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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    80854
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: 184.66 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 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 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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     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 Au     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 Au     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 Pd     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 11:17:44  -153.428658
iter:   2 11:18:38  -144.871672  -1.26  -1.20
iter:   3 11:19:32  -149.904562  -1.51  -1.26
iter:   4 11:20:20  -148.127505  -1.27  -1.24
iter:   5 11:21:13  -136.866538  -0.59  -1.28
iter:   6 11:22:05  -128.052848  -1.45  -1.61
iter:   7 11:22:53  -120.297998  -1.67  -1.77
iter:   8 11:23:46  -118.983606  -2.18  -1.83
iter:   9 11:24:38  -118.925442  -2.13  -1.94
iter:  10 11:25:26  -118.498228  -2.70  -2.06
iter:  11 11:26:19  -118.165325  -3.04  -2.14
iter:  12 11:27:13  -118.039350  -2.99  -2.20
iter:  13 11:28:01  -118.070528c -3.01  -2.28
iter:  14 11:28:54  -117.907850c -3.18  -2.28
iter:  15 11:29:46  -117.875592c -3.19  -2.42
iter:  16 11:30:34  -117.861425c -3.99  -2.54
iter:  17 11:31:25  -117.838219c -4.01  -2.57
iter:  18 11:32:18  -117.827448c -3.71  -2.67
iter:  19 11:33:06  -117.825005c -4.18  -2.78
iter:  20 11:33:57  -117.829123c -4.10  -2.94
iter:  21 11:34:49  -117.814096c -4.45  -2.97
iter:  22 11:35:37  -117.814186c -5.28  -3.50
iter:  23 11:36:29  -117.813498c -5.31  -3.53
iter:  24 11:37:22  -117.812876c -5.55  -3.60
iter:  25 11:38:11  -117.812883c -6.04  -3.82
iter:  26 11:39:02  -117.812903c -6.30  -3.88
iter:  27 11:39:55  -117.813235c -6.42  -3.93
iter:  28 11:40:47  -117.813181c -6.92  -3.92
iter:  29 11:41:35  -117.813297c -7.21  -4.03c
iter:  30 11:42:29  -117.813259c -6.74  -4.01c
iter:  31 11:43:22  -117.813209c -6.94  -4.12c
iter:  32 11:44:11  -117.813234c -7.42c -4.26c

Converged after 32 iterations.

Dipole moment: (-6.497413, 0.184315, 0.241623) |e|*Ang

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

Kinetic:       -192.833776
Potential:      +18.263468
External:        +0.000000
XC:             +60.951682
Entropy (-ST):   -2.303074
Local:           -3.043072
--------------------------
Free energy:   -118.964771
Extrapolated:  -117.813234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32459    1.44956
  0   307     -0.29615    1.32922
  0   308     -0.25462    1.13350
  0   309     -0.21219    0.92230

  1   306     -0.24719    1.09683
  1   307     -0.21363    0.92947
  1   308     -0.19471    0.83625
  1   309     -0.17752    0.75395


Fermi level: -0.22776

No gap

Forces in eV/Ang:
  0 Pd    0.07258    0.04478   -0.01337
  1 Au   -0.00389   -0.00092   -0.26869
  2 Pd    0.00399   -0.00734    0.23883
  3 Pd    0.12622    0.08225   -0.03342
  4 Pd   -0.00072    0.42850    0.17857
  5 Pd   -0.00799   -0.09558   -0.16521
  6 Pd    0.01266   -0.15237   -0.06903
  7 Pd   -0.00274    0.09723    0.29724
  8 Pd    0.11564   -0.07704   -0.22578
  9 Pd    0.00083   -0.09649    0.19245
 10 Pd    0.07285   -0.04344   -0.00613
 11 Pd    0.13043   -0.00373    0.10258
 12 Au    0.20749    0.00379   -0.27066
 13 Pd    0.12794   -0.08992   -0.10572
 14 Pd   -0.11729   -0.42426    0.01400
 15 Au    0.17320    0.15211   -0.00331
 16 Pd   -0.14446    0.16482    0.33128
 17 Au   -0.00366   -0.14372    0.18586
 18 Pd   -0.01875    0.06947    0.21246
 19 Pd    0.00031    0.09217    0.24063
 20 Pd    0.00121    0.00408   -1.12989
 21 Pd   -0.08063   -0.09185    0.11535
 22 Au    0.01013    0.00312   -0.29792
 23 Pd   -0.00406   -0.00782    0.23085
 24 Pd   -0.12183    0.24274    0.09006
 25 Pd    0.00307    0.28656    0.03642
 26 Pd    0.00599   -0.00093    0.04119
 27 Pd   -0.01324   -0.15457   -0.09940
 28 Pd    0.00334   -0.04178    0.03040
 29 Pd   -0.11210   -0.08456   -0.22007
 30 Au    0.00164    0.00744    0.27915
 31 Pd   -0.08057    0.09166    0.12328
 32 Au   -0.18269   -0.00397   -0.49416
 33 Pd   -0.15808    0.00683   -0.17308
 34 Pd   -0.12087   -0.23676    0.08397
 35 Pd    0.12094   -0.28209   -0.12490
 36 Au   -0.17007   -0.00072    0.19501
 37 Pd    0.14227    0.16625    0.29263
 38 Pd    0.00605    0.06277    0.15510
 39 Pd    0.01688    0.07351    0.21580
 40 Pd   -0.00080   -0.03981   -0.20848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995467    0.004478    9.998663    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993267    2.005356    9.973131    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988608    2.004713   12.029330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006279    0.008225   12.002106    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988137    0.042850   14.028752    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992858    1.995889   13.994374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989475    1.990210   16.009439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993383    0.009723   16.046066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999774   -0.007704   17.999212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993740    1.995799   18.041035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995495    4.006550    9.999387    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006699    6.015969   10.010258    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.008958    6.016721   11.978381    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006450    4.001903   11.994875    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976480    3.968469   14.012295    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010976    6.031553   14.010564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973763    6.032825   16.049470    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993290    3.996523   16.034929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986334    4.017842   18.043035    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993687    6.025559   18.045853    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993777    4.011303   19.914248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991041   -0.009185   10.011535    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983774    2.005759    9.970208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998698    2.004665   12.028532    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970579    0.024274   12.014453    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999411    0.028656   14.014537    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983361    2.005354   14.015014    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997780    1.989990   16.006402    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983095   -0.004178   16.019382    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987894   -0.008456   17.999783    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982925    2.006192   18.049705    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991046    4.020061   10.012328    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964493    6.015946    9.950584    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983296    6.017025   11.988139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970675    3.987219   12.013844    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011198    3.982686   13.998405    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965755    6.016270   14.030395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013330    6.032967   16.045606    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983367    4.017172   16.031852    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000792    4.018246   18.043369    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982682    6.012361   18.000941    ( 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 11:45:37  -127.841912  -1.51
iter:   2 11:46:30  -188.854566  -0.94  -1.73
iter:   3 11:47:23  -125.773376  -1.57  -1.30
iter:   4 11:48:12  -119.325505  -2.10  -1.87
iter:   5 11:49:06  -118.357841  -2.57  -2.25
iter:   6 11:50:01  -118.244609  -3.34  -2.45
iter:   7 11:50:55  -118.171301c -3.32  -2.54
iter:   8 11:51:44  -118.098060c -4.00  -2.59
iter:   9 11:52:37  -118.072647c -3.58  -2.80
iter:  10 11:53:32  -118.067043c -4.12  -2.96
iter:  11 11:54:22  -118.063186c -4.66  -3.06
iter:  12 11:55:17  -118.062113c -4.88  -3.17
iter:  13 11:56:11  -118.080309c -4.91  -3.22
iter:  14 11:57:00  -118.061655c -4.60  -3.01
iter:  15 11:57:53  -118.061386c -5.07  -3.36
iter:  16 11:58:48  -118.060820c -5.46  -3.53
iter:  17 11:59:38  -118.060242c -5.34  -3.71
iter:  18 12:00:29  -118.060176c -5.70  -3.89
iter:  19 12:01:23  -118.060104c -5.84  -3.93
iter:  20 12:02:17  -118.059913c -6.18  -3.72
iter:  21 12:03:07  -118.059759c -6.57  -4.14c
iter:  22 12:04:02  -118.059757c -6.67  -4.34c
iter:  23 12:04:54  -118.059811c -6.93  -4.41c
iter:  24 12:05:42  -118.059866c -7.15  -4.52c
iter:  25 12:06:37  -118.059912c -7.20  -4.66c
iter:  26 12:07:31  -118.059843c -7.56c -4.74c

Converged after 26 iterations.

Dipole moment: (-7.238439, -3.927108, 0.236895) |e|*Ang

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

Kinetic:       -198.454327
Potential:      +23.026470
External:        +0.000000
XC:             +61.566740
Entropy (-ST):   -2.300448
Local:           -3.048501
--------------------------
Free energy:   -119.210067
Extrapolated:  -118.059843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33184    1.43734
  0   307     -0.30030    1.30154
  0   308     -0.26689    1.14316
  0   309     -0.22719    0.94573

  1   306     -0.24980    1.05865
  1   307     -0.22271    0.92344
  1   308     -0.20346    0.82872
  1   309     -0.18954    0.76205


Fermi level: -0.23806

No gap

Forces in eV/Ang:
  0 Pd    0.00262    0.05391    0.00291
  1 Au    0.01380   -0.01378   -0.16354
  2 Pd    0.01287   -0.02096   -0.07503
  3 Pd    0.00747    0.08113   -0.02617
  4 Pd    0.00186   -0.03584    0.02021
  5 Pd    0.02282    0.01108    0.00183
  6 Pd   -0.03415    0.00822    0.12382
  7 Pd    0.00968   -0.00309    0.09498
  8 Pd    0.02727    0.01774   -0.02406
  9 Pd    0.00530   -0.15509    0.07447
 10 Pd   -0.00411   -0.05257    0.00469
 11 Pd    0.08248    0.00713   -0.04830
 12 Au   -0.14704    0.01383    0.06387
 13 Pd    0.00854   -0.06579    0.00427
 14 Pd    0.01917    0.03760    0.03639
 15 Au   -0.02808   -0.02829    0.15853
 16 Pd    0.07781   -0.01966   -0.01878
 17 Au    0.01289    0.04505    0.02400
 18 Pd   -0.14180   -0.00903    0.03852
 19 Pd    0.00553    0.14792    0.07251
 20 Pd    0.00124   -0.00684   -0.58433
 21 Pd   -0.02722    0.01962    0.03426
 22 Au   -0.01127    0.00030   -0.17632
 23 Pd   -0.01192   -0.02032   -0.07983
 24 Pd    0.01449   -0.04825   -0.01671
 25 Pd   -0.00053    0.05300    0.05531
 26 Pd   -0.02388   -0.00466    0.12972
 27 Pd    0.03454    0.00322    0.05581
 28 Pd   -0.00944    0.09472    0.05201
 29 Pd   -0.02393    0.01089   -0.02703
 30 Au   -0.00566   -0.01697    0.15514
 31 Pd   -0.01966   -0.01876    0.03568
 32 Au   -0.03583   -0.00005   -0.19179
 33 Pd    0.08454    0.01405    0.00103
 34 Pd    0.01720    0.04684   -0.06134
 35 Pd   -0.03280   -0.03951    0.07382
 36 Au    0.06273    0.00454   -0.11372
 37 Pd   -0.08271   -0.02016    0.06385
 38 Pd   -0.00863   -0.07143    0.14390
 39 Pd    0.14047   -0.00481    0.03418
 40 Pd   -0.00704   -0.01646    0.01200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997618    0.012410    9.998695    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994912    2.003593    9.945740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990334    2.001882   12.025843    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010388    0.020533   11.997963    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988354    0.049069   14.035782    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995539    1.994892   13.990463    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985480    1.987427   16.023345    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994536    0.011771   16.065515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006118   -0.007395   17.990511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994431    1.973793   18.055266    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996802    3.998822    9.999826    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.020387    6.016776   10.006731    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.995591    6.018563   11.979661    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010736    3.991339   11.992763    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975961    3.962578   14.017241    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011773    6.031794   14.030502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979966    6.034475   16.055405    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994826    3.998609   16.042621    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967955    4.018444   18.053228    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994393    6.046552   18.061044    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993964    4.010541   19.812119    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985582   -0.009010   10.018755    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982606    2.005875    9.940470    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997090    2.001903   12.024239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969353    0.024267   12.014601    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999421    0.042535   14.022435    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980495    2.004742   14.032429    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001810    1.986521   16.010957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981987    0.006736   16.026713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982061   -0.009201   17.990851    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982252    2.004236   18.076298    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986543    4.019990   10.019925    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.955387    6.015840    9.913972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990008    6.018971   11.983930    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969816    3.987198   12.008202    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010088    3.970622   14.004596    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.969413    6.016825   14.020923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006453    6.034590   16.061007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982428    4.009725   16.053915    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018955    4.019481   18.053097    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981773    6.009284   17.997229    ( 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 12:08:49  -126.845018  -1.84
iter:   2 12:09:38  -183.687615  -1.00  -1.77
iter:   3 12:10:28  -125.010219  -1.64  -1.32
iter:   4 12:11:19  -119.058323  -2.18  -1.93
iter:   5 12:12:06  -118.283796  -2.78  -2.36
iter:   6 12:12:59  -118.259123  -3.57  -2.65
iter:   7 12:13:52  -118.171033c -3.55  -2.69
iter:   8 12:14:39  -118.158134c -4.31  -2.87
iter:   9 12:15:32  -118.147387c -4.21  -2.93
iter:  10 12:16:26  -118.140432c -4.33  -3.11
iter:  11 12:17:14  -118.140516c -4.92  -3.28
iter:  12 12:18:05  -118.144577c -4.96  -3.31
iter:  13 12:18:58  -118.137543c -4.87  -3.17
iter:  14 12:19:47  -118.137880c -5.18  -3.57
iter:  15 12:20:39  -118.137361c -5.59  -3.54
iter:  16 12:21:33  -118.137009c -5.95  -3.67
iter:  17 12:22:25  -118.136765c -5.85  -3.78
iter:  18 12:23:15  -118.137408c -5.88  -4.01c
iter:  19 12:24:09  -118.136704c -6.65  -3.89
iter:  20 12:24:56  -118.136804c -6.88  -4.21c
iter:  21 12:25:42  -118.136839c -6.68  -4.34c
iter:  22 12:26:33  -118.136807c -7.26  -4.46c
iter:  23 12:27:21  -118.136836c -7.29  -4.48c
iter:  24 12:28:13  -118.136851c -7.35  -4.55c
iter:  25 12:29:05  -118.136942c -7.35  -4.65c
iter:  26 12:29:53  -118.136872c -7.96c -4.71c

Converged after 26 iterations.

Dipole moment: (-7.354756, -6.357192, 0.225647) |e|*Ang

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

Kinetic:       -200.525050
Potential:      +24.652504
External:        +0.000000
XC:             +61.929732
Entropy (-ST):   -2.288909
Local:           -3.049603
--------------------------
Free energy:   -119.281327
Extrapolated:  -118.136872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33872    1.42016
  0   307     -0.31115    1.30049
  0   308     -0.27675    1.13719
  0   309     -0.24324    0.97053

  1   306     -0.25349    1.02174
  1   307     -0.23056    0.90739
  1   308     -0.21249    0.81880
  1   309     -0.20043    0.76116


Fermi level: -0.24914

No gap

Forces in eV/Ang:
  0 Pd   -0.01694   -0.00375    0.00790
  1 Au    0.01243    0.00360   -0.10831
  2 Pd   -0.03996   -0.00145   -0.07304
  3 Pd   -0.04691   -0.05318    0.02970
  4 Pd    0.02294   -0.06242   -0.00412
  5 Pd   -0.02523    0.02151    0.08607
  6 Pd    0.01580    0.06225    0.08698
  7 Pd   -0.00105    0.01786   -0.06042
  8 Pd   -0.05610    0.01485    0.07335
  9 Pd    0.01192   -0.13604   -0.07234
 10 Pd   -0.00602    0.00131    0.01706
 11 Pd   -0.02044    0.00135    0.02140
 12 Au    0.01271    0.00394   -0.00503
 13 Pd   -0.04824    0.04159    0.02823
 14 Pd    0.01425    0.05325    0.02899
 15 Au   -0.01378    0.00290   -0.04686
 16 Pd    0.00004   -0.04487   -0.05364
 17 Au   -0.00462   -0.03291    0.12726
 18 Pd   -0.15996   -0.01140   -0.09539
 19 Pd   -0.00969    0.15057   -0.05115
 20 Pd    0.00033   -0.01134   -0.05852
 21 Pd    0.01795    0.03877   -0.01712
 22 Au   -0.02377   -0.00688   -0.06401
 23 Pd    0.05677    0.00214   -0.09842
 24 Pd    0.02316   -0.00288   -0.06382
 25 Pd   -0.00795   -0.07566    0.02570
 26 Pd    0.02251    0.02939    0.00697
 27 Pd   -0.01440    0.06156    0.11413
 28 Pd   -0.00099   -0.01884    0.03216
 29 Pd    0.05792    0.03557    0.07969
 30 Au   -0.01330   -0.06363    0.13819
 31 Pd    0.00713   -0.04151   -0.00875
 32 Au    0.02603    0.00569   -0.07828
 33 Pd    0.02447    0.00464    0.08723
 34 Pd    0.02222   -0.00076   -0.05923
 35 Pd    0.00199    0.06188    0.05771
 36 Au   -0.01706   -0.02227    0.07048
 37 Pd    0.01806   -0.04365   -0.06233
 38 Pd   -0.00379    0.00049    0.00630
 39 Pd    0.16074   -0.02986   -0.09133
 40 Pd    0.00900    0.04812    0.04153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996796    0.014484    9.999516    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.996771    2.003520    9.923680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986213    2.000884   12.018244    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007038    0.018368   12.000014    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991062    0.046789   14.038580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993293    1.996385   13.998103    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986312    1.992716   16.036692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994710    0.015134   16.066091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002236   -0.006175   17.994911    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996006    1.951301   18.052243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997014    3.996531   10.001873    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.022752    6.017125   10.009018    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.994976    6.019551   11.977380    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007294    3.992582   11.994652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976580    3.963919   14.022055    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011707    6.033346   14.030508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980575    6.030982   16.053328    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994685    3.994284   16.060857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944275    4.017815   18.046584    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993468    6.070416   18.061101    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994063    4.009051   19.768864    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985556   -0.005170   10.019621    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.979613    2.005134    9.922674    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003189    2.001335   12.013423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970776    0.025769   12.007939    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998526    0.039744   14.027845    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982361    2.007968   14.038311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001147    1.991527   16.024658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981594    0.007226   16.032669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986321   -0.005929   17.995965    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980540    1.996394   18.101675    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985526    4.015861   10.021924    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.954526    6.016439    9.891160    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.993480    6.020091   11.991563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971238    3.985313   12.000440    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010929    3.972349   14.012023    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.967152    6.014394   14.027963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007738    6.031240   16.060221    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981779    4.008220   16.061852    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042652    4.016920   18.046821    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982560    6.013710   17.999442    ( 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 12:31:14  -120.667914  -2.31
iter:   2 12:32:04  -148.095620  -1.49  -2.01
iter:   3 12:32:57  -120.925515  -2.09  -1.52
iter:   4 12:33:51  -118.298779  -2.56  -2.10
iter:   5 12:34:39  -118.196673  -3.34  -2.71
iter:   6 12:35:32  -118.194948c -4.19  -2.94
iter:   7 12:36:25  -118.177210c -4.44  -3.01
iter:   8 12:37:06  -118.172402c -4.35  -3.19
iter:   9 12:37:52  -118.174984c -4.98  -3.34
iter:  10 12:38:35  -118.170766c -5.16  -3.29
iter:  11 12:39:26  -118.170758c -5.70  -3.58
iter:  12 12:40:19  -118.169968c -5.34  -3.64
iter:  13 12:41:06  -118.169948c -5.72  -3.76
iter:  14 12:41:57  -118.169690c -6.12  -3.84
iter:  15 12:42:50  -118.169469c -6.10  -4.03c
iter:  16 12:43:38  -118.169655c -6.47  -4.09c
iter:  17 12:44:29  -118.169585c -7.04  -4.48c
iter:  18 12:45:19  -118.169714c -7.20  -4.42c
iter:  19 12:46:06  -118.169745c -7.42c -4.61c

Converged after 19 iterations.

Dipole moment: (-7.062346, -6.740019, 0.218967) |e|*Ang

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

Kinetic:       -202.173491
Potential:      +25.948293
External:        +0.000000
XC:             +62.239369
Entropy (-ST):   -2.281562
Local:           -3.043136
--------------------------
Free energy:   -119.310526
Extrapolated:  -118.169745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34553    1.41566
  0   307     -0.32052    1.30714
  0   308     -0.28437    1.13580
  0   309     -0.25230    0.97628

  1   306     -0.25714    1.00047
  1   307     -0.23644    0.89737
  1   308     -0.21821    0.80824
  1   309     -0.20792    0.75919


Fermi level: -0.25704

No gap

Forces in eV/Ang:
  0 Pd   -0.00923   -0.01170   -0.01253
  1 Au   -0.00100    0.00025   -0.02250
  2 Pd   -0.00336    0.00451   -0.03209
  3 Pd   -0.01466    0.01395    0.00875
  4 Pd   -0.01979   -0.02097   -0.00309
  5 Pd    0.00353    0.02553    0.03123
  6 Pd   -0.02921    0.01023    0.03096
  7 Pd   -0.00010   -0.01650   -0.08637
  8 Pd   -0.06346   -0.00646    0.06126
  9 Pd    0.00414   -0.06085   -0.02982
 10 Pd   -0.00448    0.01072   -0.00348
 11 Pd   -0.01311    0.00058    0.01967
 12 Au   -0.03759   -0.00696    0.00181
 13 Pd   -0.01696   -0.00816    0.01773
 14 Pd    0.01278    0.03601    0.01117
 15 Au   -0.01731   -0.04290   -0.00957
 16 Pd    0.00839   -0.01108   -0.03356
 17 Au   -0.00210    0.03307    0.08895
 18 Pd   -0.06702    0.00463   -0.04808
 19 Pd   -0.00197    0.06209   -0.06649
 20 Pd   -0.00066   -0.00796    0.01671
 21 Pd    0.00822    0.00088   -0.02181
 22 Au   -0.00278   -0.00241   -0.04642
 23 Pd   -0.00679    0.00541   -0.00595
 24 Pd    0.01743   -0.02418   -0.02034
 25 Pd    0.01410   -0.00225    0.00256
 26 Pd    0.00706   -0.00019   -0.01620
 27 Pd    0.02559    0.01331    0.04035
 28 Pd    0.00916    0.00539    0.01057
 29 Pd    0.06078   -0.00330    0.06784
 30 Au    0.00138   -0.07309    0.08348
 31 Pd    0.00366   -0.00090   -0.01460
 32 Au    0.01607    0.00003    0.00032
 33 Pd    0.03933   -0.00504    0.02148
 34 Pd    0.01689    0.02555   -0.02008
 35 Pd   -0.01592    0.01395    0.01810
 36 Au    0.02448   -0.00455    0.00784
 37 Pd   -0.01261   -0.01106   -0.02709
 38 Pd    0.00585   -0.01622   -0.04721
 39 Pd    0.06299   -0.00039   -0.04492
 40 Pd    0.00640    0.07002    0.04193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995698    0.014221    9.997779    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.997271    2.003371    9.910330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984730    2.000997   12.012028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004839    0.021405   12.001380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988821    0.045525   14.040367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993415    2.000152   14.003858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981788    1.994784   16.046088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994836    0.014200   16.056282    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992618   -0.007147   18.003611    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997143    1.933289   18.049069    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996851    3.996609   10.001927    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023285    6.017367   10.012800    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988813    6.018955   11.975882    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004743    3.990294   11.997192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978106    3.967260   14.025619    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009932    6.027978   14.030878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981924    6.029238   16.049727    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994451    3.997635   16.081053    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.925689    4.018722   18.039340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992977    6.088886   18.053515    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994013    4.007373   19.744675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985921   -0.004376   10.017746    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.978294    2.004585    9.906519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003689    2.001709   12.010177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973146    0.023634   12.003418    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000437    0.041235   14.030641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983718    2.008777   14.039283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005168    1.993910   16.034579    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982791    0.008995   16.036756    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995701   -0.005980   18.005871    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980218    1.982937   18.125206    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985011    4.014992   10.021533    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.955044    6.016583    9.879174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000320    6.019848   11.995769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973565    3.987575   11.995089    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009199    3.972531   14.016840    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.969795    6.013073   14.031151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006203    6.029544   16.058660    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982429    4.004935   16.059637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060601    4.016602   18.040134    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983667    6.025132   18.005131    ( 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 12:47:19  -118.879090  -2.58
iter:   2 12:48:10  -129.218752  -2.03  -2.29
iter:   3 12:49:03  -118.660465  -2.52  -1.75
iter:   4 12:49:48  -118.200137  -3.15  -2.45
iter:   5 12:50:38  -118.194005  -4.08  -3.13
iter:   6 12:51:29  -118.187728c -4.41  -3.17
iter:   7 12:52:16  -118.188006c -4.98  -3.35
iter:   8 12:53:06  -118.185641c -4.95  -3.37
iter:   9 12:53:57  -118.186000c -5.61  -3.57
iter:  10 12:54:44  -118.185472c -5.73  -3.64
iter:  11 12:55:35  -118.185329c -5.76  -3.79
iter:  12 12:56:21  -118.185143c -5.79  -3.77
iter:  13 12:57:12  -118.185042c -6.26  -3.96
iter:  14 12:58:01  -118.185170c -6.33  -4.03c
iter:  15 12:58:47  -118.184882c -6.84  -4.23c
iter:  16 12:59:38  -118.185055c -6.51  -4.08c
iter:  17 13:00:31  -118.185058c -6.95  -4.35c
iter:  18 13:01:16  -118.185038c -7.21  -4.36c
iter:  19 13:02:08  -118.185019c -7.09  -4.44c
iter:  20 13:02:59  -118.184969c -7.52c -4.64c

Converged after 20 iterations.

Dipole moment: (-6.607376, -6.807533, 0.213926) |e|*Ang

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

Kinetic:       -204.189159
Potential:      +27.644219
External:        +0.000000
XC:             +62.542265
Entropy (-ST):   -2.275443
Local:           -3.044573
--------------------------
Free energy:   -119.322690
Extrapolated:  -118.184969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35031    1.41441
  0   307     -0.32675    1.31234
  0   308     -0.28952    1.13612
  0   309     -0.25730    0.97592

  1   306     -0.26043    0.99152
  1   307     -0.24098    0.89469
  1   308     -0.22206    0.80233
  1   309     -0.21268    0.75772


Fermi level: -0.26212

No gap

Forces in eV/Ang:
  0 Pd    0.00163   -0.00934   -0.00937
  1 Au   -0.00266    0.00127    0.02987
  2 Pd   -0.00093    0.00677    0.00070
  3 Pd    0.00181    0.00337    0.00759
  4 Pd   -0.00888    0.01475   -0.02099
  5 Pd   -0.00720    0.02317    0.02290
  6 Pd   -0.01005   -0.01154   -0.01206
  7 Pd   -0.00032    0.00261   -0.03260
  8 Pd   -0.00870   -0.01724    0.02301
  9 Pd   -0.00333   -0.00850   -0.01071
 10 Pd    0.00272    0.00517   -0.01132
 11 Pd   -0.00743    0.00052    0.03772
 12 Au    0.00590    0.00345    0.00249
 13 Pd    0.00292   -0.00945   -0.00445
 14 Pd    0.01707   -0.01610   -0.00007
 15 Au    0.00040   -0.02126   -0.03355
 16 Pd   -0.01258    0.02057    0.00100
 17 Au   -0.00300   -0.00688    0.02886
 18 Pd   -0.00314    0.00576    0.01073
 19 Pd   -0.00099   -0.00723   -0.01672
 20 Pd   -0.00314    0.00813   -0.00406
 21 Pd    0.00165   -0.00874    0.00152
 22 Au   -0.00211    0.00208    0.00777
 23 Pd   -0.00023    0.00607    0.00756
 24 Pd   -0.00555    0.01119   -0.00641
 25 Pd    0.01317    0.00215   -0.02024
 26 Pd    0.00180   -0.00695   -0.03825
 27 Pd    0.01750   -0.01212   -0.00413
 28 Pd   -0.00278    0.00347   -0.02345
 29 Pd    0.01077   -0.02338    0.02271
 30 Au    0.00581   -0.01584    0.03621
 31 Pd    0.00033    0.00762    0.00027
 32 Au    0.00137   -0.00182    0.02918
 33 Pd   -0.00173    0.00064   -0.00517
 34 Pd   -0.00715   -0.01295   -0.00083
 35 Pd   -0.00880   -0.00576   -0.00402
 36 Au   -0.00249    0.01229   -0.00372
 37 Pd    0.01724    0.02222   -0.01449
 38 Pd   -0.00037   -0.00836   -0.02680
 39 Pd    0.00616    0.00773    0.00911
 40 Pd    0.00038    0.02843    0.01204

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.294    20.294   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.017    86.017   1.3% ||
Hamiltonian:                                18.330     0.048   0.0% |
 Atomic:                                    10.863    10.229   0.2% |
  XC Correction:                             0.633     0.633   0.0% |
 Calculate atomic Hamiltonians:              4.452     4.452   0.1% |
 Communicate:                                0.101     0.101   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 2.831     2.831   0.0% |
LCAO initialization:                        76.594     0.364   0.0% |
 LCAO eigensolver:                           6.395     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.323     0.323   0.0% |
  Potential matrix:                          5.953     5.953   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              68.526    68.526   1.1% |
 Set positions (LCAO WFS):                   1.309     0.246   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.742     0.742   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.825     0.825   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6265.579   856.002  13.2% |----|
 Davidson:                                4596.080   903.138  13.9% |-----|
  Apply H:                                 423.864   414.186   6.4% |--|
   HMM T:                                    9.679     9.679   0.1% |
  Subspace diag:                           789.072     0.035   0.0% |
   calc_h_matrix:                          564.880   149.635   2.3% ||
    Apply H:                               415.244   405.411   6.2% |-|
     HMM T:                                  9.833     9.833   0.2% |
   diagonalize:                             15.870    15.870   0.2% |
   rotate_psi:                             208.288   208.288   3.2% ||
  calc. matrices:                         1636.020   836.170  12.8% |----|
   Apply H:                                799.850   781.016  12.0% |----|
    HMM T:                                  18.834    18.834   0.3% |
  diagonalize:                             448.311   448.311   6.9% |--|
  rotate_psi:                              395.675   395.675   6.1% |-|
 Density:                                  474.976     0.006   0.0% |
  Atomic density matrices:                   1.531     1.531   0.0% |
  Mix:                                     163.020   163.020   2.5% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          310.301   310.295   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              323.816     1.217   0.0% |
  Atomic:                                  130.354   110.994   1.7% ||
   XC Correction:                           19.360    19.360   0.3% |
  Calculate atomic Hamiltonians:           116.013   116.013   1.8% ||
  Communicate:                               0.029     0.029   0.0% |
  Poisson:                                   0.818     0.818   0.0% |
  XC 3D grid:                               75.385    75.385   1.2% |
 Orthonormalize:                            14.706     0.002   0.0% |
  calc_s_matrix:                             2.527     2.527   0.0% |
  inverse-cholesky:                          0.377     0.377   0.0% |
  projections:                               7.926     7.926   0.1% |
  rotate_psi_s:                              3.874     3.874   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.770    39.770   0.6% |
-------------------------------------------------------------------
Total:                                              6507.438 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:03:15 2023
