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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 09:24:05 2023
Arch:   x86_64
Pid:    70136
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 ...

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

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

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: 185.77 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  |  
 |    PdAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     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 Pd     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 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:27:09  -148.857974
iter:   2 09:28:01  -139.874718  -1.28  -1.20
iter:   3 09:28:54  -146.996301  -1.45  -1.27
iter:   4 09:29:46  -139.017077  -1.26  -1.24
iter:   5 09:30:38  -130.496605  -0.58  -1.31
iter:   6 09:31:31  -121.549124  -1.65  -1.68
iter:   7 09:32:25  -116.875272  -1.83  -1.79
iter:   8 09:33:17  -116.624957  -2.34  -1.84
iter:   9 09:34:10  -118.025369  -2.19  -1.93
iter:  10 09:35:02  -115.277530  -2.40  -1.89
iter:  11 09:35:55  -115.184726  -2.77  -2.12
iter:  12 09:36:48  -115.221817c -3.05  -2.19
iter:  13 09:37:40  -114.996670c -3.17  -2.20
iter:  14 09:38:33  -114.917256  -2.92  -2.33
iter:  15 09:39:46  -114.916709c -3.68  -2.52
iter:  16 09:40:37  -115.084971c -3.66  -2.60
iter:  17 09:41:31  -114.878529c -3.66  -2.44
iter:  18 09:42:23  -114.874956c -3.87  -2.81
iter:  19 09:43:15  -114.873097c -4.47  -2.95
iter:  20 09:44:07  -114.869605c -4.52  -2.95
iter:  21 09:45:01  -114.869113c -4.78  -3.11
iter:  22 09:45:54  -114.868054c -4.94  -3.25
iter:  23 09:46:47  -114.867983c -5.37  -3.54
iter:  24 09:47:35  -114.867331c -6.06  -3.72
iter:  25 09:48:25  -114.867328c -5.96  -3.84
iter:  26 09:49:18  -114.867214c -6.50  -3.99
iter:  27 09:50:09  -114.867265c -6.74  -4.04c
iter:  28 09:50:59  -114.867309c -6.94  -4.08c
iter:  29 09:51:40  -114.867311c -7.17  -4.15c
iter:  30 09:52:27  -114.867510c -7.04  -4.14c
iter:  31 09:53:09  -114.867478c -7.04  -4.20c
iter:  32 09:53:50  -114.867577c -7.15  -4.32c
iter:  33 09:54:37  -114.867564c -7.72c -4.43c

Converged after 33 iterations.

Dipole moment: (-3.776829, -0.232779, 0.015564) |e|*Ang

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

Kinetic:       -183.179015
Potential:      +15.099584
External:        +0.000000
XC:             +57.234866
Entropy (-ST):   -2.184561
Local:           -2.930720
--------------------------
Free energy:   -115.959844
Extrapolated:  -114.867564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49626    1.46303
  0   299     -0.47073    1.35706
  0   300     -0.45047    1.26569
  0   301     -0.38589    0.94939

  1   298     -0.43553    1.19501
  1   299     -0.41047    1.07213
  1   300     -0.35615    0.80325
  1   301     -0.33987    0.72638


Fermi level: -0.39602

No gap

Forces in eV/Ang:
  0 Au    0.13457   -0.12778   -0.33997
  1 Pd    0.07875   -0.05092    0.05349
  2 Pd   -0.09138    0.04281    0.00677
  3 Pd    0.17178   -0.12188   -0.07456
  4 Pd   -0.13822   -0.27567   -0.12554
  5 Au   -0.00361   -0.34429   -0.36378
  6 Au   -0.33451    0.05741    0.12217
  7 Pd    0.17882   -0.36220    0.09143
  8 Au    0.01137   -0.17008    0.48259
  9 Pd    0.07413   -0.05907    0.21660
 10 Pd   -0.05031    0.08439    0.06597
 11 Pd    0.06949    0.04456    0.07575
 12 Pd   -0.10366   -0.03654    0.06408
 13 Au    0.00554    0.16936   -0.32607
 14 Pd   -0.39096    0.26007   -0.11818
 15 Pd   -0.01520    0.28417   -0.01848
 16 Pd   -0.09873   -0.04596   -0.04510
 17 Au    0.01022    0.51711    0.34033
 18 Pd   -0.14222    0.11921    0.02115
 19 Pd    0.07391    0.04590   -0.06346
 20 Pd   -0.09645   -0.09752    0.19327
 21 Au   -0.12756    0.13161   -0.32143
 22 Pd    0.08727   -0.10684   -0.10849
 23 Pd   -0.15402   -0.15025    0.19885
 24 Pd    0.13701   -0.26118   -0.12807
 25 Pd    0.00775   -0.00510   -0.26566
 26 Au    0.33043   -0.16200    0.31088
 27 Pd   -0.17039   -0.22443   -0.05773
 28 Pd   -0.00148   -0.11883   -0.10890
 29 Pd   -0.08361    0.07640    0.05862
 30 Pd    0.05840    0.07792    0.07159
 31 Pd   -0.09172   -0.09549    0.21016
 32 Pd    0.11296    0.11370   -0.05943
 33 Pd   -0.01285    0.15543    0.05697
 34 Pd    0.42063    0.27257   -0.13193
 35 Pd    0.00702    0.00044    0.02620
 36 Pd    0.10299    0.09814    0.06276
 37 Pd   -0.01127    0.23969    0.08863
 38 Pd    0.13895    0.11809    0.01420
 39 Pd   -0.08234   -0.09222   -0.21242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001666   -0.012778    9.966003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001532    2.000356   10.005349    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979071    2.009728   12.006124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010835   -0.012188   11.997991    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974387   -0.027567   13.998341    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993295    1.971019   13.974516    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.954758    2.011189   16.028559    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011539   -0.036220   16.025485    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.989346   -0.017008   18.070049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001070    1.999540   18.043449    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983178    4.019333   10.006597    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000606    6.020798   10.007575    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977843    6.012689   12.011855    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994211    4.027830   11.972840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.949113    4.036902   13.999076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992136    6.044759   14.009046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978336    6.011746   16.011833    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994678    4.062606   16.050375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973987    4.022816   18.023904    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001047    6.020932   18.015443    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989459   -0.009752   10.019327    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.970006    2.018608    9.967857    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.007831    1.994764   11.994598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967360   -0.015025   12.025332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012804   -0.026118   13.998088    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983537    2.004938   13.984328    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.032147    1.989247   16.047430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.965722   -0.022443   16.010569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998956   -0.011883   18.010900    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974401    2.013088   18.027651    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.004944    4.018687   10.007159    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973590    6.006793   10.021016    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010400    6.027713   11.999504    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981477    4.026438   12.011145    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.041167    4.038151   13.997702    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983464    6.016386   14.013515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009403    6.026156   16.022619    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981635    4.034863   16.025205    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012999    4.022704   18.023210    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974528    6.007120   18.000547    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:55:55  -119.140600  -1.46
iter:   2 09:56:41  -126.761412  -1.76  -1.95
iter:   3 09:57:26  -116.350808  -2.12  -1.69
iter:   4 09:58:10  -115.308565  -2.79  -2.16
iter:   5 09:58:49  -115.269165  -3.03  -2.46
iter:   6 09:59:28  -115.152395c -3.24  -2.47
iter:   7 10:00:12  -115.044424c -3.44  -2.57
iter:   8 10:00:53  -115.039242c -3.82  -2.88
iter:   9 10:01:35  -115.032761c -4.51  -2.97
iter:  10 10:02:15  -115.031741c -4.64  -3.06
iter:  11 10:02:57  -115.028327c -4.63  -3.14
iter:  12 10:03:39  -115.029668c -4.84  -3.32
iter:  13 10:04:26  -115.029956c -5.28  -3.36
iter:  14 10:05:16  -115.028577c -5.40  -3.48
iter:  15 10:06:06  -115.028688c -5.12  -3.58
iter:  16 10:06:55  -115.027926c -5.71  -3.72
iter:  17 10:07:44  -115.028072c -5.93  -3.79
iter:  18 10:08:34  -115.027945c -6.21  -3.87
iter:  19 10:09:21  -115.027645c -6.03  -3.96
iter:  20 10:10:10  -115.027883c -6.56  -4.09c
iter:  21 10:11:00  -115.027733c -6.87  -4.11c
iter:  22 10:11:49  -115.027794c -7.02  -4.27c
iter:  23 10:12:38  -115.027713c -6.67  -4.31c
iter:  24 10:13:27  -115.027783c -7.12  -4.46c
iter:  25 10:14:14  -115.027803c -7.43c -4.63c

Converged after 25 iterations.

Dipole moment: (-3.276202, 8.513149, 0.013764) |e|*Ang

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

Kinetic:       -186.719364
Potential:      +18.012571
External:        +0.000000
XC:             +57.757692
Entropy (-ST):   -2.196775
Local:           -2.980314
--------------------------
Free energy:   -116.126190
Extrapolated:  -115.027803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49533    1.44477
  0   299     -0.47277    1.34995
  0   300     -0.44940    1.24352
  0   301     -0.38869    0.94504

  1   298     -0.44045    1.20100
  1   299     -0.41805    1.09152
  1   300     -0.35580    0.78398
  1   301     -0.34997    0.75636


Fermi level: -0.39970

No gap

Forces in eV/Ang:
  0 Au   -0.01894   -0.03092   -0.12150
  1 Pd    0.02652   -0.04560    0.03077
  2 Pd   -0.08962   -0.05033   -0.13390
  3 Pd   -0.03692   -0.08960   -0.11260
  4 Pd   -0.05278   -0.03493    0.01378
  5 Au    0.03206    0.12850    0.20177
  6 Au    0.09987   -0.05778   -0.02449
  7 Pd   -0.05865    0.05376    0.03124
  8 Au   -0.02146   -0.05911    0.21893
  9 Pd    0.00088   -0.03091    0.00862
 10 Pd   -0.07562    0.04697    0.00106
 11 Pd    0.03629    0.04826   -0.03896
 12 Pd   -0.01221    0.06463   -0.05560
 13 Au    0.03761    0.02212    0.09745
 14 Pd    0.06472   -0.00298    0.01441
 15 Pd    0.01069   -0.02166   -0.06724
 16 Pd   -0.05895    0.10170    0.02955
 17 Au    0.05493   -0.19498   -0.17011
 18 Pd   -0.09490    0.06906    0.08018
 19 Pd    0.03291    0.08949    0.14210
 20 Pd    0.00008   -0.05714    0.03976
 21 Au   -0.00771   -0.00728   -0.15087
 22 Pd    0.06081    0.03477   -0.05283
 23 Pd    0.06556    0.02343   -0.11000
 24 Pd    0.04764   -0.02970    0.01827
 25 Pd   -0.02909   -0.02373   -0.06014
 26 Au   -0.12918    0.09691   -0.13130
 27 Pd    0.08676   -0.06623    0.01068
 28 Pd    0.02051   -0.11067    0.07012
 29 Pd    0.01180    0.00112    0.15521
 30 Pd    0.05933    0.05857   -0.00255
 31 Pd   -0.02756   -0.01139    0.07194
 32 Pd    0.00353   -0.01995   -0.01157
 33 Pd   -0.02471   -0.00824   -0.08351
 34 Pd   -0.05621   -0.01128    0.02827
 35 Pd   -0.01069    0.03054    0.02393
 36 Pd    0.05214   -0.00684   -0.02962
 37 Pd   -0.04855    0.04907    0.00105
 38 Pd    0.08725    0.06615    0.07714
 39 Pd   -0.02938   -0.01401   -0.01625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001878   -0.017650    9.949295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005247    1.995236   10.009090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969140    2.005564   11.993438    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009888   -0.022576   11.986117    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.967271   -0.035043   13.997771    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996303    1.978122   13.988324    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.959273    2.006532   16.028054    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008623   -0.036525   16.029842    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.987467   -0.025207   18.098204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002267    1.995701   18.047524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975201    4.025086   10.007689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005115    6.026076   10.004992    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975120    6.018312   12.007507    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997886    4.032486   11.977251    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.949423    4.040522   13.998678    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992929    6.046958   14.002347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971224    6.020769   16.013977    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.000078    4.051750   16.039239    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962788    4.031202   18.031880    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005300    6.030168   18.028062    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988018   -0.016673   10.026027    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.967354    2.019889    9.948621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.014950    1.996480   11.987923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971308   -0.015044   12.017812    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.019411   -0.032876   13.997909    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980875    2.002595   13.974596    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.024772    1.996070   16.039558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971450   -0.032138   16.010723    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000893   -0.024237   18.015961    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974272    2.014342   18.043355    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011487    4.025451   10.007991    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969580    6.004271   10.031042    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012434    6.027514   11.997507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978924    4.027985   12.004024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.042115    4.041167   13.998421    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982548    6.019309   14.016194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.015929    6.026976   16.020732    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.976829    4.043149   16.026636    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.023418    4.030795   18.030790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970485    6.004397   17.995806    ( 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 10:15:27  -116.254022  -2.42
iter:   2 10:16:15  -128.949837  -1.84  -2.16
iter:   3 10:17:00  -115.951512  -2.37  -1.68
iter:   4 10:17:43  -115.104531  -2.92  -2.32
iter:   5 10:18:30  -115.076219  -3.80  -2.89
iter:   6 10:19:15  -115.071989c -3.91  -3.02
iter:   7 10:20:01  -115.062374c -4.66  -3.07
iter:   8 10:20:49  -115.062087c -4.71  -3.26
iter:   9 10:21:36  -115.058849c -5.14  -3.32
iter:  10 10:22:21  -115.059390c -5.59  -3.50
iter:  11 10:23:08  -115.058716c -5.44  -3.53
iter:  12 10:23:54  -115.058694c -5.61  -3.74
iter:  13 10:24:41  -115.058828c -6.17  -3.82
iter:  14 10:25:28  -115.058642c -6.22  -3.92
iter:  15 10:26:15  -115.059028c -6.05  -3.94
iter:  16 10:27:00  -115.058503c -6.59  -3.95
iter:  17 10:27:46  -115.058463c -6.48  -4.11c
iter:  18 10:28:33  -115.058446c -6.83  -4.24c
iter:  19 10:29:18  -115.058312c -6.86  -4.28c
iter:  20 10:30:05  -115.058345c -7.19  -4.48c
iter:  21 10:30:52  -115.058303c -7.44c -4.64c

Converged after 21 iterations.

Dipole moment: (-3.110365, 11.564034, 0.013935) |e|*Ang

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

Kinetic:       -189.727616
Potential:      +20.511705
External:        +0.000000
XC:             +58.224197
Entropy (-ST):   -2.196756
Local:           -2.968211
--------------------------
Free energy:   -116.156681
Extrapolated:  -115.058303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49433    1.43604
  0   299     -0.47223    1.34242
  0   300     -0.44851    1.23380
  0   301     -0.39117    0.95157

  1   298     -0.44183    1.20202
  1   299     -0.42095    1.10008
  1   300     -0.35871    0.79231
  1   301     -0.35053    0.75349


Fermi level: -0.40087

No gap

Forces in eV/Ang:
  0 Au   -0.03472   -0.00723   -0.09933
  1 Pd    0.00967   -0.00427    0.04981
  2 Pd    0.01947   -0.03275   -0.05463
  3 Pd   -0.05101    0.05372    0.03089
  4 Pd    0.03258    0.05490   -0.01389
  5 Au   -0.02348   -0.02198   -0.04652
  6 Au   -0.02249   -0.04116    0.05802
  7 Pd   -0.04738    0.01696    0.02789
  8 Au   -0.02847   -0.00190    0.12567
  9 Pd   -0.00507   -0.01155   -0.01168
 10 Pd   -0.01627    0.02860    0.01294
 11 Pd    0.01131   -0.01184   -0.04778
 12 Pd    0.00458    0.02243   -0.03986
 13 Au   -0.01724   -0.04707    0.03617
 14 Pd    0.02167   -0.02584    0.00084
 15 Pd   -0.00269   -0.00393    0.00600
 16 Pd    0.07321    0.00906    0.05707
 17 Au   -0.03233    0.01621    0.03130
 18 Pd   -0.01567    0.03567   -0.01262
 19 Pd    0.01572   -0.01509    0.02299
 20 Pd    0.03159   -0.02140   -0.00354
 21 Au   -0.00274   -0.02912   -0.12029
 22 Pd   -0.01320    0.00865   -0.00282
 23 Pd    0.04715    0.03813   -0.10319
 24 Pd   -0.02267    0.03889   -0.00399
 25 Pd    0.00863    0.00043    0.01952
 26 Au    0.03945   -0.01751    0.01494
 27 Pd    0.03842    0.09766    0.06753
 28 Pd    0.03354   -0.02267    0.01007
 29 Pd    0.00044   -0.02469    0.02050
 30 Pd    0.00855    0.02783   -0.01559
 31 Pd   -0.00547    0.01864    0.00425
 32 Pd    0.00244   -0.02005    0.03411
 33 Pd    0.00658   -0.03111   -0.01127
 34 Pd   -0.01478   -0.00640   -0.01590
 35 Pd    0.00330   -0.01882   -0.03757
 36 Pd   -0.06717   -0.01381   -0.01565
 37 Pd    0.02147   -0.07712   -0.02199
 38 Pd    0.01191    0.02480    0.03079
 39 Pd   -0.00799    0.01559    0.04407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.998335   -0.020319    9.932044    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007712    1.992946   10.015971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967790    2.000602   11.983111    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004213   -0.020336   11.985408    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968242   -0.031958   13.995818    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994707    1.977474   13.987181    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.957714    2.000498   16.034535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002699   -0.035383   16.034565    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.983696   -0.028482   18.122488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002238    1.993021   18.047984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970617    4.030347   10.009608    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008012    6.026622    9.998954    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974528    6.022632   12.001732    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997222    4.029133   11.982177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.951244    4.039334   13.998428    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992872    6.047763   14.000721    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976773    6.024737   16.020952    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998331    4.050796   16.039554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957022    4.038196   18.033206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008608    6.031690   18.034756    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990867   -0.021552   10.028234    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.965931    2.017323    9.928225    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016040    1.997830   11.985168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977600   -0.011085   12.004180    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.019366   -0.031301   13.997181    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980949    2.001844   13.973012    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.027241    1.996144   16.039107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977343   -0.024969   16.018164    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005264   -0.031127   18.018593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974131    2.012161   18.051028    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.014745    4.030956   10.006668    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967460    6.005320   10.035265    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013589    6.025423   12.000512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978770    4.025330   12.000472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.041535    4.041953   13.996667    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982617    6.018209   14.012976    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010860    6.025893   16.018471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977571    4.037810   16.024835    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.028497    4.036482   18.036787    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968091    6.005047   17.998721    ( 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 10:32:01  -115.660689  -2.76
iter:   2 10:32:47  -122.144024  -2.17  -2.31
iter:   3 10:33:33  -115.464834  -2.62  -1.83
iter:   4 10:34:18  -115.100081  -3.33  -2.48
iter:   5 10:35:04  -115.081582  -4.05  -3.01
iter:   6 10:35:50  -115.078259c -4.43  -3.22
iter:   7 10:36:36  -115.074489c -5.07  -3.30
iter:   8 10:37:22  -115.073828c -5.13  -3.53
iter:   9 10:38:09  -115.074072c -5.63  -3.65
iter:  10 10:38:54  -115.073293c -5.87  -3.69
iter:  11 10:39:41  -115.073558c -5.84  -3.86
iter:  12 10:40:29  -115.073333c -6.30  -4.04c
iter:  13 10:41:16  -115.073918c -6.33  -4.08c
iter:  14 10:42:01  -115.073270c -6.60  -3.98
iter:  15 10:42:48  -115.073209c -6.61  -4.35c
iter:  16 10:43:35  -115.073318c -7.15  -4.52c
iter:  17 10:44:20  -115.073255c -7.44c -4.54c

Converged after 17 iterations.

Dipole moment: (-2.905361, 11.469230, 0.014327) |e|*Ang

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

Kinetic:       -192.130908
Potential:      +22.487191
External:        +0.000000
XC:             +58.626844
Entropy (-ST):   -2.195485
Local:           -2.958640
--------------------------
Free energy:   -116.170998
Extrapolated:  -115.073255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49651    1.43126
  0   299     -0.47486    1.33920
  0   300     -0.45096    1.22956
  0   301     -0.39620    0.95994

  1   298     -0.44568    1.20439
  1   299     -0.42578    1.10741
  1   300     -0.36389    0.80104
  1   301     -0.35194    0.74440


Fermi level: -0.40422

No gap

Forces in eV/Ang:
  0 Au    0.00217   -0.00852   -0.08452
  1 Pd    0.00681    0.00460    0.00919
  2 Pd    0.00392   -0.00001   -0.03037
  3 Pd   -0.01631    0.01580    0.00304
  4 Pd    0.00033    0.02197   -0.00664
  5 Au   -0.01795   -0.02091   -0.02079
  6 Au    0.00251   -0.00208    0.05262
  7 Pd   -0.01064    0.01917    0.02759
  8 Au   -0.00946    0.00350    0.08849
  9 Pd    0.00462   -0.00211   -0.00703
 10 Pd    0.00745    0.01323   -0.00111
 11 Pd    0.00723   -0.02203   -0.01190
 12 Pd    0.02267   -0.00048   -0.01301
 13 Au   -0.02372   -0.00080   -0.02260
 14 Pd    0.00472   -0.01922   -0.00091
 15 Pd   -0.01654    0.00277    0.00765
 16 Pd    0.01467    0.00469    0.02310
 17 Au   -0.02016    0.00176    0.05321
 18 Pd    0.00028    0.00844   -0.00827
 19 Pd    0.01041   -0.02391    0.01683
 20 Pd    0.00599   -0.01453   -0.01526
 21 Au   -0.01269   -0.00042   -0.07850
 22 Pd    0.00947   -0.00567   -0.00681
 23 Pd    0.00339    0.02687   -0.02409
 24 Pd    0.00219    0.03136   -0.00990
 25 Pd    0.01978   -0.00711    0.00468
 26 Au    0.00510   -0.01732    0.04148
 27 Pd    0.00169    0.00935    0.02508
 28 Pd    0.01527    0.00568    0.00251
 29 Pd   -0.00925   -0.00608    0.02403
 30 Pd   -0.01310    0.00998   -0.01177
 31 Pd   -0.00806    0.00749   -0.03339
 32 Pd   -0.01900    0.00865    0.01839
 33 Pd    0.01824   -0.04010   -0.00358
 34 Pd   -0.01110   -0.02325    0.00104
 35 Pd    0.02633    0.02066   -0.00305
 36 Pd   -0.01027    0.00459   -0.01111
 37 Pd    0.02032   -0.01941   -0.00775
 38 Pd   -0.00812   -0.00270    0.00086
 39 Pd   -0.00651    0.00864    0.02359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.997150   -0.024574    9.903780    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011205    1.991207   10.022059    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965075    1.997071   11.969258    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998440   -0.019325   11.982357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.966749   -0.028823   13.993398    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991545    1.975005   13.986250    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.958242    1.995953   16.047023    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997286   -0.031884   16.043029    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.979666   -0.031845   18.158137    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003433    1.990236   18.048277    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.967479    4.036910   10.010724    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011997    6.024458    9.993246    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977401    6.026153   11.995478    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993692    4.028738   11.981480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.952666    4.036583   13.997919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990122    6.049526   13.999461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980123    6.029888   16.029013    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995355    4.048270   16.046476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951083    4.045511   18.034550    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013294    6.030734   18.044342    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992857   -0.028478   10.028619    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.962151    2.016448    9.898807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.020234    1.997849   11.980714    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982217   -0.004538   11.991362    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.021626   -0.027053   13.994896    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983774    1.999588   13.970192    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.027741    1.994777   16.044418    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981919   -0.022567   16.026265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.010641   -0.036955   18.021580    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.972309    2.010417   18.063314    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.015854    4.037330   10.004230    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963825    6.006394   10.034356    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011469    6.025973   12.004656    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981218    4.017510   11.996240    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.039970    4.039324   13.996036    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.987059    6.022084   14.011580    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008373    6.026482   16.014951    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980233    4.034185   16.023045    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.032501    4.041103   18.041949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.964595    6.006075   18.002852    ( 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 10:45:31  -115.627799  -2.59
iter:   2 10:46:18  -115.923071  -2.53  -2.30
iter:   3 10:47:03  -116.021446  -2.88  -2.31
iter:   4 10:47:50  -115.097945  -3.51  -2.24
iter:   5 10:48:36  -115.090073  -4.46  -3.07
iter:   6 10:49:21  -115.084879c -4.49  -3.18
iter:   7 10:50:08  -115.083025c -4.81  -3.35
iter:   8 10:50:55  -115.082919c -5.38  -3.55
iter:   9 10:51:41  -115.082502c -5.43  -3.62
iter:  10 10:52:27  -115.083786c -5.79  -3.77
iter:  11 10:53:13  -115.082663c -6.00  -3.71
iter:  12 10:53:57  -115.082678c -6.56  -3.98
iter:  13 10:54:43  -115.082521c -6.01  -4.04c
iter:  14 10:55:29  -115.082430c -6.58  -4.26c
iter:  15 10:56:14  -115.082407c -6.83  -4.37c
iter:  16 10:56:59  -115.082319c -7.14  -4.49c
iter:  17 10:57:44  -115.082444c -7.38  -4.61c
iter:  18 10:58:29  -115.082360c -7.77c -4.57c

Converged after 18 iterations.

Dipole moment: (-2.703263, 11.414772, 0.015648) |e|*Ang

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

Kinetic:       -195.579483
Potential:      +25.353444
External:        +0.000000
XC:             +59.217617
Entropy (-ST):   -2.194045
Local:           -2.976914
--------------------------
Free energy:   -116.179382
Extrapolated:  -115.082360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49835    1.42702
  0   299     -0.47688    1.33541
  0   300     -0.45318    1.22642
  0   301     -0.40193    0.97418

  1   298     -0.44911    1.20704
  1   299     -0.43050    1.11646
  1   300     -0.36960    0.81468
  1   301     -0.35157    0.72926


Fermi level: -0.40710

No gap

Forces in eV/Ang:
  0 Au    0.01646    0.00281   -0.02233
  1 Pd   -0.00130    0.00285   -0.02313
  2 Pd   -0.00339   -0.00322   -0.02672
  3 Pd   -0.00477    0.00469   -0.01299
  4 Pd   -0.00251    0.01036    0.01003
  5 Au   -0.00841   -0.00856   -0.01025
  6 Au   -0.01364   -0.00065    0.03003
  7 Pd    0.00326   -0.01159    0.01950
  8 Au    0.00894    0.00615    0.00475
  9 Pd    0.00290   -0.00250    0.02028
 10 Pd    0.00828   -0.01199   -0.02368
 11 Pd   -0.00655   -0.00873    0.00346
 12 Pd   -0.00710    0.00947   -0.00170
 13 Au    0.00165   -0.00134   -0.01852
 14 Pd   -0.00654   -0.00674    0.01008
 15 Pd   -0.01308    0.00700    0.03501
 16 Pd   -0.00064    0.00708    0.00879
 17 Au   -0.00171    0.02277    0.02465
 18 Pd    0.00747   -0.01029   -0.00079
 19 Pd   -0.00128   -0.01210   -0.00868
 20 Pd   -0.00837    0.00820   -0.01843
 21 Au   -0.00552    0.00963   -0.01368
 22 Pd    0.00674   -0.00247   -0.01158
 23 Pd    0.00181    0.00217   -0.00446
 24 Pd   -0.00013    0.01546    0.00527
 25 Pd    0.02105   -0.00366    0.03263
 26 Au    0.01439   -0.01021    0.02067
 27 Pd   -0.00340   -0.00507    0.00663
 28 Pd   -0.00542    0.01881   -0.00371
 29 Pd   -0.00555    0.00411    0.00015
 30 Pd   -0.01532   -0.01592    0.00380
 31 Pd    0.00225    0.00019   -0.02381
 32 Pd    0.00505    0.00300    0.02165
 33 Pd    0.00334   -0.00280    0.00442
 34 Pd    0.00538   -0.01356    0.00920
 35 Pd    0.01338    0.00105   -0.00458
 36 Pd    0.00191    0.00373   -0.01231
 37 Pd    0.00567    0.00550   -0.00276
 38 Pd   -0.01467   -0.01852   -0.02554
 39 Pd    0.00140    0.00044    0.00087

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.533    16.532   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.307    77.307   1.4% ||
Hamiltonian:                                12.058     0.078   0.0% |
 Atomic:                                     1.850     0.955   0.0% |
  XC Correction:                             0.896     0.896   0.0% |
 Calculate atomic Hamiltonians:              6.651     6.651   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 3.414     3.414   0.1% |
LCAO initialization:                        99.223     0.410   0.0% |
 LCAO eigensolver:                           6.806     0.004   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           0.489     0.489   0.0% |
  Potential matrix:                          6.125     6.125   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                              89.730    89.730   1.6% ||
 Set positions (LCAO WFS):                   2.278     1.137   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.818     0.818   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.803     0.803   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                                5439.252   101.535   1.8% ||
 Davidson:                                4662.295   859.286  15.1% |-----|
  Apply H:                                 476.052   464.389   8.2% |--|
   HMM T:                                   11.663    11.663   0.2% |
  Subspace diag:                           787.758     0.038   0.0% |
   calc_h_matrix:                          586.820   120.206   2.1% ||
    Apply H:                               466.614   454.622   8.0% |--|
     HMM T:                                 11.992    11.992   0.2% |
   diagonalize:                             15.784    15.784   0.3% |
   rotate_psi:                             185.116   185.116   3.3% ||
  calc. matrices:                         1680.473   732.050  12.9% |----|
   Apply H:                                948.423   925.088  16.3% |------|
    HMM T:                                  23.334    23.334   0.4% |
  diagonalize:                             509.904   509.904   9.0% |---|
  rotate_psi:                              348.824   348.824   6.1% |-|
 Density:                                  422.680     0.008   0.0% |
  Atomic density matrices:                   1.908     1.908   0.0% |
  Mix:                                     163.216   163.216   2.9% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          257.435   257.428   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              236.924     1.606   0.0% |
  Atomic:                                   38.467    19.407   0.3% |
   XC Correction:                           19.060    19.060   0.3% |
  Calculate atomic Hamiltonians:           128.967   128.967   2.3% ||
  Communicate:                               0.070     0.070   0.0% |
  Poisson:                                   0.991     0.991   0.0% |
  XC 3D grid:                               66.823    66.823   1.2% |
 Orthonormalize:                            15.816     0.003   0.0% |
  calc_s_matrix:                             2.510     2.510   0.0% |
  inverse-cholesky:                          0.272     0.272   0.0% |
  projections:                               8.885     8.885   0.2% |
  rotate_psi_s:                              4.146     4.146   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.078    35.078   0.6% |
-------------------------------------------------------------------
Total:                                              5680.301 100.0%

Memory usage: 1009.44 MiB
Date: Mon Mar 27 10:58:46 2023
