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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 09:04:42 2023
Arch:   x86_64
Pid:    91441
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: 181.67 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   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    PdPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    PdPd      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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 09:07:00  -148.867538
iter:   2 09:07:48  -139.328578  -1.28  -1.20
iter:   3 09:08:37  -139.058490  -1.50  -1.27
iter:   4 09:09:25  -165.428263  -0.90  -1.28
iter:   5 09:10:14  -139.598759  -0.59  -1.25
iter:   6 09:11:02  -123.632748  -1.70  -1.67
iter:   7 09:11:50  -118.123670  -1.52  -1.78
iter:   8 09:12:38  -118.635030  -2.19  -1.79
iter:   9 09:13:26  -116.169807  -2.16  -1.87
iter:  10 09:14:13  -115.378085  -2.39  -2.05
iter:  11 09:15:01  -115.218376  -2.67  -2.11
iter:  12 09:15:49  -115.061669  -3.27  -2.16
iter:  13 09:16:37  -114.979190c -3.06  -2.25
iter:  14 09:17:24  -114.921502c -3.16  -2.39
iter:  15 09:18:12  -114.869011c -3.49  -2.52
iter:  16 09:19:00  -114.847750c -3.94  -2.70
iter:  17 09:19:49  -114.876673c -3.87  -2.82
iter:  18 09:20:37  -114.839847c -4.19  -2.74
iter:  19 09:21:24  -114.832976c -4.49  -2.96
iter:  20 09:22:12  -114.835538c -4.76  -3.16
iter:  21 09:23:00  -114.832039c -4.74  -3.16
iter:  22 09:23:48  -114.831716c -5.16  -3.41
iter:  23 09:24:36  -114.831439c -5.43  -3.56
iter:  24 09:25:23  -114.831538c -5.85  -3.80
iter:  25 09:26:12  -114.831441c -6.14  -3.86
iter:  26 09:27:00  -114.831360c -6.39  -3.91
iter:  27 09:27:48  -114.831298c -6.51  -4.10c
iter:  28 09:28:35  -114.831261c -6.61  -4.23c
iter:  29 09:29:22  -114.831249c -7.19  -4.29c
iter:  30 09:30:10  -114.831257c -7.51c -4.40c

Converged after 30 iterations.

Dipole moment: (-3.987535, -0.141142, -0.018449) |e|*Ang

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

Kinetic:       -179.728066
Potential:      +11.658380
External:        +0.000000
XC:             +57.283446
Entropy (-ST):   -2.220836
Local:           -2.934599
--------------------------
Free energy:   -115.941675
Extrapolated:  -114.831257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50217    1.46672
  0   299     -0.44933    1.23705
  0   300     -0.42963    1.14219
  0   301     -0.41073    1.04860

  1   298     -0.41842    1.08688
  1   299     -0.40877    1.03885
  1   300     -0.37894    0.89014
  1   301     -0.36391    0.81665


Fermi level: -0.40100

No gap

Forces in eV/Ang:
  0 Pd   -0.09249    0.10349    0.20565
  1 Pd   -0.12380    0.00360    0.11034
  2 Pd    0.23056   -0.11586   -0.20539
  3 Pd   -0.11210    0.04261   -0.00143
  4 Pd    0.01620   -0.12789   -0.14212
  5 Pd   -0.12180   -0.00850   -0.15887
  6 Pd   -0.30508    0.00998    0.07197
  7 Au   -0.21063   -0.19868   -0.25461
  8 Pd   -0.18689   -0.08141   -0.05921
  9 Au   -0.11943    0.12544    0.66661
 10 Pd    0.04540   -0.09107    0.07394
 11 Au    0.01091   -0.00605   -0.27923
 12 Pd   -0.05444    0.10668    0.04473
 13 Pd   -0.11865   -0.04407    0.00422
 14 Pd    0.14901    0.13294    0.03240
 15 Pd    0.01278   -0.00347   -0.26546
 16 Pd   -0.26326   -0.01099    0.03629
 17 Au   -0.00524    0.20029   -0.05991
 18 Pd   -0.17985    0.07089   -0.06651
 19 Pd   -0.07677   -0.08464    0.05006
 20 Pd    0.08837   -0.03350    0.07592
 21 Pd    0.12249   -0.12942   -0.04974
 22 Au   -0.32510   -0.16455   -0.30519
 23 Pd    0.12421   -0.23252   -0.19788
 24 Pd   -0.02458   -0.27095   -0.01869
 25 Au    0.16942   -0.17415    0.34081
 26 Pd    0.29371    0.16320   -0.01426
 27 Pd    0.15576   -0.11983    0.06908
 28 Au    0.29343   -0.11470    0.50361
 29 Pd    0.08730    0.08484   -0.16801
 30 Pd   -0.04639    0.04009   -0.05536
 31 Pd   -0.01214    0.12852    0.10205
 32 Pd    0.05307    0.10874    0.04291
 33 Au    0.17244    0.32288   -0.29719
 34 Pd   -0.15052    0.26488    0.13409
 35 Pd   -0.00732    0.13803    0.18043
 36 Pd    0.25737   -0.16259   -0.04853
 37 Pd    0.00274    0.11433    0.20581
 38 Pd    0.19007    0.08478   -0.06147
 39 Pd    0.07284   -0.07132   -0.18835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978960    0.010349   10.020565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981276    2.005807   10.011034    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011265    1.993861   11.984908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982446    0.004261   12.005305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989829   -0.012789   13.996683    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981476    2.004598   13.995008    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.957701    2.006446   16.023539    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.972593   -0.019868   15.990881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969520   -0.008141   18.015868    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.981714    2.017991   18.088451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992749    4.001788   10.007394    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994747    6.015738    9.972077    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982765    6.027010   12.009920    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981791    4.006488   12.005870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003110    4.024189   14.014134    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994934    6.015995   13.984349    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961883    6.015243   16.019971    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993132    4.030923   16.010351    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970225    4.017983   18.015139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985980    6.007878   18.026795    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.007941   -0.003350   10.007592    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995011    1.992506    9.995026    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.966594    1.988992   11.974928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995183   -0.023252   11.985659    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996646   -0.027095   14.009026    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999704    1.988032   14.044976    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.028475    2.021767   16.014916    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998338   -0.011983   16.023250    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.028447   -0.011470   18.072150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991492    2.013932   18.004988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.994465    4.014904    9.994464    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981548    6.029194   10.010205    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.004411    6.027216   12.009738    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.000006    4.043183   11.975729    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984052    4.037383   14.024304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982030    6.030145   14.028937    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.024841    6.000083   16.011490    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983036    4.022328   16.036923    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.018111    4.019373   18.015643    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990046    6.009210   18.002955    ( 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 09:31:36  -119.392123  -1.58
iter:   2 09:32:25  -146.467872  -1.40  -1.90
iter:   3 09:33:13  -118.226005  -2.01  -1.49
iter:   4 09:34:05  -115.304639  -2.33  -2.01
iter:   5 09:34:55  -115.116764  -3.09  -2.43
iter:   6 09:35:44  -115.096279c -3.11  -2.57
iter:   7 09:36:34  -115.116227c -3.59  -2.58
iter:   8 09:37:26  -114.987645c -3.64  -2.55
iter:   9 09:38:44  -114.983223c -4.20  -2.99
iter:  10 09:40:10  -114.981840c -4.74  -3.08
iter:  11 09:41:16  -114.979235c -4.88  -3.13
iter:  12 09:42:06  -114.977954c -4.68  -3.21
iter:  13 09:42:57  -114.979957c -5.28  -3.40
iter:  14 09:43:50  -114.978975c -5.21  -3.36
iter:  15 09:44:42  -114.978253c -5.38  -3.55
iter:  16 09:45:32  -114.977943c -5.68  -3.79
iter:  17 09:46:22  -114.977600c -5.75  -3.91
iter:  18 09:47:15  -114.977550c -6.29  -4.06c
iter:  19 09:48:06  -114.977617c -6.50  -4.15c
iter:  20 09:48:56  -114.977536c -6.74  -4.12c
iter:  21 09:49:48  -114.977571c -7.02  -4.30c
iter:  22 09:50:41  -114.977572c -7.19  -4.30c
iter:  23 09:51:33  -114.977594c -7.00  -4.40c
iter:  24 09:52:24  -114.977616c -7.37  -4.56c
iter:  25 09:53:14  -114.977613c -7.32  -4.66c
iter:  26 09:54:07  -114.977626c -7.59c -4.71c

Converged after 26 iterations.

Dipole moment: (-2.496615, 4.590564, -0.023575) |e|*Ang

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

Kinetic:       -188.376686
Potential:      +19.421932
External:        +0.000000
XC:             +58.055497
Entropy (-ST):   -2.228877
Local:           -2.963932
--------------------------
Free energy:   -116.092065
Extrapolated:  -114.977626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50192    1.43724
  0   299     -0.45460    1.22816
  0   300     -0.43319    1.12452
  0   301     -0.42346    1.07639

  1   298     -0.42521    1.08509
  1   299     -0.41174    1.01792
  1   300     -0.38774    0.89830
  1   301     -0.37411    0.83139


Fermi level: -0.40815

No gap

Forces in eV/Ang:
  0 Pd   -0.01306    0.00967    0.01715
  1 Pd   -0.09923   -0.00131   -0.09200
  2 Pd   -0.09815    0.01828    0.03156
  3 Pd   -0.03585   -0.11722   -0.06402
  4 Pd   -0.01805   -0.04878   -0.09377
  5 Pd   -0.01410    0.00229    0.07080
  6 Pd    0.13869    0.03089    0.12014
  7 Au    0.09721    0.08469    0.15685
  8 Pd   -0.03726   -0.03106    0.00088
  9 Au   -0.00783   -0.01468    0.17721
 10 Pd    0.07053   -0.01832   -0.04063
 11 Au   -0.01151    0.01352   -0.14136
 12 Pd    0.07867    0.02579   -0.04053
 13 Pd   -0.01404    0.08380   -0.04849
 14 Pd   -0.05086    0.02400   -0.03104
 15 Pd   -0.02430   -0.00495   -0.14088
 16 Pd   -0.03426   -0.03279   -0.02518
 17 Au   -0.04791   -0.08566    0.10730
 18 Pd   -0.05123    0.03660    0.00449
 19 Pd   -0.01447    0.01238   -0.00081
 20 Pd    0.02447   -0.07053   -0.03692
 21 Pd    0.04568   -0.04858   -0.00250
 22 Au    0.20359    0.06763    0.09817
 23 Pd   -0.01254    0.06517    0.03745
 24 Pd    0.02402    0.00159   -0.00457
 25 Au   -0.06771    0.07482   -0.29111
 26 Pd   -0.13322   -0.07846    0.11444
 27 Pd   -0.04788   -0.05909    0.07494
 28 Au    0.00656   -0.01102    0.14768
 29 Pd    0.03346    0.03159   -0.01392
 30 Pd   -0.03345    0.03608   -0.02979
 31 Pd   -0.00171    0.10076   -0.08996
 32 Pd   -0.04747    0.00087   -0.04279
 33 Au   -0.05994   -0.16232    0.11179
 34 Pd    0.09108   -0.04262   -0.15154
 35 Pd    0.02310   -0.01317    0.01091
 36 Pd    0.01800    0.09284    0.08174
 37 Pd    0.03647    0.03278   -0.03920
 38 Pd    0.04860    0.02842    0.00674
 39 Pd    0.04324   -0.03384    0.02840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976297    0.012873   10.025391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970180    2.005744   10.004300    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005862    1.993716   11.984573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977374   -0.005865   11.999384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988423   -0.019301   13.985800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978255    2.004675   13.999023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.965662    2.009449   16.035744    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.978224   -0.015203   16.001312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963137   -0.012288   18.015014    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.979108    2.018619   18.115299    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999963    3.998663   10.004818    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993859    6.016887    9.954646    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989154    6.031070   12.006892    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978625    4.013513   12.001469    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000776    4.028498   14.011786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992897    6.015484   13.967179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.954571    6.012049   16.018225    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.988636    4.026193   16.019291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962666    4.022475   18.014503    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983434    6.007682   18.027511    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.011590   -0.010376   10.005389    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.001153    1.985987    9.994010    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.980219    1.992625   11.979155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995989   -0.020918   11.985986    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998471   -0.031226   14.008310    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.996140    1.992177   14.023536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.020838    2.017115   16.025234    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996386   -0.019318   16.031244    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.033682   -0.014296   18.093705    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995953    2.018182   18.001054    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990651    4.018861    9.990846    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981199    6.040505   10.003528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000875    6.029012   12.006473    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997206    4.033325   11.981337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.990067    4.037637   14.012459    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984042    6.031111   14.032791    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.030562    6.006070   16.018254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986439    4.027152   16.036561    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.025589    4.023329   18.015293    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995179    6.004967   18.002599    ( 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 09:55:22  -115.394198  -2.51
iter:   2 09:56:13  -115.218877  -2.78  -2.41
iter:   3 09:57:05  -115.026892  -3.50  -2.57
iter:   4 09:57:58  -115.062676c -4.14  -2.96
iter:   5 09:58:49  -115.018224c -4.44  -2.78
iter:   6 09:59:38  -115.010993c -4.56  -3.10
iter:   7 10:00:30  -115.009602c -4.61  -3.35
iter:   8 10:01:23  -115.009339c -5.27  -3.50
iter:   9 10:02:13  -115.009404c -5.52  -3.58
iter:  10 10:03:03  -115.009664c -5.56  -3.70
iter:  11 10:03:56  -115.009515c -6.09  -3.85
iter:  12 10:04:48  -115.009380c -6.31  -3.94
iter:  13 10:05:40  -115.009976c -5.94  -4.05c
iter:  14 10:06:30  -115.009158c -6.43  -3.75
iter:  15 10:07:22  -115.009160c -6.78  -4.33c
iter:  16 10:08:15  -115.009183c -7.17  -4.49c
iter:  17 10:09:05  -115.009218c -7.43c -4.55c

Converged after 17 iterations.

Dipole moment: (-2.107058, 6.093160, -0.027473) |e|*Ang

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

Kinetic:       -191.039952
Potential:      +21.617284
External:        +0.000000
XC:             +58.483381
Entropy (-ST):   -2.227245
Local:           -2.956309
--------------------------
Free energy:   -116.122841
Extrapolated:  -115.009218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50349    1.43590
  0   299     -0.45530    1.22243
  0   300     -0.43518    1.12495
  0   301     -0.42512    1.07518

  1   298     -0.42606    1.07986
  1   299     -0.41460    1.02273
  1   300     -0.39180    0.90897
  1   301     -0.37487    0.82584


Fermi level: -0.41006

No gap

Forces in eV/Ang:
  0 Pd   -0.00240   -0.00617   -0.01904
  1 Pd   -0.01215   -0.01684   -0.00420
  2 Pd   -0.00500    0.02536    0.03488
  3 Pd    0.05086    0.02672   -0.06546
  4 Pd   -0.00182    0.02300    0.04213
  5 Pd    0.00603   -0.00756    0.01527
  6 Pd    0.03473   -0.02248   -0.00675
  7 Au    0.04078    0.01886    0.08810
  8 Pd   -0.00608   -0.02554    0.01012
  9 Au    0.00351   -0.01147    0.12927
 10 Pd    0.00395    0.00987   -0.01055
 11 Au   -0.01486    0.01439   -0.11836
 12 Pd   -0.03069   -0.05102   -0.08849
 13 Pd    0.01532   -0.00816   -0.05092
 14 Pd   -0.01531   -0.00783   -0.00230
 15 Pd    0.01261   -0.01078    0.05667
 16 Pd    0.08022    0.01778   -0.04242
 17 Au    0.03320   -0.01636    0.02628
 18 Pd   -0.01497    0.02712    0.04146
 19 Pd   -0.01309    0.01228   -0.01265
 20 Pd   -0.00209   -0.00747   -0.00554
 21 Pd    0.01699   -0.01651   -0.01883
 22 Au   -0.03392   -0.00827   -0.02532
 23 Pd   -0.03015   -0.00176    0.02844
 24 Pd   -0.00676    0.02479    0.01043
 25 Au    0.00345   -0.01097    0.03812
 26 Pd   -0.04778   -0.04267    0.05197
 27 Pd   -0.03019    0.07425   -0.01537
 28 Au   -0.00500    0.00381    0.10949
 29 Pd    0.01017    0.01725   -0.00698
 30 Pd   -0.00825    0.01148    0.00083
 31 Pd    0.01696    0.01498   -0.01584
 32 Pd    0.01077   -0.01447   -0.06157
 33 Au    0.00732    0.03256   -0.04678
 34 Pd   -0.00682   -0.01100    0.00598
 35 Pd   -0.00222   -0.01749   -0.04587
 36 Pd   -0.07157    0.02825    0.02545
 37 Pd   -0.01745   -0.06039   -0.09385
 38 Pd    0.01850    0.01294    0.00341
 39 Pd    0.02468   -0.02076    0.07373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974890    0.013285   10.025375    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964658    2.003821   10.001722    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003926    1.996281   11.987951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981119   -0.006272   11.989898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987762   -0.019250   13.986464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977544    2.003826   14.001798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971694    2.007971   16.039395    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984339   -0.011882   16.014365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959805   -0.016810   18.015732    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.978330    2.017817   18.140800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003028    3.998488   10.002889    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991890    6.018906    9.934529    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987781    6.026940   11.995906    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978992    4.014939   11.994173    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998560    4.029410   14.010779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993645    6.014076   13.967024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960526    6.012926   16.012889    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990819    4.023136   16.025253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957932    4.027273   18.018832    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980891    6.008816   18.026439    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.012824   -0.013747   10.004163    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.005493    1.981554    9.991410    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.980398    1.992587   11.977077    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993129   -0.020823   11.988882    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998286   -0.030460   14.009201    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.995667    1.991989   14.021143    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013415    2.011021   16.034689    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992631   -0.013727   16.032444    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.035596   -0.015105   18.114754    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.998855    2.021808   17.998516    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.988283    4.021632    9.989554    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982973    6.046434    9.999633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000982    6.028241   11.998453    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997444    4.034300   11.977326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.991056    4.037071   14.009307    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984476    6.029774   14.029338    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.025019    6.010996   16.023388    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985654    4.022244   16.026257    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.030717    4.026365   18.015420    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.999928    6.000975   18.010411    ( 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 10:10:23  -115.533117  -2.77
iter:   2 10:11:15  -120.779161  -2.27  -2.34
iter:   3 10:12:09  -115.360789  -2.63  -1.89
iter:   4 10:12:58  -115.050058  -3.42  -2.50
iter:   5 10:13:50  -115.031899  -4.13  -3.05
iter:   6 10:14:43  -115.029839c -4.71  -3.23
iter:   7 10:15:33  -115.026687c -5.11  -3.36
iter:   8 10:16:24  -115.025278c -5.09  -3.52
iter:   9 10:17:17  -115.025126c -5.74  -3.68
iter:  10 10:18:09  -115.025210c -5.77  -3.79
iter:  11 10:19:01  -115.025710c -6.03  -3.93
iter:  12 10:19:51  -115.025128c -6.04  -3.75
iter:  13 10:20:44  -115.025042c -6.45  -4.06c
iter:  14 10:21:36  -115.025009c -6.87  -4.25c
iter:  15 10:22:27  -115.024912c -6.62  -4.24c
iter:  16 10:23:17  -115.024878c -6.96  -4.47c
iter:  17 10:24:10  -115.024870c -7.48c -4.55c

Converged after 17 iterations.

Dipole moment: (-2.098949, 6.033905, -0.028967) |e|*Ang

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

Kinetic:       -193.572919
Potential:      +23.688157
External:        +0.000000
XC:             +58.920153
Entropy (-ST):   -2.225717
Local:           -2.947404
--------------------------
Free energy:   -116.137729
Extrapolated:  -115.024870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50728    1.43700
  0   299     -0.45833    1.22013
  0   300     -0.43850    1.12398
  0   301     -0.42771    1.07057

  1   298     -0.42817    1.07286
  1   299     -0.41897    1.02695
  1   300     -0.39725    0.91857
  1   301     -0.37815    0.82470


Fermi level: -0.41357

No gap

Forces in eV/Ang:
  0 Pd    0.00050   -0.00112   -0.02459
  1 Pd    0.00826   -0.01162   -0.00508
  2 Pd    0.02004    0.00332    0.01633
  3 Pd    0.01050    0.00406   -0.01080
  4 Pd    0.03596    0.00429    0.02904
  5 Pd    0.01219   -0.00715   -0.00916
  6 Pd    0.01856   -0.01162   -0.00213
  7 Au    0.00486    0.01841    0.03276
  8 Pd   -0.00468   -0.01218    0.01506
  9 Au   -0.00633    0.00815    0.08033
 10 Pd   -0.01211    0.00194   -0.02928
 11 Au   -0.00912    0.01093   -0.08407
 12 Pd    0.00941   -0.00530   -0.03247
 13 Pd    0.01338   -0.00430   -0.01821
 14 Pd    0.02683   -0.01184   -0.00255
 15 Pd    0.00935    0.01219    0.03601
 16 Pd    0.01883    0.01696   -0.01364
 17 Au    0.02176   -0.02675    0.01486
 18 Pd    0.00458    0.00619    0.01475
 19 Pd   -0.00797   -0.00003    0.02078
 20 Pd   -0.00289    0.01365   -0.02449
 21 Pd   -0.00289    0.00287   -0.01966
 22 Au   -0.04605    0.00109   -0.03597
 23 Pd   -0.00739   -0.00945    0.01323
 24 Pd   -0.02596    0.00578    0.00245
 25 Au   -0.00874   -0.01372    0.07517
 26 Pd   -0.00809   -0.00922    0.03071
 27 Pd   -0.02032    0.01224    0.00757
 28 Au    0.01672   -0.00125    0.07574
 29 Pd    0.00095    0.01028    0.00114
 30 Pd    0.00184   -0.00373   -0.01603
 31 Pd    0.01017   -0.00718   -0.02564
 32 Pd   -0.01202   -0.00989   -0.02974
 33 Au   -0.00593    0.02185   -0.05967
 34 Pd   -0.03131   -0.00739    0.02664
 35 Pd   -0.01804    0.00529   -0.01257
 36 Pd   -0.00047    0.00542    0.01326
 37 Pd   -0.01967   -0.00802   -0.02617
 38 Pd    0.01189    0.00258    0.00581
 39 Pd    0.00399   -0.00506    0.00989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973428    0.014139   10.022650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959931    2.000852    9.997496    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004943    1.997954   11.992211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983014   -0.009006   11.981694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993402   -0.020633   13.988339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978286    2.002187   14.002681    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980220    2.006204   16.044688    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.989753   -0.005652   16.029469    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.955290   -0.022436   18.018435    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975951    2.019155   18.175805    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004646    3.997699    9.995993    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989079    6.022148    9.904557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990873    6.025462   11.984119    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980462    4.017091   11.986153    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001616    4.029181   14.009114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994995    6.015427   13.967668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964127    6.015302   16.007460    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994230    4.015525   16.033511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954041    4.032067   18.023210    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977447    6.009233   18.029893    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.014100   -0.015165    9.998562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.009022    1.977854    9.986369    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.976578    1.993873   11.970969    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.990815   -0.021802   11.992587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.994167   -0.030537   14.009806    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.992811    1.990735   14.026593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006210    2.005140   16.047841    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986725   -0.011411   16.036965    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.041273   -0.016665   18.145109    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001845    2.026718   17.996203    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986263    4.023544    9.984912    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985478    6.051609    9.991161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997770    6.026757   11.988435    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.995664    4.035572   11.966567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987831    4.035692   14.008806    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982118    6.030472   14.026844    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.024353    6.016099   16.030281    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982902    4.020176   16.016836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.037697    4.029540   18.016372    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.004518    5.996832   18.015565    ( 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 10:25:29  -115.950881  -2.58
iter:   2 10:26:18  -124.232453  -2.02  -2.21
iter:   3 10:27:09  -115.706824  -2.40  -1.79
iter:   4 10:28:02  -115.100739  -3.13  -2.36
iter:   5 10:28:53  -115.048533  -3.79  -2.83
iter:   6 10:29:43  -115.048351c -4.54  -3.08
iter:   7 10:30:35  -115.040140c -4.75  -3.13
iter:   8 10:31:28  -115.035137c -4.75  -3.31
iter:   9 10:32:20  -115.035073c -5.52  -3.56
iter:  10 10:33:10  -115.034896c -5.75  -3.62
iter:  11 10:34:01  -115.034786c -5.91  -3.72
iter:  12 10:34:54  -115.034785c -5.84  -3.83
iter:  13 10:35:45  -115.034684c -6.29  -3.99
iter:  14 10:36:35  -115.034590c -6.49  -4.16c
iter:  15 10:37:26  -115.034450c -6.36  -4.17c
iter:  16 10:38:18  -115.034461c -7.01  -4.38c
iter:  17 10:39:11  -115.034419c -7.33  -4.38c
iter:  18 10:39:59  -115.034418c -7.39  -4.48c
iter:  19 10:40:46  -115.034428c -7.36  -4.54c
iter:  20 10:41:40  -115.034435c -7.77c -4.66c

Converged after 20 iterations.

Dipole moment: (-2.229679, 6.231869, -0.030041) |e|*Ang

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

Kinetic:       -197.226141
Potential:      +26.692076
External:        +0.000000
XC:             +59.581802
Entropy (-ST):   -2.224407
Local:           -2.969969
--------------------------
Free energy:   -116.146639
Extrapolated:  -115.034435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51083    1.43711
  0   299     -0.46187    1.22018
  0   300     -0.44283    1.12795
  0   301     -0.43034    1.06611

  1   298     -0.43148    1.07179
  1   299     -0.42035    1.01627
  1   300     -0.40382    0.93370
  1   301     -0.38042    0.81862


Fermi level: -0.41710

No gap

Forces in eV/Ang:
  0 Pd    0.00047    0.00571   -0.00869
  1 Pd    0.01361   -0.00480    0.00083
  2 Pd    0.00232   -0.00816   -0.00725
  3 Pd   -0.00275   -0.00672    0.00225
  4 Pd    0.01283    0.00779    0.01720
  5 Pd    0.02037   -0.00726   -0.01455
  6 Pd   -0.01406   -0.00379   -0.00677
  7 Au   -0.00326   -0.00424    0.01124
  8 Pd    0.00673    0.00921    0.00784
  9 Au   -0.00359    0.00757    0.00875
 10 Pd   -0.01098   -0.00239   -0.01517
 11 Au   -0.00013    0.00237   -0.01391
 12 Pd    0.00806    0.00104    0.01132
 13 Pd   -0.00089    0.01274   -0.01005
 14 Pd    0.01465   -0.00402   -0.00845
 15 Pd    0.01081    0.00219    0.03736
 16 Pd    0.00238   -0.00356    0.00420
 17 Au    0.00397    0.01024    0.00547
 18 Pd    0.02156   -0.01161   -0.02206
 19 Pd    0.00645   -0.00542    0.01084
 20 Pd   -0.00406    0.01974   -0.01343
 21 Pd   -0.01253    0.00669    0.00950
 22 Au   -0.01137   -0.00954   -0.01643
 23 Pd    0.00651    0.00039   -0.00659
 24 Pd   -0.02312    0.00388   -0.00591
 25 Au   -0.00234   -0.00978    0.03736
 26 Pd    0.01632    0.00256    0.01175
 27 Pd    0.00137   -0.00855    0.00374
 28 Au    0.00773    0.00151    0.01457
 29 Pd   -0.00265   -0.00168    0.00424
 30 Pd   -0.00393   -0.00491   -0.02626
 31 Pd    0.00199   -0.01354   -0.00560
 32 Pd   -0.01528   -0.00104   -0.00864
 33 Au    0.00687    0.00774   -0.00226
 34 Pd   -0.02384    0.00220    0.01858
 35 Pd   -0.00830   -0.00065   -0.01576
 36 Pd   -0.00493   -0.00732   -0.00140
 37 Pd    0.00647    0.01657    0.01340
 38 Pd   -0.00810   -0.00763    0.00948
 39 Pd   -0.01083    0.00793   -0.02992

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.964    19.964   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.892    86.892   1.5% ||
Hamiltonian:                                13.244     0.069   0.0% |
 Atomic:                                     3.024     2.284   0.0% |
  XC Correction:                             0.740     0.740   0.0% |
 Calculate atomic Hamiltonians:              7.043     7.043   0.1% |
 Communicate:                                0.085     0.085   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 2.972     2.972   0.1% |
LCAO initialization:                        71.936     0.399   0.0% |
 LCAO eigensolver:                           5.700     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          5.321     5.321   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              64.548    64.548   1.1% |
 Set positions (LCAO WFS):                   1.289     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.742     0.742   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.777     0.777   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                5614.149   258.732   4.4% |-|
 Davidson:                                4651.310   906.420  15.5% |-----|
  Apply H:                                 488.175   476.588   8.2% |--|
   HMM T:                                   11.587    11.587   0.2% |
  Subspace diag:                           784.863     0.039   0.0% |
   calc_h_matrix:                          586.799   113.273   1.9% ||
    Apply H:                               473.527   461.729   7.9% |--|
     HMM T:                                 11.797    11.797   0.2% |
   diagonalize:                             17.376    17.376   0.3% |
   rotate_psi:                             180.650   180.650   3.1% ||
  calc. matrices:                         1653.978   707.249  12.1% |----|
   Apply H:                                946.729   923.707  15.8% |-----|
    HMM T:                                  23.021    23.021   0.4% |
  diagonalize:                             444.001   444.001   7.6% |--|
  rotate_psi:                              373.872   373.872   6.4% |--|
 Density:                                  440.407     0.008   0.0% |
  Atomic density matrices:                   1.629     1.629   0.0% |
  Mix:                                     177.481   177.481   3.0% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          261.196   261.190   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              247.069     1.534   0.0% |
  Atomic:                                   40.710    25.178   0.4% |
   XC Correction:                           15.532    15.532   0.3% |
  Calculate atomic Hamiltonians:           142.415   142.415   2.4% ||
  Communicate:                               0.070     0.070   0.0% |
  Poisson:                                   0.966     0.966   0.0% |
  XC 3D grid:                               61.374    61.374   1.1% |
 Orthonormalize:                            16.631     0.003   0.0% |
  calc_s_matrix:                             2.551     2.551   0.0% |
  inverse-cholesky:                          0.256     0.256   0.0% |
  projections:                               9.460     9.460   0.2% |
  rotate_psi_s:                              4.361     4.361   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.608    28.608   0.5% |
-------------------------------------------------------------------
Total:                                              5835.608 100.0%

Memory usage: 1012.50 MiB
Date: Mon Mar 27 10:41:57 2023
