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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 10:02:00 2023
Arch:   x86_64
Pid:    68499
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.12 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:04:11  -154.354617
iter:   2 10:05:01  -144.745311  -1.24  -1.20
iter:   3 10:05:48  -145.229373  -1.55  -1.27
iter:   4 10:06:38  -161.454510  -1.04  -1.27
iter:   5 10:07:26  -146.456697  -0.51  -1.24
iter:   6 10:08:15  -131.339963  -1.65  -1.63
iter:   7 10:09:02  -120.983741  -1.50  -1.75
iter:   8 10:09:49  -119.957370  -2.07  -1.81
iter:   9 10:10:44  -119.896067  -2.07  -1.92
iter:  10 10:11:33  -118.864679  -2.91  -2.04
iter:  11 10:12:22  -118.689438  -2.87  -2.11
iter:  12 10:13:09  -118.498637  -3.06  -2.16
iter:  13 10:13:58  -118.384498c -2.90  -2.19
iter:  14 10:14:43  -118.372028c -3.18  -2.24
iter:  15 10:15:31  -118.496351c -3.48  -2.30
iter:  16 10:16:18  -118.305902c -3.32  -2.25
iter:  17 10:17:05  -118.299133c -3.81  -2.42
iter:  18 10:17:53  -118.283844c -3.69  -2.51
iter:  19 10:18:42  -118.269593c -3.78  -2.70
iter:  20 10:19:29  -118.257005c -4.30  -2.94
iter:  21 10:20:17  -118.261361c -4.20  -3.10
iter:  22 10:21:04  -118.253259c -4.81  -3.15
iter:  23 10:21:52  -118.252019c -4.94  -3.31
iter:  24 10:22:41  -118.250982c -5.06  -3.48
iter:  25 10:23:28  -118.250766c -5.57  -3.61
iter:  26 10:24:17  -118.250756c -6.03  -3.67
iter:  27 10:25:05  -118.250503c -5.77  -3.75
iter:  28 10:25:54  -118.250641c -6.45  -3.77
iter:  29 10:26:43  -118.250482c -6.67  -3.98
iter:  30 10:27:30  -118.250570c -6.39  -4.07c
iter:  31 10:28:18  -118.250647c -6.93  -4.23c
iter:  32 10:29:07  -118.250633c -7.27  -4.47c
iter:  33 10:29:55  -118.250678c -7.38  -4.52c
iter:  34 10:30:43  -118.250654c -8.02c -4.78c

Converged after 34 iterations.

Dipole moment: (-3.978418, -0.013566, 0.032581) |e|*Ang

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

Kinetic:       -197.348253
Potential:      +21.049291
External:        +0.000000
XC:             +62.239497
Entropy (-ST):   -2.298903
Local:           -3.041738
--------------------------
Free energy:   -119.400106
Extrapolated:  -118.250654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34210    1.31870
  0   307     -0.32452    1.23768
  0   308     -0.30950    1.16566
  0   309     -0.27992    1.01928

  1   306     -0.32392    1.23483
  1   307     -0.29716    1.10509
  1   308     -0.28943    1.06673
  1   309     -0.21083    0.68494


Fermi level: -0.27606

No gap

Forces in eV/Ang:
  0 Pd    0.04901   -0.04754   -0.07920
  1 Pd    0.14539   -0.00751    0.11329
  2 Au    0.15425    0.15904   -0.11768
  3 Pd   -0.00865    0.16493    0.05239
  4 Pd    0.14239   -0.13133    0.25581
  5 Pd    0.12911    0.00783    0.12093
  6 Pd    0.11160   -0.16447   -0.23270
  7 Pd   -0.16418    0.00455    0.04946
  8 Pd    0.08296   -0.10426   -0.21474
  9 Pd    0.03273   -0.15752    0.02868
 10 Pd   -0.09458    0.04439    0.06425
 11 Au   -0.18702    0.01715   -0.47156
 12 Pd   -0.04179   -0.11141    0.05194
 13 Pd   -0.00260   -0.16378    0.01083
 14 Pd    0.02057    0.14049    0.13526
 15 Pd   -0.14124   -0.01279    0.15787
 16 Pd   -0.03955    0.17243   -0.10659
 17 Pd    0.15779   -0.00337   -0.21590
 18 Au   -0.18952    0.12637    0.42653
 19 Pd    0.02370    0.16020    0.01157
 20 Au    0.11207   -0.01082   -0.46381
 21 Pd   -0.04687    0.21637   -0.07952
 22 Pd   -0.13019    0.13074   -0.02533
 23 Pd   -0.11383    0.11273   -0.06118
 24 Au    0.00443    0.00768   -0.14007
 25 Pd   -0.13614    0.13676    0.27583
 26 Pd   -0.13984    0.13635    0.20964
 27 Pd   -0.11719    0.11278   -0.24128
 28 Pd    0.15007   -0.14519   -0.17530
 29 Au   -0.10212   -0.11334    0.30413
 30 Au   -0.02209   -0.02509    0.32296
 31 Pd    0.09233   -0.22753    0.05423
 32 Pd    0.13720   -0.13752   -0.03236
 33 Au    0.05547   -0.16294    0.06059
 34 Pd    0.00716   -0.00044   -0.06402
 35 Pd    0.00530   -0.12925    0.11343
 36 Pd    0.12129   -0.13185    0.25064
 37 Pd    0.03923   -0.12669   -0.10867
 38 Pd   -0.11383    0.14833   -0.07304
 39 Pd    0.04479    0.08987   -0.00526
 40 Pd   -0.01742    0.02580   -0.16913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993110   -0.004754    9.992080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008196    2.004697   10.011329    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003634    2.021352   11.993680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992791    0.016493   12.010686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002448   -0.013133   14.036476    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006567    2.006231   14.022988    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999369    1.989000   15.993073    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977238    0.000455   16.021288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996505   -0.010426   18.000315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996930    1.989696   18.024657    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.978751    4.015334   10.006425    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974955    6.018057    9.952844    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984030    6.005201   12.010641    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993397    3.994516   12.006531    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990266    4.024943   14.024421    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979532    6.015063   14.026682    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984254    6.033585   16.005683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009435    4.010558   15.994752    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.969257    4.023532   18.064442    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996026    6.032362   18.022947    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004863    4.009813   19.980856    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994417    0.021637    9.992048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969743    2.018522    9.997467    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987721    2.016721   11.999329    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983205    0.000768   11.991440    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985489    0.013676   14.038477    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968778    2.019082   14.031859    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987384    2.016725   15.992214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997769   -0.014519   15.998812    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988892   -0.011334   18.052202    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980553    2.002938   18.054086    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.008336    3.988142   10.005423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996481    6.002590    9.996764    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.004650    6.000048   12.011506    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983478    4.010851   11.999045    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999633    3.997970   14.022238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994891    6.003157   14.035959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003027    6.003674   16.005475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971379    4.025727   16.009038    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.003583    4.019882   18.021263    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981020    6.018922   18.004876    ( 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 10:32:00  -120.118912  -1.82
iter:   2 10:33:08  -132.233288  -1.89  -2.11
iter:   3 10:34:00  -118.754257  -2.40  -1.66
iter:   4 10:34:50  -118.808990  -2.80  -2.40
iter:   5 10:35:37  -118.446979  -3.53  -2.37
iter:   6 10:36:28  -118.401721  -3.69  -2.71
iter:   7 10:37:18  -118.386340c -3.64  -2.89
iter:   8 10:38:04  -118.385563c -4.28  -3.09
iter:   9 10:38:52  -118.384947c -4.89  -3.16
iter:  10 10:39:40  -118.385909c -5.01  -3.18
iter:  11 10:40:30  -118.383036c -4.85  -3.22
iter:  12 10:41:20  -118.382902c -5.12  -3.36
iter:  13 10:42:09  -118.382626c -5.59  -3.52
iter:  14 10:43:02  -118.382139c -5.66  -3.58
iter:  15 10:43:51  -118.381715c -5.60  -3.78
iter:  16 10:44:43  -118.382227c -5.70  -3.89
iter:  17 10:45:27  -118.381618c -6.44  -3.89
iter:  18 10:46:17  -118.381811c -6.64  -4.09c
iter:  19 10:47:00  -118.381682c -6.82  -4.11c
iter:  20 10:47:46  -118.381730c -6.85  -4.25c
iter:  21 10:48:32  -118.381691c -7.05  -4.34c
iter:  22 10:49:25  -118.381748c -7.25  -4.49c
iter:  23 10:50:13  -118.381669c -7.22  -4.52c
iter:  24 10:51:03  -118.381726c -7.72c -4.67c

Converged after 24 iterations.

Dipole moment: (-4.237241, 0.025313, 0.034746) |e|*Ang

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

Kinetic:       -202.028772
Potential:      +25.050626
External:        +0.000000
XC:             +62.807381
Entropy (-ST):   -2.299063
Local:           -3.061430
--------------------------
Free energy:   -119.531258
Extrapolated:  -118.381726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34838    1.33469
  0   307     -0.32470    1.22573
  0   308     -0.30744    1.14242
  0   309     -0.27909    1.00162

  1   306     -0.32368    1.22089
  1   307     -0.30264    1.11882
  1   308     -0.28743    1.04332
  1   309     -0.21104    0.67376


Fermi level: -0.27876

No gap

Forces in eV/Ang:
  0 Pd    0.02905   -0.00568   -0.02183
  1 Pd    0.07369   -0.00049   -0.01345
  2 Au   -0.07236   -0.03439    0.09235
  3 Pd    0.02129   -0.08382    0.01893
  4 Pd    0.00572    0.03544   -0.12008
  5 Pd   -0.02471    0.00355   -0.00904
  6 Pd   -0.02741    0.10799    0.04187
  7 Pd    0.07274   -0.01693    0.09601
  8 Pd   -0.00067   -0.03466   -0.09801
  9 Pd   -0.00784   -0.06810   -0.05996
 10 Pd   -0.03225    0.03137   -0.01088
 11 Au   -0.01218   -0.00125   -0.16817
 12 Pd    0.05497    0.00126    0.02781
 13 Pd    0.02812    0.09399   -0.01761
 14 Pd    0.01063   -0.01563    0.06470
 15 Pd    0.02426   -0.00075   -0.02966
 16 Pd    0.04831   -0.10439    0.10137
 17 Pd   -0.07898    0.01779    0.09671
 18 Au   -0.13561    0.03636    0.03917
 19 Pd   -0.01332    0.06480   -0.07199
 20 Au    0.12937   -0.01460   -0.24357
 21 Pd   -0.05353    0.04342   -0.00311
 22 Pd   -0.04085    0.05942   -0.01783
 23 Pd    0.02975   -0.00595    0.07031
 24 Au    0.01122    0.04500    0.07821
 25 Pd   -0.01222   -0.03339    0.03392
 26 Pd    0.03726    0.00512   -0.02922
 27 Pd    0.03329   -0.05401    0.15086
 28 Pd   -0.08217    0.06155    0.04103
 29 Au    0.02087   -0.01756    0.06403
 30 Au   -0.03542   -0.06208    0.03353
 31 Pd    0.00532   -0.05932    0.00290
 32 Pd    0.04460   -0.06788   -0.02414
 33 Au   -0.10165    0.02365   -0.00248
 34 Pd    0.01679   -0.03868    0.07014
 35 Pd    0.00257    0.01710   -0.06606
 36 Pd   -0.02021    0.00125   -0.03508
 37 Pd   -0.04083    0.04423   -0.01308
 38 Pd    0.06350   -0.06143    0.13609
 39 Pd    0.07078    0.03020   -0.06609
 40 Pd   -0.03103    0.05677   -0.10080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997006   -0.006227    9.988360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.018473    2.004506   10.012068    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999098    2.020799   12.000951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994814    0.010981   12.013608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005698   -0.011954   14.028944    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006448    2.006741   14.024323    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998645    1.997001   15.993015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981628   -0.001197   16.032062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997988   -0.015931   17.986245    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996738    1.979764   18.019044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973674    4.019382   10.006510    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970207    6.018250    9.926774    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988887    6.003247   12.014465    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996233    4.001094   12.004927    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991741    4.025968   14.033587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979379    6.014747   14.026593    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988470    6.026103   16.014088    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004285    4.012319   16.000634    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.951802    4.029625   18.076438    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995103    6.042005   18.015779    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.020230    4.008113   19.947196    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988049    0.030139    9.990242    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963118    2.027062    9.995164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988643    2.018219   12.005396    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984439    0.005527   11.996842    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981689    0.012809   14.047116    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969984    2.022157   14.032784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988607    2.013295   16.003175    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992148   -0.010921   15.999741    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.989123   -0.015256   18.064459    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.976507    1.996101   18.063566    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010609    3.977801   10.006735    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003623    5.993055    9.993683    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.995261    5.999426   12.012385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985335    4.006876   12.005042    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999996    3.997306   14.017583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995087    6.000819   14.037049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999572    6.005841   16.002101    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.975763    4.022201   16.021631    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011681    4.024661   18.014386    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.977511    6.025228   17.991373    ( 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 10:52:15  -120.025649  -2.54
iter:   2 10:53:00  -140.020574  -1.67  -2.10
iter:   3 10:53:50  -120.030821  -2.27  -1.57
iter:   4 10:54:44  -118.516546  -2.78  -2.20
iter:   5 10:55:37  -118.433179  -3.53  -2.80
iter:   6 10:56:30  -118.427092c -4.28  -3.11
iter:   7 10:57:20  -118.422176c -4.55  -3.18
iter:   8 10:58:11  -118.420724c -4.51  -3.28
iter:   9 10:59:04  -118.417994c -5.27  -3.36
iter:  10 10:59:58  -118.417482c -5.66  -3.57
iter:  11 11:00:54  -118.417168c -5.55  -3.70
iter:  12 11:01:45  -118.417316c -6.03  -3.74
iter:  13 11:02:39  -118.416994c -6.17  -3.90
iter:  14 11:03:30  -118.417024c -6.09  -3.87
iter:  15 11:04:22  -118.416937c -6.61  -4.23c
iter:  16 11:05:16  -118.417037c -6.62  -4.19c
iter:  17 11:06:08  -118.417064c -6.96  -4.44c
iter:  18 11:07:01  -118.416978c -7.29  -4.48c
iter:  19 11:07:54  -118.417068c -7.42c -4.51c

Converged after 19 iterations.

Dipole moment: (-4.381928, 0.065945, 0.033605) |e|*Ang

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

Kinetic:       -202.568643
Potential:      +25.449381
External:        +0.000000
XC:             +62.905036
Entropy (-ST):   -2.296353
Local:           -3.054665
--------------------------
Free energy:   -119.565245
Extrapolated:  -118.417068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35195    1.33986
  0   307     -0.32788    1.22942
  0   308     -0.30812    1.13399
  0   309     -0.27909    0.98967

  1   306     -0.32622    1.22155
  1   307     -0.30626    1.12483
  1   308     -0.28807    1.03453
  1   309     -0.21251    0.66962


Fermi level: -0.28116

No gap

Forces in eV/Ang:
  0 Pd    0.00214    0.02117    0.01897
  1 Pd   -0.00253    0.01006    0.01725
  2 Au    0.01111   -0.00546   -0.00144
  3 Pd    0.00784   -0.04425   -0.02435
  4 Pd   -0.00486    0.00878    0.00520
  5 Pd   -0.01031    0.00724    0.01118
  6 Pd   -0.02716    0.04087    0.06015
  7 Pd    0.02737    0.00525   -0.01882
  8 Pd   -0.03264    0.00092   -0.04173
  9 Pd   -0.03033   -0.02399   -0.04623
 10 Pd    0.00353   -0.01472    0.00563
 11 Au    0.02296   -0.01199   -0.09235
 12 Pd    0.02593    0.01200   -0.01075
 13 Pd   -0.02515    0.03985   -0.03798
 14 Pd    0.01003   -0.01194    0.01230
 15 Pd    0.01255   -0.00142    0.01444
 16 Pd    0.01192   -0.03118    0.00265
 17 Pd   -0.02707   -0.00534    0.09120
 18 Au   -0.06841   -0.00330    0.03922
 19 Pd   -0.00578    0.01209   -0.03348
 20 Au    0.10133   -0.00938   -0.13778
 21 Pd   -0.00690   -0.00884    0.02926
 22 Pd    0.00219    0.00761    0.00007
 23 Pd    0.01613   -0.03606    0.06993
 24 Au   -0.03760   -0.03388   -0.00109
 25 Pd    0.01133   -0.01833   -0.01926
 26 Pd    0.00859   -0.00933    0.01265
 27 Pd    0.02296   -0.01004    0.08025
 28 Pd   -0.02239    0.04765   -0.00027
 29 Au    0.02819   -0.01398    0.06829
 30 Au   -0.00816   -0.06072    0.03535
 31 Pd   -0.00839    0.01101    0.00050
 32 Pd   -0.00934   -0.01223    0.03848
 33 Au   -0.00408    0.05557   -0.07743
 34 Pd    0.00054    0.02114    0.05029
 35 Pd    0.00018    0.00795    0.02712
 36 Pd   -0.01637    0.01380   -0.01950
 37 Pd   -0.01935    0.00928   -0.01239
 38 Pd    0.00683   -0.04910    0.03662
 39 Pd    0.06966    0.02452   -0.07487
 40 Pd   -0.03626    0.06148   -0.03663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999709   -0.003993    9.988837    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.024453    2.005974   10.016530    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000610    2.021487   12.002695    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996922    0.003128   12.011575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008038   -0.011495   14.029288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006197    2.008248   14.028155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995165    2.005450   16.000128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986218   -0.001044   16.034501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994295   -0.019509   17.970499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992075    1.969474   18.009249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970830    4.019347   10.008210    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.969621    6.016578    9.894294    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994868    6.003024   12.015062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993396    4.008731   11.998114    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994293    4.026107   14.041361    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979730    6.014222   14.030730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991894    6.019568   16.017148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999322    4.012216   16.015736    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.930437    4.033338   18.093265    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994008    6.050252   18.007157    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.045119    4.005677   19.903907    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983460    0.035090    9.993275    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.958935    2.033731    9.993827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990388    2.014317   12.018895    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.978916    0.002266   11.997526    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980225    0.010995   14.051114    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970327    2.023617   14.037691    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991565    2.011382   16.018527    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987643   -0.003164   15.998101    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.992654   -0.020644   18.084741    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.973063    1.982759   18.077412    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011346    3.972231   10.008043    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006957    5.985098    9.998180    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.990928    6.006337   12.000842    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986358    4.008500   12.015266    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000253    3.996809   14.021184    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993902    6.000480   14.037255    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995279    6.006891   15.997278    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977577    4.014275   16.032546    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027287    4.031894   17.998945    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969780    6.038459   17.977246    ( 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 11:09:11  -119.728771  -2.48
iter:   2 11:10:05  -136.544133  -1.75  -2.14
iter:   3 11:10:58  -119.731485  -2.35  -1.61
iter:   4 11:11:52  -118.499150  -2.84  -2.25
iter:   5 11:12:46  -118.451661  -3.62  -2.90
iter:   6 11:13:41  -118.447464c -4.37  -3.13
iter:   7 11:14:33  -118.441635c -4.56  -3.18
iter:   8 11:15:18  -118.443663c -4.73  -3.39
iter:   9 11:16:04  -118.440190c -5.36  -3.36
iter:  10 11:16:50  -118.440129c -5.73  -3.62
iter:  11 11:17:37  -118.439763c -5.56  -3.71
iter:  12 11:18:23  -118.439665c -5.88  -3.69
iter:  13 11:19:09  -118.439562c -6.20  -3.93
iter:  14 11:19:56  -118.439585c -6.21  -4.00
iter:  15 11:20:43  -118.439558c -6.68  -4.28c
iter:  16 11:21:29  -118.439682c -6.67  -4.38c
iter:  17 11:22:14  -118.439516c -7.00  -4.36c
iter:  18 11:23:00  -118.439560c -7.33  -4.54c
iter:  19 11:23:46  -118.439508c -7.54c -4.67c

Converged after 19 iterations.

Dipole moment: (-4.504063, 0.349570, 0.031749) |e|*Ang

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

Kinetic:       -202.357942
Potential:      +25.230997
External:        +0.000000
XC:             +62.880250
Entropy (-ST):   -2.294477
Local:           -3.045575
--------------------------
Free energy:   -119.586747
Extrapolated:  -118.439508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35545    1.34357
  0   307     -0.33166    1.23468
  0   308     -0.30883    1.12434
  0   309     -0.27940    0.97787

  1   306     -0.32991    1.22643
  1   307     -0.30900    1.12522
  1   308     -0.28929    1.02728
  1   309     -0.21451    0.66663


Fermi level: -0.28383

No gap

Forces in eV/Ang:
  0 Pd   -0.00994    0.01555    0.03034
  1 Pd   -0.02013    0.00904    0.02046
  2 Au   -0.00066   -0.02383   -0.00291
  3 Pd   -0.02354   -0.00632   -0.01926
  4 Pd   -0.01729    0.01242    0.01611
  5 Pd   -0.00346    0.01309    0.01926
  6 Pd   -0.01829   -0.00162    0.03410
  7 Pd    0.01588    0.02033   -0.04542
  8 Pd   -0.02928    0.00903    0.00637
  9 Pd   -0.02179   -0.01707   -0.02172
 10 Pd    0.01275   -0.02074    0.00183
 11 Au    0.01906   -0.01012   -0.01839
 12 Pd    0.01255    0.02217   -0.02432
 13 Pd    0.00930    0.01812   -0.00733
 14 Pd    0.00640   -0.00995   -0.02016
 15 Pd    0.01996   -0.01921   -0.00790
 16 Pd   -0.03322   -0.00130   -0.03139
 17 Pd   -0.00610   -0.02019    0.04347
 18 Au   -0.02354   -0.00842    0.02265
 19 Pd   -0.00527    0.00118   -0.01559
 20 Au    0.06035   -0.00970   -0.00770
 21 Pd    0.00856   -0.00943   -0.00201
 22 Pd    0.01833   -0.01908    0.03563
 23 Pd   -0.00646    0.00389    0.02481
 24 Au    0.03353   -0.00161   -0.01203
 25 Pd    0.00822   -0.00086   -0.03015
 26 Pd    0.01311   -0.02061   -0.00295
 27 Pd    0.00095   -0.01795    0.00836
 28 Pd   -0.00777    0.01090   -0.02489
 29 Au   -0.01482    0.00116    0.03031
 30 Au    0.01033   -0.03161    0.04303
 31 Pd   -0.00846    0.02573    0.01235
 32 Pd   -0.01290    0.00871    0.02438
 33 Au   -0.01128   -0.02461   -0.02660
 34 Pd   -0.01060    0.01627    0.02178
 35 Pd   -0.02616    0.02137    0.02019
 36 Pd   -0.00600    0.00805    0.00152
 37 Pd    0.00987    0.02221   -0.00732
 38 Pd    0.00697   -0.00531   -0.03193
 39 Pd    0.06431    0.00637   -0.04812
 40 Pd   -0.00442    0.03350    0.00198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999741   -0.001680    9.992300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.025107    2.007498   10.020609    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000283    2.018537   12.003828    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994589   -0.000336   12.009067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006996   -0.009668   14.030550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005807    2.010466   14.032035    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991886    2.008414   16.006116    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990004    0.001451   16.030877    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989831   -0.020216   17.964939    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988041    1.962831   18.003068    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970884    4.017297   10.008951    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971005    6.014872    9.879051    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998763    6.005487   12.012650    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994463    4.013918   11.995248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996040    4.025146   14.042232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982305    6.011439   14.030821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988910    6.016763   16.014964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996626    4.009772   16.025925    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.918962    4.034288   18.102891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992908    6.054222   18.001792    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.061934    4.003486   19.886243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982370    0.036721    9.993315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959112    2.034373    9.997882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989951    2.014312   12.026408    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982343    0.002107   11.996830    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980165    0.010466   14.049824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972214    2.021882   14.038869    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992462    2.008054   16.024889    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984741    0.000587   15.994306    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.991409   -0.022577   18.096113    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.972914    1.974129   18.088517    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010885    3.972319   10.010309    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.007407    5.982575   10.001959    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986828    6.004353   11.994749    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985501    4.010390   12.021580    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996858    3.999299   14.024092    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992993    6.000922   14.038001    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995044    6.010352   15.994435    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979564    4.011253   16.032914    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041101    4.035399   17.987610    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966725    6.047227   17.971631    ( 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 11:24:56  -118.582108  -2.98
iter:   2 11:25:42  -120.978706  -2.79  -2.65
iter:   3 11:26:27  -118.457168  -3.17  -2.00
iter:   4 11:27:12  -118.458162  -4.06  -3.17
iter:   5 11:27:56  -118.448798c -4.96  -3.16
iter:   6 11:28:40  -118.447165c -5.04  -3.44
iter:   7 11:29:25  -118.446849c -5.30  -3.59
iter:   8 11:30:10  -118.446337c -5.72  -3.73
iter:   9 11:30:54  -118.446470c -5.82  -3.79
iter:  10 11:31:37  -118.445992c -6.01  -3.94
iter:  11 11:32:22  -118.446080c -6.38  -4.15c
iter:  12 11:33:08  -118.446026c -6.68  -4.27c
iter:  13 11:33:53  -118.446073c -6.81  -4.24c
iter:  14 11:34:39  -118.446240c -6.98  -4.39c
iter:  15 11:35:24  -118.446124c -7.40c -4.49c

Converged after 15 iterations.

Dipole moment: (-4.460566, 0.104396, 0.030154) |e|*Ang

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

Kinetic:       -202.395556
Potential:      +25.258616
External:        +0.000000
XC:             +62.877419
Entropy (-ST):   -2.292742
Local:           -3.040233
--------------------------
Free energy:   -119.592495
Extrapolated:  -118.446124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35717    1.34233
  0   307     -0.33426    1.23756
  0   308     -0.30977    1.11918
  0   309     -0.28095    0.97567

  1   306     -0.33194    1.22658
  1   307     -0.31061    1.12332
  1   308     -0.29038    1.02280
  1   309     -0.21630    0.66575


Fermi level: -0.28582

No gap

Forces in eV/Ang:
  0 Pd    0.00073   -0.00175   -0.00109
  1 Pd   -0.01483    0.00614    0.01086
  2 Au    0.02137    0.02359    0.01093
  3 Pd   -0.00253    0.00579   -0.00126
  4 Pd    0.00654   -0.00599    0.02235
  5 Pd   -0.00666    0.00881   -0.00046
  6 Pd   -0.01731   -0.01162    0.00979
  7 Pd   -0.01263   -0.00564   -0.03379
  8 Pd   -0.00690    0.00051    0.01407
  9 Pd   -0.01074    0.00351    0.01019
 10 Pd    0.01035   -0.01324    0.00806
 11 Au    0.00290   -0.00021    0.00915
 12 Pd    0.00424   -0.00191   -0.01225
 13 Pd   -0.01707   -0.02154    0.00858
 14 Pd    0.00853   -0.00295   -0.03110
 15 Pd   -0.01031   -0.00352    0.00368
 16 Pd   -0.00740    0.01267   -0.02595
 17 Pd   -0.00283   -0.00175    0.00819
 18 Au    0.01301   -0.00217    0.01544
 19 Pd   -0.01450   -0.01275   -0.01154
 20 Au    0.02832   -0.00993    0.01681
 21 Pd    0.01366   -0.00604    0.00532
 22 Pd    0.00695   -0.01140    0.02800
 23 Pd   -0.00844    0.00383   -0.00557
 24 Au   -0.01516   -0.02307   -0.00078
 25 Pd    0.00383    0.00305   -0.04980
 26 Pd   -0.00857    0.00251   -0.00753
 27 Pd    0.01593   -0.00715   -0.01822
 28 Pd   -0.00643    0.00407   -0.00444
 29 Au   -0.02355    0.01146    0.00613
 30 Au    0.00120   -0.00889    0.02434
 31 Pd    0.00255    0.00692   -0.00117
 32 Pd   -0.00870    0.01219    0.01037
 33 Au    0.01723    0.01189    0.00555
 34 Pd    0.00212    0.00398    0.00279
 35 Pd   -0.00955   -0.00270    0.02417
 36 Pd   -0.00220    0.00578   -0.01999
 37 Pd    0.00707    0.01990    0.00395
 38 Pd    0.00656   -0.00490   -0.04125
 39 Pd    0.03229   -0.01186   -0.01494
 40 Pd    0.01063    0.01072    0.01625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999926   -0.001444    9.992838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023815    2.008504   10.022503    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.002023    2.020222   12.005996    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993837   -0.000867   12.008527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007404   -0.009639   14.032430    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004732    2.011961   14.032634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989019    2.008312   16.008773    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989861    0.001255   16.026742    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988095   -0.020401   17.965202    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985966    1.961628   18.002706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971991    4.015510   10.009884    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971668    6.014495    9.876691    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000355    6.005902   12.010842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993057    4.013123   11.995677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997403    4.024410   14.039000    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981940    6.010407   14.030840    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987608    6.016976   16.012142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995219    4.009135   16.029479    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.917647    4.034339   18.106412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990922    6.053791   17.999004    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.069095    4.001822   19.884037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983482    0.036457    9.993836    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959858    2.033352   10.001968    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989080    2.014801   12.027566    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981677   -0.000140   11.997173    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980609    0.010462   14.043801    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971981    2.021697   14.037810    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994680    2.006094   16.024914    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982837    0.002152   15.993337    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988483   -0.021601   18.099078    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.972895    1.971139   18.093512    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011046    3.972996   10.010654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.006661    5.983237   10.003708    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987252    6.005246   11.994337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985627    4.010950   12.023536    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994980    3.999762   14.026892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992377    6.001762   14.035520    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995644    6.013772   15.994347    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981217    4.009768   16.028887    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047955    4.034777   17.983335    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.967294    6.050423   17.972035    ( 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 11:36:31  -118.465606  -3.61
iter:   2 11:37:16  -118.531093  -3.90  -3.05
iter:   3 11:38:00  -118.478003c -4.16  -2.77
iter:   4 11:38:46  -118.449058c -4.79  -2.90
iter:   5 11:39:31  -118.448374c -5.58  -3.62
iter:   6 11:40:15  -118.448413c -5.66  -3.81
iter:   7 11:41:00  -118.448538c -6.04  -3.92
iter:   8 11:41:48  -118.448670c -6.28  -4.02c
iter:   9 11:42:36  -118.448414c -6.65  -4.16c
iter:  10 11:43:23  -118.448524c -6.45  -4.06c
iter:  11 11:44:10  -118.448365c -7.09  -4.29c
iter:  12 11:44:58  -118.448368c -7.17  -4.44c
iter:  13 11:45:43  -118.448346c -7.21  -4.49c
iter:  14 11:46:28  -118.448342c -7.42c -4.71c

Converged after 14 iterations.

Dipole moment: (-4.415296, 0.133283, 0.029091) |e|*Ang

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

Kinetic:       -202.381408
Potential:      +25.245543
External:        +0.000000
XC:             +62.874082
Entropy (-ST):   -2.292264
Local:           -3.040427
--------------------------
Free energy:   -119.594474
Extrapolated:  -118.448342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35748    1.34382
  0   307     -0.33465    1.23954
  0   308     -0.30963    1.11863
  0   309     -0.28111    0.97658

  1   306     -0.33180    1.22605
  1   307     -0.31019    1.12137
  1   308     -0.28997    1.02087
  1   309     -0.21639    0.66627


Fermi level: -0.28580

No gap

Forces in eV/Ang:
  0 Pd    0.00023    0.00264    0.00498
  1 Pd   -0.00495    0.00022    0.00783
  2 Au   -0.00313   -0.01125    0.00303
  3 Pd   -0.00360    0.00691   -0.00116
  4 Pd   -0.00329    0.00117    0.00019
  5 Pd    0.00262   -0.00013    0.01603
  6 Pd   -0.00600   -0.00846   -0.00243
  7 Pd   -0.00797    0.00423   -0.00685
  8 Pd    0.00275   -0.00414    0.00217
  9 Pd   -0.00257   -0.00175   -0.00076
 10 Pd    0.00245   -0.00346    0.00587
 11 Au    0.00386   -0.00070    0.01731
 12 Pd   -0.00078    0.00020   -0.00508
 13 Pd    0.01148    0.00143    0.00439
 14 Pd    0.00003    0.00599    0.00100
 15 Pd   -0.00066   -0.00388    0.00143
 16 Pd   -0.01270    0.00530   -0.00956
 17 Pd    0.00494   -0.00443   -0.00336
 18 Au    0.00585    0.00221    0.00217
 19 Pd   -0.00432   -0.00931   -0.00907
 20 Au    0.02701   -0.00415   -0.00406
 21 Pd    0.00320   -0.00024    0.00610
 22 Pd    0.00508   -0.00539    0.02929
 23 Pd   -0.00542    0.00814   -0.00925
 24 Au    0.01358    0.00481   -0.00029
 25 Pd   -0.00659    0.00738   -0.01240
 26 Pd   -0.00449   -0.00184   -0.00914
 27 Pd   -0.00188   -0.00456   -0.01620
 28 Pd   -0.00401   -0.00373   -0.00280
 29 Au   -0.02144    0.00466   -0.00480
 30 Au    0.00182    0.00043    0.01361
 31 Pd    0.00311    0.00288    0.00739
 32 Pd   -0.00158    0.00145    0.00659
 33 Au   -0.00532   -0.01391    0.00576
 34 Pd   -0.00505    0.00392   -0.00465
 35 Pd   -0.00599    0.00231    0.01364
 36 Pd    0.00228   -0.00121   -0.00216
 37 Pd    0.00806    0.00748   -0.00029
 38 Pd    0.00736    0.00964   -0.01435
 39 Pd    0.01146   -0.00503   -0.00911
 40 Pd    0.00673    0.00226    0.00112

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.924    19.923   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.630    98.630   1.6% ||
Hamiltonian:                                13.538     0.074   0.0% |
 Atomic:                                     3.730     2.866   0.0% |
  XC Correction:                             0.864     0.864   0.0% |
 Calculate atomic Hamiltonians:              6.284     6.284   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.409     3.409   0.1% |
LCAO initialization:                        75.419     0.391   0.0% |
 LCAO eigensolver:                           6.259     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.380     0.380   0.0% |
  Potential matrix:                          5.759     5.759   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              67.409    67.409   1.1% |
 Set positions (LCAO WFS):                   1.361     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.456     0.456   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                6042.533   160.832   2.6% ||
 Davidson:                                5148.939   993.385  15.8% |-----|
  Apply H:                                 511.800   498.593   7.9% |--|
   HMM T:                                   13.207    13.207   0.2% |
  Subspace diag:                           890.748     0.040   0.0% |
   calc_h_matrix:                          655.891   141.921   2.3% ||
    Apply H:                               513.971   499.964   8.0% |--|
     HMM T:                                 14.007    14.007   0.2% |
   diagonalize:                             14.962    14.962   0.2% |
   rotate_psi:                             219.854   219.854   3.5% ||
  calc. matrices:                         1844.949   836.653  13.3% |----|
   Apply H:                               1008.295   982.083  15.6% |-----|
    HMM T:                                  26.212    26.212   0.4% |
  diagonalize:                             500.512   500.512   8.0% |--|
  rotate_psi:                              407.545   407.545   6.5% |--|
 Density:                                  455.807     0.007   0.0% |
  Atomic density matrices:                   2.113     2.113   0.0% |
  Mix:                                     178.185   178.185   2.8% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          275.390   275.382   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              256.427     1.701   0.0% |
  Atomic:                                   44.402    26.487   0.4% |
   XC Correction:                           17.915    17.915   0.3% |
  Calculate atomic Hamiltonians:           140.916   140.916   2.2% ||
  Communicate:                               0.317     0.317   0.0% |
  Poisson:                                   0.991     0.991   0.0% |
  XC 3D grid:                               68.100    68.100   1.1% |
 Orthonormalize:                            20.528     0.004   0.0% |
  calc_s_matrix:                             3.448     3.448   0.1% |
  inverse-cholesky:                          0.288     0.288   0.0% |
  projections:                              11.248    11.248   0.2% |
  rotate_psi_s:                              5.541     5.541   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.038    32.038   0.5% |
-------------------------------------------------------------------
Total:                                              6282.589 100.0%

Memory usage: 1021.32 MiB
Date: Mon Mar 27 11:46:43 2023
