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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 09:33:15 2023
Arch:   x86_64
Pid:    90989
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: 184.56 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    AuPd      Pd   |  
 |   Au        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 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     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 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:35:02  -148.654504
iter:   2 09:35:38  -144.639146  -1.26  -1.20
iter:   3 09:36:15  -148.390860  -1.52  -1.24
iter:   4 09:36:53  -135.192547  -1.44  -1.23
iter:   5 09:37:28  -125.134951  -0.71  -1.31
iter:   6 09:38:05  -122.063358  -1.40  -1.63
iter:   7 09:38:41  -118.624158  -2.09  -1.78
iter:   8 09:39:18  -116.464209  -1.84  -1.82
iter:   9 09:39:54  -116.653914  -2.46  -1.96
iter:  10 09:40:30  -115.181483  -2.37  -1.96
iter:  11 09:41:06  -115.085343  -2.96  -2.15
iter:  12 09:41:42  -114.858648  -2.76  -2.24
iter:  13 09:42:18  -114.827963c -3.29  -2.40
iter:  14 09:42:54  -114.740924c -3.40  -2.54
iter:  15 09:43:31  -114.820461c -3.58  -2.56
iter:  16 09:44:07  -114.668949c -3.60  -2.56
iter:  17 09:44:44  -114.658930c -4.07  -2.93
iter:  18 09:45:20  -114.657603c -4.68  -3.12
iter:  19 09:45:57  -114.656529c -4.81  -3.19
iter:  20 09:46:33  -114.656416c -4.88  -3.30
iter:  21 09:47:09  -114.656790c -5.17  -3.45
iter:  22 09:47:45  -114.657699c -5.41  -3.35
iter:  23 09:48:23  -114.655729c -5.76  -3.47
iter:  24 09:48:59  -114.655321c -5.69  -3.71
iter:  25 09:49:35  -114.655232c -6.03  -3.83
iter:  26 09:50:11  -114.655221c -6.22  -3.93
iter:  27 09:50:47  -114.655605c -6.51  -4.14c
iter:  28 09:51:24  -114.655084c -6.71  -4.12c
iter:  29 09:52:00  -114.655346c -6.46  -4.07c
iter:  30 09:52:36  -114.655340c -7.08  -4.40c
iter:  31 09:53:14  -114.655315c -7.43c -4.55c

Converged after 31 iterations.

Dipole moment: (-5.963262, 0.001103, 0.058743) |e|*Ang

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

Kinetic:       -178.551979
Potential:      +10.522917
External:        +0.000000
XC:             +57.406183
Entropy (-ST):   -2.196679
Local:           -2.934097
--------------------------
Free energy:   -115.753654
Extrapolated:  -114.655315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50333    1.48133
  0   299     -0.46168    1.30629
  0   300     -0.43267    1.16973
  0   301     -0.39982    1.00716

  1   298     -0.43801    1.19554
  1   299     -0.42146    1.11483
  1   300     -0.37792    0.89802
  1   301     -0.35462    0.78460


Fermi level: -0.39839

No gap

Forces in eV/Ang:
  0 Pd    0.14438    0.13219   -0.01732
  1 Pd   -0.05689   -0.06815    0.06639
  2 Pd    0.27431   -0.15795    0.04371
  3 Pd    0.12556    0.00744   -0.16042
  4 Au    0.15748    0.17592    0.01368
  5 Pd    0.01108    0.14497    0.14518
  6 Pd    0.13099    0.22103    0.23114
  7 Pd    0.11462    0.00109    0.20468
  8 Pd    0.12064    0.00319   -0.06313
  9 Pd   -0.01181    0.00186   -0.22719
 10 Au    0.40917   -0.17876   -0.71394
 11 Pd    0.20450    0.05494    0.06288
 12 Au    0.39862    0.22232    0.06672
 13 Pd    0.15762   -0.00071    0.06731
 14 Pd    0.10943   -0.12771    0.33951
 15 Pd    0.28226   -0.14168    0.14664
 16 Pd    0.12970   -0.23615    0.24030
 17 Pd   -0.00545    0.00293    0.08159
 18 Pd   -0.00714   -0.00624   -0.21713
 19 Pd   -0.00053   -0.00136   -0.22542
 20 Pd   -0.12879   -0.12045    0.00385
 21 Au    0.07163   -0.29869   -0.68356
 22 Au   -0.39713   -0.18607    0.05708
 23 Pd   -0.14303    0.00172    0.02407
 24 Pd   -0.12115   -0.13870    0.00470
 25 Pd   -0.00262    0.14999    0.19406
 26 Pd   -0.12937    0.10886    0.11387
 27 Au   -0.16107    0.00077    0.30680
 28 Pd   -0.11005   -0.00647   -0.09331
 29 Pd    0.00911    0.13037   -0.10164
 30 Pd   -0.26249    0.13353   -0.11155
 31 Au   -0.30375    0.29659   -0.69282
 32 Pd   -0.28099    0.13651    0.07146
 33 Au   -0.22473   -0.00033    0.42803
 34 Pd   -0.12593    0.12044    0.32433
 35 Pd   -0.25162   -0.14915    0.18793
 36 Pd   -0.12899   -0.10649    0.11143
 37 Pd    0.00470    0.00192    0.12145
 38 Pd    0.01394    0.00667   -0.24716
 39 Pd   -0.00529   -0.13071   -0.10049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002647    0.013219    9.998268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987967    1.998633   10.006639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015640    1.989652   12.009819    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006213    0.000744   11.989406    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.003958    0.017592   14.012263    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994765    2.019945   14.025412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001308    2.027551   16.039456    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005118    0.000109   16.036811    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000273    0.000319   18.015477    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992475    2.005634   17.999071    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.029126    3.993019    9.928606    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014106    6.021836   10.006288    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.028071    6.038574   12.012119    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009419    4.010824   12.012178    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999152    3.998124   14.044846    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021882    6.002174   14.025559    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001179    5.992727   16.040372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993111    4.011187   16.024501    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987495    4.010270   18.000077    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993603    6.016206   17.999247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986225   -0.012045   10.000385    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.989925    1.975579    9.931644    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.959391    1.986841   12.011155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968459    0.000172   12.007854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986988   -0.013870   14.011365    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982499    2.020447   14.030301    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986167    2.016334   16.027729    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.966655    0.000077   16.047022    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988098   -0.000647   18.012458    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983673    2.018485   18.011625    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.972855    4.024248    9.988845    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.952387    6.046001    9.930718    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.971005    6.029993   12.012594    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.960289    4.010862   12.048250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986511    4.022939   14.043327    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.957600    6.001427   14.029687    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986205    6.005693   16.027485    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983232    4.011087   16.028487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000498    4.011561   17.997074    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982233    6.003271   18.011740    ( 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 09:54:10  -142.092181  -1.21
iter:   2 09:54:47  -253.293366  -0.41  -1.49
iter:   3 09:55:24  -128.170896  -1.24  -1.13
iter:   4 09:56:01  -116.251144  -1.75  -1.77
iter:   5 09:56:39  -115.291933  -2.43  -2.18
iter:   6 09:57:15  -115.235744  -2.86  -2.33
iter:   7 09:57:54  -115.109562c -3.17  -2.36
iter:   8 09:58:30  -114.948744c -3.85  -2.45
iter:   9 09:59:07  -114.907254c -3.40  -2.67
iter:  10 09:59:44  -114.901739c -4.04  -2.93
iter:  11 10:00:23  -114.900830c -4.70  -3.02
iter:  12 10:01:02  -114.897067c -4.60  -3.05
iter:  13 10:01:38  -114.909228c -4.41  -3.20
iter:  14 10:02:17  -114.896246c -4.96  -2.99
iter:  15 10:02:55  -114.894826c -5.27  -3.42
iter:  16 10:03:35  -114.894320c -5.07  -3.50
iter:  17 10:04:12  -114.894126c -5.48  -3.67
iter:  18 10:04:50  -114.893884c -5.57  -3.78
iter:  19 10:05:29  -114.894220c -6.10  -3.98
iter:  20 10:06:07  -114.893234c -6.20  -3.93
iter:  21 10:06:44  -114.893572c -6.38  -3.85
iter:  22 10:07:23  -114.893563c -6.66  -4.21c
iter:  23 10:08:02  -114.893646c -6.90  -4.30c
iter:  24 10:08:40  -114.893697c -7.03  -4.40c
iter:  25 10:09:18  -114.893648c -7.20  -4.49c
iter:  26 10:09:56  -114.893995c -7.32  -4.54c
iter:  27 10:10:35  -114.893707c -7.52c -4.31c

Converged after 27 iterations.

Dipole moment: (-8.530872, -0.239577, 0.072371) |e|*Ang

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

Kinetic:       -187.710954
Potential:      +18.508179
External:        +0.000000
XC:             +58.394473
Entropy (-ST):   -2.202144
Local:           -2.984333
--------------------------
Free energy:   -115.994779
Extrapolated:  -114.893707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51209    1.48572
  0   299     -0.47077    1.31296
  0   300     -0.43223    1.13040
  0   301     -0.40678    1.00392

  1   298     -0.44619    1.19829
  1   299     -0.42406    1.09005
  1   300     -0.39339    0.93701
  1   301     -0.35705    0.76003


Fermi level: -0.40600

No gap

Forces in eV/Ang:
  0 Pd    0.06433    0.00855   -0.02091
  1 Pd    0.00567   -0.04639   -0.06442
  2 Pd   -0.06011    0.12070   -0.08111
  3 Pd    0.01956   -0.00964    0.01448
  4 Au   -0.02283   -0.02443    0.22797
  5 Pd    0.02759    0.03263    0.15777
  6 Pd    0.00529   -0.04654    0.07972
  7 Pd   -0.00510   -0.00240    0.00388
  8 Pd    0.06390    0.00178   -0.02889
  9 Pd    0.00758    0.02034   -0.03800
 10 Au   -0.01483    0.02771   -0.17304
 11 Pd    0.08106    0.00887   -0.05402
 12 Au   -0.13364   -0.17199   -0.11066
 13 Pd   -0.05245    0.01951    0.02499
 14 Pd    0.03218    0.03642    0.03914
 15 Pd    0.00683   -0.00466    0.14816
 16 Pd    0.00711    0.05808   -0.02640
 17 Pd    0.01704    0.00054    0.07457
 18 Pd    0.00924   -0.00547   -0.00321
 19 Pd    0.01532   -0.02010   -0.03576
 20 Pd   -0.08395   -0.00768   -0.07247
 21 Au   -0.01052    0.01346   -0.17917
 22 Au    0.12215    0.03762   -0.04706
 23 Pd   -0.01910   -0.01053   -0.00118
 24 Pd   -0.01434    0.00023    0.12453
 25 Pd   -0.04884   -0.04473    0.12899
 26 Pd   -0.02490    0.00021    0.00650
 27 Au    0.04485   -0.00396   -0.00735
 28 Pd   -0.08010   -0.00406    0.03673
 29 Pd   -0.00351    0.08615   -0.00853
 30 Pd   -0.01845    0.00788    0.01687
 31 Au    0.01239   -0.03441   -0.17402
 32 Pd    0.02944   -0.00280   -0.01098
 33 Au    0.10227    0.01759   -0.27732
 34 Pd   -0.06313   -0.04391    0.15957
 35 Pd    0.04906    0.06687    0.12070
 36 Pd   -0.01999    0.00188    0.10139
 37 Pd   -0.01941    0.00000    0.04090
 38 Pd   -0.00701    0.00371   -0.06847
 39 Pd   -0.01360   -0.08602   -0.00746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011432    0.015952    9.995823    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987778    1.992796   10.000763    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013099    2.000196   12.001868    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010015   -0.000170   11.988711    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.003730    0.017451   14.036499    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997828    2.025394   14.044066    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.003681    2.025704   16.051068    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006168   -0.000130   16.040055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008684    0.000550   18.011555    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993112    2.007805   17.991916    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.033229    3.993466    9.900465    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025489    6.023533   10.001461    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.019496    6.023511   12.001370    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006069    4.012872   12.015746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004062    4.000197   14.053677    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026512    5.999720   14.043218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003725    5.995582   16.040915    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994833    4.011285   16.033497    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988371    4.009607   17.996731    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995212    6.014068   17.992353    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.975586   -0.014524    9.992793    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.989808    1.972862    9.903277    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.966776    1.988231   12.006982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.964463   -0.000914   12.008063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983798   -0.015767   14.024566    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.977311    2.017806   14.046595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.981748    2.017864   16.029992    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.969154   -0.000330   16.050496    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.978125   -0.001165   18.015040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983429    2.029378   18.009318    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.967274    4.026929    9.989079    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.949486    6.046480    9.902766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970219    6.031589   12.012425    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.967965    4.012713   12.024926    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.978108    4.019976   14.064651    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.959289    6.006415   14.045022    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982310    6.004416   16.039723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981250    4.011114   16.034484    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999951    4.012045   17.986428    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.980724    5.992387   18.009562    ( 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 10:11:32  -121.284277  -2.02
iter:   2 10:12:09  -161.461645  -1.18  -1.82
iter:   3 10:12:48  -119.607946  -1.87  -1.41
iter:   4 10:13:27  -115.224739  -2.31  -2.00
iter:   5 10:14:05  -115.003708  -3.11  -2.51
iter:   6 10:14:44  -114.960643c -3.62  -2.72
iter:   7 10:15:23  -114.955862c -4.02  -2.93
iter:   8 10:16:02  -114.953136c -4.34  -2.96
iter:   9 10:16:39  -114.941862c -4.35  -2.96
iter:  10 10:17:16  -114.938084c -4.79  -3.17
iter:  11 10:17:56  -114.936412c -5.36  -3.31
iter:  12 10:18:35  -114.934492c -5.05  -3.43
iter:  13 10:19:13  -114.934991c -5.78  -3.72
iter:  14 10:19:51  -114.933909c -5.84  -3.79
iter:  15 10:20:30  -114.933928c -5.77  -3.64
iter:  16 10:21:09  -114.933492c -6.24  -4.09c
iter:  17 10:21:46  -114.933988c -6.39  -4.04c
iter:  18 10:22:23  -114.933881c -6.78  -4.21c
iter:  19 10:23:02  -114.933836c -6.83  -4.37c
iter:  20 10:23:42  -114.933929c -7.14  -4.54c
iter:  21 10:24:20  -114.933788c -7.23  -4.58c
iter:  22 10:24:57  -114.933829c -7.77c -4.65c

Converged after 22 iterations.

Dipole moment: (-8.867420, -0.023935, 0.079645) |e|*Ang

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

Kinetic:       -191.110988
Potential:      +21.401079
External:        +0.000000
XC:             +58.836999
Entropy (-ST):   -2.201290
Local:           -2.960274
--------------------------
Free energy:   -116.034474
Extrapolated:  -114.933829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51168    1.48189
  0   299     -0.47268    1.31890
  0   300     -0.43107    1.12180
  0   301     -0.40696    1.00183

  1   298     -0.44609    1.19495
  1   299     -0.42408    1.08723
  1   300     -0.39702    0.95218
  1   301     -0.35888    0.76587


Fermi level: -0.40659

No gap

Forces in eV/Ang:
  0 Pd    0.02358   -0.01607    0.01762
  1 Pd    0.01446   -0.00684   -0.02845
  2 Pd   -0.04633    0.02021    0.00622
  3 Pd   -0.06883   -0.00958    0.10658
  4 Au    0.02274   -0.01494   -0.06644
  5 Pd   -0.00862   -0.01957    0.00832
  6 Pd   -0.01958   -0.00348    0.03233
  7 Pd    0.01156    0.00172    0.01391
  8 Pd    0.02797   -0.01152   -0.00132
  9 Pd    0.01619    0.01665    0.01503
 10 Au    0.01554    0.01890   -0.13463
 11 Pd    0.01719   -0.00855   -0.02804
 12 Au   -0.05645   -0.00239   -0.02128
 13 Pd   -0.01779   -0.00697    0.01284
 14 Pd   -0.03940    0.00818    0.00482
 15 Pd   -0.04446    0.02418    0.01094
 16 Pd   -0.00943    0.00961    0.01909
 17 Pd   -0.03803    0.00545    0.06330
 18 Pd    0.01427    0.01356    0.01448
 19 Pd   -0.00824   -0.01786    0.01535
 20 Pd   -0.01766    0.00906   -0.05015
 21 Au   -0.01616   -0.01456   -0.10316
 22 Au    0.07959    0.04709    0.00694
 23 Pd    0.03689   -0.01084   -0.02045
 24 Pd   -0.01281    0.01378    0.04439
 25 Pd   -0.01019    0.04066   -0.00227
 26 Pd    0.02170   -0.05037    0.04594
 27 Au   -0.02575    0.00275    0.09950
 28 Pd   -0.02374    0.01036    0.02186
 29 Pd   -0.01786    0.03000   -0.00310
 30 Pd   -0.01650   -0.00895    0.00830
 31 Au    0.00633    0.01027   -0.10371
 32 Pd    0.06635   -0.03480    0.03924
 33 Au    0.00965   -0.00077   -0.07153
 34 Pd    0.06926   -0.00726   -0.02565
 35 Pd    0.01027   -0.03925   -0.00282
 36 Pd    0.03183    0.03963    0.05399
 37 Pd    0.01929    0.00378   -0.01469
 38 Pd   -0.01181   -0.01150    0.00488
 39 Pd    0.00223   -0.03183   -0.00234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017827    0.015265    9.997173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989359    1.989753    9.995411    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.007276    2.005779   12.000127    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002997   -0.001663   12.001430    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007037    0.016083   14.036279    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997802    2.025217   14.051846    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002425    2.025357   16.059796    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008352    0.000011   16.043564    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.015431   -0.000817   18.009869    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995333    2.010644   17.990681    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.037890    3.995427    9.871701    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032142    6.023199    9.996500    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010770    6.018872   11.995289    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003205    4.012676   12.018783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001083    4.001515   14.058345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023358    6.001495   14.051000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003806    5.996993   16.044286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990587    4.012016   16.044779    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990445    4.011078   17.996737    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994708    6.011088   17.991252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.969368   -0.014600    9.983920    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.987956    1.969146    9.878513    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.978031    1.994049   12.006642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.967323   -0.002644   12.005626    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980717   -0.015110   14.034621    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.974274    2.022543   14.052403    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.982591    2.012363   16.036925    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.966218   -0.000116   16.065228    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.971422   -0.000051   18.018368    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981119    2.037245   18.007824    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.962467    4.027128    9.989846    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.948331    6.048896    9.878041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.977434    6.028167   12.017558    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.971035    4.013236   12.009441    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983635    4.018453   14.069612    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.960342    6.002646   14.050419    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984610    6.008652   16.051013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983038    4.011607   16.035032    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998321    4.010776   17.982675    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.980484    5.984290   18.008210    ( 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 10:25:56  -118.560170  -2.39
iter:   2 10:26:33  -148.215632  -1.38  -1.93
iter:   3 10:27:11  -118.121481  -2.02  -1.49
iter:   4 10:27:49  -115.128669  -2.50  -2.06
iter:   5 10:28:28  -114.984755  -3.31  -2.66
iter:   6 10:29:06  -114.963165c -3.92  -2.91
iter:   7 10:29:44  -114.963605c -4.31  -3.09
iter:   8 10:30:22  -114.953920c -4.47  -3.08
iter:   9 10:31:01  -114.952601c -4.76  -3.24
iter:  10 10:31:39  -114.950950c -5.33  -3.39
iter:  11 10:32:17  -114.950277c -5.63  -3.52
iter:  12 10:32:54  -114.949038c -5.24  -3.65
iter:  13 10:33:34  -114.949098c -5.97  -3.52
iter:  14 10:34:11  -114.948504c -6.23  -3.91
iter:  15 10:34:49  -114.948864c -6.30  -3.76
iter:  16 10:35:27  -114.948781c -6.30  -4.10c
iter:  17 10:36:06  -114.948896c -6.56  -4.21c
iter:  18 10:36:43  -114.948711c -6.80  -4.24c
iter:  19 10:37:21  -114.948607c -7.13  -4.43c
iter:  20 10:38:00  -114.948603c -7.42c -4.67c

Converged after 20 iterations.

Dipole moment: (-8.838639, 0.186587, 0.083477) |e|*Ang

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

Kinetic:       -193.691003
Potential:      +23.537901
External:        +0.000000
XC:             +59.269892
Entropy (-ST):   -2.198969
Local:           -2.965907
--------------------------
Free energy:   -116.048087
Extrapolated:  -114.948603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51178    1.47139
  0   299     -0.47619    1.32205
  0   300     -0.43282    1.11654
  0   301     -0.40948    1.00037

  1   298     -0.44808    1.19097
  1   299     -0.42700    1.08772
  1   300     -0.40147    0.96033
  1   301     -0.36572    0.78496


Fermi level: -0.40941

No gap

Forces in eV/Ang:
  0 Pd    0.00932   -0.01142    0.01757
  1 Pd    0.01464   -0.00090    0.03149
  2 Pd   -0.02758    0.01615   -0.01700
  3 Pd    0.02632    0.01259    0.03004
  4 Au   -0.06033    0.01122   -0.02898
  5 Pd   -0.00007    0.01326   -0.03169
  6 Pd   -0.02185   -0.02309   -0.02465
  7 Pd   -0.01990    0.00152    0.00646
  8 Pd    0.01036   -0.00855    0.03324
  9 Pd    0.00542    0.00223    0.05616
 10 Au    0.01555    0.00413   -0.05682
 11 Pd   -0.01224    0.00006    0.02566
 12 Au   -0.00544   -0.01119   -0.02802
 13 Pd   -0.02000   -0.00705    0.00089
 14 Pd   -0.02088   -0.00321   -0.02165
 15 Pd   -0.01259   -0.02426   -0.02361
 16 Pd   -0.02205    0.02304    0.00214
 17 Pd    0.00586    0.00139   -0.03431
 18 Pd   -0.00405    0.01127    0.05309
 19 Pd   -0.00948   -0.00145    0.05635
 20 Pd   -0.00689    0.01336    0.02748
 21 Au   -0.00011   -0.01483   -0.03810
 22 Au   -0.01048   -0.03772   -0.00106
 23 Pd    0.00032    0.00327   -0.02879
 24 Pd    0.03139    0.01179   -0.02168
 25 Pd    0.02592   -0.00902   -0.02225
 26 Pd    0.01135   -0.00192    0.00853
 27 Au    0.02789    0.00120    0.00563
 28 Pd   -0.00973    0.00646    0.06686
 29 Pd   -0.00760    0.01402    0.03917
 30 Pd   -0.00339   -0.00823   -0.00574
 31 Au   -0.00273    0.01526   -0.04296
 32 Pd    0.02514    0.00991    0.01249
 33 Au    0.02612   -0.00048   -0.04339
 34 Pd    0.01497    0.01299   -0.02392
 35 Pd    0.00647    0.00019   -0.01936
 36 Pd    0.01195   -0.00012   -0.01652
 37 Pd    0.00632    0.00181   -0.00909
 38 Pd   -0.00111   -0.00931    0.04282
 39 Pd    0.01110   -0.01331    0.03921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021189    0.013891    9.999492    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991486    1.988495    9.997194    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002346    2.009662   11.997370    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004070   -0.000706   12.008625    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.001168    0.016995   14.033820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997906    2.026925   14.051309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999673    2.022601   16.060106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006804    0.000218   16.045535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.018996   -0.002197   18.012996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996643    2.011836   17.996399    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.041335    3.996458    9.855291    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033230    6.023184    9.997774    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.007302    6.015684   11.989866    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999972    4.011888   12.019951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998014    4.001589   14.057699    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021219    5.999126   14.051351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001440    6.000098   16.045630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990041    4.012399   16.044615    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990637    4.012782   18.002625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993533    6.009944   17.997041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.966272   -0.013221    9.984103    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.987401    1.966149    9.865447    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.980395    1.991493   12.006276    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968031   -0.002832   12.001616    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983224   -0.013673   14.035670    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.976125    2.022878   14.052276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.983941    2.010573   16.040104    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.968574    0.000070   16.070520    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.967885    0.001002   18.027086    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.979548    2.041663   18.011738    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.960351    4.026383    9.989400    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.947481    6.051464    9.864445    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982376    6.028366   12.020545    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.975176    4.013408   11.999049    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986660    4.019400   14.069263    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.961395    6.001682   14.050461    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986486    6.009838   16.053016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984224    4.011964   16.034416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997686    4.009349   17.985972    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981622    5.979884   18.012176    ( 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 10:40:41  -115.042859  -3.19
iter:   2 10:41:20  -115.136488  -3.26  -2.70
iter:   3 10:41:59  -115.183337c -3.54  -2.57
iter:   4 10:42:40  -114.957779c -4.18  -2.55
iter:   5 10:43:20  -114.956552c -5.06  -3.45
iter:   6 10:44:00  -114.955468c -5.21  -3.52
iter:   7 10:44:40  -114.954937c -5.53  -3.71
iter:   8 10:45:20  -114.955104c -5.99  -3.85
iter:   9 10:46:01  -114.954923c -6.16  -3.95
iter:  10 10:46:42  -114.956035c -6.14  -4.02c
iter:  11 10:47:19  -114.955122c -6.57  -3.93
iter:  12 10:47:53  -114.955034c -6.85  -4.28c
iter:  13 10:48:27  -114.955028c -6.99  -4.43c
iter:  14 10:49:00  -114.954970c -7.17  -4.58c
iter:  15 10:49:35  -114.955008c -7.50c -4.69c

Converged after 15 iterations.

Dipole moment: (-8.669632, 0.038209, 0.084756) |e|*Ang

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

Kinetic:       -195.992721
Potential:      +25.468015
External:        +0.000000
XC:             +59.634472
Entropy (-ST):   -2.197425
Local:           -2.966061
--------------------------
Free energy:   -116.053720
Extrapolated:  -114.955008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51348    1.46822
  0   299     -0.47905    1.32358
  0   300     -0.43528    1.11625
  0   301     -0.41208    1.00076

  1   298     -0.45091    1.19249
  1   299     -0.43054    1.09282
  1   300     -0.40457    0.96324
  1   301     -0.36606    0.77462


Fermi level: -0.41192

No gap

Forces in eV/Ang:
  0 Pd    0.01024   -0.00105    0.00877
  1 Pd    0.00081    0.00241    0.03069
  2 Pd   -0.00304   -0.00126   -0.02935
  3 Pd    0.00507   -0.00581    0.00825
  4 Au   -0.01825    0.00015   -0.02739
  5 Pd   -0.00788    0.00261   -0.01798
  6 Pd    0.00804    0.00596    0.00051
  7 Pd   -0.00841   -0.00029   -0.00730
  8 Pd   -0.00215    0.00212    0.04096
  9 Pd   -0.01044    0.00620    0.03211
 10 Au    0.01203   -0.00726   -0.02703
 11 Pd   -0.00569    0.00605    0.03247
 12 Au    0.01461    0.00597   -0.01332
 13 Pd    0.00151   -0.00490   -0.01205
 14 Pd   -0.00876   -0.00136   -0.01156
 15 Pd   -0.00789   -0.00081   -0.02163
 16 Pd    0.00153   -0.00198    0.00385
 17 Pd    0.00090   -0.00361   -0.01808
 18 Pd    0.00180   -0.00274    0.02663
 19 Pd   -0.00108   -0.00443    0.03248
 20 Pd   -0.00349   -0.00139    0.02291
 21 Au    0.00555   -0.00821   -0.01168
 22 Au   -0.00177    0.00085    0.00224
 23 Pd   -0.00083    0.00046   -0.03260
 24 Pd    0.02585   -0.00066   -0.00252
 25 Pd    0.00114    0.00114   -0.02598
 26 Pd    0.00061    0.00536   -0.00270
 27 Au   -0.00720   -0.00154    0.01632
 28 Pd    0.00791   -0.00313    0.03623
 29 Pd    0.00388   -0.00102    0.03491
 30 Pd    0.00141   -0.00369   -0.00266
 31 Au   -0.01118    0.01211   -0.01701
 32 Pd    0.00303    0.00179   -0.01214
 33 Au   -0.00605   -0.00974   -0.02882
 34 Pd    0.00904   -0.00121   -0.02885
 35 Pd    0.00279    0.00457   -0.02262
 36 Pd   -0.00503    0.00283   -0.00612
 37 Pd    0.00116   -0.00243    0.00997
 38 Pd   -0.00343    0.00222    0.03051
 39 Pd    0.00190    0.00309    0.03516

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.890    12.890   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.698    60.698   1.3% ||
Hamiltonian:                                18.555     0.056   0.0% |
 Atomic:                                     1.500     0.794   0.0% |
  XC Correction:                             0.706     0.706   0.0% |
 Calculate atomic Hamiltonians:              4.907     4.907   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                12.051    12.051   0.3% |
LCAO initialization:                        60.114     0.381   0.0% |
 LCAO eigensolver:                           5.171     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.258     0.258   0.0% |
  Potential matrix:                          4.818     4.818   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              53.338    53.338   1.2% |
 Set positions (LCAO WFS):                   1.225     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.689     0.689   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.444     0.444   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                4368.614   233.474   5.1% |-|
 Davidson:                                3552.129   737.003  16.1% |-----|
  Apply H:                                 357.892   350.246   7.6% |--|
   HMM T:                                    7.646     7.646   0.2% |
  Subspace diag:                           615.949     0.027   0.0% |
   calc_h_matrix:                          446.150    99.333   2.2% ||
    Apply H:                               346.817   338.804   7.4% |--|
     HMM T:                                  8.013     8.013   0.2% |
   diagonalize:                             10.268    10.268   0.2% |
   rotate_psi:                             159.504   159.504   3.5% ||
  calc. matrices:                         1295.440   605.928  13.2% |----|
   Apply H:                                689.511   674.168  14.7% |-----|
    HMM T:                                  15.343    15.343   0.3% |
  diagonalize:                             245.204   245.204   5.3% |-|
  rotate_psi:                              300.641   300.641   6.5% |--|
 Density:                                  323.780     0.005   0.0% |
  Atomic density matrices:                   1.120     1.120   0.0% |
  Mix:                                     128.623   128.623   2.8% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          193.945   193.940   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              196.010     1.158   0.0% |
  Atomic:                                   33.961    18.591   0.4% |
   XC Correction:                           15.370    15.370   0.3% |
  Calculate atomic Hamiltonians:           104.746   104.746   2.3% ||
  Communicate:                               0.033     0.033   0.0% |
  Poisson:                                   0.786     0.786   0.0% |
  XC 3D grid:                               55.327    55.327   1.2% |
 Orthonormalize:                            63.221     0.002   0.0% |
  calc_s_matrix:                             2.061     2.061   0.0% |
  inverse-cholesky:                         50.031    50.031   1.1% |
  projections:                               7.587     7.587   0.2% |
  rotate_psi_s:                              3.540     3.540   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      69.724    69.724   1.5% ||
-------------------------------------------------------------------
Total:                                              4591.071 100.0%

Memory usage: 1012.46 MiB
Date: Mon Mar 27 10:49:46 2023
