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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    33070
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.51 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:05  -151.328037
iter:   2 11:19:05  -141.934412  -1.31  -1.21
iter:   3 11:20:04  -141.728127  -1.53  -1.27
iter:   4 11:21:04  -183.799176  -0.83  -1.28
iter:   5 11:22:05  -142.583528  -0.67  -1.21
iter:   6 11:23:06  -125.826282  -1.59  -1.65
iter:   7 11:24:05  -119.941765  -1.63  -1.79
iter:   8 11:25:04  -120.697671  -2.41  -1.81
iter:   9 11:26:02  -118.586889  -2.23  -1.85
iter:  10 11:26:59  -117.478827  -2.44  -1.98
iter:  11 11:27:58  -117.364724  -2.60  -2.06
iter:  12 11:28:57  -117.274702c -3.02  -2.17
iter:  13 11:29:57  -117.403730c -3.22  -2.24
iter:  14 11:30:57  -117.255050c -3.11  -2.29
iter:  15 11:31:56  -117.093689  -3.04  -2.38
iter:  16 11:32:55  -117.208248c -3.58  -2.65
iter:  17 11:33:55  -117.071061c -3.97  -2.54
iter:  18 11:34:54  -117.045613c -3.82  -2.76
iter:  19 11:35:53  -117.044235c -4.00  -3.03
iter:  20 11:36:53  -117.042291c -4.70  -3.12
iter:  21 11:37:52  -117.041995c -5.29  -3.26
iter:  22 11:38:50  -117.041639c -4.89  -3.26
iter:  23 11:39:48  -117.041134c -5.49  -3.59
iter:  24 11:40:46  -117.041172c -5.99  -3.69
iter:  25 11:41:44  -117.040797c -6.38  -3.79
iter:  26 11:42:43  -117.040890c -6.15  -3.89
iter:  27 11:43:43  -117.040665c -6.08  -3.98
iter:  28 11:44:42  -117.040718c -6.86  -4.15c
iter:  29 11:45:40  -117.040717c -7.09  -4.32c
iter:  30 11:46:37  -117.040739c -6.85  -4.40c
iter:  31 11:47:36  -117.040813c -7.59c -4.53c

Converged after 31 iterations.

Dipole moment: (-5.351628, -0.120949, 0.234706) |e|*Ang

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

Kinetic:       -181.485107
Potential:       +9.735488
External:        +0.000000
XC:             +58.945644
Entropy (-ST):   -2.288599
Local:           -3.092539
--------------------------
Free energy:   -118.185113
Extrapolated:  -117.040813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26883    1.37338
  0   307     -0.24859    1.28318
  0   308     -0.21582    1.12663
  0   309     -0.18968    0.99659

  1   306     -0.23397    1.21467
  1   307     -0.20936    1.09471
  1   308     -0.19780    1.03719
  1   309     -0.17294    0.91310


Fermi level: -0.19036

No gap

Forces in eV/Ang:
  0 Pd   -0.03729    0.08216    0.05351
  1 Pd   -0.06656    0.19968    0.05695
  2 Pd   -0.01466    0.01289   -0.32502
  3 Au   -0.21199    0.01237    0.07561
  4 Pd    0.15160   -0.13491    0.01522
  5 Pd    0.01405    0.01678   -0.02113
  6 Pd    0.33316   -0.15022    0.33448
  7 Pd   -0.12400   -0.10548    0.19189
  8 Pd    0.13684    0.00269   -0.09619
  9 Pd   -0.11715    0.04037    0.20604
 10 Pd    0.09928   -0.08519    0.15739
 11 Pd   -0.07579   -0.22492    0.06551
 12 Pd    0.02922   -0.00684   -0.05246
 13 Pd    0.10076   -0.00746   -0.22101
 14 Au    0.37223    0.18320   -0.19163
 15 Pd    0.13139   -0.03088    0.16013
 16 Pd    0.18843    0.14464    0.19436
 17 Pd   -0.00875    0.09655    0.15417
 18 Pd    0.14940    0.00105    0.24240
 19 Pd    0.01497   -0.03507    0.04902
 20 Pd   -0.00169   -0.00148   -1.13240
 21 Au    0.05359    0.12023   -0.48090
 22 Pd    0.09033    0.07313    0.16633
 23 Pd   -0.00117    0.28735   -0.10073
 24 Pd    0.15939    0.03618    0.00127
 25 Pd   -0.13571   -0.26104   -0.10645
 26 Au   -0.01638   -0.18854   -0.53668
 27 Au   -0.48545   -0.02935    0.28425
 28 Au    0.17465   -0.32080    0.29663
 29 Pd   -0.13008   -0.12638    0.01608
 30 Pd    0.11732    0.00985    0.19105
 31 Pd   -0.11180   -0.07259    0.18184
 32 Au    0.11433   -0.11680   -0.33620
 33 Pd   -0.02311   -0.27953    0.17528
 34 Pd   -0.09337   -0.04414   -0.21770
 35 Pd   -0.28075    0.26493   -0.25943
 36 Pd   -0.14557    0.15122   -0.24610
 37 Pd   -0.20140    0.02588    0.06986
 38 Au    0.00379    0.34077    0.53791
 39 Pd   -0.12898    0.13288    0.35261
 40 Pd   -0.01086   -0.01362    0.02171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984481    0.008216   10.005351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987000    2.025416   10.005695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986743    2.006736   11.972945    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.972458    0.001237   12.013009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003370   -0.013491   14.012417    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995061    2.007125   14.008782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.021525    1.990426   16.049790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981256   -0.010548   16.035531    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001893    0.000269   18.012171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981941    2.009485   18.042393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998138    4.002375   10.015739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986077    5.993850   10.006551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991131    6.015658   12.000201    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003733    4.010149   11.983346    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.025433    4.029214   13.991732    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006795    6.013254   14.026908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007052    6.030806   16.035778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992782    4.020550   16.031759    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003149    4.011000   18.046029    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995153    6.012835   18.026692    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993487    4.010747   19.913997    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.004463    0.012023    9.951910    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991795    2.012761   10.016633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998987    2.034183   11.995374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998701    0.003618   12.005574    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985533   -0.026104   14.000250    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981124    1.986594   13.957226    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.950559    2.002513   16.044767    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.000227   -0.032080   16.046005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986096   -0.012638   18.023397    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994494    2.006432   18.040895    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987924    4.003636   10.018184    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994195    6.004662    9.966380    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996793    5.988389   12.022975    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973425    4.006481   11.983677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971029    4.037388   13.984952    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968205    6.031464   13.986284    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978963    6.018930   16.023328    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983141    4.044972   16.070134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.986206    4.024183   18.057051    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981675    6.014980   18.023960    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:49:08  -128.816510  -1.33
iter:   2 11:50:08  -192.439622  -0.85  -1.70
iter:   3 11:51:03  -125.019817  -1.35  -1.28
iter:   4 11:52:05  -119.087946  -1.95  -1.86
iter:   5 11:53:09  -118.144050  -2.64  -2.23
iter:   6 11:54:11  -117.958510  -3.48  -2.31
iter:   7 11:55:13  -117.699813  -2.54  -2.41
iter:   8 11:56:14  -117.407450  -3.52  -2.37
iter:   9 11:57:14  -117.336300  -3.25  -2.66
iter:  10 11:58:14  -117.332397c -3.90  -2.84
iter:  11 11:59:12  -117.317110c -4.15  -2.94
iter:  12 12:00:14  -117.315630c -4.54  -3.03
iter:  13 12:01:14  -117.321054c -4.97  -3.09
iter:  14 12:02:14  -117.314931c -4.59  -3.02
iter:  15 12:03:14  -117.312720c -4.81  -3.21
iter:  16 12:04:14  -117.312666c -5.02  -3.32
iter:  17 12:05:15  -117.311965c -5.27  -3.49
iter:  18 12:06:16  -117.311386c -5.02  -3.67
iter:  19 12:07:16  -117.313813c -5.76  -3.73
iter:  20 12:08:17  -117.311040c -5.70  -3.49
iter:  21 12:09:16  -117.311002c -6.35  -3.83
iter:  22 12:10:15  -117.310864c -6.14  -3.88
iter:  23 12:11:14  -117.310929c -6.17  -3.98
iter:  24 12:12:14  -117.310984c -6.49  -4.05c
iter:  25 12:13:13  -117.310837c -6.32  -4.14c
iter:  26 12:14:13  -117.310988c -7.03  -4.43c
iter:  27 12:15:14  -117.310859c -7.22  -4.30c
iter:  28 12:16:14  -117.310866c -7.48c -4.67c

Converged after 28 iterations.

Dipole moment: (-6.193454, 3.068043, 0.230190) |e|*Ang

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

Kinetic:       -188.367162
Potential:      +15.777267
External:        +0.000000
XC:             +59.524452
Entropy (-ST):   -2.305924
Local:           -3.092461
--------------------------
Free energy:   -118.463828
Extrapolated:  -117.310866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26881    1.35621
  0   307     -0.25176    1.27963
  0   308     -0.21229    1.08969
  0   309     -0.18969    0.97695

  1   306     -0.24020    1.22554
  1   307     -0.21520    1.10411
  1   308     -0.19353    0.99616
  1   309     -0.17933    0.92526


Fermi level: -0.19430

No gap

Forces in eV/Ang:
  0 Pd   -0.01044    0.01233   -0.03840
  1 Pd   -0.00319    0.05183   -0.02241
  2 Pd    0.05211    0.05425   -0.06426
  3 Au    0.11755   -0.00531   -0.12725
  4 Pd    0.02984   -0.02604    0.08693
  5 Pd    0.00359   -0.00781   -0.03039
  6 Pd   -0.05416    0.06803   -0.01620
  7 Pd   -0.00836   -0.05742    0.09441
  8 Pd    0.11154   -0.01545    0.12765
  9 Pd   -0.06630   -0.13037    0.17248
 10 Pd    0.05566   -0.02217    0.02715
 11 Pd    0.00271   -0.05554    0.03793
 12 Pd   -0.02962   -0.01895   -0.06503
 13 Pd   -0.02574   -0.00402   -0.07839
 14 Au   -0.10426   -0.03130    0.07048
 15 Pd    0.01266    0.03729    0.05823
 16 Pd    0.07900   -0.06426    0.04300
 17 Pd   -0.03055    0.04440    0.11563
 18 Pd   -0.06238    0.01828    0.08967
 19 Pd    0.00900    0.12521    0.04035
 20 Pd   -0.00930    0.01395   -0.51236
 21 Au   -0.01265    0.00639   -0.11701
 22 Pd    0.02659    0.02727    0.02812
 23 Pd   -0.10216   -0.06581   -0.09526
 24 Pd   -0.05140   -0.12859   -0.19301
 25 Pd   -0.02126    0.01440    0.02251
 26 Au   -0.02081    0.10244    0.28872
 27 Au    0.15021    0.02380   -0.02327
 28 Au   -0.07708    0.13990   -0.04620
 29 Pd   -0.07418   -0.07867    0.07082
 30 Pd    0.02504   -0.01110    0.06216
 31 Pd   -0.04899    0.00056   -0.00852
 32 Au    0.00688   -0.02323   -0.17845
 33 Pd    0.00740    0.08741   -0.17920
 34 Pd    0.05699    0.07533   -0.05330
 35 Pd    0.03203   -0.04740    0.12118
 36 Pd    0.02033   -0.05219   -0.02402
 37 Pd   -0.06182   -0.00295    0.05149
 38 Au    0.01401   -0.14522   -0.09571
 39 Pd    0.08263    0.06246    0.14338
 40 Pd   -0.01227    0.02694    0.22108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982576    0.011273   10.002388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985248    2.035180   10.004512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991992    2.012798   11.959198    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.980505    0.000934   12.001035    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009768   -0.019129   14.022013    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995742    2.006648   14.005091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.022810    1.994499   16.055153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977735   -0.018910   16.049672    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.016696   -0.001322   18.023750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.972384    1.996431   18.065164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006181    3.998204   10.021973    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984760    5.983155   10.011987    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988590    6.013491   11.992151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003123    4.009562   11.970296    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.022201    4.029759   13.995189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010932    6.016577   14.036516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.019476    6.027017   16.044487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989337    4.027335   16.047364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.999661    4.012973   18.060736    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996432    6.025451   18.032036    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992459    4.012203   19.835321    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.004249    0.015254    9.929230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996546    2.017221   10.023161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988063    2.033254   11.983074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996597   -0.009335   11.985008    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980388   -0.030103   14.000395    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.978557    1.993525   13.976652    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.956292    2.004430   16.048312    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.995706   -0.023955   16.047365    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975423   -0.023711   18.031295    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999654    2.005457   18.051577    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.980326    4.002156   10.021131    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.997353    5.999707    9.940212    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997092    5.991788   12.007572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.977526    4.013581   11.973375    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968494    4.037948   13.992380    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967287    6.029102   13.978503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.968097    6.019164   16.030303    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984715    4.036703   16.071327    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.992288    4.033665   18.079825    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980135    6.017566   18.048009    ( 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 12:17:42  -120.007188  -1.96
iter:   2 12:18:42  -128.488411  -1.70  -2.00
iter:   3 12:19:42  -120.610431  -2.02  -1.78
iter:   4 12:20:42  -117.747888  -2.81  -2.02
iter:   5 12:21:42  -117.439519  -3.21  -2.54
iter:   6 12:22:41  -117.405108  -4.17  -2.70
iter:   7 12:23:41  -117.381471c -4.01  -2.85
iter:   8 12:24:42  -117.376942c -4.46  -3.09
iter:   9 12:25:42  -117.385288c -4.73  -3.19
iter:  10 12:26:39  -117.373974c -4.79  -3.04
iter:  11 12:27:40  -117.373579c -5.35  -3.39
iter:  12 12:28:41  -117.374167c -5.23  -3.47
iter:  13 12:29:40  -117.373935c -5.41  -3.52
iter:  14 12:30:39  -117.373794c -5.67  -3.69
iter:  15 12:31:38  -117.374656c -5.86  -3.82
iter:  16 12:32:38  -117.373499c -6.07  -3.64
iter:  17 12:33:38  -117.373289c -6.15  -3.89
iter:  18 12:34:38  -117.373229c -6.30  -4.03c
iter:  19 12:35:39  -117.373164c -6.71  -4.03c
iter:  20 12:36:39  -117.373138c -6.51  -4.12c
iter:  21 12:37:38  -117.373063c -6.63  -4.23c
iter:  22 12:38:36  -117.373363c -6.96  -4.29c
iter:  23 12:39:35  -117.373116c -6.76  -4.06c
iter:  24 12:40:36  -117.373111c -7.54c -4.76c

Converged after 24 iterations.

Dipole moment: (-6.411759, 4.437454, 0.223444) |e|*Ang

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

Kinetic:       -190.452267
Potential:      +17.406669
External:        +0.000000
XC:             +59.920809
Entropy (-ST):   -2.305529
Local:           -3.095557
--------------------------
Free energy:   -118.525876
Extrapolated:  -117.373111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27220    1.34661
  0   307     -0.25782    1.28188
  0   308     -0.21765    1.08864
  0   309     -0.19455    0.97334

  1   306     -0.24442    1.21910
  1   307     -0.22137    1.10702
  1   308     -0.19643    0.98277
  1   309     -0.18093    0.90556


Fermi level: -0.19988

No gap

Forces in eV/Ang:
  0 Pd    0.01361   -0.01100   -0.05037
  1 Pd    0.01246   -0.01947   -0.09102
  2 Pd   -0.02785   -0.03617    0.11668
  3 Au    0.03850   -0.02569   -0.06559
  4 Pd   -0.01997    0.02269   -0.01987
  5 Pd   -0.00625   -0.00482    0.01481
  6 Pd   -0.01547    0.03268   -0.00716
  7 Pd    0.03604    0.07655    0.01865
  8 Pd   -0.00602   -0.01781    0.09085
  9 Pd    0.01482   -0.19482   -0.03205
 10 Pd    0.00294    0.01907   -0.06611
 11 Pd    0.00636    0.01317   -0.02739
 12 Pd   -0.00026    0.02122   -0.00953
 13 Pd   -0.01796    0.03427    0.10716
 14 Au   -0.03551   -0.02134    0.02605
 15 Pd   -0.01793   -0.00501   -0.05530
 16 Pd   -0.10957   -0.03530    0.04352
 17 Pd    0.00954   -0.06801    0.08998
 18 Pd   -0.20954    0.01952   -0.05806
 19 Pd    0.00078    0.16081    0.01706
 20 Pd   -0.01619    0.03966    0.00402
 21 Au   -0.01050   -0.00509   -0.09358
 22 Pd   -0.01011    0.01449   -0.00689
 23 Pd    0.03991   -0.07615    0.01977
 24 Pd   -0.04628    0.00893   -0.02762
 25 Pd    0.03094    0.04811   -0.00153
 26 Au    0.00075   -0.00733   -0.01092
 27 Au   -0.00501    0.01670    0.07389
 28 Au   -0.01531   -0.01579    0.02885
 29 Pd   -0.00631   -0.01261    0.05625
 30 Pd    0.00350   -0.02654    0.04837
 31 Pd    0.01142    0.01501   -0.06325
 32 Au   -0.00674   -0.02273   -0.14990
 33 Pd    0.01803    0.06384   -0.10803
 34 Pd   -0.00163    0.01344    0.03008
 35 Pd    0.02385   -0.02855    0.03854
 36 Pd    0.00938   -0.02032    0.04668
 37 Pd    0.09726   -0.02316    0.04245
 38 Au   -0.00228    0.02274    0.00475
 39 Pd    0.21645    0.00762   -0.06338
 40 Pd    0.00735    0.02886    0.06695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983348    0.011290    9.996233    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985836    2.036706    9.994493    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990488    2.010732   11.966572    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.986320   -0.001899   11.990618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.010061   -0.018839   14.022781    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995319    2.006044   14.005517    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.022717    1.998718   16.057184    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980144   -0.013487   16.056611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.020958   -0.003719   18.036716    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970713    1.971550   18.069234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009262    3.998718   10.017234    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984783    5.980578   10.010877    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987908    6.015120   11.988524    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001356    4.013076   11.977221    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.018727    4.028268   13.998356    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010696    6.016916   14.033967    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.011986    6.022578   16.052509    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989311    4.022335   16.062340    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976435    4.015683   18.059707    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996952    6.046532   18.035660    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990390    4.016934   19.808170    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003240    0.016100    9.910573    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.997195    2.020388   10.024964    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989123    2.025754   11.981180    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991524   -0.012106   11.975873    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981716   -0.027021   13.999888    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.977812    1.994122   13.979338    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.955714    2.006708   16.058408    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.993324   -0.024395   16.051969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.971082   -0.028842   18.039812    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001998    2.002323   18.060703    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978892    4.003080   10.015808    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.997978    5.995341    9.914927    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999054    5.998720   11.991887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978238    4.017002   11.972774    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969311    4.035974   13.997845    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967507    6.026737   13.980353    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.974671    6.016816   16.037242    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984952    4.037925   16.074137    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017112    4.037803   18.081026    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980433    6.021418   18.062533    ( 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 12:42:09  -118.687336  -2.37
iter:   2 12:43:13  -133.823289  -1.81  -2.14
iter:   3 12:44:14  -118.588953  -2.26  -1.67
iter:   4 12:45:17  -117.479990  -2.85  -2.26
iter:   5 12:46:18  -117.449645  -3.52  -2.79
iter:   6 12:47:22  -117.431524c -4.35  -2.78
iter:   7 12:48:26  -117.417852c -4.76  -2.99
iter:   8 12:49:28  -117.407253c -4.39  -3.15
iter:   9 12:50:34  -117.406455c -5.07  -3.40
iter:  10 12:51:36  -117.406090c -5.47  -3.47
iter:  11 12:52:38  -117.405728c -5.91  -3.61
iter:  12 12:53:41  -117.405858c -5.43  -3.65
iter:  13 12:54:43  -117.405792c -5.87  -3.84
iter:  14 12:55:44  -117.405434c -6.06  -3.93
iter:  15 12:56:50  -117.405390c -6.47  -4.18c
iter:  16 12:57:56  -117.405217c -6.57  -4.18c
iter:  17 12:58:58  -117.405328c -7.12  -4.38c
iter:  18 13:00:03  -117.405249c -7.10  -4.34c
iter:  19 13:01:08  -117.405265c -7.36  -4.63c
iter:  20 13:02:11  -117.405250c -7.52c -4.77c

Converged after 20 iterations.

Dipole moment: (-6.194973, 4.604043, 0.216289) |e|*Ang

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

Kinetic:       -193.745387
Potential:      +20.116862
External:        +0.000000
XC:             +60.467852
Entropy (-ST):   -2.300158
Local:           -3.094498
--------------------------
Free energy:   -118.555329
Extrapolated:  -117.405250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27862    1.34467
  0   307     -0.26521    1.28428
  0   308     -0.22541    1.09306
  0   309     -0.20184    0.97547

  1   306     -0.25146    1.21993
  1   307     -0.22852    1.10845
  1   308     -0.20375    0.98501
  1   309     -0.18509    0.89213


Fermi level: -0.20675

No gap

Forces in eV/Ang:
  0 Pd    0.00448   -0.00292   -0.02963
  1 Pd    0.00007   -0.00704   -0.03352
  2 Pd    0.00054   -0.03800    0.05133
  3 Au   -0.00638    0.01095   -0.01996
  4 Pd   -0.01533    0.00570   -0.01894
  5 Pd    0.00930   -0.01241    0.01802
  6 Pd   -0.03307   -0.01778    0.01023
  7 Pd    0.00459    0.01212   -0.06084
  8 Pd   -0.06634   -0.01129    0.04963
  9 Pd    0.01336   -0.05707   -0.00446
 10 Pd   -0.00213    0.00308   -0.03359
 11 Pd   -0.00147    0.00555   -0.05035
 12 Pd   -0.02840    0.02124   -0.01206
 13 Pd    0.01208   -0.00651    0.05628
 14 Au    0.00231    0.00817    0.02803
 15 Pd   -0.00341   -0.00008    0.00386
 16 Pd   -0.03981    0.02126    0.01223
 17 Pd    0.00412   -0.01163    0.08325
 18 Pd   -0.08547    0.00355   -0.01648
 19 Pd   -0.00442    0.04244   -0.00196
 20 Pd   -0.00999    0.01893    0.01212
 21 Au    0.00359    0.00068   -0.08052
 22 Pd   -0.00203    0.01157   -0.01042
 23 Pd    0.02372   -0.01571    0.00810
 24 Pd   -0.01537   -0.00050   -0.01089
 25 Pd    0.01843    0.01427    0.01392
 26 Au   -0.01334   -0.03059   -0.02036
 27 Au    0.01785   -0.00451    0.04699
 28 Au    0.01357    0.00066    0.04343
 29 Pd    0.04957    0.00970    0.05401
 30 Pd   -0.00026   -0.05054    0.02830
 31 Pd    0.00577   -0.00324   -0.03124
 32 Au    0.00633   -0.01306   -0.08385
 33 Pd    0.03970    0.01208   -0.03450
 34 Pd   -0.01983    0.01723    0.01138
 35 Pd    0.01026   -0.00050   -0.00332
 36 Pd   -0.00912    0.01244    0.01823
 37 Pd    0.03485    0.00189    0.00629
 38 Au   -0.01361    0.00166   -0.02713
 39 Pd    0.08974   -0.00377   -0.02267
 40 Pd    0.01147    0.05217    0.04704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983886    0.011547    9.988907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985579    2.038268    9.985708    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991169    2.005049   11.974092    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.988386   -0.000990   11.981787    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009119   -0.019140   14.021849    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996892    2.003725   14.007857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.017919    1.997679   16.061056    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980753   -0.011670   16.051778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014455   -0.006646   18.051139    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970310    1.951879   18.074663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011624    3.998418   10.011700    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984173    5.978221   10.003380    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982509    6.018692   11.983700    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002836    4.012938   11.985711    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017901    4.029532   14.004416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011082    6.017641   14.036011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005886    6.024178   16.059030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989272    4.020394   16.084123    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954654    4.017502   18.059991    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996659    6.062533   18.037598    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987887    4.021815   19.784294    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003558    0.017296    9.886229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998149    2.024284   10.025343    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991153    2.021063   11.979300    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987215   -0.015626   11.967085    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983944   -0.024886   14.001928    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.974824    1.990381   13.980003    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.959003    2.007006   16.070403    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.994168   -0.023203   16.061267    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975630   -0.031229   18.053009    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.003883    1.992792   18.070626    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977709    4.002423   10.009850    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.000020    5.990671    9.887496    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.006271    6.003149   11.978473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975873    4.022292   11.972079    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.970361    4.035766   14.000120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965672    6.027806   13.982019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.979970    6.016497   16.041921    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983092    4.037355   16.071473    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040646    4.040556   18.082759    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982098    6.031762   18.079706    ( 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 13:03:52  -118.961011  -2.37
iter:   2 13:04:56  -138.150856  -1.70  -2.10
iter:   3 13:05:58  -119.095415  -2.18  -1.61
iter:   4 13:07:02  -117.507971  -2.75  -2.20
iter:   5 13:08:03  -117.459373  -3.47  -2.79
iter:   6 13:09:03  -117.456019c -4.32  -2.81
iter:   7 13:10:05  -117.433803c -4.74  -2.94
iter:   8 13:11:08  -117.424695c -4.47  -3.15
iter:   9 13:12:08  -117.423296c -4.88  -3.34
iter:  10 13:13:11  -117.422278c -5.31  -3.42
iter:  11 13:14:13  -117.421989c -5.74  -3.60
iter:  12 13:15:14  -117.421756c -5.54  -3.65
iter:  13 13:16:15  -117.421802c -5.73  -3.88
iter:  14 13:17:17  -117.421601c -6.26  -3.90
iter:  15 13:18:23  -117.421587c -6.32  -4.08c
iter:  16 13:19:28  -117.421359c -6.30  -4.04c
iter:  17 13:20:30  -117.421356c -6.93  -4.06c
iter:  18 13:21:32  -117.421292c -7.03  -4.35c
iter:  19 13:22:33  -117.421281c -6.99  -4.51c
iter:  20 13:23:34  -117.421280c -7.59c -4.80c

Converged after 20 iterations.

Dipole moment: (-5.829758, 4.672052, 0.210158) |e|*Ang

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

Kinetic:       -197.419609
Potential:      +23.161775
External:        +0.000000
XC:             +61.091354
Entropy (-ST):   -2.294089
Local:           -3.107755
--------------------------
Free energy:   -118.568325
Extrapolated:  -117.421280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28515    1.34255
  0   307     -0.27310    1.28833
  0   308     -0.23304    1.09615
  0   309     -0.20915    0.97702

  1   306     -0.25877    1.22137
  1   307     -0.23666    1.11405
  1   308     -0.21260    0.99428
  1   309     -0.18920    0.87785


Fermi level: -0.21375

No gap

Forces in eV/Ang:
  0 Pd   -0.00497    0.00488   -0.01344
  1 Pd   -0.00362    0.00025    0.00859
  2 Pd   -0.00361    0.00728   -0.00164
  3 Au    0.01015   -0.01524    0.00354
  4 Pd   -0.01732   -0.00947   -0.02042
  5 Pd    0.01484    0.00878    0.03570
  6 Pd   -0.00272   -0.02303    0.01496
  7 Pd   -0.00575   -0.00415   -0.02158
  8 Pd   -0.03794   -0.00155    0.01925
  9 Pd    0.00135    0.01348   -0.00721
 10 Pd   -0.00063   -0.01185    0.01611
 11 Pd   -0.00103   -0.00072   -0.01918
 12 Pd   -0.00585   -0.00564   -0.00926
 13 Pd    0.00490    0.00175   -0.00155
 14 Au    0.02352    0.00884    0.00718
 15 Pd    0.00702   -0.00692   -0.00120
 16 Pd   -0.00209    0.02412   -0.00547
 17 Pd    0.00030    0.00033    0.03254
 18 Pd   -0.00893   -0.00719    0.00644
 19 Pd   -0.00150   -0.00852   -0.01859
 20 Pd    0.00022    0.00229    0.02534
 21 Au    0.00574    0.00327   -0.02724
 22 Pd    0.00719    0.00483   -0.00402
 23 Pd    0.00531    0.00386   -0.01367
 24 Pd   -0.00451    0.00208   -0.01891
 25 Pd    0.00080   -0.01402   -0.00187
 26 Au   -0.00120   -0.01740   -0.03321
 27 Au   -0.00921   -0.01301    0.00968
 28 Au    0.00572   -0.01123   -0.00553
 29 Pd    0.03519    0.01518    0.03022
 30 Pd   -0.00222   -0.02107    0.02603
 31 Pd   -0.00194   -0.01043   -0.00581
 32 Au    0.00757   -0.00181   -0.02141
 33 Pd   -0.00259    0.00355    0.00090
 34 Pd    0.00683   -0.00310   -0.00095
 35 Pd   -0.01375    0.00849   -0.00720
 36 Pd   -0.00665    0.02878    0.00736
 37 Pd    0.00203    0.01813    0.00281
 38 Au   -0.00164    0.01405   -0.00952
 39 Pd   -0.00069   -0.00317    0.01685
 40 Pd    0.00824    0.01491    0.00642

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.709    17.709   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.184    93.184   1.2% |
Hamiltonian:                                13.913     0.061   0.0% |
 Atomic:                                     3.560     2.760   0.0% |
  XC Correction:                             0.800     0.800   0.0% |
 Calculate atomic Hamiltonians:              7.122     7.122   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.118     3.118   0.0% |
LCAO initialization:                        88.224     0.401   0.0% |
 LCAO eigensolver:                           6.962     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.314     0.314   0.0% |
  Potential matrix:                          6.493     6.493   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              79.198    79.198   1.0% |
 Set positions (LCAO WFS):                   1.664     0.345   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.899     0.899   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.702     0.702   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                7460.475   549.566   7.1% |--|
 Davidson:                                6095.130  1350.993  17.5% |------|
  Apply H:                                 486.270   476.268   6.2% |-|
   HMM T:                                   10.002    10.002   0.1% |
  Subspace diag:                          1024.707     0.033   0.0% |
   calc_h_matrix:                          698.028   197.312   2.6% ||
    Apply H:                               500.717   489.991   6.4% |--|
     HMM T:                                 10.725    10.725   0.1% |
   diagonalize:                             19.435    19.435   0.3% |
   rotate_psi:                             307.210   307.210   4.0% |-|
  calc. matrices:                         2190.733  1241.693  16.1% |-----|
   Apply H:                                949.041   929.146  12.0% |----|
    HMM T:                                  19.895    19.895   0.3% |
  diagonalize:                             409.369   409.369   5.3% |-|
  rotate_psi:                              633.058   633.058   8.2% |--|
 Density:                                  473.211     0.006   0.0% |
  Atomic density matrices:                   1.680     1.680   0.0% |
  Mix:                                     173.541   173.541   2.2% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          297.868   297.862   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              319.024     1.243   0.0% |
  Atomic:                                   91.892    73.295   1.0% |
   XC Correction:                           18.597    18.597   0.2% |
  Calculate atomic Hamiltonians:           153.464   153.464   2.0% ||
  Communicate:                               0.070     0.070   0.0% |
  Poisson:                                   1.020     1.020   0.0% |
  XC 3D grid:                               71.335    71.335   0.9% |
 Orthonormalize:                            23.544     0.002   0.0% |
  calc_s_matrix:                             4.084     4.084   0.1% |
  inverse-cholesky:                          0.280     0.280   0.0% |
  projections:                              12.771    12.771   0.2% |
  rotate_psi_s:                              6.407     6.407   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.664    39.664   0.5% |
-------------------------------------------------------------------
Total:                                              7713.898 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:23:55 2023
