -115.755871c -3.88  -2.61
iter:   9 09:54:30  -115.721797c -3.87  -2.73
iter:  10 09:55:08  -115.711380c -4.16  -2.93
iter:  11 09:55:48  -115.707371c -4.71  -3.10
iter:  12 09:56:27  -115.704699c -4.72  -3.21
iter:  13 09:57:05  -115.706740c -5.12  -3.38
iter:  14 09:57:48  -115.704147c -5.28  -3.44
iter:  15 09:58:37  -115.704777c -5.39  -3.45
iter:  16 09:59:16  -115.703301c -5.68  -3.67
iter:  17 09:59:57  -115.703484c -5.69  -3.70
iter:  18 10:00:35  -115.703596c -5.95  -3.96
iter:  19 10:01:14  -115.703497c -6.30  -4.03c
iter:  20 10:01:52  -115.703848c -6.57  -4.15c
iter:  21 10:02:29  -115.703349c -6.43  -4.08c
iter:  22 10:03:06  -115.703496c -7.11  -4.31c
iter:  23 10:03:45  -115.703322c -7.01  -4.41c
iter:  24 10:04:32  -115.703385c -7.32  -4.47c
iter:  25 10:05:21  -115.703423c -7.31  -4.64c
iter:  26 10:06:09  -115.703392c -7.85c -4.76c

Converged after 26 iterations.

Dipole moment: (-2.319741, 2.521607, 0.053807) |e|*Ang

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

Kinetic:       -195.560979
Potential:      +24.139199
External:        +0.000000
XC:             +59.755888
Entropy (-ST):   -2.218847
Local:           -2.928078
--------------------------
Free energy:   -116.812816
Extrapolated:  -115.703392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52643    1.48112
  0   299     -0.49446    1.34927
  0   300     -0.45022    1.14243
  0   301     -0.43575    1.07091

  1   298     -0.43869    1.08555
  1   299     -0.39036    0.84536
  1   300     -0.38582    0.82326
  1   301     -0.37460    0.76950


Fermi level: -0.42154

No gap

Forces in eV/Ang:
  0 Pd   -0.00754   -0.00628    0.03713
  1 Au   -0.01601   -0.01100   -0.14896
  2 Pd    0.01647   -0.01506    0.02223
  3 Au    0.02648    0.04123   -0.07145
  4 Pd    0.00370   -0.05160    0.09554
  5 Pd    0.00224    0.00341    0.07833
  6 Pd   -0.06658   -0.00289    0.10266
  7 Pd   -0.01335   -0.02490   -0.00219
  8 Pd    0.01809   -0.01022   -0.11777
  9 Pd   -0.00596   -0.00988   -0.09609
 10 Pd   -0.01694    0.00545   -0.05091
 11 Pd   -0.01893    0.00503   -0.00036
 12 Au    0.04265    0.05555    0.10077
 13 Pd    0.03284   -0.03290    0.01229
 14 Pd   -0.00719    0.02864    0.12422
 15 Pd   -0.04990    0.00245    0.14046
 16 Pd    0.01591    0.00339   -0.01143
 17 Pd    0.01296    0.02184    0.01647
 18 Pd    0.01899    0.00743   -0.05323
 19 Pd   -0.00257    0.00881   -0.07974
 20 Au    0.00199   -0.00134   -0.16383
 21 Au    0.01637    0.01205   -0.13786
 22 Pd   -0.00639   -0.02901   -0.15374
 23 Pd   -0.02204    0.03506   -0.00030
 24 Pd   -0.00155   -0.00083    0.10813
 25 Pd   -0.00497    0.01207    0.16412
 26 Pd    0.05784    0.01200    0.02973
 27 Pd    0.01194    0.05382    0.09804
 28 Pd   -0.01456   -0.01546   -0.05605
 29 Au    0.00446   -0.00777    0.09018
 30 Au    0.02625    0.00875   -0.11979
 31 Pd    0.02221   -0.00342   -0.03086
 32 Pd   -0.00083    0.01888    0.03317
 33 Pd   -0.06667   -0.06566   -0.00317
 34 Au    0.01226    0.00026    0.12164
 35 Pd    0.02431   -0.00913    0.09100
 36 Pd   -0.01367   -0.02340    0.02044
 37 Pd   -0.00370   -0.04616    0.02272
 38 Pd   -0.02226    0.01766   -0.10125
 39 Pd    0.00316    0.01270   -0.09256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972878   -0.002595    9.995227    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.963587    2.025309    9.920105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976038    2.018005   12.033939    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991691   -0.000576   12.024671    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974156    0.010018   14.055018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978265    2.004739   14.043514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998629    2.005646   16.023081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991747   -0.004751   16.027363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000130   -0.009396   17.983707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993626    2.004623   17.982127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986633    4.014484    9.996853    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989826    6.003209    9.988171    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972975    6.001974   12.003509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979494    4.012092   12.013879    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987156    3.997488   14.044012    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.987889    6.018259   14.065742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991166    6.016205   16.026509    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981135    4.015080   16.041938    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000513    4.019318   17.995083    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994917    6.017252   17.983878    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.020267   -0.028294    9.920148    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.013586    2.005353    9.941108    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011103    2.002327   12.020998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984461   -0.001387   12.027816    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013684    0.000637   14.047327    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998681    1.990428   14.036790    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986819    1.992857   16.026186    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984658   -0.013459   16.022032    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988232   -0.011258   17.995065    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983050    2.004506   18.068681    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000760    4.040904    9.941533    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989469    6.016885    9.998794    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012075    6.016945   12.019738    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993808    4.009584   12.012876    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.000283    4.010504   14.029010    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985120    6.031067   14.039489    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996562    6.026258   16.042546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997224    4.025514   16.025312    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.985887    4.022711   17.992706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981520    6.018358   17.982526    ( 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 10:07:30  -123.177636  -1.99
iter:   2 10:08:27  -160.885827  -1.15  -1.79
iter:   3 10:09:15  -120.205341  -1.85  -1.42
iter:   4 10:10:05  -116.028998  -2.31  -1.99
iter:   5 10:10:54  -115.793781  -3.06  -2.51
iter:   6 10:11:43  -115.778598c -3.86  -2.74
iter:   7 10:12:32  -115.753914c -3.95  -2.83
iter:   8 10:13:22  -115.753767c -4.08  -3.05
iter:   9 10:14:11  -115.740148c -4.70  -3.05
iter:  10 10:15:01  -115.742553c -5.35  -3.38
iter:  11 10:15:51  -115.738930c -5.36  -3.32
iter:  12 10:16:41  -115.738953c -5.47  -3.52
iter:  13 10:17:31  -115.738271c -5.39  -3.65
iter:  14 10:18:20  -115.738104c -5.84  -3.78
iter:  15 10:19:11  -115.737889c -5.90  -3.91
iter:  16 10:20:00  -115.737536c -6.45  -4.13c
iter:  17 10:20:52  -115.738431c -6.25  -3.96
iter:  18 10:21:43  -115.737712c -6.77  -4.05c
iter:  19 10:22:35  -115.737820c -7.01  -4.33c
iter:  20 10:23:26  -115.737867c -7.12  -4.47c
iter:  21 10:24:17  -115.737900c -7.33  -4.57c
iter:  22 10:25:08  -115.737954c -7.42c -4.67c

Converged after 22 iterations.

Dipole moment: (-2.145157, 2.788756, 0.058002) |e|*Ang

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

Kinetic:       -196.553637
Potential:      +24.903152
External:        +0.000000
XC:             +59.950431
Entropy (-ST):   -2.213723
Local:           -2.931038
--------------------------
Free energy:   -116.844815
Extrapolated:  -115.737954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52887    1.47837
  0   299     -0.50321    1.37357
  0   300     -0.45233    1.13733
  0   301     -0.44062    1.07944

  1   298     -0.43933    1.07307
  1   299     -0.38797    0.81842
  1   300     -0.38223    0.79081
  1   301     -0.37939    0.77727


Fermi level: -0.42469

No gap

Forces in eV/Ang:
  0 Pd    0.00026   -0.00011    0.03857
  1 Au    0.00711   -0.00637   -0.06049
  2 Pd    0.00712   -0.00390   -0.00010
  3 Au    0.05616    0.03755   -0.02568
  4 Pd    0.01817    0.00151   -0.00086
  5 Pd    0.02167   -0.00736    0.00536
  6 Pd   -0.04214    0.00654    0.05950
  7 Pd    0.01254    0.02590   -0.01951
  8 Pd    0.00545   -0.00442   -0.01462
  9 Pd    0.00484   -0.01079   -0.02435
 10 Pd   -0.00870    0.01714    0.01275
 11 Pd   -0.00592    0.00512    0.03055
 12 Au    0.01527   -0.00825    0.06952
 13 Pd    0.04901   -0.03124   -0.00021
 14 Pd   -0.00707    0.00490    0.01217
 15 Pd    0.01223    0.00542   -0.02474
 16 Pd   -0.02660   -0.01348    0.00572
 17 Pd    0.01200   -0.02539   -0.02298
 18 Pd   -0.00616    0.00411    0.01036
 19 Pd   -0.01015    0.00944    0.01055
 20 Au   -0.00526    0.00708   -0.06786
 21 Au   -0.00432    0.00301   -0.06152
 22 Pd   -0.01067   -0.00333   -0.10117
 23 Pd   -0.03870    0.04293   -0.01347
 24 Pd   -0.02180    0.00964    0.00137
 25 Pd   -0.02527    0.01101    0.03040
 26 Pd    0.04542    0.00966    0.03936
 27 Pd   -0.01167    0.04381    0.06711
 28 Pd   -0.00477    0.00792    0.00405
 29 Au   -0.01054    0.00808    0.07868
 30 Au    0.00488   -0.00672   -0.04055
 31 Pd    0.02049   -0.00324    0.01729
 32 Pd   -0.01716    0.00704    0.01202
 33 Pd   -0.03837   -0.03803    0.00094
 34 Au   -0.00507   -0.01938   -0.01292
 35 Pd   -0.00847   -0.01766    0.01809
 36 Pd    0.01993   -0.00936   -0.02867
 37 Pd   -0.01178   -0.04547    0.05107
 38 Pd    0.00731   -0.00969   -0.02392
 39 Pd    0.01083   -0.00217   -0.01769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.971623   -0.002894   10.000544    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.961999    2.025849    9.903784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976269    2.018257   12.036431    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999456    0.004984   12.021762    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975562    0.010319   14.059588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980020    2.003737   14.047801    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992882    2.006505   16.032976    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993113   -0.001957   16.025561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002028   -0.010856   17.977226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994197    2.002975   17.974499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985115    4.017145    9.997656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988481    6.002945    9.991366    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.974412    6.000478   12.014056    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985432    4.007541   12.014667    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986026    3.997485   14.049860    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988433    6.019170   14.068518    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988019    6.014421   16.027920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981950    4.012270   16.041046    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000888    4.020624   17.993704    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993612    6.018711   17.981305    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.021228   -0.029554    9.902641    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.015613    2.005910    9.926425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010513    2.001254   12.006544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979087    0.004753   12.027733    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011858    0.001974   14.051765    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996447    1.990904   14.045060    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.992749    1.993339   16.032648    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983391   -0.007890   16.032810    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986553   -0.011269   17.992797    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981711    2.005419   18.084116    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.001893    4.042444    9.929949    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993044    6.016447   10.000624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010758    6.018189   12.022904    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.988616    4.003491   12.013537    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999853    4.007864   14.030278    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984481    6.029711   14.045347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998871    6.025458   16.040987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996710    4.019913   16.033190    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.985553    4.022555   17.985889    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982924    6.018389   17.975872    ( 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 10:26:26  -116.976639  -2.72
iter:   2 10:27:17  -130.132433  -1.83  -2.16
iter:   3 10:28:09  -116.641579  -2.40  -1.68
iter:   4 10:28:59  -115.788121  -3.00  -2.29
iter:   5 10:29:51  -115.760249  -3.79  -2.94
iter:   6 10:30:42  -115.756992c -4.55  -3.16
iter:   7 10:31:32  -115.751787c -4.71  -3.25
iter:   8 10:32:21  -115.752042c -5.00  -3.48
iter:   9 10:33:03  -115.750436c -5.58  -3.53
iter:  10 10:33:50  -115.749828c -5.74  -3.76
iter:  11 10:34:38  -115.749713c -5.87  -3.90
iter:  12 10:35:26  -115.749744c -6.26  -3.91
iter:  13 10:36:16  -115.749521c -6.26  -4.13c
iter:  14 10:37:04  -115.749710c -6.73  -4.21c
iter:  15 10:37:54  -115.749552c -6.95  -4.44c
iter:  16 10:38:42  -115.749702c -6.99  -4.47c
iter:  17 10:39:32  -115.749571c -7.37  -4.64c
iter:  18 10:40:16  -115.749610c -7.71c -4.73c

Converged after 18 iterations.

Dipole moment: (-2.199784, 1.929444, 0.060640) |e|*Ang

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

Kinetic:       -197.881228
Potential:      +26.026668
External:        +0.000000
XC:             +60.135433
Entropy (-ST):   -2.210712
Local:           -2.925127
--------------------------
Free energy:   -116.854966
Extrapolated:  -115.749610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52908    1.47171
  0   299     -0.50585    1.37664
  0   300     -0.45495    1.14071
  0   301     -0.44465    1.08991

  1   298     -0.44082    1.07085
  1   299     -0.38908    0.81446
  1   300     -0.38435    0.79172
  1   301     -0.37696    0.75668


Fermi level: -0.42662

No gap

Forces in eV/Ang:
  0 Pd    0.00998   -0.00609    0.04410
  1 Au   -0.00486   -0.00251   -0.02717
  2 Pd    0.00712   -0.00175   -0.01099
  3 Au    0.01128    0.01681   -0.02257
  4 Pd   -0.00151    0.01136   -0.01438
  5 Pd    0.01012   -0.00325   -0.00575
  6 Pd   -0.01995    0.00284    0.00907
  7 Pd    0.00520    0.00212   -0.01690
  8 Pd    0.00825   -0.00343    0.01911
  9 Pd    0.00387   -0.00389    0.00987
 10 Pd    0.00051    0.01230    0.03069
 11 Pd   -0.00721    0.00890    0.03695
 12 Au    0.00272    0.00518    0.03407
 13 Pd    0.01412   -0.02352   -0.01557
 14 Pd   -0.00427   -0.01583   -0.00510
 15 Pd    0.00902    0.00247   -0.02753
 16 Pd   -0.00081   -0.00377   -0.01780
 17 Pd    0.00320   -0.00342   -0.02285
 18 Pd    0.00534    0.00362    0.02918
 19 Pd    0.00089    0.00243    0.00047
 20 Au   -0.00282   -0.00720   -0.03333
 21 Au    0.00256    0.00326   -0.03207
 22 Pd   -0.00184    0.00426   -0.06016
 23 Pd   -0.01554    0.01091   -0.00563
 24 Pd    0.00602    0.01989   -0.01152
 25 Pd   -0.01691   -0.00310   -0.01069
 26 Pd    0.02326    0.00769    0.00850
 27 Pd   -0.00571    0.02007    0.00625
 28 Pd   -0.00920   -0.00433    0.02305
 29 Au   -0.00470    0.00367    0.07249
 30 Au    0.00250    0.00526   -0.01852
 31 Pd    0.01289    0.00104    0.03610
 32 Pd    0.00325    0.00526   -0.01541
 33 Pd   -0.01059   -0.01198   -0.00658
 34 Au    0.00589   -0.02605   -0.01681
 35 Pd   -0.01161    0.00212    0.00025
 36 Pd    0.00087   -0.00478   -0.02247
 37 Pd   -0.01460   -0.02526    0.01222
 38 Pd   -0.00384    0.00290    0.01037
 39 Pd   -0.00111   -0.00280    0.01649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972208   -0.004149   10.009956    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.959466    2.026185    9.889142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977281    2.018331   12.036721    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004410    0.010203   12.016915    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975417    0.012116   14.061329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981851    2.002839   14.050303    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987156    2.007271   16.039395    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994284   -0.000958   16.022461    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004657   -0.012374   17.975523    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994984    2.001597   17.971011    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984412    4.020326   10.002377    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986487    6.003919    9.998216    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.975311    6.000831   12.024505    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989826    4.001705   12.012814    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984799    3.994735   14.053517    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989438    6.020003   14.068223    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986957    6.013164   16.025761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982496    4.011005   16.037975    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002491    4.022056   17.996564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993284    6.019771   17.978396    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.021842   -0.032147    9.886403    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.017962    2.006766    9.912394    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010321    2.001162   11.990293    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974367    0.009140   12.027512    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012620    0.005741   14.053795    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.993316    1.990200   14.048864    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998939    1.994482   16.037076    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982160   -0.002434   16.039022    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.983920   -0.012501   17.994292    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.980492    2.006256   18.104181    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.003036    4.044952    9.919487    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.996931    6.016436   10.006875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011213    6.019720   12.022365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984649    3.998561   12.012923    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.000812    4.002603   14.029781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982657    6.029942   14.049412    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999665    6.024474   16.037785    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994568    4.013710   16.038664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984149    4.023530   17.983086    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983260    6.018133   17.973882    ( 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 10:41:35  -115.900856  -3.03
iter:   2 10:42:24  -117.802016  -2.78  -2.62
iter:   3 10:43:11  -115.793299  -3.15  -2.06
iter:   4 10:44:00  -115.761484  -4.15  -2.96
iter:   5 10:45:00  -115.759723c -4.81  -3.34
iter:   6 10:45:50  -115.757117c -5.05  -3.41
iter:   7 10:46:40  -115.756460c -5.43  -3.64
iter:   8 10:47:30  -115.756130c -5.80  -3.77
iter:   9 10:48:20  -115.756484c -5.80  -3.92
iter:  10 10:49:11  -115.755796c -6.20  -4.11c
iter:  11 10:50:00  -115.756141c -6.52  -3.87
iter:  12 10:50:51  -115.755996c -6.56  -4.23c
iter:  13 10:51:40  -115.756051c -6.85  -4.38c
iter:  14 10:52:27  -115.755989c -7.21  -4.60c
iter:  15 10:53:15  -115.756066c -7.43c -4.66c

Converged after 15 iterations.

Dipole moment: (-2.247040, 1.235769, 0.061611) |e|*Ang

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

Kinetic:       -199.175172
Potential:      +27.097967
External:        +0.000000
XC:             +60.349731
Entropy (-ST):   -2.207761
Local:           -2.924711
--------------------------
Free energy:   -116.859946
Extrapolated:  -115.756066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53014    1.46483
  0   299     -0.50807    1.37407
  0   300     -0.45967    1.15000
  0   301     -0.44917    1.09830

  1   298     -0.44396    1.07243
  1   299     -0.39211    0.81547
  1   300     -0.38734    0.79252
  1   301     -0.37691    0.74322


Fermi level: -0.42945

No gap

Forces in eV/Ang:
  0 Pd    0.00193   -0.00225    0.01699
  1 Au   -0.00595    0.00248   -0.00706
  2 Pd   -0.00585    0.00215   -0.01297
  3 Au    0.00508    0.00632    0.00615
  4 Pd   -0.00705    0.01841   -0.01956
  5 Pd    0.00304   -0.00427   -0.01682
  6 Pd   -0.00053   -0.00126   -0.00120
  7 Pd    0.00140    0.00213   -0.00357
  8 Pd   -0.00064    0.00131    0.03116
  9 Pd    0.00319    0.00271    0.02371
 10 Pd    0.00438    0.00671    0.02739
 11 Pd   -0.00357    0.00206    0.01991
 12 Au   -0.00591   -0.00588    0.01829
 13 Pd   -0.00128   -0.00557   -0.01112
 14 Pd   -0.00588   -0.01922   -0.02398
 15 Pd    0.01952   -0.00436   -0.03661
 16 Pd   -0.00349   -0.00094   -0.01053
 17 Pd   -0.00440   -0.00129   -0.00544
 18 Pd    0.00418   -0.00049    0.02485
 19 Pd    0.00450   -0.00417    0.00241
 20 Au    0.00295   -0.00841   -0.00536
 21 Au    0.00824   -0.00307   -0.00296
 22 Pd    0.00328    0.00429   -0.02411
 23 Pd   -0.00276    0.00300   -0.00890
 24 Pd    0.00311    0.01393   -0.02939
 25 Pd    0.00131   -0.00514   -0.04636
 26 Pd   -0.00355   -0.00421    0.01574
 27 Pd    0.00146   -0.00261    0.00007
 28 Pd   -0.00154   -0.00339    0.02488
 29 Au    0.00020   -0.00256    0.04207
 30 Au   -0.00217    0.01112   -0.00266
 31 Pd    0.00622    0.00431    0.02728
 32 Pd    0.00453   -0.00444   -0.01034
 33 Pd    0.00924    0.00350   -0.00545
 34 Au    0.00162   -0.00448   -0.03091
 35 Pd   -0.01370   -0.00005   -0.01332
 36 Pd    0.00016    0.00222   -0.00760
 37 Pd    0.00138    0.00139    0.00677
 38 Pd   -0.00635    0.00350    0.03342
 39 Pd   -0.00458   -0.00167    0.02368

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.530    15.530   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.427    88.427   1.6% ||
Hamiltonian:                                10.583     0.070   0.0% |
 Atomic:                                     1.686     0.792   0.0% |
  XC Correction:                             0.894     0.894   0.0% |
 Calculate atomic Hamiltonians:              5.864     5.864   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 2.915     2.915   0.1% |
LCAO initialization:                        75.129     0.404   0.0% |
 LCAO eigensolver:                           6.639     0.003   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.423     0.423   0.0% |
  Potential matrix:                          6.076     6.076   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              66.620    66.620   1.2% |
 Set positions (LCAO WFS):                   1.466     0.333   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.811     0.811   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.830     0.830   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5404.330   105.562   1.9% ||
 Davidson:                                4618.561   904.217  16.1% |-----|
  Apply H:                                 475.561   463.862   8.2% |--|
   HMM T:                                   11.699    11.699   0.2% |
  Subspace diag:                           813.179     0.036   0.0% |
   calc_h_matrix:                          600.130   118.193   2.1% ||
    Apply H:                               481.937   469.438   8.3% |--|
     HMM T:                                 12.499    12.499   0.2% |
   diagonalize:                             17.721    17.721   0.3% |
   rotate_psi:                             195.292   195.292   3.5% ||
  calc. matrices:                         1679.102   746.618  13.3% |----|
   Apply H:                                932.484   909.430  16.2% |-----|
    HMM T:                                  23.054    23.054   0.4% |
  diagonalize:                             413.236   413.236   7.3% |--|
  rotate_psi:                              333.266   333.266   5.9% |-|
 Density:                                  418.863     0.007   0.0% |
  Atomic density matrices:                   1.404     1.404   0.0% |
  Mix:                                     166.712   166.712   3.0% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          250.646   250.640   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              243.569     1.569   0.0% |
  Atomic:                                   40.196    21.386   0.4% |
   XC Correction:                           18.810    18.810   0.3% |
  Calculate atomic Hamiltonians:           137.151   137.151   2.4% ||
  Communicate:                               0.033     0.033   0.0% |
  Poisson:                                   0.988     0.988   0.0% |
  XC 3D grid:                               63.631    63.631   1.1% |
 Orthonormalize:                            17.774     0.003   0.0% |
  calc_s_matrix:                             2.515     2.515   0.0% |
  inverse-cholesky:                          0.344     0.344   0.0% |
  projections:                              10.268    10.268   0.2% |
  rotate_psi_s:                              4.644     4.644   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.679    34.679   0.6% |
-------------------------------------------------------------------
Total:                                              5629.544 100.0%

Memory usage: 1014.44 MiB
Date: Mon Mar 27 10:53:32 2023
