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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 08:40:49 2023
Arch:   x86_64
Pid:    79144
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.97 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd 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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:43:10  -147.935182
iter:   2 08:43:51  -138.187237  -1.31  -1.21
iter:   3 08:44:38  -134.303334  -1.48  -1.28
iter:   4 08:45:26  -172.750702  -0.70  -1.31
iter:   5 08:46:08  -127.996443  -0.85  -1.27
iter:   6 08:46:56  -118.968187  -1.76  -1.75
iter:   7 08:47:37  -118.131411  -2.23  -1.81
iter:   8 08:48:26  -117.329512  -1.79  -1.84
iter:   9 08:49:14  -115.150221  -2.73  -1.86
iter:  10 08:49:56  -114.996289  -2.83  -2.03
iter:  11 08:50:42  -114.881451c -2.62  -2.10
iter:  12 08:51:25  -114.790565c -3.22  -2.21
iter:  13 08:52:14  -114.687394c -3.38  -2.27
iter:  14 08:52:59  -114.641396c -3.36  -2.34
iter:  15 08:53:42  -114.485296c -3.07  -2.46
iter:  16 08:54:31  -114.468544c -3.80  -2.78
iter:  17 08:55:15  -114.470054c -4.20  -2.87
iter:  18 08:56:02  -114.455835c -4.33  -2.91
iter:  19 08:56:50  -114.455992c -4.26  -3.01
iter:  20 08:57:34  -114.454387c -5.08  -3.09
iter:  21 08:58:22  -114.453532c -5.35  -3.11
iter:  22 08:59:08  -114.453856c -4.95  -3.20
iter:  23 08:59:53  -114.454057c -5.27  -3.36
iter:  24 09:00:42  -114.454018c -5.29  -3.55
iter:  25 09:01:24  -114.453015c -5.92  -3.61
iter:  26 09:02:12  -114.453062c -5.78  -3.92
iter:  27 09:03:02  -114.452714c -6.44  -3.92
iter:  28 09:03:45  -114.452707c -6.93  -4.15c
iter:  29 09:04:35  -114.452702c -6.57  -4.21c
iter:  30 09:05:17  -114.452724c -6.76  -4.32c
iter:  31 09:06:06  -114.452706c -7.30  -4.60c
iter:  32 09:06:56  -114.452728c -7.74c -4.55c

Converged after 32 iterations.

Dipole moment: (-5.374502, -0.121939, 0.037442) |e|*Ang

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

Kinetic:       -176.352985
Potential:       +9.650725
External:        +0.000000
XC:             +56.300792
Entropy (-ST):   -2.195590
Local:           -2.953465
--------------------------
Free energy:   -115.550523
Extrapolated:  -114.452728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47439    1.40743
  0   299     -0.44455    1.27597
  0   300     -0.41245    1.12218
  0   301     -0.38886    1.00485

  1   298     -0.42872    1.20136
  1   299     -0.41256    1.12274
  1   300     -0.39251    1.02310
  1   301     -0.34606    0.79386


Fermi level: -0.38789

No gap

Forces in eV/Ang:
  0 Pd   -0.03675    0.08475    0.05292
  1 Pd   -0.06984    0.19279    0.05204
  2 Pd   -0.00694    0.01973   -0.33074
  3 Au   -0.21493    0.01419    0.06927
  4 Pd    0.14889   -0.13603    0.02385
  5 Pd    0.01311   -0.01654   -0.00461
  6 Pd    0.36255   -0.11088    0.35767
  7 Pd   -0.11858   -0.09714    0.12026
  8 Pd    0.10885    0.00210   -0.08833
  9 Pd   -0.11888   -0.00158   -0.09466
 10 Pd    0.09448   -0.08937    0.15537
 11 Pd   -0.07970   -0.21766    0.06135
 12 Pd    0.04240   -0.01502   -0.05833
 13 Pd    0.10552   -0.00848   -0.18957
 14 Au    0.35667    0.18486   -0.18614
 15 Pd    0.13208    0.00507    0.17933
 16 Pd    0.22046    0.11289    0.21424
 17 Pd   -0.01214    0.09733    0.22154
 18 Pd    0.11898   -0.00257   -0.06132
 19 Pd    0.01626    0.00226   -0.25318
 20 Au    0.05203    0.12292   -0.48019
 21 Pd    0.09168    0.07278    0.17028
 22 Pd   -0.01187    0.29720   -0.10547
 23 Pd    0.16011    0.03525    0.00649
 24 Pd   -0.13125   -0.25969   -0.09960
 25 Au   -0.01763   -0.18709   -0.53878
 26 Au   -0.51231    0.00696    0.31750
 27 Au    0.17549   -0.32248    0.31486
 28 Pd   -0.10886   -0.12939    0.02305
 29 Pd    0.12089   -0.00622    0.20004
 30 Pd   -0.10931   -0.07801    0.18245
 31 Au    0.11741   -0.11781   -0.33289
 32 Pd   -0.03504   -0.28641    0.17191
 33 Pd   -0.09353   -0.04445   -0.22849
 34 Pd   -0.26512    0.26813   -0.25396
 35 Pd   -0.14588    0.15281   -0.24285
 36 Pd   -0.23172   -0.00830    0.09226
 37 Au    0.01124    0.32662    0.49401
 38 Pd   -0.10610    0.12843    0.04548
 39 Pd   -0.01066    0.00796    0.03190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                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     2.984534    0.008475   10.005292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986673    2.024727   10.005204    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987515    2.007420   11.972373    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.972164    0.001419   12.012375    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003098   -0.013603   14.013280    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994967    2.003793   14.010434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.024465    1.994359   16.052110    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981799   -0.009714   16.028369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999094    0.000210   18.012956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981769    2.005289   18.012323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997658    4.001958   10.015537    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985686    5.994576   10.006135    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.992449    6.014840   11.999615    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004209    4.010047   11.986491    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.023876    4.029380   13.992281    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006864    6.016849   14.028828    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010255    6.027631   16.037767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992442    4.020628   16.038496    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000107    4.010637   18.015657    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995282    6.016568   17.996472    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.004307    0.012292    9.951981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.991930    2.012726   10.017028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997917    2.035167   11.994900    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998773    0.003525   12.006096    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985979   -0.025969   14.000935    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.980999    1.986738   13.957017    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.947873    2.006143   16.048092    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.000311   -0.032248   16.047828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988218   -0.012939   18.024094    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.994851    2.004825   18.041793    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.988173    4.003093   10.018245    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.994503    6.004561    9.966711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995600    5.987702   12.022639    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.973409    4.006450   11.982599    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.972592    4.037708   13.985498    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968174    6.031623   13.986609    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.975932    6.015512   16.025568    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983886    4.043557   16.065743    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.988494    4.023738   18.026338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981695    6.017139   18.024979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:08:08  -119.724741  -1.44
iter:   2 09:08:52  -134.916106  -1.50  -1.87
iter:   3 09:09:43  -117.188870  -1.82  -1.60
iter:   4 09:10:29  -115.086441  -2.55  -2.05
iter:   5 09:11:15  -114.966725  -2.95  -2.39
iter:   6 09:12:04  -114.787646c -3.25  -2.34
iter:   7 09:12:47  -114.642520  -3.14  -2.54
iter:   8 09:13:37  -114.623825c -3.97  -2.80
iter:   9 09:14:26  -114.617628c -3.97  -2.89
iter:  10 09:15:10  -114.616644c -4.62  -3.02
iter:  11 09:15:59  -114.613966c -4.85  -3.05
iter:  12 09:16:42  -114.616621c -4.54  -3.13
iter:  13 09:17:32  -114.611352c -4.78  -3.14
iter:  14 09:18:21  -114.611654c -5.29  -3.37
iter:  15 09:19:05  -114.611127c -5.00  -3.48
iter:  16 09:19:54  -114.610866c -5.23  -3.63
iter:  17 09:20:44  -114.610675c -5.79  -3.69
iter:  18 09:21:29  -114.610178c -5.68  -3.66
iter:  19 09:22:19  -114.610411c -5.92  -3.87
iter:  20 09:23:03  -114.610028c -6.49  -3.88
iter:  21 09:23:52  -114.610001c -6.45  -4.16c
iter:  22 09:24:43  -114.609984c -6.69  -4.24c
iter:  23 09:25:26  -114.610093c -6.69  -4.36c
iter:  24 09:26:18  -114.610045c -7.16  -4.40c
iter:  25 09:27:07  -114.610051c -7.33  -4.61c
iter:  26 09:27:50  -114.610106c -7.63c -4.63c

Converged after 26 iterations.

Dipole moment: (-6.218589, 3.024344, 0.040724) |e|*Ang

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

Kinetic:       -181.941015
Potential:      +14.582580
External:        +0.000000
XC:             +56.833302
Entropy (-ST):   -2.210269
Local:           -2.979840
--------------------------
Free energy:   -115.715241
Extrapolated:  -114.610106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47212    1.38468
  0   299     -0.44533    1.26510
  0   300     -0.41054    1.09733
  0   301     -0.38817    0.98582

  1   298     -0.43371    1.21033
  1   299     -0.41539    1.12129
  1   300     -0.38456    0.96775
  1   301     -0.35722    0.83264


Fermi level: -0.39101

No gap

Forces in eV/Ang:
  0 Pd   -0.01419    0.01070   -0.04014
  1 Pd   -0.00446    0.04948   -0.02885
  2 Pd    0.05627    0.05842   -0.06063
  3 Au    0.12096   -0.00507   -0.13103
  4 Pd    0.01119   -0.02615    0.08837
  5 Pd    0.00238   -0.00611   -0.02676
  6 Pd   -0.08294    0.05392   -0.06670
  7 Pd   -0.00561   -0.04143    0.00248
  8 Pd    0.09549   -0.01744    0.11824
  9 Pd   -0.09239   -0.00885    0.16358
 10 Pd    0.05608   -0.02275    0.02173
 11 Pd    0.00193   -0.05250    0.03253
 12 Pd   -0.02618   -0.02277   -0.06571
 13 Pd   -0.02497   -0.00436   -0.05387
 14 Au   -0.09310   -0.03057    0.06736
 15 Pd    0.01292    0.03208    0.05709
 16 Pd    0.05508   -0.04822    0.00111
 17 Pd   -0.03873    0.04312    0.03876
 18 Pd    0.10567    0.01785    0.07499
 19 Pd    0.01363    0.01112    0.00050
 20 Au   -0.01033    0.00403   -0.11233
 21 Pd    0.02563    0.02270    0.02850
 22 Pd   -0.10888   -0.06723   -0.09275
 23 Pd   -0.05514   -0.13739   -0.19268
 24 Pd   -0.00314    0.01894    0.02564
 25 Au   -0.02388    0.09291    0.30079
 26 Au    0.20623   -0.00895   -0.09224
 27 Au   -0.07876    0.14438   -0.05548
 28 Pd   -0.06046   -0.08095    0.06065
 29 Pd    0.02554   -0.02529    0.05440
 30 Pd   -0.05084    0.00067   -0.01377
 31 Au    0.00598   -0.01884   -0.17366
 32 Pd    0.00456    0.09052   -0.18139
 33 Pd    0.05763    0.08046   -0.05890
 34 Pd    0.02526   -0.04679    0.12422
 35 Pd    0.02120   -0.04076   -0.02217
 36 Pd   -0.03542    0.01195    0.00950
 37 Au    0.01257   -0.14730   -0.19962
 38 Pd   -0.08636    0.08173    0.14032
 39 Pd   -0.01291    0.03454    0.21105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       Pd       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     2.982780    0.010574   10.002463    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985328    2.031725   10.003362    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992396    2.012853   11.962513    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.979933    0.001164   12.001733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006114   -0.017766   14.021417    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995356    2.003028   14.008005    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.022065    1.997617   16.051080    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979689   -0.014699   16.030224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.009017   -0.001303   18.022208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971983    2.004485   18.025497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003901    3.998731   10.019572    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984772    5.986973   10.009846    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990712    6.012623   11.993011    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003437    4.009546   11.979149    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.020499    4.029193   13.995703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009803    6.019754   14.036315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.018125    6.024905   16.040780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988853    4.025764   16.044937    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.011068    4.012180   18.021453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996709    6.017582   17.993071    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.004102    0.014321    9.935515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995444    2.015723   10.021865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988129    2.033268   11.985265    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996077   -0.008142   11.989149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983915   -0.027828   14.001846    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.978648    1.992407   13.976279    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.959135    2.005447   16.044257    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.995736   -0.023871   16.047207    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.981391   -0.021857   18.029769    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.998754    2.002505   18.049325    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.982190    4.002092   10.019510    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.996629    6.001293    9.946828    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995527    5.991807   12.008941    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.977232    4.012958   11.974282    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971218    4.037219   13.993025    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968063    6.030099   13.981345    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.969648    6.016455   16.027663    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.985151    4.034978   16.054816    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.979416    4.032711   18.039362    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.980409    6.020301   18.044072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:02  -115.335956  -2.43
iter:   2 09:29:55  -116.266825  -2.44  -2.27
iter:   3 09:30:39  -116.252038  -2.64  -2.15
iter:   4 09:31:28  -114.674761  -3.29  -2.12
iter:   5 09:32:19  -114.653599  -4.15  -2.96
iter:   6 09:33:04  -114.647409c -4.42  -3.11
iter:   7 09:33:53  -114.645151c -4.58  -3.28
iter:   8 09:34:43  -114.644784c -5.13  -3.43
iter:   9 09:35:27  -114.644550c -5.56  -3.52
iter:  10 09:36:17  -114.645455c -5.78  -3.55
iter:  11 09:37:06  -114.644505c -5.47  -3.54
iter:  12 09:37:52  -114.644556c -6.02  -3.80
iter:  13 09:38:41  -114.644444c -6.29  -3.89
iter:  14 09:39:26  -114.644263c -6.06  -4.00c
iter:  15 09:40:15  -114.644384c -6.39  -4.12c
iter:  16 09:41:04  -114.644132c -6.93  -4.05c
iter:  17 09:41:47  -114.644135c -7.22  -4.19c
iter:  18 09:42:35  -114.644088c -6.87  -4.27c
iter:  19 09:43:24  -114.644067c -6.99  -4.40c
iter:  20 09:44:09  -114.644072c -7.35  -4.49c
iter:  21 09:44:58  -114.644071c -7.27  -4.57c
iter:  22 09:45:43  -114.644170c -7.60c -4.54c

Converged after 22 iterations.

Dipole moment: (-6.429044, 3.994286, 0.043984) |e|*Ang

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

Kinetic:       -185.152870
Potential:      +17.243871
External:        +0.000000
XC:             +57.344751
Entropy (-ST):   -2.209947
Local:           -2.974949
--------------------------
Free energy:   -115.749144
Extrapolated:  -114.644170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47414    1.38525
  0   299     -0.44547    1.25696
  0   300     -0.41204    1.09543
  0   301     -0.39026    0.98680

  1   298     -0.43563    1.21049
  1   299     -0.41765    1.12313
  1   300     -0.38254    0.94825
  1   301     -0.36050    0.83944


Fermi level: -0.39290

No gap

Forces in eV/Ang:
  0 Pd    0.00606   -0.00386   -0.04528
  1 Pd    0.00575    0.00108   -0.07898
  2 Pd   -0.02453   -0.02433    0.08152
  3 Au    0.03462   -0.02187   -0.06434
  4 Pd   -0.02155    0.01344   -0.02904
  5 Pd   -0.00648   -0.00247   -0.00380
  6 Pd   -0.02011    0.01645   -0.01668
  7 Pd    0.02490    0.07359    0.01590
  8 Pd    0.03114   -0.01821    0.06147
  9 Pd   -0.00523   -0.01292    0.06114
 10 Pd    0.01799    0.00740   -0.04673
 11 Pd    0.00149   -0.00750   -0.02055
 12 Pd    0.00150    0.01524   -0.01771
 13 Pd   -0.01143    0.02770    0.07230
 14 Au   -0.02357   -0.01502   -0.00444
 15 Pd   -0.00721   -0.00303   -0.05329
 16 Pd   -0.09560   -0.01857    0.02634
 17 Pd    0.01589   -0.06715    0.00751
 18 Pd    0.01648    0.02124    0.04668
 19 Pd    0.00248    0.01529    0.06598
 20 Au   -0.00641    0.00139   -0.11146
 21 Pd   -0.00278    0.01475    0.00810
 22 Pd    0.02847   -0.05471    0.00449
 23 Pd   -0.03534    0.00234   -0.04064
 24 Pd    0.02768    0.02826   -0.02252
 25 Au    0.00441   -0.00909   -0.03105
 26 Au    0.00558    0.00967    0.06521
 27 Au   -0.00948   -0.01505    0.03202
 28 Pd   -0.03795   -0.02187    0.03144
 29 Pd    0.01052    0.00206    0.03472
 30 Pd   -0.00695    0.00763   -0.04735
 31 Au   -0.00071   -0.02404   -0.15936
 32 Pd    0.01272    0.04843   -0.10158
 33 Pd   -0.00156    0.01090    0.01297
 34 Pd    0.00687   -0.01696    0.01494
 35 Pd    0.00579   -0.00731    0.01472
 36 Pd    0.08769   -0.01146    0.02083
 37 Au   -0.00637    0.02168    0.03046
 38 Pd   -0.01871    0.02414    0.05182
 39 Pd    0.00437   -0.00537    0.05444

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       Pd       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     2.982817    0.011017    9.996439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985387    2.034598    9.993774    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991152    2.011875   11.967901    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.985967   -0.001408   11.990988    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004968   -0.017901   14.020792    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994767    2.002454   14.006760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.019813    2.000320   16.049661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981589   -0.008078   16.032948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.016116   -0.003894   18.032120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.967892    2.002727   18.036642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008244    3.998316   10.015873    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984457    5.983104   10.008838    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990415    6.013617   11.988667    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002115    4.012556   11.984631    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017514    4.027835   13.995876    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010247    6.020368   14.033048    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010202    6.022135   16.045308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989479    4.019935   16.048436    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.016841    4.015129   18.028590    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997501    6.019682   17.998967    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.003418    0.015436    9.916138    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.996491    2.018578   10.024785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988174    2.027036   11.982376    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991495   -0.011615   11.978923    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986121   -0.025791   13.999313    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.978344    1.992777   13.977746    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.962266    2.006349   16.051265    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.993556   -0.023618   16.051436    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.974522   -0.027606   18.035309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001531    2.001967   18.056268    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.979171    4.002460   10.014895    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.997521    5.997172    9.921154    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996887    5.998062   11.993145    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978085    4.016243   11.972514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970935    4.035734   13.996617    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968351    6.029116   13.980745    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.977152    6.015424   16.030969    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.984858    4.035434   16.055909    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.974032    4.038738   18.049714    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.980466    6.020737   18.056682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:46:56  -115.246954  -2.66
iter:   2 09:47:45  -119.939139  -2.28  -2.30
iter:   3 09:48:34  -115.076185  -2.58  -1.91
iter:   4 09:49:19  -114.698819  -3.42  -2.48
iter:   5 09:50:08  -114.669793  -4.07  -2.93
iter:   6 09:50:53  -114.666411c -4.70  -3.12
iter:   7 09:51:39  -114.662661c -4.79  -3.31
iter:   8 09:52:28  -114.661206c -5.19  -3.50
iter:   9 09:53:09  -114.661071c -5.70  -3.64
iter:  10 09:53:54  -114.661969c -5.76  -3.74
iter:  11 09:54:36  -114.661035c -5.92  -3.69
iter:  12 09:55:22  -114.661086c -6.36  -3.94
iter:  13 09:56:07  -114.660861c -6.20  -4.04c
iter:  14 09:56:47  -114.660868c -6.68  -4.25c
iter:  15 09:57:37  -114.660743c -6.70  -4.27c
iter:  16 09:58:22  -114.660678c -7.00  -4.42c
iter:  17 09:59:12  -114.660713c -7.54c -4.46c

Converged after 17 iterations.

Dipole moment: (-6.458986, 4.169198, 0.044652) |e|*Ang

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

Kinetic:       -188.851780
Potential:      +20.309220
External:        +0.000000
XC:             +57.960488
Entropy (-ST):   -2.208958
Local:           -2.974163
--------------------------
Free energy:   -115.765192
Extrapolated:  -114.660713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47723    1.38486
  0   299     -0.44817    1.25472
  0   300     -0.41477    1.09316
  0   301     -0.39425    0.99084

  1   298     -0.44004    1.21635
  1   299     -0.42160    1.12692
  1   300     -0.38301    0.93476
  1   301     -0.36425    0.84217


Fermi level: -0.39608

No gap

Forces in eV/Ang:
  0 Pd    0.00695    0.00590   -0.02430
  1 Pd   -0.00679    0.00413   -0.03042
  2 Pd    0.00808   -0.03556    0.02219
  3 Au   -0.01522    0.01320   -0.02175
  4 Pd   -0.00504   -0.00302   -0.02864
  5 Pd    0.01277   -0.01840   -0.00217
  6 Pd   -0.01599   -0.01060    0.03075
  7 Pd    0.00120    0.00545   -0.00306
  8 Pd   -0.00350   -0.00740    0.02308
  9 Pd    0.00885   -0.00365    0.03626
 10 Pd    0.00819   -0.00587   -0.02482
 11 Pd   -0.00797   -0.00936   -0.04319
 12 Pd   -0.02285    0.01968   -0.02067
 13 Pd    0.01576   -0.00814    0.02943
 14 Au    0.00097    0.01729    0.00555
 15 Pd    0.00082    0.00922    0.00077
 16 Pd   -0.01155    0.01199    0.01656
 17 Pd    0.00891   -0.00600    0.00453
 18 Pd   -0.00736    0.00930    0.03093
 19 Pd   -0.00662    0.00444    0.02870
 20 Au    0.00094    0.00932   -0.09116
 21 Pd    0.00406    0.01640   -0.00188
 22 Pd    0.01603   -0.00129   -0.00321
 23 Pd   -0.00695   -0.00338   -0.02188
 24 Pd    0.00906    0.00255    0.00044
 25 Au   -0.01399   -0.02805   -0.04913
 26 Au   -0.01083    0.00835    0.07604
 27 Au    0.01918   -0.01043    0.05425
 28 Pd   -0.00959    0.00115    0.02923
 29 Pd    0.00961    0.00460    0.02008
 30 Pd   -0.00598   -0.01025   -0.02112
 31 Au    0.01199   -0.02160   -0.08896
 32 Pd    0.03498   -0.00312   -0.03043
 33 Pd   -0.02415    0.01868   -0.00347
 34 Pd    0.00908    0.00807   -0.02590
 35 Pd   -0.01255    0.01139   -0.00229
 36 Pd    0.00935   -0.00308    0.00808
 37 Au   -0.01067    0.00973    0.08853
 38 Pd    0.00242    0.00136    0.02976
 39 Pd    0.00625   -0.00583    0.03268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983444    0.013072    9.987891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983721    2.039432    9.982459    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993463    2.006899   11.971282    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.989069   -0.000621   11.977659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004570   -0.020004   14.018122    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996811    1.998638   14.004871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.015289    2.000961   16.054245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982069   -0.005106   16.034677    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.022890   -0.007152   18.044736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.963794    2.000828   18.053549    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.014282    3.995907   10.010905    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982506    5.976565   10.001979    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985713    6.016885   11.980359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003973    4.012662   11.990294    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.015219    4.030208   13.997897    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011734    6.023293   14.033967    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006490    6.021877   16.051967    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990202    4.017367   16.053538    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.022540    4.018932   18.039899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997273    6.021985   18.005974    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.003177    0.018483    9.883324    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.999037    2.024122   10.027861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987776    2.022939   11.976909    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.986948   -0.017979   11.963729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988154   -0.025047   13.998163    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.974930    1.989760   13.975797    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.965362    2.008099   16.067593    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.994344   -0.022851   16.063426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.966604   -0.033716   18.045456    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.006186    2.001698   18.066384    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.974343    4.000470   10.009171    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.000937    5.989868    9.884176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.003728    6.002138   11.974526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975506    4.023476   11.967951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971663    4.036399   13.996350    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.966142    6.030198   13.978042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.980751    6.014604   16.035034    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983249    4.034883   16.068909    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.968321    4.045463   18.065116    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981161    6.021011   18.075860    ( 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 10:00:24  -115.904120  -2.32
iter:   2 10:01:15  -117.403180  -2.14  -2.11
iter:   3 10:01:59  -117.022595  -2.43  -2.05
iter:   4 10:02:46  -114.729584  -3.17  -2.05
iter:   5 10:03:34  -114.687707  -4.00  -2.89
iter:   6 10:04:20  -114.678421c -4.36  -3.05
iter:   7 10:05:11  -114.673441c -4.36  -3.21
iter:   8 10:05:55  -114.673021c -5.07  -3.41
iter:   9 10:06:46  -114.673416c -5.48  -3.51
iter:  10 10:07:37  -114.672765c -5.70  -3.47
iter:  11 10:08:20  -114.672948c -5.38  -3.65
iter:  12 10:09:10  -114.672591c -5.97  -3.77
iter:  13 10:10:01  -114.672331c -6.07  -3.91
iter:  14 10:10:48  -114.672159c -6.06  -4.08c
iter:  15 10:11:35  -114.672088c -6.44  -4.20c
iter:  16 10:12:16  -114.671987c -6.77  -4.40c
iter:  17 10:13:05  -114.672037c -7.17  -4.40c
iter:  18 10:13:55  -114.671990c -7.25  -4.54c
iter:  19 10:14:38  -114.671982c -7.51c -4.75c

Converged after 19 iterations.

Dipole moment: (-6.499505, 4.504792, 0.048470) |e|*Ang

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

Kinetic:       -194.266264
Potential:      +24.845680
External:        +0.000000
XC:             +58.856812
Entropy (-ST):   -2.208521
Local:           -3.003949
--------------------------
Free energy:   -115.776243
Extrapolated:  -114.671982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47967    1.38395
  0   299     -0.45123    1.25663
  0   300     -0.41714    1.09176
  0   301     -0.39634    0.98802

  1   298     -0.44473    1.22599
  1   299     -0.42573    1.13416
  1   300     -0.38147    0.91387
  1   301     -0.36794    0.84725


Fermi level: -0.39874

No gap

Forces in eV/Ang:
  0 Pd   -0.00507   -0.00090   -0.02438
  1 Pd    0.00128   -0.01035   -0.00381
  2 Pd   -0.00827   -0.00202    0.00525
  3 Au    0.00444   -0.01621    0.00149
  4 Pd   -0.01319   -0.00438   -0.01756
  5 Pd    0.01489   -0.00429    0.03163
  6 Pd    0.01811   -0.01058    0.03210
  7 Pd   -0.00592    0.00301    0.00574
  8 Pd   -0.01642   -0.00035   -0.00064
  9 Pd    0.01294    0.00176   -0.00548
 10 Pd   -0.01218   -0.00455    0.00215
 11 Pd    0.00102    0.00796   -0.03708
 12 Pd   -0.01032   -0.00010   -0.02062
 13 Pd    0.00396    0.00238    0.00483
 14 Au   -0.00096    0.00943    0.00472
 15 Pd    0.00388    0.00691   -0.01903
 16 Pd    0.00222    0.01395    0.00881
 17 Pd    0.00293   -0.00295    0.00142
 18 Pd   -0.01601    0.00185    0.01217
 19 Pd   -0.00967   -0.00267    0.00702
 20 Au    0.00750    0.00093   -0.02800
 21 Pd    0.00017    0.00419   -0.01508
 22 Pd    0.01788   -0.00123   -0.01791
 23 Pd   -0.00652    0.00749   -0.02338
 24 Pd   -0.00015   -0.00800    0.00235
 25 Au   -0.00346   -0.01445   -0.04001
 26 Au   -0.03957    0.00114    0.03446
 27 Au    0.01595   -0.02683    0.02958
 28 Pd    0.00892    0.01263    0.01826
 29 Pd    0.00766    0.00303    0.03124
 30 Pd    0.00767   -0.00774   -0.02011
 31 Au    0.00599   -0.00336   -0.01716
 32 Pd    0.00345    0.00483   -0.00855
 33 Pd    0.00084   -0.00099   -0.01014
 34 Pd    0.01385    0.00950   -0.01453
 35 Pd   -0.00941    0.01633    0.02340
 36 Pd   -0.00366    0.00219    0.01522
 37 Au   -0.00116    0.02288    0.05753
 38 Pd    0.00864   -0.00767    0.01025
 39 Pd    0.00456   -0.00274   -0.00135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982728    0.013744    9.980980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983348    2.040334    9.977378    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993415    2.005777   11.972692    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992448   -0.003026   11.971511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002698   -0.021601   14.015832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999437    1.996829   14.008346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.015645    2.000488   16.059370    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981450   -0.003608   16.036391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.024423   -0.008600   18.050553    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.962896    2.000243   18.060519    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015440    3.994239   10.009741    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982038    5.974687    9.995146    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982662    6.017633   11.973880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004687    4.013323   11.992462    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.013312    4.031823   13.999759    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012976    6.025505   14.031920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005606    6.022987   16.055741    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990453    4.016101   16.056143    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.023796    4.020789   18.046370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996105    6.022619   18.009429    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.004005    0.019719    9.866444    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.000237    2.026884   10.027368    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988972    2.020361   11.971440    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983734   -0.020594   11.952906    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988832   -0.025696   13.998093    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.973185    1.987833   13.972761    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.962957    2.008757   16.076986    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.995798   -0.025002   16.071009    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.964113   -0.035292   18.052173    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.009245    2.001703   18.075130    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.973091    3.998827   10.004189    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.002979    5.986598    9.866350    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.006299    6.005483   11.964423    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975580    4.026589   11.964247    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.973876    4.037412   13.995852    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.964375    6.032332   13.980099    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.981564    6.014691   16.038855    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982751    4.036594   16.078863    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.966294    4.047946   18.073624    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981852    6.021140   18.084822    ( 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 10:15:50  -115.178198  -2.74
iter:   2 10:16:40  -115.137168  -2.56  -2.31
iter:   3 10:17:29  -115.137330c -3.22  -2.47
iter:   4 10:18:13  -114.697871  -3.75  -2.36
iter:   5 10:19:03  -114.680301  -4.76  -2.93
iter:   6 10:19:48  -114.674944c -4.52  -3.21
iter:   7 10:20:38  -114.674164c -5.14  -3.46
iter:   8 10:21:26  -114.673985c -5.73  -3.65
iter:   9 10:22:09  -114.673990c -5.80  -3.70
iter:  10 10:23:01  -114.677056c -5.62  -3.80
iter:  11 10:23:51  -114.673925c -5.76  -3.46
iter:  12 10:24:34  -114.673943c -6.45  -4.07c
iter:  13 10:25:25  -114.673853c -6.38  -4.16c
iter:  14 10:26:10  -114.673814c -6.77  -4.35c
iter:  15 10:26:58  -114.673776c -6.87  -4.45c
iter:  16 10:27:50  -114.673737c -7.16  -4.52c
iter:  17 10:28:36  -114.673787c -7.45c -4.79c

Converged after 17 iterations.

Dipole moment: (-6.485994, 4.913259, 0.050884) |e|*Ang

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

Kinetic:       -197.210118
Potential:      +27.296582
External:        +0.000000
XC:             +59.360329
Entropy (-ST):   -2.208602
Local:           -3.016278
--------------------------
Free energy:   -115.778088
Extrapolated:  -114.673787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48162    1.38366
  0   299     -0.45369    1.25868
  0   300     -0.41954    1.09366
  0   301     -0.39779    0.98518

  1   298     -0.44790    1.23150
  1   299     -0.42871    1.13892
  1   300     -0.38170    0.90502
  1   301     -0.36915    0.84331


Fermi level: -0.40075

No gap

Forces in eV/Ang:
  0 Pd    0.00039    0.00179   -0.00948
  1 Pd   -0.00130   -0.01588    0.01563
  2 Pd    0.00844   -0.00627   -0.00266
  3 Au   -0.01524    0.00273    0.01099
  4 Pd   -0.00649    0.00268   -0.01738
  5 Pd    0.00290    0.00128    0.00350
  6 Pd    0.00351   -0.00470    0.00933
  7 Pd   -0.00590   -0.01456    0.00097
  8 Pd   -0.01632    0.00395   -0.00357
  9 Pd    0.00835    0.00455   -0.01013
 10 Pd   -0.00957   -0.00445    0.00424
 11 Pd    0.00270    0.00823   -0.02630
 12 Pd   -0.00177   -0.00000   -0.00396
 13 Pd    0.00656   -0.00098   -0.00977
 14 Au    0.00143    0.00422    0.00299
 15 Pd   -0.00206   -0.00669   -0.01276
 16 Pd    0.01853    0.00353   -0.01037
 17 Pd   -0.00250    0.01668   -0.01007
 18 Pd   -0.01225   -0.00234    0.00252
 19 Pd   -0.00641   -0.00511   -0.00255
 20 Au    0.00562   -0.00271   -0.00117
 21 Pd    0.00149   -0.00298   -0.02740
 22 Pd    0.00308    0.00836   -0.00532
 23 Pd    0.00454    0.00796   -0.00008
 24 Pd    0.00298   -0.00144    0.00650
 25 Au   -0.00420   -0.00722   -0.00222
 26 Au    0.00700   -0.00341   -0.00125
 27 Au   -0.00345    0.00924    0.00085
 28 Pd    0.01580    0.01476    0.00777
 29 Pd   -0.00019   -0.00034    0.01364
 30 Pd    0.00846   -0.00110   -0.00936
 31 Au   -0.00198    0.00146    0.01603
 32 Pd    0.00208   -0.01446    0.01175
 33 Pd   -0.00456   -0.00070    0.00072
 34 Pd    0.01318    0.00721   -0.01167
 35 Pd   -0.00530    0.00706    0.00704
 36 Pd   -0.01903    0.00317    0.00724
 37 Au   -0.00182   -0.00468    0.01250
 38 Pd    0.00795   -0.01077   -0.00189
 39 Pd    0.00152    0.00079   -0.00624

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.233    20.233   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.525    96.525   1.5% ||
Hamiltonian:                                17.104     0.060   0.0% |
 Atomic:                                     7.400     6.686   0.1% |
  XC Correction:                             0.714     0.714   0.0% |
 Calculate atomic Hamiltonians:              5.859     5.859   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:                                 3.741     3.741   0.1% |
LCAO initialization:                        75.472     0.392   0.0% |
 LCAO eigensolver:                           6.536     0.002   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.314     0.314   0.0% |
  Potential matrix:                          6.113     6.113   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              67.158    67.158   1.0% |
 Set positions (LCAO WFS):                   1.387     0.303   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.769     0.769   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.736     0.736   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6231.665   873.291  13.5% |----|
 Davidson:                                4557.041   915.962  14.1% |-----|
  Apply H:                                 406.180   396.427   6.1% |-|
   HMM T:                                    9.753     9.753   0.2% |
  Subspace diag:                           765.110     0.035   0.0% |
   calc_h_matrix:                          538.238   132.240   2.0% ||
    Apply H:                               405.998   395.364   6.1% |-|
     HMM T:                                 10.634    10.634   0.2% |
   diagonalize:                             15.141    15.141   0.2% |
   rotate_psi:                             211.696   211.696   3.3% ||
  calc. matrices:                         1657.395   838.287  12.9% |----|
   Apply H:                                819.108   799.394  12.3% |----|
    HMM T:                                  19.714    19.714   0.3% |
  diagonalize:                             392.009   392.009   6.0% |-|
  rotate_psi:                              420.385   420.385   6.5% |--|
 Density:                                  470.283     0.006   0.0% |
  Atomic density matrices:                   1.484     1.484   0.0% |
  Mix:                                     171.384   171.384   2.6% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          297.298   297.292   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              312.467     1.335   0.0% |
  Atomic:                                   98.227    80.936   1.2% |
   XC Correction:                           17.291    17.291   0.3% |
  Calculate atomic Hamiltonians:           127.549   127.549   2.0% ||
  Communicate:                               0.076     0.076   0.0% |
  Poisson:                                   0.922     0.922   0.0% |
  XC 3D grid:                               84.359    84.359   1.3% ||
 Orthonormalize:                            18.583     0.002   0.0% |
  calc_s_matrix:                             3.167     3.167   0.0% |
  inverse-cholesky:                          0.240     0.240   0.0% |
  projections:                               9.307     9.307   0.1% |
  rotate_psi_s:                              5.867     5.867   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.198    43.198   0.7% |
-------------------------------------------------------------------
Total:                                              6484.963 100.0%

Memory usage: 1008.99 MiB
Date: Mon Mar 27 10:28:54 2023
