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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 09:46:39 2023
Arch:   x86_64
Pid:    32732
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: -9041063.528220

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: 182.57 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:49:03  -151.713260
iter:   2 09:50:00  -141.652937  -1.28  -1.20
iter:   3 09:50:55  -143.796885  -1.48  -1.27
iter:   4 09:51:50  -160.414615  -1.03  -1.27
iter:   5 09:52:45  -141.529011  -0.61  -1.26
iter:   6 09:53:41  -126.266122  -1.68  -1.63
iter:   7 09:54:34  -120.026460  -1.60  -1.76
iter:   8 09:55:28  -119.974785  -2.25  -1.79
iter:   9 09:56:22  -118.404074  -2.18  -1.88
iter:  10 09:57:19  -117.509386  -2.54  -2.02
iter:  11 09:58:14  -117.350940  -2.86  -2.11
iter:  12 09:59:08  -117.211190c -3.09  -2.18
iter:  13 10:00:04  -117.183947c -2.94  -2.27
iter:  14 10:00:58  -117.110225c -3.22  -2.42
iter:  15 10:01:52  -117.073090c -3.73  -2.49
iter:  16 10:02:45  -117.043102c -3.96  -2.64
iter:  17 10:03:41  -117.041903c -3.99  -2.74
iter:  18 10:04:38  -117.024277c -3.93  -2.80
iter:  19 10:05:33  -117.022330c -4.70  -2.97
iter:  20 10:06:28  -117.022653c -4.85  -3.00
iter:  21 10:07:23  -117.019149c -4.46  -3.03
iter:  22 10:08:18  -117.018807c -4.99  -3.12
iter:  23 10:09:13  -117.018755c -5.43  -3.16
iter:  24 10:10:09  -117.018822c -4.95  -3.21
iter:  25 10:11:04  -117.018128c -5.38  -3.42
iter:  26 10:11:58  -117.017865c -5.98  -3.71
iter:  27 10:12:53  -117.017654c -5.45  -3.81
iter:  28 10:13:48  -117.017633c -6.62  -4.22c
iter:  29 10:14:41  -117.017606c -7.14  -4.32c
iter:  30 10:15:35  -117.017590c -6.81  -4.36c
iter:  31 10:16:30  -117.017581c -7.28  -4.48c
iter:  32 10:17:27  -117.017604c -7.67c -4.54c

Converged after 32 iterations.

Dipole moment: (-6.031780, -0.009470, 0.054907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -184.012700
Potential:      +14.821231
External:        +0.000000
XC:             +56.114841
Entropy (-ST):   -2.186663
Local:           -2.847644
--------------------------
Free energy:   -118.110935
Extrapolated:  -117.017604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35912    1.46754
  0   304     -0.31630    1.28473
  0   305     -0.27796    1.10080
  0   306     -0.26481    1.03533

  1   303     -0.29887    1.20281
  1   304     -0.28187    1.12009
  1   305     -0.26716    1.04707
  1   306     -0.26176    1.02010


Fermi level: -0.25774

No gap

Forces in eV/Ang:
  0 Pd    0.08197   -0.04570    0.06890
  1 Pd    0.20385   -0.06991    0.07817
  2 Au    0.17217   -0.39939    0.07137
  3 Pd    0.13008   -0.11477   -0.04079
  4 Pd    0.12999    0.00110    0.16429
  5 Pd   -0.00282   -0.25576   -0.01329
  6 Pd   -0.04113   -0.28518    0.08349
  7 Pd    0.01032    0.00220    0.16254
  8 Pd   -0.01678   -0.00737   -0.25903
  9 Pd    0.00012   -0.25074    0.06811
 10 Au    0.29457    0.06814   -0.65717
 11 Pd    0.07153    0.07574    0.18190
 12 Pd    0.39838    0.29135    0.04505
 13 Pd    0.17454    0.11295   -0.14074
 14 Pd    0.27034    0.00102    0.05385
 15 Pd   -0.15367    0.25210   -0.11673
 16 Pd    0.08239    0.28731    0.19365
 17 Au   -0.16283   -0.00050    0.16284
 18 Pd   -0.13069    0.00130    0.21049
 19 Pd   -0.00321    0.23388    0.10232
 20 Au    0.00218    0.00700   -0.53683
 21 Pd   -0.07741    0.08391    0.18033
 22 Pd   -0.19335   -0.18892   -0.08240
 23 Pd   -0.11771   -0.25782   -0.17680
 24 Pd   -0.13055    0.13551   -0.08086
 25 Pd   -0.13764    0.14658   -0.01140
 26 Pd    0.01482   -0.39617    0.15860
 27 Pd    0.03567   -0.41477    0.19400
 28 Pd   -0.00759    0.10658    0.18729
 29 Pd    0.02043   -0.00076   -0.22566
 30 Pd   -0.00278   -0.14206   -0.10567
 31 Pd   -0.21977   -0.09106    0.04275
 32 Au   -0.11237    0.30275   -0.54088
 33 Pd   -0.38819    0.25812   -0.19603
 34 Au   -0.22661   -0.20909   -0.12925
 35 Au   -0.36307   -0.17186   -0.16110
 36 Au    0.19115    0.53519    0.02483
 37 Pd   -0.08528    0.41988    0.30685
 38 Au    0.15956   -0.16449    0.60693
 39 Pd    0.13771   -0.00172    0.26062
 40 Pd    0.00297    0.14556   -0.07827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996406   -0.004570   10.006890    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014041    1.998456   10.007817    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005426    1.965508   12.012585    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006664   -0.011477   12.001369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001209    0.000110   14.027324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993374    1.979871   14.009566    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984096    1.976930   16.024692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994689    0.000220   16.032596    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986531   -0.000737   17.995887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993669    1.980374   18.028601    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.017666    4.017709    9.934283    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000810    6.023916   10.018190    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.028047    6.045477   12.009952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011111    4.022189   11.991373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015243    4.010997   14.016280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978290    6.041552   13.999221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996448    6.045073   16.035707    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977374    4.010845   16.032627    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975140    4.011025   18.042839    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993336    6.039730   18.032021    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993874    4.011595   19.973554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991363    0.008391   10.018033    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963426    1.986556    9.991760    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987333    1.979665   11.987768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969706    0.013551   11.997361    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985339    0.014658   14.009755    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984244    1.965831   14.026755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002671    1.963970   16.035742    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982003    0.010658   16.035072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001147   -0.000076   17.999223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982484    1.991241   18.011223    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977126    4.001788   10.004275    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.971525    6.046617    9.945912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.960285    6.042154   11.985845    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960101    3.989986   11.992523    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.962797    3.993709   13.994784    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.001877    6.069861   14.013378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990576    6.058330   16.047027    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.998718    3.994446   16.077036    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012875    4.010723   18.047852    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983059    6.030898   18.013963    ( 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 10:18:48  -129.380474  -1.25
iter:   2 10:19:45  -188.948586  -0.94  -1.68
iter:   3 10:20:40  -123.909601  -1.55  -1.29
iter:   4 10:21:35  -118.250639  -1.95  -1.88
iter:   5 10:22:30  -117.802904  -2.83  -2.24
iter:   6 10:23:26  -118.117078  -2.70  -2.33
iter:   7 10:24:21  -117.355407  -3.24  -2.18
iter:   8 10:25:18  -117.308864  -3.24  -2.64
iter:   9 10:26:12  -117.293135c -4.00  -2.79
iter:  10 10:27:08  -117.286505c -4.18  -2.89
iter:  11 10:28:04  -117.284017c -4.70  -2.99
iter:  12 10:28:58  -117.283816c -4.29  -3.06
iter:  13 10:29:54  -117.284955c -4.87  -3.18
iter:  14 10:30:52  -117.281277c -5.21  -3.18
iter:  15 10:31:49  -117.280550c -4.92  -3.35
iter:  16 10:32:46  -117.280463c -5.31  -3.58
iter:  17 10:33:43  -117.280248c -5.43  -3.71
iter:  18 10:34:40  -117.280032c -5.83  -3.72
iter:  19 10:35:35  -117.280152c -6.10  -3.86
iter:  20 10:36:30  -117.279934c -6.33  -3.77
iter:  21 10:37:24  -117.279757c -6.16  -3.97
iter:  22 10:38:20  -117.279727c -6.69  -4.17c
iter:  23 10:39:16  -117.279734c -6.94  -4.24c
iter:  24 10:40:12  -117.279763c -6.88  -4.28c
iter:  25 10:41:09  -117.279894c -6.78  -4.36c
iter:  26 10:42:04  -117.279827c -7.22  -4.25c
iter:  27 10:42:59  -117.279845c -7.35  -4.41c
iter:  28 10:43:54  -117.279839c -7.09  -4.55c
iter:  29 10:44:50  -117.279831c -7.85c -4.68c

Converged after 29 iterations.

Dipole moment: (-7.373521, -1.428810, 0.062201) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -190.364359
Potential:      +20.206181
External:        +0.000000
XC:             +56.863253
Entropy (-ST):   -2.203372
Local:           -2.883220
--------------------------
Free energy:   -118.381517
Extrapolated:  -117.279831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35826    1.44882
  0   304     -0.31630    1.26680
  0   305     -0.28168    1.10001
  0   306     -0.27320    1.05785

  1   303     -0.30632    1.21989
  1   304     -0.27777    1.08061
  1   305     -0.26894    1.03661
  1   306     -0.25630    0.97345


Fermi level: -0.26162

No gap

Forces in eV/Ang:
  0 Pd    0.06020   -0.02515   -0.03220
  1 Pd    0.05916   -0.04985   -0.00655
  2 Au    0.00736    0.11130   -0.08887
  3 Pd    0.03980    0.03501   -0.01784
  4 Pd    0.09711    0.03169    0.10201
  5 Pd   -0.00277   -0.07988    0.06351
  6 Pd    0.05486   -0.04699    0.03308
  7 Pd   -0.00312    0.00906    0.06767
  8 Pd   -0.01086    0.00598   -0.00548
  9 Pd   -0.00694   -0.16192    0.03868
 10 Au    0.02520    0.00830   -0.18704
 11 Pd    0.02592    0.07191   -0.05058
 12 Pd   -0.08855   -0.05196   -0.11370
 13 Pd   -0.10732   -0.05730   -0.11116
 14 Pd   -0.07343   -0.00271   -0.03097
 15 Pd    0.02723    0.05832    0.11545
 16 Pd    0.01354    0.02079    0.07787
 17 Au    0.05132   -0.00744    0.15118
 18 Pd   -0.06230   -0.00676    0.15515
 19 Pd   -0.00771    0.16179    0.09053
 20 Au   -0.00098    0.00020   -0.29442
 21 Pd   -0.06599    0.04547   -0.05415
 22 Pd   -0.01309   -0.05632   -0.06459
 23 Pd   -0.05087   -0.07567    0.00068
 24 Pd   -0.03695   -0.03409   -0.08755
 25 Pd   -0.06726    0.00180    0.01763
 26 Pd   -0.00976    0.01829    0.07954
 27 Pd   -0.04365    0.03296    0.04620
 28 Pd   -0.00005   -0.00665    0.06245
 29 Pd    0.01227    0.01060    0.06895
 30 Pd    0.00406   -0.16318    0.11110
 31 Pd   -0.07912   -0.01773   -0.02929
 32 Au   -0.00695    0.03455   -0.17155
 33 Pd    0.10100    0.02183   -0.00119
 34 Au    0.13176    0.09943   -0.06467
 35 Au    0.12225    0.07390    0.19971
 36 Au   -0.09195   -0.16390    0.00215
 37 Pd    0.00721   -0.05676   -0.04098
 38 Au   -0.09241    0.08604   -0.14352
 39 Pd    0.08076   -0.00924    0.07776
 40 Pd    0.00885    0.13386    0.03529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003954   -0.007900   10.004584    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023353    1.992174   10.008333    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008840    1.971000   12.004397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.012821   -0.009582   11.998879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.013351    0.003438   14.040504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993041    1.967597   14.015996    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989195    1.967639   16.029430    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994521    0.001201   16.042162    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985139   -0.000226   17.991335    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992946    1.959607   18.033688    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.024824    4.019623    9.904647    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004616    6.032593   10.015700    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.024916    6.044524   11.998766    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002580    4.017938   11.977598    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011725    4.010729   14.013872    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978773    6.051518   14.009489    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999128    6.051658   16.046817    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980234    4.010060   16.050922    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966625    4.010338   18.062281    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992481    6.060225   18.043050    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993806    4.011724   19.934549    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983280    0.014430   10.015146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959089    1.977770    9.983747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.980211    1.967800   11.985123    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963840    0.012071   11.986973    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976199    0.017099   14.011422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983452    1.961655   14.037501    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998659    1.961042   16.043548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981881    0.011600   16.044473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002742    0.001019   18.002960    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982864    1.972012   18.021205    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.965485    3.998537   10.001871    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.969073    6.054877    9.919682    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.964874    6.048400   11.982710    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.970385    3.997161   11.983781    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.969991    3.998789   14.013173    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995207    6.060960   14.013984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990019    6.058850   16.047460    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.991515    4.000908   16.071366    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023428    4.009731   18.059979    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984029    6.047118   18.016447    ( 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 10:46:14  -120.259682  -2.13
iter:   2 10:47:11  -145.672174  -1.48  -1.98
iter:   3 10:48:06  -119.678770  -2.04  -1.53
iter:   4 10:49:03  -117.454295  -2.53  -2.14
iter:   5 10:50:00  -117.374623  -3.41  -2.69
iter:   6 10:50:56  -117.417569c -3.65  -2.79
iter:   7 10:53:34  -117.338409c -4.30  -2.73
iter:   8 10:55:06  -117.336829c -4.57  -3.10
iter:   9 10:56:02  -117.331540c -4.56  -3.13
iter:  10 10:57:00  -117.330815c -5.17  -3.38
iter:  11 10:57:56  -117.330527c -5.49  -3.46
iter:  12 10:58:52  -117.330807c -5.26  -3.53
iter:  13 10:59:49  -117.330143c -5.60  -3.56
iter:  14 11:00:45  -117.330204c -6.17  -3.80
iter:  15 11:01:41  -117.329887c -5.76  -3.76
iter:  16 11:02:40  -117.329809c -6.18  -3.98
iter:  17 11:03:37  -117.329751c -6.54  -4.09c
iter:  18 11:04:32  -117.329700c -6.45  -4.15c
iter:  19 11:05:34  -117.329639c -6.80  -4.32c
iter:  20 11:06:32  -117.329639c -7.37  -4.45c
iter:  21 11:07:30  -117.329632c -7.31  -4.58c
iter:  22 11:08:27  -117.329645c -7.51c -4.71c

Converged after 22 iterations.

Dipole moment: (-7.648400, -2.009755, 0.062191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -193.441499
Potential:      +22.729186
External:        +0.000000
XC:             +57.363163
Entropy (-ST):   -2.204351
Local:           -2.878319
--------------------------
Free energy:   -118.431821
Extrapolated:  -117.329645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35753    1.43199
  0   304     -0.31936    1.26503
  0   305     -0.28822    1.11528
  0   306     -0.27700    1.05961

  1   303     -0.31146    1.22795
  1   304     -0.27986    1.07387
  1   305     -0.27266    1.03798
  1   306     -0.25353    0.94242


Fermi level: -0.26506

No gap

Forces in eV/Ang:
  0 Pd    0.04148   -0.00176   -0.02961
  1 Pd   -0.00180   -0.03119   -0.05837
  2 Au   -0.05513    0.04901   -0.04799
  3 Pd   -0.05185   -0.01126    0.01300
  4 Pd   -0.04509   -0.02905   -0.03053
  5 Pd    0.01258    0.07892    0.03508
  6 Pd   -0.00198    0.09544    0.04704
  7 Pd    0.04064   -0.01645    0.04986
  8 Pd   -0.00859    0.00761    0.08318
  9 Pd   -0.00673   -0.10520    0.03391
 10 Au   -0.01070    0.00181   -0.12912
 11 Pd    0.02203    0.04605   -0.05096
 12 Pd   -0.06776   -0.02270   -0.05227
 13 Pd   -0.00964    0.00275    0.03203
 14 Pd    0.01397   -0.00053    0.02542
 15 Pd    0.00796   -0.05776    0.03495
 16 Pd   -0.01142   -0.07505    0.02347
 17 Au   -0.02129   -0.00064    0.11281
 18 Pd   -0.13917   -0.01609   -0.00166
 19 Pd    0.01125    0.11596    0.04579
 20 Au    0.01256   -0.00736   -0.10052
 21 Pd   -0.03126    0.00115   -0.10115
 22 Pd    0.00714   -0.00127   -0.02870
 23 Pd    0.04614    0.09580    0.08336
 24 Pd    0.04362   -0.02888   -0.00103
 25 Pd    0.03114   -0.02630    0.03408
 26 Pd    0.00342    0.01306   -0.02071
 27 Pd   -0.01021    0.05310    0.04603
 28 Pd   -0.02643   -0.03548   -0.04964
 29 Pd    0.00783   -0.00949    0.09413
 30 Pd    0.01037   -0.04065    0.05505
 31 Pd   -0.00674    0.00216    0.00391
 32 Au   -0.01620   -0.00770   -0.10866
 33 Pd    0.06733   -0.06875    0.00622
 34 Au    0.02068    0.01617   -0.09744
 35 Au   -0.02549   -0.01110   -0.02636
 36 Au    0.01340    0.00816   -0.01808
 37 Pd   -0.00923   -0.02743    0.02055
 38 Au    0.03397   -0.00731    0.03771
 39 Pd    0.11829   -0.00293    0.00365
 40 Pd   -0.00253    0.05464    0.03402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013479   -0.009985    9.999907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028667    1.984674   10.001328    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004131    1.978210   11.994435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009689   -0.010667   11.999160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014047    0.001283   14.043778    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994509    1.970661   14.023683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991250    1.974190   16.038307    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999800   -0.000457   16.054158    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983251    0.000986   17.998738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991711    1.934448   18.040947    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.028346    4.021124    9.870067    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009708    6.043241   10.008678    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016412    6.042474   11.986645    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997954    4.016743   11.974341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013106    4.010533   14.016267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979322    6.050068   14.018553    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999345    6.046452   16.056270    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978083    4.009588   16.075442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.943621    4.007903   18.072628    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993517    6.086576   18.054947    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995424    4.010858   19.899670    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974850    0.017950   10.001361    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956969    1.972384    9.975661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982179    1.973261   11.993879    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966036    0.008213   11.981344    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975118    0.015557   14.016642    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983580    1.959425   14.040834    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995520    1.964571   16.054328    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978331    0.007933   16.043498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004647    0.000314   18.016030    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984394    1.956563   18.032809    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.957832    3.996787   10.001403    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965215    6.059373    9.890003    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974087    6.043712   11.981049    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.977069    4.001811   11.966129    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.968471    3.999020   14.018006    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.994587    6.060193   14.012037    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988134    6.057517   16.051818    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.993172    4.002348   16.076392    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044738    4.008853   18.067661    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984190    6.062931   18.021744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:09:52  -120.438641  -2.20
iter:   2 11:10:48  -149.934863  -1.43  -1.97
iter:   3 11:11:48  -120.292347  -2.00  -1.49
iter:   4 11:12:44  -117.526463  -2.49  -2.10
iter:   5 11:13:40  -117.403328  -3.31  -2.68
iter:   6 11:14:35  -117.418187c -4.00  -2.84
iter:   7 11:15:23  -117.371534c -4.28  -2.84
iter:   8 11:16:25  -117.372152c -4.58  -3.15
iter:   9 11:17:30  -117.365839c -4.64  -3.09
iter:  10 11:18:31  -117.363317c -5.00  -3.32
iter:  11 11:19:32  -117.363165c -5.53  -3.50
iter:  12 11:20:33  -117.362847c -5.44  -3.55
iter:  13 11:21:35  -117.362630c -5.53  -3.70
iter:  14 11:22:37  -117.362670c -6.09  -3.92
iter:  15 11:23:39  -117.362381c -6.25  -3.74
iter:  16 11:24:39  -117.362125c -6.13  -3.94
iter:  17 11:25:40  -117.362094c -6.54  -4.20c
iter:  18 11:26:41  -117.362145c -6.86  -4.31c
iter:  19 11:27:41  -117.362108c -7.03  -4.36c
iter:  20 11:28:42  -117.362107c -7.15  -4.54c
iter:  21 11:29:46  -117.362079c -7.49c -4.70c

Converged after 21 iterations.

Dipole moment: (-7.504819, -1.448016, 0.059730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -197.778097
Potential:      +26.315419
External:        +0.000000
XC:             +58.085931
Entropy (-ST):   -2.201073
Local:           -2.884796
--------------------------
Free energy:   -118.462616
Extrapolated:  -117.362079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35920    1.41659
  0   304     -0.32436    1.26302
  0   305     -0.29638    1.12875
  0   306     -0.28076    1.05129

  1   303     -0.31914    1.23855
  1   304     -0.28441    1.06949
  1   305     -0.27802    1.03765
  1   306     -0.25371    0.91629


Fermi level: -0.27049

No gap

Forces in eV/Ang:
  0 Pd    0.00218    0.01027   -0.02901
  1 Pd   -0.02731    0.00869   -0.02289
  2 Au   -0.01619    0.01105   -0.00651
  3 Pd   -0.01671   -0.00615    0.05127
  4 Pd   -0.02783   -0.00131   -0.03888
  5 Pd   -0.02916    0.05328    0.01088
  6 Pd   -0.02557    0.02958    0.01691
  7 Pd   -0.00881   -0.00668   -0.03830
  8 Pd   -0.03213    0.00145    0.06542
  9 Pd   -0.00376   -0.01433    0.03882
 10 Au    0.00962    0.00623   -0.04803
 11 Pd    0.00983   -0.00825   -0.01565
 12 Pd   -0.01261   -0.03806   -0.02945
 13 Pd   -0.01840    0.03333    0.01690
 14 Pd    0.01452    0.00498    0.01644
 15 Pd   -0.01541   -0.06200   -0.01670
 16 Pd   -0.00983   -0.03505   -0.00079
 17 Au   -0.00261    0.01634    0.09459
 18 Pd   -0.08435   -0.00457   -0.01050
 19 Pd    0.00659    0.01741    0.02502
 20 Au    0.00948   -0.00897   -0.00862
 21 Pd    0.01343   -0.00567   -0.01966
 22 Pd   -0.00088    0.00617   -0.01202
 23 Pd    0.04558    0.04006    0.02945
 24 Pd    0.01426   -0.00828   -0.01840
 25 Pd    0.02282   -0.01470   -0.00009
 26 Pd    0.01478    0.03674   -0.03934
 27 Pd    0.02704    0.03652    0.02641
 28 Pd    0.00084    0.00196   -0.04488
 29 Pd    0.03685   -0.00744    0.07757
 30 Pd    0.00138   -0.00657    0.02007
 31 Pd    0.00944    0.00357   -0.00100
 32 Au   -0.01575   -0.00403   -0.04854
 33 Pd    0.00967   -0.02676   -0.01326
 34 Au   -0.00048    0.00306   -0.04596
 35 Au   -0.01282   -0.00468   -0.03665
 36 Au    0.03245   -0.01281   -0.00807
 37 Pd    0.00395   -0.03921    0.03494
 38 Au    0.01032   -0.02584    0.01206
 39 Pd    0.07762    0.00543   -0.01776
 40 Pd   -0.00790    0.01464    0.03428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.018162   -0.009819    9.993772    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028355    1.982491    9.996305    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001524    1.982766   11.988939    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008067   -0.011477   12.006416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.013206    0.001422   14.042167    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990303    1.976188   14.028885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989117    1.977681   16.044365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999701   -0.001629   16.053821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977485    0.001632   18.009190    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990646    1.920519   18.050051    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.032779    4.022999    9.846036    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013505    6.046885   10.004066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011914    6.036122   11.976301    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991928    4.020553   11.972448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014975    4.011180   14.018791    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977091    6.042993   14.020772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998652    6.041748   16.061496    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977770    4.011776   16.100819    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922752    4.006430   18.078760    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994556    6.101184   18.064634    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997257    4.009310   19.879278    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.972693    0.019575    9.994380    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.955035    1.969583    9.969698    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987708    1.977449   11.999702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967129    0.005726   11.974384    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975871    0.013678   14.018324    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985686    1.963114   14.038530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997891    1.969939   16.063193    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977558    0.007672   16.038966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011198   -0.000716   18.031907    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985075    1.946678   18.041225    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.954214    3.995990   10.000546    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961130    6.062242    9.868067    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978693    6.040295   11.977636    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981114    4.005108   11.952397    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.967708    3.999538   14.018207    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997838    6.056161   14.010502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988067    6.051650   16.058604    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.993416    4.000279   16.078487    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064696    4.009213   18.070169    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983272    6.073364   18.028878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:31:15  -118.438213  -2.46
iter:   2 11:32:15  -128.706900  -1.95  -2.19
iter:   3 11:33:16  -118.071627  -2.36  -1.75
iter:   4 11:34:17  -117.424832  -3.05  -2.36
iter:   5 11:35:19  -117.396736  -3.73  -2.88
iter:   6 11:36:21  -117.383589c -4.61  -2.94
iter:   7 11:37:23  -117.379352c -4.90  -3.20
iter:   8 11:38:24  -117.376828c -4.63  -3.33
iter:   9 11:39:23  -117.376374c -5.25  -3.51
iter:  10 11:40:24  -117.376003c -5.74  -3.62
iter:  11 11:41:26  -117.376690c -5.81  -3.71
iter:  12 11:42:26  -117.376121c -5.56  -3.66
iter:  13 11:43:27  -117.375877c -6.33  -3.79
iter:  14 11:44:29  -117.375658c -6.20  -3.95
iter:  15 11:45:29  -117.375528c -6.41  -4.13c
iter:  16 11:46:29  -117.375496c -6.80  -4.38c
iter:  17 11:47:29  -117.375486c -7.29  -4.60c
iter:  18 11:48:31  -117.375488c -7.40  -4.55c
iter:  19 11:49:34  -117.375499c -7.54c -4.72c

Converged after 19 iterations.

Dipole moment: (-7.149950, -1.213362, 0.057496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -201.219121
Potential:      +29.163057
External:        +0.000000
XC:             +58.672217
Entropy (-ST):   -2.197037
Local:           -2.893134
--------------------------
Free energy:   -118.474018
Extrapolated:  -117.375499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36278    1.41053
  0   304     -0.32969    1.26441
  0   305     -0.30378    1.14032
  0   306     -0.28487    1.04669

  1   303     -0.32512    1.24301
  1   304     -0.28901    1.06732
  1   305     -0.28256    1.03518
  1   306     -0.25584    0.90191


Fermi level: -0.27553

No gap

Forces in eV/Ang:
  0 Pd   -0.00540    0.00877   -0.00884
  1 Pd   -0.01773    0.01348    0.01358
  2 Au    0.00551   -0.01000   -0.00625
  3 Pd    0.00162    0.00248    0.01761
  4 Pd   -0.02566   -0.00757   -0.03690
  5 Pd   -0.00462    0.04314    0.01080
  6 Pd   -0.00867   -0.00925    0.00718
  7 Pd    0.00027    0.00017   -0.02327
  8 Pd   -0.01642   -0.00809    0.02419
  9 Pd    0.00031    0.00323    0.00965
 10 Au    0.00333    0.00156   -0.00461
 11 Pd    0.00361   -0.00879   -0.00255
 12 Pd    0.00288   -0.00245   -0.02259
 13 Pd    0.00584    0.00708    0.00331
 14 Pd    0.01492   -0.00237    0.02186
 15 Pd   -0.01005   -0.03892   -0.01326
 16 Pd   -0.00938    0.01077    0.00075
 17 Au    0.00188   -0.00513    0.02743
 18 Pd   -0.02693    0.00295    0.01284
 19 Pd   -0.00227   -0.00511    0.00617
 20 Au    0.00696   -0.00514    0.02952
 21 Pd    0.00569    0.00203    0.02295
 22 Pd    0.00230    0.01544   -0.01184
 23 Pd   -0.00267    0.00656   -0.00979
 24 Pd    0.01163   -0.01317   -0.00400
 25 Pd    0.01837   -0.00686    0.00146
 26 Pd    0.00882    0.02390   -0.03787
 27 Pd    0.00197   -0.01756   -0.00201
 28 Pd   -0.00194    0.00077   -0.03031
 29 Pd    0.01574   -0.00167    0.01523
 30 Pd   -0.00136    0.00975    0.01031
 31 Pd    0.00803   -0.00436   -0.00896
 32 Au   -0.00274   -0.00625   -0.00965
 33 Pd   -0.00935    0.00293   -0.00852
 34 Au   -0.00384    0.00241   -0.01941
 35 Au   -0.02656   -0.00489   -0.02109
 36 Au    0.01607    0.00243   -0.00841
 37 Pd    0.00905    0.01163    0.01550
 38 Au    0.01000   -0.00845   -0.01756
 39 Pd    0.02618    0.00507    0.01918
 40 Pd    0.00021   -0.01086    0.01825

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.725    14.725   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.478    87.478   1.2% |
Hamiltonian:                                11.527     0.060   0.0% |
 Atomic:                                     2.118     1.255   0.0% |
  XC Correction:                             0.863     0.863   0.0% |
 Calculate atomic Hamiltonians:              6.189     6.189   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.104     3.104   0.0% |
LCAO initialization:                        78.316     0.397   0.0% |
 LCAO eigensolver:                           6.722     0.001   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          6.257     6.257   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              69.537    69.537   0.9% |
 Set positions (LCAO WFS):                   1.660     0.343   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.890     0.890   0.0% |
  ST tci:                                    0.327     0.327   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.569     0.569   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                7167.705   260.953   3.5% ||
 Davidson:                                6153.071  1319.321  17.8% |------|
  Apply H:                                 479.070   468.777   6.3% |--|
   HMM T:                                   10.293    10.293   0.1% |
  Subspace diag:                          1027.519     0.036   0.0% |
   calc_h_matrix:                          685.216   191.702   2.6% ||
    Apply H:                               493.514   482.746   6.5% |--|
     HMM T:                                 10.768    10.768   0.1% |
   diagonalize:                             48.625    48.625   0.7% |
   rotate_psi:                             293.642   293.642   4.0% |-|
  calc. matrices:                         2169.335  1213.849  16.4% |------|
   Apply H:                                955.486   935.071  12.6% |----|
    HMM T:                                  20.415    20.415   0.3% |
  diagonalize:                             556.031   556.031   7.5% |--|
  rotate_psi:                              601.795   601.795   8.1% |--|
 Density:                                  452.600     0.007   0.0% |
  Atomic density matrices:                   1.531     1.531   0.0% |
  Mix:                                     173.100   173.100   2.3% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          277.842   277.836   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              277.792     1.445   0.0% |
  Atomic:                                   58.583    39.324   0.5% |
   XC Correction:                           19.259    19.259   0.3% |
  Calculate atomic Hamiltonians:           143.746   143.746   1.9% ||
  Communicate:                               0.069     0.069   0.0% |
  Poisson:                                   1.120     1.120   0.0% |
  XC 3D grid:                               72.831    72.831   1.0% |
 Orthonormalize:                            23.288     0.003   0.0% |
  calc_s_matrix:                             4.020     4.020   0.1% |
  inverse-cholesky:                          0.779     0.779   0.0% |
  projections:                              12.284    12.284   0.2% |
  rotate_psi_s:                              6.203     6.203   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.508    35.508   0.5% |
-------------------------------------------------------------------
Total:                                              7395.864 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:49:55 2023
