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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 10:12:03 2023
Arch:   x86_64
Pid:    85932
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: 182.66 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      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    AuPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     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 10:14:52  -151.708819
iter:   2 10:15:35  -141.949375  -1.29  -1.20
iter:   3 10:16:19  -150.475825  -1.42  -1.27
iter:   4 10:17:04  -142.954025  -1.22  -1.24
iter:   5 10:17:48  -135.622276  -0.58  -1.31
iter:   6 10:18:32  -123.890212  -1.75  -1.68
iter:   7 10:19:18  -119.059636  -1.85  -1.78
iter:   8 10:20:12  -118.154072  -2.25  -1.84
iter:   9 10:21:07  -118.610034  -2.17  -1.97
iter:  10 10:21:55  -118.106058  -2.73  -2.04
iter:  11 10:22:39  -117.767343  -2.91  -2.11
iter:  12 10:23:20  -117.273805  -2.67  -2.20
iter:  13 10:24:05  -117.224330  -2.88  -2.31
iter:  14 10:24:49  -117.164816c -3.53  -2.37
iter:  15 10:25:35  -117.138796c -3.25  -2.50
iter:  16 10:26:18  -117.238714c -3.77  -2.78
iter:  17 10:27:03  -117.129201c -4.22  -2.58
iter:  18 10:27:49  -117.125828c -4.31  -2.94
iter:  19 10:28:32  -117.121631c -4.51  -3.08
iter:  20 10:29:16  -117.121183c -4.92  -3.25
iter:  21 10:30:00  -117.120421c -5.19  -3.35
iter:  22 10:30:45  -117.120864c -5.01  -3.46
iter:  23 10:31:30  -117.121199c -5.64  -3.42
iter:  24 10:32:14  -117.119638c -5.95  -3.48
iter:  25 10:33:04  -117.119412c -5.67  -3.74
iter:  26 10:33:54  -117.119406c -6.54  -4.06c
iter:  27 10:34:39  -117.119396c -6.65  -4.12c
iter:  28 10:35:24  -117.119429c -6.91  -4.19c
iter:  29 10:36:09  -117.119389c -6.83  -4.28c
iter:  30 10:36:53  -117.119549c -7.17  -4.13c
iter:  31 10:37:37  -117.119515c -7.42c -4.32c

Converged after 31 iterations.

Dipole moment: (-5.397271, -0.121124, 0.074496) |e|*Ang

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

Kinetic:       -183.409860
Potential:      +14.225289
External:        +0.000000
XC:             +56.022852
Entropy (-ST):   -2.196333
Local:           -2.859630
--------------------------
Free energy:   -118.217681
Extrapolated:  -117.119515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34596    1.42492
  0   304     -0.31551    1.29259
  0   305     -0.30364    1.23746
  0   306     -0.26623    1.05496

  1   303     -0.30571    1.24719
  1   304     -0.27935    1.12002
  1   305     -0.26432    1.04541
  1   306     -0.24827    0.96521


Fermi level: -0.25523

No gap

Forces in eV/Ang:
  0 Pd   -0.03815    0.08989    0.04871
  1 Pd   -0.06997    0.20187    0.05734
  2 Pd   -0.00765    0.01560   -0.32521
  3 Au   -0.21576    0.01400    0.08175
  4 Pd    0.15356   -0.13875    0.01604
  5 Pd    0.01066    0.00607   -0.01387
  6 Pd    0.33649   -0.15927    0.32020
  7 Pd   -0.12002   -0.11215    0.21079
  8 Pd    0.09539    0.00123   -0.10423
  9 Pd   -0.11198   -0.11797    0.08823
 10 Pd    0.09817   -0.09101    0.15733
 11 Pd   -0.07991   -0.22890    0.07076
 12 Pd    0.03300   -0.01172   -0.04267
 13 Pd    0.10213   -0.00705   -0.23106
 14 Au    0.36540    0.18450   -0.18356
 15 Pd    0.13616   -0.01866    0.16700
 16 Pd    0.18995    0.15979    0.17710
 17 Pd   -0.01329    0.10297    0.13651
 18 Pd   -0.01914   -0.00124    0.12979
 19 Pd    0.01523    0.14063   -0.07911
 20 Au    0.00631   -0.00845   -0.59675
 21 Au    0.05300    0.12619   -0.48847
 22 Pd    0.09824    0.08071    0.16564
 23 Pd   -0.00946    0.29663   -0.09523
 24 Pd    0.16157    0.03587    0.00129
 25 Pd   -0.13739   -0.26675   -0.10574
 26 Au   -0.01684   -0.19133   -0.55107
 27 Au   -0.49567   -0.03066    0.27642
 28 Au    0.17720   -0.32615    0.30776
 29 Pd   -0.09446   -0.13466    0.00951
 30 Pd    0.12631   -0.03210    0.18930
 31 Pd   -0.11253   -0.07995    0.18877
 32 Au    0.12005   -0.11988   -0.33720
 33 Pd   -0.02623   -0.29084    0.19001
 34 Pd   -0.09498   -0.04555   -0.22013
 35 Pd   -0.27332    0.27146   -0.25425
 36 Pd   -0.14874    0.15546   -0.25727
 37 Pd   -0.20808    0.03511    0.04960
 38 Au    0.01268    0.34095    0.57389
 39 Pd    0.02380    0.12323    0.24525
 40 Pd   -0.01058    0.03119    0.01546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984395    0.008989   10.004871    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986659    2.025635   10.005734    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987445    2.007007   11.972926    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.972081    0.001400   12.013623    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003565   -0.013875   14.012498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994723    2.006055   14.009508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.021858    1.989520   16.048362    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981655   -0.011215   16.037422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997748    0.000123   18.011366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982459    1.993650   18.030613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998026    4.001794   10.015733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985665    5.993452   10.007076    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991509    6.015170   12.001181    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003869    4.010190   11.982341    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.024749    4.029344   13.992538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007272    6.014477   14.027594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007205    6.032321   16.034052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992327    4.021192   16.029993    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986295    4.010771   18.034769    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995180    6.030405   18.013879    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994288    4.010049   19.967562    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.004404    0.012619    9.951153    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.992586    2.013518   10.016564    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998158    2.035110   11.995924    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998919    0.003587   12.005577    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985364   -0.026675   14.000321    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981078    1.986314   13.955787    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.949537    2.002382   16.043985    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.000482   -0.032615   16.047118    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989658   -0.013466   18.022740    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995392    2.002237   18.040719    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987851    4.002899   10.018877    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994766    6.004355    9.966280    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996481    5.987258   12.024448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973263    4.006340   11.983435    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971772    4.038041   13.985470    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967888    6.031888   13.985168    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978296    6.019854   16.021302    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984029    4.044990   16.073731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.001484    4.023218   18.046314    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981704    6.019461   18.023335    ( 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 10:39:02  -123.495923  -1.42
iter:   2 10:39:50  -146.019754  -1.37  -1.83
iter:   3 10:40:36  -120.025562  -1.76  -1.51
iter:   4 10:41:24  -117.858247  -2.37  -2.04
iter:   5 10:42:12  -117.644334  -2.94  -2.35
iter:   6 10:43:00  -117.654727c -3.14  -2.36
iter:   7 10:43:49  -117.346976  -3.10  -2.41
iter:   8 10:44:34  -117.323180  -3.99  -2.77
iter:   9 10:45:20  -117.314585c -3.94  -2.87
iter:  10 10:46:07  -117.310672c -4.41  -3.00
iter:  11 10:46:55  -117.310762c -4.77  -3.08
iter:  12 10:47:42  -117.312943c -4.64  -3.13
iter:  13 10:48:30  -117.307181c -4.93  -3.16
iter:  14 10:49:18  -117.307711c -5.16  -3.34
iter:  15 10:50:07  -117.307348c -5.16  -3.46
iter:  16 10:50:53  -117.307060c -5.20  -3.62
iter:  17 10:51:38  -117.306417c -5.62  -3.65
iter:  18 10:52:26  -117.306179c -5.63  -3.70
iter:  19 10:53:09  -117.306951c -6.08  -3.75
iter:  20 10:53:51  -117.306248c -6.29  -3.71
iter:  21 10:54:34  -117.306209c -6.13  -3.93
iter:  22 10:55:18  -117.306181c -6.35  -4.04c
iter:  23 10:56:11  -117.306293c -6.31  -4.14c
iter:  24 10:57:05  -117.306226c -6.74  -4.22c
iter:  25 10:57:59  -117.306078c -6.53  -4.40c
iter:  26 10:58:54  -117.306163c -6.98  -3.92
iter:  27 10:59:50  -117.306143c -7.27  -4.69c
iter:  28 11:00:47  -117.306127c -7.47c -4.79c

Converged after 28 iterations.

Dipole moment: (-6.071227, 3.145469, 0.079275) |e|*Ang

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

Kinetic:       -189.546874
Potential:      +19.671377
External:        +0.000000
XC:             +56.543286
Entropy (-ST):   -2.211048
Local:           -2.868392
--------------------------
Free energy:   -118.411651
Extrapolated:  -117.306127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34298    1.40826
  0   304     -0.31591    1.28967
  0   305     -0.29911    1.21099
  0   306     -0.26017    1.01948

  1   303     -0.31034    1.26394
  1   304     -0.28186    1.12727
  1   305     -0.26245    1.03088
  1   306     -0.24572    0.94730


Fermi level: -0.25627

No gap

Forces in eV/Ang:
  0 Pd   -0.01074    0.00846   -0.03932
  1 Pd    0.00182    0.03777   -0.02308
  2 Pd    0.05750    0.05545   -0.05246
  3 Au    0.12471   -0.00668   -0.13857
  4 Pd    0.02346   -0.02173    0.08447
  5 Pd    0.00057   -0.01115   -0.02888
  6 Pd   -0.07622    0.06509   -0.05216
  7 Pd   -0.00153   -0.04287    0.04169
  8 Pd    0.06616   -0.01620    0.13203
  9 Pd   -0.06917   -0.12591    0.16699
 10 Pd    0.04759   -0.01736    0.02434
 11 Pd    0.00713   -0.04134    0.04192
 12 Pd   -0.02664   -0.01966   -0.06237
 13 Pd   -0.03219   -0.00345   -0.06933
 14 Au   -0.11798   -0.03534    0.07639
 15 Pd    0.00576    0.03913    0.05010
 16 Pd    0.06205   -0.06406    0.01395
 17 Pd   -0.03339    0.04239    0.12984
 18 Pd   -0.04554    0.02152    0.09232
 19 Pd    0.00824    0.11067    0.03308
 20 Au   -0.00637    0.01159   -0.26512
 21 Au   -0.01277    0.00295   -0.11272
 22 Pd    0.02351    0.02423    0.02683
 23 Pd   -0.10930   -0.07794   -0.09152
 24 Pd   -0.05912   -0.13179   -0.20639
 25 Pd   -0.01364    0.02692    0.02050
 26 Au   -0.02247    0.10579    0.30401
 27 Au    0.17902    0.01807   -0.05937
 28 Au   -0.08683    0.15458   -0.07714
 29 Pd   -0.02836   -0.07508    0.06648
 30 Pd    0.02125   -0.05639    0.04989
 31 Pd   -0.04138    0.00401   -0.01305
 32 Au    0.00400   -0.01834   -0.17852
 33 Pd    0.00429    0.09923   -0.18998
 34 Pd    0.06330    0.07679   -0.05014
 35 Pd    0.04694   -0.05825    0.13725
 36 Pd    0.02628   -0.05598   -0.01818
 37 Pd   -0.04207   -0.00227    0.02940
 38 Au    0.01167   -0.15562   -0.16729
 39 Pd    0.07313    0.06207    0.14243
 40 Pd   -0.01395    0.06998    0.21910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982746    0.011302   10.002025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985643    2.032581   10.004552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992682    2.012447   11.962520    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.980065    0.001014   12.002074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008356   -0.018253   14.020655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994956    2.005117   14.006578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.020444    1.992898   16.048918    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979478   -0.017116   16.044884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.005540   -0.001369   18.021924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974106    1.979899   18.047694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004131    3.998632   10.020670    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984977    5.985716   10.012187    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989582    6.013137   11.994636    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002595    4.009748   11.971955    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.019928    4.029171   13.996559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010117    6.017813   14.035100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.016214    6.029048   16.038355    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988986    4.026893   16.044425    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981721    4.012758   18.045585    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996206    6.043118   18.015627    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993800    4.010988   19.932706    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.004110    0.015033    9.932356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996444    2.017147   10.021874    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987795    2.032861   11.985769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996138   -0.008106   11.986334    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981763   -0.028682   14.000443    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.978695    1.992947   13.974827    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.957850    2.003549   16.043126    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.995379   -0.023712   16.045131    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985410   -0.022756   18.029106    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999516    1.996429   18.048583    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982082    4.001919   10.020858    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.997174    6.000612    9.943904    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996438    5.991592   12.009934    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.977563    4.012736   11.975026    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971524    4.037203   13.993974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967822    6.029297   13.979112    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.970844    6.020236   16.024887    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985333    4.036241   16.067839    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008714    4.031099   18.063764    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980222    6.026521   18.044048    ( 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 11:02:10  -118.541326  -2.27
iter:   2 11:03:06  -118.749888  -2.24  -2.15
iter:   3 11:04:17  -119.304003  -2.61  -2.22
iter:   4 11:05:28  -117.399810  -3.18  -2.08
iter:   5 11:06:33  -117.365742  -4.23  -2.84
iter:   6 11:07:37  -117.359775c -4.20  -3.07
iter:   7 11:08:39  -117.357599c -4.76  -3.08
iter:   8 11:09:41  -117.353774c -4.65  -3.26
iter:   9 11:10:44  -117.352712c -5.10  -3.40
iter:  10 11:11:45  -117.355162c -5.50  -3.52
iter:  11 11:12:41  -117.352814c -5.35  -3.45
iter:  12 11:13:23  -117.352918c -5.93  -3.75
iter:  13 11:14:14  -117.352635c -5.92  -3.83
iter:  14 11:15:00  -117.352772c -6.30  -4.04c
iter:  15 11:15:46  -117.352560c -6.24  -4.09c
iter:  16 11:16:36  -117.352371c -6.61  -4.33c
iter:  17 11:17:23  -117.352563c -7.04  -4.10c
iter:  18 11:18:10  -117.352530c -7.30  -4.44c
iter:  19 11:18:59  -117.352518c -7.24  -4.59c
iter:  20 11:19:46  -117.352510c -7.71c -4.71c

Converged after 20 iterations.

Dipole moment: (-6.159855, 4.147661, 0.079617) |e|*Ang

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

Kinetic:       -191.999582
Potential:      +21.649656
External:        +0.000000
XC:             +56.973230
Entropy (-ST):   -2.210400
Local:           -2.870613
--------------------------
Free energy:   -118.457710
Extrapolated:  -117.352510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34482    1.40559
  0   304     -0.31812    1.28841
  0   305     -0.30152    1.21066
  0   306     -0.26270    1.01972

  1   303     -0.31278    1.26374
  1   304     -0.28515    1.13124
  1   305     -0.26451    1.02876
  1   306     -0.24346    0.92367


Fermi level: -0.25875

No gap

Forces in eV/Ang:
  0 Pd    0.01093   -0.00701   -0.04344
  1 Pd    0.00918   -0.00943   -0.07708
  2 Pd   -0.02033   -0.02663    0.09136
  3 Au    0.03924   -0.02268   -0.07159
  4 Pd   -0.01760    0.01723   -0.02449
  5 Pd   -0.00642    0.00238    0.00540
  6 Pd   -0.01443    0.03075   -0.00217
  7 Pd    0.02924    0.06894    0.00856
  8 Pd   -0.01139   -0.01904    0.08240
  9 Pd    0.00179   -0.11970    0.03013
 10 Pd    0.00989    0.01335   -0.04759
 11 Pd    0.00450    0.00366   -0.01497
 12 Pd   -0.00002    0.01608   -0.01686
 13 Pd   -0.01531    0.02894    0.08429
 14 Au   -0.02543   -0.01908    0.01715
 15 Pd   -0.01135   -0.01035   -0.04669
 16 Pd   -0.08779   -0.03184    0.04448
 17 Pd    0.00583   -0.05525    0.11163
 18 Pd   -0.11495    0.02098    0.00857
 19 Pd    0.00059    0.08152    0.05723
 20 Au   -0.01181    0.02917   -0.05232
 21 Au   -0.00902   -0.00160   -0.10317
 22 Pd   -0.00465    0.01753    0.00583
 23 Pd    0.02681   -0.06372    0.00778
 24 Pd   -0.04204    0.00164   -0.04449
 25 Pd    0.02643    0.03910   -0.01400
 26 Au   -0.00006   -0.00528   -0.01190
 27 Au   -0.00014    0.01986    0.06999
 28 Au   -0.01670   -0.00649   -0.00141
 29 Pd    0.00243   -0.01560    0.04818
 30 Pd    0.00578   -0.04001    0.04180
 31 Pd    0.00355    0.01115   -0.04723
 32 Au   -0.00296   -0.02451   -0.15381
 33 Pd    0.01535    0.05441   -0.10814
 34 Pd   -0.00005    0.01434    0.01521
 35 Pd    0.01208   -0.02347    0.03052
 36 Pd    0.00633   -0.01321    0.02477
 37 Pd    0.07823   -0.02230    0.04115
 38 Au   -0.00352    0.01408    0.00232
 39 Pd    0.13037    0.01602    0.00813
 40 Pd    0.00672    0.03814    0.06832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983294    0.011778    9.995593    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986060    2.035153    9.994530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992133    2.011290   11.968411    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.987169   -0.001965   11.988751    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008785   -0.018492   14.020855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994283    2.005078   14.006032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.019727    1.997368   16.050467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981743   -0.011226   16.050003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007664   -0.004386   18.036120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970449    1.958558   18.058778    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008315    3.998622   10.017349    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984877    5.981958   10.012664    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988977    6.014322   11.989667    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000646    4.013231   11.977423    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.016595    4.027592   13.999427    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010482    6.017726   14.032964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009545    6.024483   16.046632    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988335    4.022625   16.065101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965132    4.016221   18.051633    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996767    6.059286   18.023231    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992130    4.015042   19.909168    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003107    0.016422    9.909259    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.997878    2.021233   10.025562    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987047    2.025319   11.982244    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990475   -0.012369   11.973006    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983015   -0.025826   13.998174    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.977655    1.993953   13.978122    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.958655    2.006395   16.053104    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.992106   -0.022633   16.045703    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983557   -0.029118   18.037837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002528    1.988851   18.057996    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979676    4.002552   10.016563    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.998356    5.995393    9.913679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998248    5.998805   11.991310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978791    4.016883   11.972518    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971597    4.035235   13.999978    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967858    6.027359   13.978575    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976821    6.017718   16.031815    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985466    4.036266   16.068667    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028350    4.036898   18.072974    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980437    6.034355   18.061087    ( 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 11:20:59  -118.336479  -2.36
iter:   2 11:21:46  -121.297172  -2.20  -2.19
iter:   3 11:22:34  -118.872401  -2.46  -1.98
iter:   4 11:23:22  -117.446078  -3.26  -2.15
iter:   5 11:24:11  -117.389792  -3.95  -2.87
iter:   6 11:25:00  -117.384905c -4.58  -3.08
iter:   7 11:25:49  -117.380984c -4.54  -3.20
iter:   8 11:26:39  -117.380048c -4.97  -3.39
iter:   9 11:27:28  -117.380669c -5.42  -3.47
iter:  10 11:28:17  -117.379686c -5.55  -3.56
iter:  11 11:29:07  -117.380145c -5.67  -3.71
iter:  12 11:29:56  -117.379743c -6.06  -3.81
iter:  13 11:30:45  -117.379743c -6.29  -3.94
iter:  14 11:31:34  -117.379537c -6.08  -4.00c
iter:  15 11:32:23  -117.379341c -6.47  -4.18c
iter:  16 11:33:12  -117.379487c -6.94  -4.18c
iter:  17 11:34:00  -117.379330c -6.88  -4.26c
iter:  18 11:34:49  -117.379381c -6.77  -4.42c
iter:  19 11:35:37  -117.379340c -7.64c -4.58c

Converged after 19 iterations.

Dipole moment: (-5.981700, 4.372377, 0.077589) |e|*Ang

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

Kinetic:       -195.688577
Potential:      +24.669934
External:        +0.000000
XC:             +57.616220
Entropy (-ST):   -2.207128
Local:           -2.873352
--------------------------
Free energy:   -118.482904
Extrapolated:  -117.379340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34916    1.40279
  0   304     -0.32373    1.29116
  0   305     -0.30665    1.21119
  0   306     -0.26891    1.02572

  1   303     -0.31874    1.26819
  1   304     -0.29153    1.13794
  1   305     -0.26998    1.03108
  1   306     -0.24409    0.90197


Fermi level: -0.26376

No gap

Forces in eV/Ang:
  0 Pd    0.00385    0.00051   -0.02334
  1 Pd   -0.00391   -0.00147   -0.02927
  2 Pd    0.00154   -0.04164    0.04136
  3 Au   -0.01774    0.01431   -0.00535
  4 Pd   -0.00840    0.00063   -0.03662
  5 Pd    0.01226   -0.00531    0.01518
  6 Pd   -0.01335   -0.01810    0.03256
  7 Pd   -0.00056    0.00443   -0.04378
  8 Pd   -0.05520   -0.01124    0.02227
  9 Pd    0.01254   -0.03291    0.01286
 10 Pd   -0.00041    0.00007   -0.02915
 11 Pd   -0.00489   -0.00032   -0.05220
 12 Pd   -0.03083    0.02306   -0.01053
 13 Pd    0.01864   -0.01001    0.05430
 14 Au    0.02261    0.01660    0.02019
 15 Pd    0.00051   -0.00722    0.00650
 16 Pd   -0.02487    0.02484    0.01817
 17 Pd    0.00544   -0.01083    0.06446
 18 Pd   -0.06816    0.00111    0.00310
 19 Pd   -0.00473    0.02120    0.01495
 20 Au   -0.00685    0.01534    0.00751
 21 Au    0.00703    0.00470   -0.08096
 22 Pd   -0.00029    0.01280   -0.00589
 23 Pd    0.02638   -0.00167    0.00794
 24 Pd   -0.00753    0.00245   -0.00745
 25 Pd    0.00893    0.00352    0.00095
 26 Au   -0.01268   -0.03386   -0.05887
 27 Au   -0.01225    0.00474    0.06567
 28 Au    0.02313   -0.01704    0.02657
 29 Pd    0.03633    0.01540    0.03453
 30 Pd    0.00010   -0.03478    0.01833
 31 Pd    0.00360   -0.00775   -0.02302
 32 Au    0.00955   -0.01506   -0.07496
 33 Pd    0.04315   -0.00249   -0.01752
 34 Pd   -0.02635    0.01628    0.00909
 35 Pd   -0.00723    0.00972   -0.02238
 36 Pd   -0.01390    0.01637    0.00170
 37 Pd    0.01828   -0.00107    0.00997
 38 Au   -0.01255    0.01774    0.03150
 39 Pd    0.07193   -0.00589   -0.00207
 40 Pd    0.01329    0.03227    0.02081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983561    0.012654    9.989363    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985289    2.037655    9.986874    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993758    2.006166   11.973407    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.988813   -0.000716   11.980793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008998   -0.019726   14.017680    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996046    2.003974   14.007353    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017004    1.996857   16.056015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981670   -0.010614   16.046866    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002051   -0.007396   18.046633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.968915    1.943509   18.068862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011201    3.997715   10.013366    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983908    5.978621   10.006268    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983499    6.017600   11.984741    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002573    4.012538   11.984280    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017660    4.029619   14.004544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011477    6.017577   14.035543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006476    6.026035   16.052974    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988008    4.021426   16.085008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948678    4.017944   18.056959    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996496    6.070780   18.028181    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990466    4.018810   19.893589    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003813    0.018222    9.884914    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999353    2.025397   10.027223    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987845    2.022243   11.979509    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986890   -0.016628   11.962477    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983702   -0.025033   13.997740    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.974717    1.991013   13.975686    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.959523    2.008268   16.065687    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.993215   -0.022278   16.049311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987388   -0.031240   18.047454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004577    1.979686   18.065726    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977879    4.001262   10.012377    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.000842    5.990539    9.887185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005375    6.001762   11.979110    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976365    4.022431   11.970776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.970479    4.035887   14.000760    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965738    6.028545   13.976948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.979145    6.016955   16.036330    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983956    4.036371   16.071911    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047016    4.039911   18.080322    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982106    6.043575   18.075136    ( 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 11:36:51  -118.346851  -2.49
iter:   2 11:37:41  -126.410286  -2.03  -2.20
iter:   3 11:38:29  -118.018712  -2.39  -1.80
iter:   4 11:39:17  -117.460459  -3.14  -2.38
iter:   5 11:40:07  -117.414255  -3.77  -2.82
iter:   6 11:40:56  -117.400346c -4.65  -2.90
iter:   7 11:41:45  -117.396953c -4.83  -3.22
iter:   8 11:42:35  -117.392913c -4.70  -3.33
iter:   9 11:43:23  -117.392512c -5.33  -3.51
iter:  10 11:44:13  -117.393356c -5.66  -3.64
iter:  11 11:45:10  -117.392287c -5.86  -3.67
iter:  12 11:45:57  -117.392797c -5.84  -3.80
iter:  13 11:46:46  -117.392325c -6.18  -3.86
iter:  14 11:47:37  -117.392427c -6.52  -4.06c
iter:  15 11:48:27  -117.392149c -6.25  -4.07c
iter:  16 11:49:15  -117.391953c -6.57  -4.24c
iter:  17 11:50:06  -117.392051c -7.12  -4.20c
iter:  18 11:50:55  -117.391979c -7.15  -4.39c
iter:  19 11:51:41  -117.392058c -6.92  -4.49c
iter:  20 11:52:31  -117.392001c -7.81c -4.65c

Converged after 20 iterations.

Dipole moment: (-5.727983, 4.594819, 0.075219) |e|*Ang

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

Kinetic:       -199.213604
Potential:      +27.591286
External:        +0.000000
XC:             +58.224930
Entropy (-ST):   -2.203818
Local:           -2.892704
--------------------------
Free energy:   -118.493910
Extrapolated:  -117.392001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35356    1.40073
  0   304     -0.32994    1.29716
  0   305     -0.31207    1.21372
  0   306     -0.27426    1.02798

  1   303     -0.32446    1.27199
  1   304     -0.29816    1.14643
  1   305     -0.27661    1.03973
  1   306     -0.24520    0.88325


Fermi level: -0.26866

No gap

Forces in eV/Ang:
  0 Pd   -0.00193    0.00081   -0.01500
  1 Pd   -0.00050   -0.00542    0.00236
  2 Pd   -0.01016    0.00480    0.01157
  3 Au    0.00837   -0.01960    0.00444
  4 Pd   -0.01375   -0.00220   -0.02318
  5 Pd    0.01250    0.00572    0.04040
  6 Pd    0.00723   -0.01651    0.01837
  7 Pd   -0.00172    0.00506   -0.00714
  8 Pd   -0.02720   -0.00259    0.00417
  9 Pd    0.00543    0.00241   -0.00921
 10 Pd   -0.00404   -0.00576    0.01008
 11 Pd    0.00153    0.00499   -0.02138
 12 Pd   -0.00032   -0.00609   -0.00777
 13 Pd    0.00143    0.00820    0.00782
 14 Au    0.01464    0.00719    0.01087
 15 Pd    0.00354   -0.00579   -0.00982
 16 Pd   -0.00820    0.01502    0.00125
 17 Pd    0.00227   -0.00728    0.02098
 18 Pd   -0.02028   -0.00614    0.00659
 19 Pd   -0.00109   -0.00300   -0.00345
 20 Au   -0.00088    0.00679    0.02845
 21 Au    0.00499    0.00136   -0.02503
 22 Pd    0.00170    0.00305   -0.00694
 23 Pd    0.01625   -0.00159   -0.00774
 24 Pd   -0.00766    0.01270   -0.00662
 25 Pd   -0.00004   -0.00734   -0.00238
 26 Au    0.00023   -0.01219   -0.04509
 27 Au   -0.02427   -0.00836    0.01893
 28 Au    0.00815   -0.02135   -0.00531
 29 Pd    0.02116    0.01861    0.01533
 30 Pd   -0.00352   -0.01083    0.02020
 31 Pd    0.00254   -0.00625   -0.01212
 32 Au    0.00465   -0.00285   -0.02089
 33 Pd   -0.00605    0.00534    0.00163
 34 Pd    0.00646   -0.00688    0.00666
 35 Pd   -0.00498    0.00766   -0.00460
 36 Pd   -0.00655    0.01437    0.01571
 37 Pd    0.00676    0.00907    0.01115
 38 Au   -0.00098    0.02352    0.00636
 39 Pd    0.01227   -0.00444    0.01140
 40 Pd    0.00826    0.00593   -0.01003

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.163    22.163   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.667    80.667   1.3% ||
Hamiltonian:                                13.184     0.081   0.0% |
 Atomic:                                     3.326     2.666   0.0% |
  XC Correction:                             0.660     0.660   0.0% |
 Calculate atomic Hamiltonians:              6.297     6.297   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.421     3.421   0.1% |
LCAO initialization:                       120.793     0.546   0.0% |
 LCAO eigensolver:                          11.848     0.002   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           0.780     0.780   0.0% |
  Potential matrix:                         10.805    10.805   0.2% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             106.390   106.390   1.8% ||
 Set positions (LCAO WFS):                   2.008     0.400   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.172     1.172   0.0% |
  ST tci:                                    0.316     0.316   0.0% |
  mktci:                                     0.118     0.118   0.0% |
PWDescriptor:                                0.767     0.767   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5771.743   480.810   8.0% |--|
 Davidson:                                4540.845   821.305  13.6% |----|
  Apply H:                                 446.249   434.882   7.2% |--|
   HMM T:                                   11.366    11.366   0.2% |
  Subspace diag:                           764.654     0.033   0.0% |
   calc_h_matrix:                          567.346   130.168   2.2% ||
    Apply H:                               437.178   425.314   7.0% |--|
     HMM T:                                 11.864    11.864   0.2% |
   diagonalize:                             15.297    15.297   0.3% |
   rotate_psi:                             181.978   181.978   3.0% ||
  calc. matrices:                         1648.602   778.598  12.9% |----|
   Apply H:                                870.004   847.752  14.0% |-----|
    HMM T:                                  22.252    22.252   0.4% |
  diagonalize:                             507.138   507.138   8.4% |--|
  rotate_psi:                              352.898   352.898   5.8% |-|
 Density:                                  472.161     0.007   0.0% |
  Atomic density matrices:                   2.306     2.306   0.0% |
  Mix:                                     170.347   170.347   2.8% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          299.394   299.388   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              262.392     1.483   0.0% |
  Atomic:                                   67.183    52.934   0.9% |
   XC Correction:                           14.249    14.249   0.2% |
  Calculate atomic Hamiltonians:           124.045   124.045   2.1% ||
  Communicate:                               0.233     0.233   0.0% |
  Poisson:                                   0.881     0.881   0.0% |
  XC 3D grid:                               68.567    68.567   1.1% |
 Orthonormalize:                            15.536     0.002   0.0% |
  calc_s_matrix:                             2.650     2.650   0.0% |
  inverse-cholesky:                          0.478     0.478   0.0% |
  projections:                               8.567     8.567   0.1% |
  rotate_psi_s:                              3.838     3.838   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.791    34.791   0.6% |
-------------------------------------------------------------------
Total:                                              6044.143 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:52:47 2023
