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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 08:52:52 2023
Arch:   x86_64
Pid:    69909
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: 182.03 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        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Au Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 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 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Pd     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 Au     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 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 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 08:55:01  -148.319176
iter:   2 08:55:44  -139.457440  -1.30  -1.21
iter:   3 08:56:26  -149.198223  -1.42  -1.27
iter:   4 08:57:08  -136.849412  -1.29  -1.23
iter:   5 08:57:52  -127.355945  -0.58  -1.32
iter:   6 08:58:38  -119.587690  -1.72  -1.72
iter:   7 08:59:23  -116.546664  -2.04  -1.82
iter:   8 09:00:08  -116.079544  -2.28  -1.86
iter:   9 09:00:53  -118.974994  -2.10  -1.97
iter:  10 09:01:38  -115.090235  -2.47  -1.86
iter:  11 09:02:23  -115.156013  -2.85  -2.16
iter:  12 09:03:08  -115.087122c -3.06  -2.20
iter:  13 09:03:53  -114.879513c -3.21  -2.21
iter:  14 09:04:38  -114.727240  -2.87  -2.33
iter:  15 09:05:23  -114.736086c -3.68  -2.59
iter:  16 09:06:07  -114.741978c -3.89  -2.64
iter:  17 09:06:52  -114.703082c -4.22  -2.62
iter:  18 09:07:37  -114.689267c -3.83  -2.86
iter:  19 09:08:22  -114.688385c -4.38  -3.05
iter:  20 09:09:07  -114.687814c -4.92  -3.23
iter:  21 09:09:52  -114.687066c -4.96  -3.32
iter:  22 09:10:37  -114.694763c -5.01  -3.51
iter:  23 09:11:22  -114.686035c -5.25  -3.15
iter:  24 09:12:08  -114.685966c -5.82  -3.71
iter:  25 09:12:52  -114.685802c -6.53  -3.77
iter:  26 09:13:37  -114.685829c -6.21  -3.83
iter:  27 09:14:22  -114.685931c -6.15  -3.89
iter:  28 09:15:07  -114.685903c -6.47  -3.97
iter:  29 09:15:52  -114.686487c -6.22  -4.09c
iter:  30 09:16:37  -114.685981c -6.87  -3.99
iter:  31 09:17:22  -114.686012c -7.52c -4.65c

Converged after 31 iterations.

Dipole moment: (-3.277121, -0.185912, -0.002089) |e|*Ang

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

Kinetic:       -179.101537
Potential:      +12.181440
External:        +0.000000
XC:             +56.280636
Entropy (-ST):   -2.185592
Local:           -2.953754
--------------------------
Free energy:   -115.778808
Extrapolated:  -114.686012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48731    1.45205
  0   299     -0.45845    1.33012
  0   300     -0.43852    1.23860
  0   301     -0.41104    1.10549

  1   298     -0.43566    1.22506
  1   299     -0.41785    1.13906
  1   300     -0.37955    0.94849
  1   301     -0.34411    0.77516


Fermi level: -0.38986

No gap

Forces in eV/Ang:
  0 Pd   -0.04178    0.08825    0.05791
  1 Pd   -0.12084    0.11800   -0.02534
  2 Pd   -0.10564    0.11075   -0.12171
  3 Au   -0.17062    0.00693   -0.30660
  4 Pd   -0.14443    0.00541   -0.10390
  5 Pd   -0.12853    0.13419   -0.03340
  6 Au    0.17607    0.15245    0.13592
  7 Pd   -0.00261   -0.12156    0.23406
  8 Pd    0.11978   -0.12037    0.02733
  9 Pd   -0.08625   -0.07167    0.08443
 10 Pd    0.09509   -0.09585    0.18209
 11 Pd    0.01420   -0.13659    0.06140
 12 Pd   -0.07303   -0.10581   -0.07897
 13 Pd   -0.12131   -0.00868   -0.19066
 14 Pd   -0.14233   -0.00746   -0.14473
 15 Au    0.00421   -0.17169    0.18439
 16 Pd    0.00470   -0.10152    0.17778
 17 Pd   -0.17005    0.10863    0.08689
 18 Pd   -0.01242    0.12461   -0.09589
 19 Pd   -0.08936    0.09634   -0.14358
 20 Pd    0.04556   -0.04551   -0.07258
 21 Pd    0.13434    0.00297    0.12587
 22 Au    0.15283    0.16182   -0.15961
 23 Pd    0.12201    0.04198    0.00849
 24 Pd    0.14229   -0.11397    0.01106
 25 Pd    0.12346    0.12488   -0.27422
 26 Au   -0.17588   -0.05209   -0.01950
 27 Au    0.01200   -0.33064    0.13363
 28 Pd   -0.12483   -0.13342    0.03063
 29 Pd    0.08406    0.04558    0.19771
 30 Pd   -0.08861    0.03658    0.05479
 31 Au   -0.01111    0.00210   -0.31587
 32 Pd    0.07998   -0.11111   -0.08673
 33 Pd    0.11421   -0.04320    0.03198
 34 Pd    0.15163    0.12491   -0.00453
 35 Pd   -0.01234   -0.13751   -0.13936
 36 Pd   -0.00258    0.04717    0.09750
 37 Pd    0.17009    0.23162   -0.05513
 38 Au    0.00744    0.17824    0.48478
 39 Pd    0.08175   -0.03463   -0.02896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984031    0.008825   10.005791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981573    2.017247    9.997466    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977645    2.016522   11.993276    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976595    0.000693   11.974788    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973766    0.000541   14.000505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980804    2.018866   14.007555    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005816    2.020692   16.029934    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993395   -0.012156   16.039748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000187   -0.012037   18.024522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985031    1.998281   18.030232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997718    4.001310   10.018209    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995077    6.002683   10.006140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980906    6.005761   11.997550    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981526    4.010026   11.986382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973976    4.010149   13.996422    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994077    5.999173   14.029334    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988679    6.006190   16.034120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976651    4.021758   16.025031    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986967    4.023356   18.012200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984720    6.025976   18.007431    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.003660   -0.004551    9.992742    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.996196    2.005744   10.012587    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.014387    2.021630   11.989487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994963    0.004198   12.006296    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013333   -0.011397   14.012001    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995108    2.017935   13.983473    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.981516    2.000238   16.014392    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.983962   -0.033064   16.029705    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986621   -0.013342   18.024853    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991167    2.010006   18.041561    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990243    4.014553   10.005479    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.981651    6.016552    9.968413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.007102    6.005231   11.996775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994183    4.006575   12.008645    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.014267    4.023386   14.010442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981528    6.002591   13.996959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998846    6.021060   16.026092    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.999770    4.034057   16.010830    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999848    4.028718   18.070268    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990937    6.012879   18.018894    ( 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 09:18:33  -118.401542  -1.75
iter:   2 09:19:19  -138.781452  -1.49  -1.95
iter:   3 09:20:05  -116.784873  -2.04  -1.55
iter:   4 09:20:51  -115.017727  -2.49  -2.14
iter:   5 09:21:37  -114.877905  -3.29  -2.50
iter:   6 09:22:23  -114.877199c -3.16  -2.65
iter:   7 09:23:03  -114.823099c -3.96  -2.68
iter:   8 09:23:44  -114.796035c -4.25  -2.83
iter:   9 09:24:25  -114.792458c -4.26  -3.08
iter:  10 09:25:05  -114.792744c -4.75  -3.20
iter:  11 09:25:45  -114.790935c -5.35  -3.24
iter:  12 09:26:27  -114.790902c -4.80  -3.32
iter:  13 09:27:09  -114.791182c -5.09  -3.49
iter:  14 09:27:50  -114.791040c -5.70  -3.50
iter:  15 09:28:33  -114.790627c -5.53  -3.67
iter:  16 09:29:14  -114.790225c -5.66  -3.82
iter:  17 09:29:57  -114.790344c -6.08  -3.90
iter:  18 09:30:48  -114.789907c -6.03  -3.91
iter:  19 09:31:47  -114.789976c -6.46  -4.16c
iter:  20 09:32:45  -114.789735c -6.70  -4.17c
iter:  21 09:33:44  -114.789814c -6.89  -4.28c
iter:  22 09:34:42  -114.789831c -7.11  -4.50c
iter:  23 09:35:38  -114.789809c -7.28  -4.58c
iter:  24 09:36:25  -114.789872c -7.56c -4.59c

Converged after 24 iterations.

Dipole moment: (-2.329137, 3.093558, -0.004186) |e|*Ang

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

Kinetic:       -183.466692
Potential:      +15.973097
External:        +0.000000
XC:             +56.782969
Entropy (-ST):   -2.190864
Local:           -2.983814
--------------------------
Free energy:   -115.885304
Extrapolated:  -114.789872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48226    1.42378
  0   299     -0.45947    1.32598
  0   300     -0.44086    1.24051
  0   301     -0.40931    1.08730

  1   298     -0.43816    1.22772
  1   299     -0.42106    1.14528
  1   300     -0.38439    0.96293
  1   301     -0.34990    0.79351


Fermi level: -0.39180

No gap

Forces in eV/Ang:
  0 Pd   -0.07371    0.02216   -0.03393
  1 Pd   -0.04379    0.06429   -0.05889
  2 Pd    0.02583    0.01076   -0.02429
  3 Au    0.04706   -0.00425    0.03087
  4 Pd    0.00058   -0.01157    0.01769
  5 Pd   -0.00305    0.00219   -0.10964
  6 Au   -0.09124   -0.07848    0.01388
  7 Pd   -0.05207   -0.02676   -0.02579
  8 Pd    0.03380   -0.03921    0.05186
  9 Pd    0.00054    0.00589    0.10484
 10 Pd    0.00790   -0.01933    0.02024
 11 Pd    0.00291   -0.08494   -0.00322
 12 Pd   -0.03297   -0.01054   -0.04982
 13 Pd   -0.00466    0.00528    0.01650
 14 Pd   -0.01577    0.01462   -0.05894
 15 Au   -0.02528    0.04183   -0.05310
 16 Pd    0.00864    0.00761   -0.02587
 17 Pd    0.07389    0.01323    0.10262
 18 Pd   -0.01795    0.07409    0.04802
 19 Pd   -0.03924    0.01626   -0.00046
 20 Pd    0.04204   -0.01994   -0.01277
 21 Pd    0.07861    0.01167    0.00329
 22 Au   -0.07749   -0.03751   -0.01053
 23 Pd    0.00168   -0.06580   -0.05218
 24 Pd   -0.01843   -0.00499   -0.10656
 25 Pd    0.02667   -0.02311    0.09864
 26 Au    0.06999    0.08926    0.05243
 27 Au    0.06339    0.09750    0.02498
 28 Pd   -0.03935   -0.04898    0.05386
 29 Pd    0.00644    0.02696   -0.00450
 30 Pd   -0.01444    0.04099   -0.01827
 31 Au    0.01318   -0.02022   -0.19960
 32 Pd    0.01221    0.00994   -0.04438
 33 Pd    0.02400    0.09029   -0.11346
 34 Pd    0.02653    0.00053    0.03487
 35 Pd    0.02051   -0.01733   -0.08223
 36 Pd   -0.01026   -0.09064    0.08006
 37 Pd   -0.06424   -0.02600    0.03462
 38 Au    0.00623    0.03447    0.20686
 39 Pd    0.03913   -0.05162    0.09497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975363    0.012925   10.003323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974528    2.026417    9.990699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978309    2.019852   11.988289    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.978236    0.000378   11.972023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970977   -0.000584   14.000337    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977942    2.021747   13.995228    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999581    2.015348   16.034093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987803   -0.017403   16.041621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006148   -0.018585   18.030581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983387    1.997493   18.043055    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000435    3.997361   10.023956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995667    5.990948   10.007009    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975956    6.002552   11.990690    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978637    4.010417   11.984375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969490    4.011558   13.987294    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991470    6.000238   14.027321    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989691    6.004996   16.034874    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981159    4.025309   16.037666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984812    4.033699   18.015419    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978782    6.029607   18.004549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.009032   -0.007572    9.989950    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.007212    2.007044   10.015421    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.009156    2.020831   11.985217    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997549   -0.001977   12.000911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014179   -0.014176   14.000879    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000382    2.017940   13.988560    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.985493    2.008710   16.019586    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.990945   -0.029212   16.035001    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.979970   -0.021188   18.031189    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993511    2.013774   18.044983    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986959    4.019637   10.004616    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982834    6.014442    9.940939    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009980    6.004096   11.990340    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.998991    4.015331   11.997202    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.020083    4.025907   14.014063    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983467    5.998034   13.985459    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997703    6.012344   16.036536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996290    4.035861   16.013426    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000657    4.035904   18.101848    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.996714    6.006703   18.028429    ( 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 09:37:36  -116.104854  -2.40
iter:   2 09:38:24  -127.055811  -1.87  -2.15
iter:   3 09:39:12  -115.690083  -2.35  -1.72
iter:   4 09:40:00  -114.892439  -2.96  -2.31
iter:   5 09:40:48  -114.844341  -3.64  -2.77
iter:   6 09:41:36  -114.844713c -4.07  -2.92
iter:   7 09:42:23  -114.820392c -4.66  -2.95
iter:   8 09:43:12  -114.818139c -4.65  -3.29
iter:   9 09:43:59  -114.816932c -5.07  -3.42
iter:  10 09:44:47  -114.816360c -5.67  -3.54
iter:  11 09:45:34  -114.816785c -5.54  -3.65
iter:  12 09:46:23  -114.816449c -5.70  -3.77
iter:  13 09:47:10  -114.816724c -6.29  -3.82
iter:  14 09:47:58  -114.816470c -6.54  -3.98
iter:  15 09:48:46  -114.816433c -6.06  -4.01c
iter:  16 09:49:35  -114.816426c -6.46  -4.18c
iter:  17 09:50:22  -114.816278c -6.97  -4.19c
iter:  18 09:51:10  -114.816264c -6.98  -4.27c
iter:  19 09:51:58  -114.816029c -6.66  -4.31c
iter:  20 09:52:45  -114.816134c -7.50c -4.31c

Converged after 20 iterations.

Dipole moment: (-1.919333, 4.237984, -0.005172) |e|*Ang

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

Kinetic:       -186.389217
Potential:      +18.373766
External:        +0.000000
XC:             +57.282820
Entropy (-ST):   -2.190385
Local:           -2.988311
--------------------------
Free energy:   -115.911327
Extrapolated:  -114.816134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48089    1.40998
  0   299     -0.46063    1.32240
  0   300     -0.44296    1.24114
  0   301     -0.41167    1.08928

  1   298     -0.43917    1.22319
  1   299     -0.42392    1.14962
  1   300     -0.38596    0.96099
  1   301     -0.35389    0.80321


Fermi level: -0.39377

No gap

Forces in eV/Ang:
  0 Pd   -0.01200   -0.00436   -0.02127
  1 Pd   -0.00806    0.00807   -0.04012
  2 Pd    0.00913   -0.04134    0.02395
  3 Au   -0.00340   -0.02344   -0.02822
  4 Pd    0.01726   -0.01332   -0.01464
  5 Pd    0.00995    0.00683    0.03047
  6 Au    0.03149    0.02041    0.00913
  7 Pd    0.03245    0.06136   -0.06082
  8 Pd    0.00381   -0.01288    0.05343
  9 Pd    0.00801    0.01173    0.02755
 10 Pd   -0.00679    0.01009   -0.04595
 11 Pd   -0.01321   -0.01755   -0.00630
 12 Pd    0.01087    0.04894   -0.05715
 13 Pd    0.03969    0.01946    0.05179
 14 Pd    0.02579   -0.00497    0.03388
 15 Au    0.00377    0.00653   -0.04139
 16 Pd   -0.03096   -0.00673   -0.06235
 17 Pd    0.02734   -0.06110    0.03072
 18 Pd   -0.00578    0.01521    0.02847
 19 Pd   -0.01801   -0.00482    0.04609
 20 Pd    0.01576    0.00013   -0.00505
 21 Pd    0.00888    0.01690    0.00097
 22 Au    0.01601    0.00178   -0.01127
 23 Pd   -0.01318   -0.02006   -0.04217
 24 Pd    0.00602    0.01031    0.02312
 25 Pd   -0.03302   -0.01558    0.00826
 26 Au   -0.00917    0.00253    0.05468
 27 Au   -0.06241    0.00073    0.01365
 28 Pd   -0.00419   -0.01109   -0.00721
 29 Pd   -0.01333    0.01897    0.00312
 30 Pd    0.00824    0.00097   -0.01883
 31 Au    0.01467   -0.01610   -0.14235
 32 Pd    0.00212    0.00276   -0.03530
 33 Pd   -0.05627    0.00206   -0.07294
 34 Pd   -0.01148   -0.01617   -0.01750
 35 Pd   -0.00440    0.03492    0.02699
 36 Pd    0.03504   -0.00163    0.01767
 37 Pd   -0.03096   -0.01359    0.04451
 38 Au   -0.00200   -0.00551    0.13302
 39 Pd    0.02035   -0.00254    0.05155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.969747    0.014684    9.999821    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969671    2.032193    9.982373    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979163    2.016613   11.988481    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.977515   -0.002757   11.965346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971136   -0.002774   13.997755    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977216    2.024689   13.993554    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001952    2.016538   16.037906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989530   -0.012477   16.035943    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.009969   -0.023845   18.040332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983194    1.998245   18.052765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001311    3.996365   10.021603    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994299    5.982705   10.006936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974756    6.006858   11.979800    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981793    4.013058   11.989081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970019    4.011490   13.986814    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.990836    6.000542   14.022157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986154    6.003002   16.028174    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985685    4.019594   16.047720    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983042    4.040956   18.019960    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973308    6.031148   18.008407    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013707   -0.009153    9.987641    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.014002    2.009824   10.017535    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.009827    2.021662   11.980938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997698   -0.007046   11.993126    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016170   -0.014734   13.999044    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999151    2.016658   13.990256    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.985020    2.012459   16.028843    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.986003   -0.029367   16.039886    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.975766   -0.026863   18.033223    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993310    2.018158   18.048057    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986060    4.022216   10.002118    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.985190    6.011439    9.908543    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011992    6.003300   11.982424    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994489    4.019197   11.982902    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022047    4.025657   14.013364    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983677    5.999744   13.983074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001724    6.008574   16.043997    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991747    4.036258   16.020011    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000799    4.039402   18.135836    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.002376    6.003452   18.039135    ( 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 09:53:55  -115.582193  -2.58
iter:   2 09:54:43  -120.071724  -2.23  -2.26
iter:   3 09:55:30  -115.472134  -2.54  -1.91
iter:   4 09:56:18  -114.874006  -3.32  -2.36
iter:   5 09:57:05  -114.845017  -3.95  -2.93
iter:   6 09:57:52  -114.836340c -4.37  -3.10
iter:   7 09:58:40  -114.833407c -4.84  -3.34
iter:   8 09:59:28  -114.832629c -5.01  -3.48
iter:   9 10:00:16  -114.832262c -5.54  -3.58
iter:  10 10:01:05  -114.832235c -5.74  -3.57
iter:  11 10:01:53  -114.832068c -5.93  -3.76
iter:  12 10:02:40  -114.832006c -5.91  -3.92
iter:  13 10:03:29  -114.831960c -6.36  -3.96
iter:  14 10:04:15  -114.831863c -6.42  -4.13c
iter:  15 10:05:03  -114.831991c -6.44  -4.29c
iter:  16 10:05:50  -114.831798c -7.02  -4.34c
iter:  17 10:06:37  -114.831818c -7.44c -4.49c

Converged after 17 iterations.

Dipole moment: (-1.835106, 5.002235, -0.005799) |e|*Ang

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

Kinetic:       -190.154312
Potential:      +21.516080
External:        +0.000000
XC:             +57.888100
Entropy (-ST):   -2.189295
Local:           -2.987037
--------------------------
Free energy:   -115.926465
Extrapolated:  -114.831818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48322    1.40211
  0   299     -0.46302    1.31417
  0   300     -0.44723    1.24139
  0   301     -0.41582    1.08893

  1   298     -0.44201    1.21666
  1   299     -0.42888    1.15327
  1   300     -0.38854    0.95281
  1   301     -0.35979    0.81135


Fermi level: -0.39798

No gap

Forces in eV/Ang:
  0 Pd    0.01387   -0.00490   -0.04230
  1 Pd    0.01330   -0.01142   -0.01045
  2 Pd    0.00761   -0.00678    0.03184
  3 Au    0.02139    0.02069   -0.02689
  4 Pd   -0.00326    0.00875    0.00619
  5 Pd    0.02682   -0.01488    0.02436
  6 Au    0.00016   -0.00141    0.01670
  7 Pd    0.01344    0.01154   -0.02201
  8 Pd   -0.01357    0.00894    0.00343
  9 Pd   -0.00038   -0.00009    0.02507
 10 Pd    0.00290    0.00909   -0.04642
 11 Pd   -0.00816    0.00662   -0.03503
 12 Pd   -0.02144    0.00027   -0.02744
 13 Pd    0.00846   -0.01225    0.01400
 14 Pd   -0.01153   -0.00055    0.01438
 15 Au    0.03044   -0.00722    0.02030
 16 Pd    0.00069    0.01249   -0.02345
 17 Pd    0.02331    0.00999    0.00797
 18 Pd    0.00466   -0.00958    0.02425
 19 Pd   -0.00627   -0.00553    0.02095
 20 Pd   -0.00121    0.00868   -0.01690
 21 Pd   -0.01538    0.00703   -0.03108
 22 Au   -0.00260   -0.02201   -0.00416
 23 Pd   -0.02256   -0.01288   -0.02407
 24 Pd   -0.00739    0.01422    0.01748
 25 Pd   -0.01864   -0.00189   -0.00531
 26 Au   -0.00700    0.00301    0.03941
 27 Au   -0.00450    0.00615    0.02126
 28 Pd   -0.00111    0.00014    0.00741
 29 Pd   -0.00033   -0.00063    0.01315
 30 Pd   -0.00090   -0.01704   -0.04343
 31 Au    0.00728   -0.00653   -0.07744
 32 Pd    0.02259    0.01814   -0.02162
 33 Pd   -0.00281    0.01001    0.00320
 34 Pd   -0.00443   -0.00545   -0.00784
 35 Pd   -0.00694    0.00487    0.02005
 36 Pd   -0.01534   -0.01738    0.00588
 37 Pd   -0.01590   -0.01638    0.03030
 38 Au   -0.01031   -0.00462    0.05866
 39 Pd    0.00934    0.02225    0.03289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967763    0.015682    9.991420    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.967969    2.034951    9.975737    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980518    2.014970   11.992310    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.980248   -0.001012   11.956704    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969794   -0.002589   13.997183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980175    2.024620   13.994423    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002576    2.016451   16.043356    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991473   -0.009675   16.030959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010971   -0.026325   18.046419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982507    1.998222   18.063492    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002908    3.996370   10.014835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992548    5.977590   10.001798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969831    6.008014   11.969170    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983699    4.012405   11.992488    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967288    4.011584   13.986866    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994853    5.999204   14.023180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984823    6.003515   16.022141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991597    4.019451   16.055925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982559    4.044892   18.026041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.968567    6.031896   18.012505    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016692   -0.009170    9.983271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.016966    2.012413   10.014538    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.009337    2.018994   11.977130    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995070   -0.012261   11.984956    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016515   -0.013595   13.999109    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996950    2.016166   13.990202    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.983831    2.015886   16.040002    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984235   -0.028870   16.046717    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.972179   -0.031154   18.036450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993815    2.020834   18.052686    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984690    4.021708    9.994257    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.987561    6.008707    9.876149    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.017145    6.005219   11.974107    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993139    4.023839   11.975052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.023692    4.025500   14.012412    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982979    6.000102   13.982759    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000987    6.002852   16.050360    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987148    4.034912   16.027992    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999421    4.042030   18.167246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.007630    6.004286   18.050636    ( 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 10:07:49  -115.469506  -2.62
iter:   2 10:08:36  -116.437800  -2.43  -2.27
iter:   3 10:09:23  -116.132664  -2.70  -2.15
iter:   4 10:10:10  -114.864080  -3.38  -2.18
iter:   5 10:10:57  -114.849561  -4.29  -3.05
iter:   6 10:11:44  -114.842156c -4.42  -3.17
iter:   7 10:12:32  -114.839322c -4.72  -3.36
iter:   8 10:13:19  -114.839347c -5.37  -3.51
iter:   9 10:14:07  -114.838843c -5.89  -3.62
iter:  10 10:14:54  -114.839672c -5.78  -3.68
iter:  11 10:15:41  -114.838975c -5.74  -3.76
iter:  12 10:16:28  -114.838997c -6.35  -3.96
iter:  13 10:17:15  -114.838964c -6.55  -4.14c
iter:  14 10:18:02  -114.838767c -6.40  -4.23c
iter:  15 10:18:49  -114.838926c -6.84  -4.31c
iter:  16 10:19:37  -114.838718c -7.09  -4.29c
iter:  17 10:20:24  -114.838713c -7.53c -4.49c

Converged after 17 iterations.

Dipole moment: (-1.843097, 5.207329, -0.005247) |e|*Ang

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

Kinetic:       -193.859364
Potential:      +24.578240
External:        +0.000000
XC:             +58.536937
Entropy (-ST):   -2.188301
Local:           -3.000376
--------------------------
Free energy:   -115.932864
Extrapolated:  -114.838713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48669    1.40084
  0   299     -0.46536    1.30772
  0   300     -0.45116    1.24213
  0   301     -0.41913    1.08666

  1   298     -0.44560    1.21579
  1   299     -0.43357    1.15774
  1   300     -0.38811    0.93185
  1   301     -0.36540    0.82020


Fermi level: -0.40176

No gap

Forces in eV/Ang:
  0 Pd    0.01884   -0.00097   -0.02209
  1 Pd    0.01218   -0.01192    0.00861
  2 Pd   -0.00796    0.00397   -0.00904
  3 Au   -0.01175   -0.01855    0.00586
  4 Pd    0.00357   -0.00103   -0.01024
  5 Pd    0.01340   -0.00721    0.03139
  6 Au    0.00537    0.01324    0.00185
  7 Pd    0.00023   -0.00629    0.02235
  8 Pd   -0.00721    0.01523   -0.02234
  9 Pd   -0.00337   -0.00326    0.00388
 10 Pd    0.00131   -0.00392   -0.01984
 11 Pd    0.00113    0.01986   -0.02107
 12 Pd    0.01123    0.00248    0.00983
 13 Pd   -0.00372    0.00004   -0.01830
 14 Pd    0.00110    0.00289    0.01838
 15 Au    0.00472    0.00561   -0.01923
 16 Pd    0.00528    0.00238    0.02038
 17 Pd   -0.01199    0.00418   -0.00274
 18 Pd    0.01049   -0.01584    0.00182
 19 Pd    0.00026   -0.00181    0.00298
 20 Pd   -0.00133    0.00222   -0.03458
 21 Pd   -0.01693    0.00288   -0.02141
 22 Au    0.01625    0.00952   -0.00748
 23 Pd    0.00265    0.00552   -0.01222
 24 Pd    0.00347    0.00327    0.02169
 25 Pd   -0.01590   -0.00183    0.00192
 26 Au    0.00256    0.00157    0.01814
 27 Au   -0.00665   -0.00294    0.00214
 28 Pd    0.00042    0.00560    0.00757
 29 Pd   -0.00392   -0.00498    0.02149
 30 Pd    0.00374   -0.01782   -0.02143
 31 Au   -0.00329   -0.00408   -0.01180
 32 Pd    0.00062    0.00284   -0.01417
 33 Pd    0.00189   -0.00891    0.00736
 34 Pd    0.00293   -0.01138   -0.00562
 35 Pd   -0.01317    0.00442    0.02497
 36 Pd    0.00436    0.00180    0.01441
 37 Pd    0.00111   -0.00182    0.02130
 38 Au   -0.00570    0.00053   -0.00496
 39 Pd   -0.00881    0.01623   -0.00150

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.381    17.380   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.753    69.753   1.3% ||
Hamiltonian:                                10.390     0.068   0.0% |
 Atomic:                                     1.718     0.786   0.0% |
  XC Correction:                             0.932     0.932   0.0% |
 Calculate atomic Hamiltonians:              5.055     5.055   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.497     3.497   0.1% |
LCAO initialization:                        74.727     0.494   0.0% |
 LCAO eigensolver:                           7.352     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.413     0.413   0.0% |
  Potential matrix:                          6.808     6.808   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              65.249    65.249   1.2% |
 Set positions (LCAO WFS):                   1.631     0.377   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.873     0.873   0.0% |
  ST tci:                                    0.293     0.293   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.824     0.824   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5060.118   103.925   2.0% ||
 Davidson:                                4370.338   879.678  16.7% |------|
  Apply H:                                 423.712   415.000   7.9% |--|
   HMM T:                                    8.712     8.712   0.2% |
  Subspace diag:                           751.566     0.030   0.0% |
   calc_h_matrix:                          543.664   124.212   2.4% ||
    Apply H:                               419.452   410.332   7.8% |--|
     HMM T:                                  9.120     9.120   0.2% |
   diagonalize:                             14.657    14.657   0.3% |
   rotate_psi:                             193.215   193.215   3.7% ||
  calc. matrices:                         1607.919   768.189  14.6% |-----|
   Apply H:                                839.730   822.413  15.6% |-----|
    HMM T:                                  17.317    17.317   0.3% |
  diagonalize:                             337.519   337.519   6.4% |--|
  rotate_psi:                              369.943   369.943   7.0% |--|
 Density:                                  355.082     0.006   0.0% |
  Atomic density matrices:                   1.352     1.352   0.0% |
  Mix:                                     127.995   127.995   2.4% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          225.625   225.620   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              213.388     1.218   0.0% |
  Atomic:                                   40.635    21.130   0.4% |
   XC Correction:                           19.505    19.505   0.4% |
  Calculate atomic Hamiltonians:           104.468   104.468   2.0% ||
  Communicate:                               0.246     0.246   0.0% |
  Poisson:                                   0.798     0.798   0.0% |
  XC 3D grid:                               66.022    66.022   1.3% ||
 Orthonormalize:                            17.386     0.002   0.0% |
  calc_s_matrix:                             2.871     2.871   0.1% |
  inverse-cholesky:                          0.261     0.261   0.0% |
  projections:                               9.711     9.711   0.2% |
  rotate_psi_s:                              4.541     4.541   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.341    33.341   0.6% |
-------------------------------------------------------------------
Total:                                              5266.564 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 10:20:39 2023
