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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 09:16:17 2023
Arch:   x86_64
Pid:    89783
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.48 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 Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdAu      |  
 |    |Pd Au     Pd Au    |  
 | Au |    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 Au     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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:18:15  -147.919698
iter:   2 09:18:50  -142.273552  -1.29  -1.21
iter:   3 09:19:24  -153.349547  -1.44  -1.25
iter:   4 09:19:59  -132.999434  -1.50  -1.21
iter:   5 09:20:35  -123.039969  -0.68  -1.32
iter:   6 09:21:10  -119.444924  -1.59  -1.67
iter:   7 09:21:46  -117.196049  -2.23  -1.79
iter:   8 09:22:23  -117.106390  -1.78  -1.84
iter:   9 09:22:59  -115.207815  -2.59  -1.92
iter:  10 09:23:35  -114.972368  -2.66  -2.01
iter:  11 09:24:12  -114.864146  -2.68  -2.08
iter:  12 09:24:47  -114.789269c -3.03  -2.21
iter:  13 09:25:23  -114.646537c -3.43  -2.29
iter:  14 09:26:00  -115.124614  -2.77  -2.38
iter:  15 09:26:35  -114.485813  -3.39  -2.22
iter:  16 09:27:12  -114.389967  -3.55  -2.60
iter:  17 09:27:48  -114.370066c -3.77  -2.90
iter:  18 09:28:25  -114.366059c -4.29  -3.05
iter:  19 09:29:02  -114.365561c -4.72  -3.07
iter:  20 09:29:39  -114.365534c -4.83  -3.12
iter:  21 09:30:16  -114.362270c -4.91  -3.09
iter:  22 09:30:53  -114.360513c -5.26  -3.38
iter:  23 09:31:30  -114.360976c -5.46  -3.63
iter:  24 09:32:07  -114.361296c -6.01  -3.79
iter:  25 09:32:44  -114.360923c -6.34  -3.82
iter:  26 09:33:20  -114.361374c -6.27  -3.89
iter:  27 09:33:58  -114.360935c -6.28  -3.96
iter:  28 09:34:35  -114.361116c -6.98  -3.94
iter:  29 09:35:11  -114.360901c -6.74  -4.07c
iter:  30 09:35:49  -114.360888c -6.95  -4.10c
iter:  31 09:36:25  -114.361182c -6.81  -4.17c
iter:  32 09:37:02  -114.360990c -6.95  -4.14c
iter:  33 09:37:39  -114.361081c -7.18  -4.33c
iter:  34 09:38:15  -114.360800c -6.79  -4.37c
iter:  35 09:38:52  -114.360934c -7.71c -4.41c

Converged after 35 iterations.

Dipole moment: (-3.888834, -0.272062, 0.050716) |e|*Ang

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

Kinetic:       -175.869927
Potential:       +8.999691
External:        +0.000000
XC:             +56.545389
Entropy (-ST):   -2.177666
Local:           -2.947255
--------------------------
Free energy:   -115.449767
Extrapolated:  -114.360934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50622    1.49617
  0   299     -0.45883    1.29795
  0   300     -0.44068    1.21318
  0   301     -0.38522    0.93929

  1   298     -0.43730    1.19701
  1   299     -0.42633    1.14375
  1   300     -0.40824    1.05427
  1   301     -0.37174    0.87251


Fermi level: -0.39738

No gap

Forces in eV/Ang:
  0 Pd    0.11309   -0.25910   -0.16053
  1 Au    0.00177   -0.01718   -0.65495
  2 Au    0.18395    0.35084    0.03613
  3 Pd   -0.00044   -0.43453   -0.20438
  4 Au    0.17160   -0.33859    0.19784
  5 Pd    0.13561    0.27135    0.17137
  6 Au   -0.00080    0.15675    0.33519
  7 Pd    0.12897   -0.13952    0.35806
  8 Pd    0.00249   -0.12848   -0.06167
  9 Pd    0.13210    0.00165   -0.10813
 10 Pd   -0.01089    0.27202    0.00948
 11 Pd   -0.00213    0.00634    0.25522
 12 Pd    0.11959   -0.22970   -0.18198
 13 Pd   -0.00034    0.42238    0.06105
 14 Pd   -0.00252    0.27049    0.03337
 15 Pd    0.00211   -0.29527   -0.00296
 16 Pd   -0.00060   -0.09495    0.20305
 17 Pd    0.12316    0.13602    0.07500
 18 Pd   -0.00015    0.11925   -0.10868
 19 Pd   -0.00787    0.00153   -0.22428
 20 Pd   -0.11129   -0.25176   -0.16591
 21 Au   -0.00278    0.17441   -0.83450
 22 Au   -0.18454    0.34726    0.06942
 23 Au    0.00053   -0.60123   -0.30626
 24 Au   -0.17227   -0.16060    0.37884
 25 Pd   -0.13212    0.39759    0.31280
 26 Pd    0.00020    0.10543    0.26631
 27 Pd   -0.12815   -0.13458    0.40343
 28 Pd   -0.00050    0.01546   -0.19112
 29 Pd   -0.13321    0.01110   -0.11304
 30 Pd    0.01156    0.26744    0.00516
 31 Pd    0.00243   -0.14160    0.10991
 32 Pd   -0.12108   -0.23703   -0.16531
 33 Pd    0.00216    0.43146    0.05624
 34 Pd    0.00115    0.12751    0.17268
 35 Pd    0.00111   -0.43890    0.13001
 36 Pd   -0.00051   -0.09808    0.18677
 37 Pd   -0.12090    0.13276    0.10308
 38 Pd    0.00201   -0.01186   -0.23318
 39 Pd    0.00863   -0.00577   -0.23277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999518   -0.025910    9.983947    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993833    2.003729    9.934505    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.006604    2.040532   12.009061    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993612   -0.043453   11.985009    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005369   -0.033859   14.030679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007217    2.032582   14.028031    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988129    2.021122   16.049862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006554   -0.013952   16.052148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988458   -0.012848   18.015622    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006867    2.005613   18.010977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987121    4.038097   10.000948    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993444    6.016976   10.025522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000168    5.993372   11.987250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993622    4.053133   12.011553    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987957    4.037944   14.014231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993867    5.986815   14.010599    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988149    6.006847   16.036648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005973    4.024496   16.023842    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988194    4.022820   18.010922    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992870    6.016495   17.999361    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987975   -0.025176    9.983409    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982484    2.022888    9.916550    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.980650    2.040174   12.012390    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982814   -0.060123   11.974821    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981876   -0.016060   14.048779    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969549    2.045207   14.042175    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999124    2.015990   16.042974    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969947   -0.013458   16.056685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999054    0.001546   18.002677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969441    2.006557   18.010486    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000259    4.037639   10.000516    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983005    6.002182   10.010991    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986996    5.992639   11.988917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982978    4.054040   12.011071    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999219    4.023646   14.028163    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982873    5.972452   14.023896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999053    6.006534   16.035019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970672    4.024171   16.026650    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999305    4.009709   17.998472    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983625    6.015765   17.998513    ( 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 09:39:52  -138.011717  -1.11
iter:   2 09:40:32  -241.826854  -0.51  -1.52
iter:   3 09:41:10  -127.221828  -1.30  -1.14
iter:   4 09:41:51  -116.319882  -1.76  -1.77
iter:   5 09:42:31  -115.159913  -2.40  -2.12
iter:   6 09:43:13  -115.279015  -2.59  -2.29
iter:   7 09:43:54  -114.865216  -3.07  -2.24
iter:   8 09:44:36  -114.684375  -3.76  -2.44
iter:   9 09:45:18  -114.658493c -3.49  -2.66
iter:  10 09:45:59  -114.642462c -3.95  -2.79
iter:  11 09:46:41  -114.640253c -4.46  -2.93
iter:  12 09:47:22  -114.635427c -4.30  -2.99
iter:  13 09:48:14  -114.640113c -4.60  -3.10
iter:  14 09:49:14  -114.635688c -4.81  -3.21
iter:  15 09:50:16  -114.634001c -5.10  -3.30
iter:  16 09:51:17  -114.634331c -5.00  -3.50
iter:  17 09:52:18  -114.633912c -5.37  -3.59
iter:  18 09:53:21  -114.634235c -5.64  -3.75
iter:  19 09:54:22  -114.633275c -5.99  -3.78
iter:  20 09:55:24  -114.633866c -6.40  -3.88
iter:  21 09:56:26  -114.633309c -6.25  -3.90
iter:  22 09:57:28  -114.633268c -6.48  -4.04c
iter:  23 09:58:29  -114.633276c -6.65  -4.10c
iter:  24 09:59:31  -114.633269c -6.57  -4.21c
iter:  25 10:00:32  -114.633477c -6.94  -4.39c
iter:  26 10:04:37  -114.633220c -7.36  -4.41c
iter:  27 10:05:37  -114.633470c -6.99  -4.40c
iter:  28 10:06:37  -114.633425c -7.43c -4.59c

Converged after 28 iterations.

Dipole moment: (-4.936907, 10.766387, 0.061924) |e|*Ang

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

Kinetic:       -183.453784
Potential:      +15.482611
External:        +0.000000
XC:             +57.394730
Entropy (-ST):   -2.196610
Local:           -2.958677
--------------------------
Free energy:   -115.731730
Extrapolated:  -114.633425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49443    1.43102
  0   299     -0.45913    1.27721
  0   300     -0.44571    1.21418
  0   301     -0.39320    0.95507

  1   298     -0.44348    1.20352
  1   299     -0.41839    1.08081
  1   300     -0.41022    1.04007
  1   301     -0.37887    0.88390


Fermi level: -0.40220

No gap

Forces in eV/Ang:
  0 Pd    0.03316   -0.03887   -0.06003
  1 Au    0.00639    0.01386   -0.27925
  2 Au   -0.07822   -0.08502   -0.03795
  3 Pd    0.02223    0.04330   -0.02171
  4 Au   -0.05208    0.06451    0.04084
  5 Pd   -0.03508    0.03033    0.12406
  6 Au    0.01556   -0.01985   -0.01309
  7 Pd   -0.03695   -0.01540    0.10365
  8 Pd    0.00849   -0.07173    0.02363
  9 Pd    0.07500    0.02950    0.01150
 10 Pd    0.01020    0.09192   -0.06980
 11 Pd    0.00212   -0.03439   -0.04533
 12 Pd    0.02509   -0.01902    0.00194
 13 Pd    0.01128    0.00335   -0.06474
 14 Pd    0.01944    0.02934    0.13900
 15 Pd    0.03473   -0.07303    0.11308
 16 Pd    0.00851   -0.03156    0.07461
 17 Pd    0.00324    0.03714    0.04905
 18 Pd    0.00515    0.09025    0.02780
 19 Pd    0.00527   -0.03540   -0.01149
 20 Pd   -0.03160   -0.03364   -0.05657
 21 Au   -0.00588    0.03071   -0.21329
 22 Au    0.08394   -0.08330   -0.11192
 23 Au   -0.02462    0.18549    0.04415
 24 Au    0.06716    0.00000   -0.03452
 25 Pd    0.01878   -0.06637    0.00838
 26 Pd   -0.01229    0.02174    0.06076
 27 Pd    0.03080   -0.01766    0.01905
 28 Pd   -0.00765   -0.00883    0.01506
 29 Pd   -0.07546    0.03851    0.01548
 30 Pd   -0.01040    0.08741   -0.06599
 31 Pd   -0.00150   -0.14148   -0.14078
 32 Pd   -0.02440   -0.00776    0.06619
 33 Pd   -0.01152   -0.04358   -0.06041
 34 Pd   -0.01762    0.06144    0.12280
 35 Pd   -0.03250   -0.00322    0.11068
 36 Pd   -0.00714   -0.03689    0.07534
 37 Pd   -0.00387    0.03579    0.10802
 38 Pd   -0.00444    0.01764   -0.01286
 39 Pd   -0.00448   -0.04364   -0.01303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004199   -0.032654    9.975912    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994536    2.005046    9.898035    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000035    2.034890   12.005346    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995994   -0.043119   11.980651    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.001483   -0.030296   14.037025    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004798    2.038530   14.043046    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989790    2.020548   16.051783    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003868   -0.016990   16.066826    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989394   -0.021821   18.017546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.016227    2.008794   18.011137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988107    4.050662    9.993551    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993650    6.013348   10.023190    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004048    5.989052   11.985652    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994830    4.057685   12.005211    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990018    4.043778   14.029480    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997616    5.976048   14.022705    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989056    6.002518   16.046670    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007542    4.029832   16.029850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988745    4.033689   18.012827    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993357    6.012712   17.995902    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.983479   -0.031285    9.975691    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.981825    2.027915    9.885377    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.987827    2.034680   12.001067    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.980177   -0.046184   11.976520    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.987375   -0.017654   14.048834    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970254    2.042030   14.046179    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997807    2.019370   16.052137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971980   -0.016689   16.062734    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998228    0.000752   18.002396    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960020    2.010800   18.011025    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999258    4.049674    9.993485    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982868    5.985593    9.996974    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.983175    5.989455   11.994379    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981762    4.053646   12.005147    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997340    4.031505   14.043056    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979396    5.967750   14.037065    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998282    6.001602   16.044958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969057    4.029330   16.039266    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998849    4.011484   17.994777    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983229    6.011024   17.994804    ( 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 10:08:06  -119.692760  -2.13
iter:   2 10:09:04  -159.101393  -1.24  -1.86
iter:   3 10:10:03  -118.874784  -1.91  -1.42
iter:   4 10:11:02  -114.898400  -2.34  -2.02
iter:   5 10:12:01  -114.727870  -3.20  -2.57
iter:   6 10:13:00  -114.684353c -3.59  -2.77
iter:   7 10:13:59  -114.675056c -4.16  -2.99
iter:   8 10:14:58  -114.681377c -4.37  -3.14
iter:   9 10:15:56  -114.667558c -4.78  -3.06
iter:  10 10:16:54  -114.669785c -5.15  -3.41
iter:  11 10:17:53  -114.667530c -5.56  -3.39
iter:  12 10:18:50  -114.666084c -5.24  -3.52
iter:  13 10:19:50  -114.665818c -5.61  -3.74
iter:  14 10:20:49  -114.665511c -6.02  -3.79
iter:  15 10:21:47  -114.666635c -5.72  -3.76
iter:  16 10:22:47  -114.665656c -6.48  -3.94
iter:  17 10:23:44  -114.666032c -6.62  -4.17c
iter:  18 10:24:40  -114.665746c -6.91  -4.25c
iter:  19 10:25:39  -114.665727c -6.73  -4.39c
iter:  20 10:26:39  -114.665709c -7.22  -4.64c
iter:  21 10:27:34  -114.665695c -7.53c -4.71c

Converged after 21 iterations.

Dipole moment: (-5.103587, 11.347629, 0.068294) |e|*Ang

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

Kinetic:       -186.645330
Potential:      +18.113141
External:        +0.000000
XC:             +57.946427
Entropy (-ST):   -2.199449
Local:           -2.980209
--------------------------
Free energy:   -115.765419
Extrapolated:  -114.665695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49412    1.42158
  0   299     -0.45704    1.25823
  0   300     -0.44354    1.19422
  0   301     -0.39730    0.96554

  1   298     -0.44711    1.21136
  1   299     -0.41510    1.05448
  1   300     -0.41184    1.03822
  1   301     -0.38242    0.89155


Fermi level: -0.40419

No gap

Forces in eV/Ang:
  0 Pd   -0.00488   -0.01914   -0.01662
  1 Au   -0.00856    0.02762   -0.12462
  2 Au    0.02474    0.00775   -0.08171
  3 Pd   -0.00406    0.07567    0.01836
  4 Au    0.01473   -0.02275   -0.00111
  5 Pd    0.02286   -0.00206   -0.00809
  6 Au   -0.01652    0.00032    0.06892
  7 Pd   -0.00273   -0.00149   -0.00753
  8 Pd   -0.00799   -0.02095    0.03447
  9 Pd    0.01618    0.03286    0.02527
 10 Pd    0.02226    0.00064   -0.04252
 11 Pd    0.01031   -0.00858   -0.05769
 12 Pd   -0.04526    0.04935    0.05590
 13 Pd    0.00145   -0.13054   -0.02990
 14 Pd   -0.01851   -0.02858    0.02279
 15 Pd   -0.00960    0.05382    0.05445
 16 Pd    0.00416    0.02752    0.00235
 17 Pd   -0.02532   -0.02116    0.06433
 18 Pd    0.01124    0.01212    0.04281
 19 Pd    0.01538   -0.02714    0.05398
 20 Pd    0.00371   -0.03333   -0.03077
 21 Au    0.00894    0.01964   -0.13326
 22 Au   -0.03143    0.01596   -0.07303
 23 Au    0.01339    0.00296   -0.06842
 24 Au   -0.02365    0.01808    0.01992
 25 Pd   -0.01125    0.01733    0.02143
 26 Pd    0.00690   -0.02790   -0.02551
 27 Pd    0.01013    0.01001    0.01113
 28 Pd    0.00837   -0.01766    0.03416
 29 Pd   -0.01537    0.01772    0.01345
 30 Pd   -0.02240    0.02195   -0.04592
 31 Pd   -0.00828   -0.00986   -0.03477
 32 Pd    0.04452    0.03255    0.04030
 33 Pd   -0.00020   -0.05580   -0.00493
 34 Pd    0.01749   -0.06253    0.00319
 35 Pd    0.01166    0.02875    0.01328
 36 Pd   -0.00485    0.05417    0.03295
 37 Pd    0.02695   -0.04439    0.03848
 38 Pd   -0.01170    0.01683    0.05785
 39 Pd   -0.01422   -0.00982    0.04822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005676   -0.038239    9.970370    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993756    2.008925    9.866987    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000982    2.034492   11.993907    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996414   -0.034675   11.980748    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002204   -0.032526   14.039812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007005    2.041219   14.048264    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988392    2.020737   16.061828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002796   -0.018679   16.072423    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988775   -0.028184   18.022400    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.022160    2.014086   18.014063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991211    4.056247    9.985461    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994998    6.010899   10.015769    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000244    5.992930   11.991504    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995475    4.044329   11.999210    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988524    4.043147   14.038274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997886    5.977827   14.034106    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989920    6.004016   16.051319    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005315    4.029607   16.040295    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990345    4.039675   18.018592    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995425    6.007901   18.000697    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.981934   -0.038359    9.968513    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982666    2.032697    9.854887    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.986287    2.035346   11.987834    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.980811   -0.041845   11.968007    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986176   -0.016418   14.052210    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968825    2.043880   14.051114    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998149    2.017483   16.053164    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973714   -0.017021   16.067403    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998941   -0.001699   18.006052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.954162    2.014656   18.012628    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996132    4.057673    9.985106    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981799    5.977621    9.987517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986906    5.991680   12.001078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981272    4.047624   12.002378    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998774    4.027127   14.049622    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979493    5.968441   14.044108    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997385    6.006149   16.053314    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971473    4.026160   16.049143    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997232    4.014221   17.999937    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981341    6.007963   17.998772    ( 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 10:28:59  -117.803223  -2.38
iter:   2 10:29:58  -147.077769  -1.43  -1.97
iter:   3 10:30:54  -117.602145  -2.05  -1.50
iter:   4 10:31:51  -114.824640  -2.51  -2.09
iter:   5 10:32:48  -114.718615  -3.39  -2.68
iter:   6 10:33:46  -114.694518c -3.79  -2.89
iter:   7 10:34:43  -114.692845c -4.63  -3.11
iter:   8 10:35:35  -114.691261c -4.65  -3.15
iter:   9 10:36:30  -114.686450c -4.78  -3.18
iter:  10 10:37:21  -114.684478c -5.24  -3.38
iter:  11 10:38:15  -114.682510c -5.41  -3.53
iter:  12 10:39:04  -114.682438c -5.65  -3.80
iter:  13 10:39:48  -114.681826c -6.02  -3.93
iter:  14 10:40:40  -114.682423c -5.94  -3.72
iter:  15 10:41:37  -114.681753c -6.51  -4.21c
iter:  16 10:42:33  -114.681937c -6.39  -3.98
iter:  17 10:43:28  -114.682157c -6.82  -4.38c
iter:  18 10:44:23  -114.682121c -7.15  -4.50c
iter:  19 10:45:19  -114.682188c -7.21  -4.62c
iter:  20 10:46:16  -114.682057c -7.44c -4.64c

Converged after 20 iterations.

Dipole moment: (-5.188405, 11.879712, 0.072777) |e|*Ang

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

Kinetic:       -190.595215
Potential:      +21.396867
External:        +0.000000
XC:             +58.600289
Entropy (-ST):   -2.199217
Local:           -2.984389
--------------------------
Free energy:   -115.781666
Extrapolated:  -114.682057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49770    1.42066
  0   299     -0.45878    1.24856
  0   300     -0.44537    1.18473
  0   301     -0.40124    0.96619

  1   298     -0.44991    1.20653
  1   299     -0.41865    1.05319
  1   300     -0.41190    1.01951
  1   301     -0.38814    0.90104


Fermi level: -0.40800

No gap

Forces in eV/Ang:
  0 Pd   -0.00150   -0.00830   -0.01235
  1 Au   -0.00331   -0.00061   -0.06138
  2 Au    0.00879    0.00562   -0.04931
  3 Pd   -0.00273    0.02844   -0.01223
  4 Au    0.00203    0.03842   -0.01946
  5 Pd   -0.01012   -0.01205   -0.02814
  6 Au    0.00488   -0.02548    0.04371
  7 Pd   -0.00634    0.02793    0.00242
  8 Pd   -0.00280    0.00082    0.04124
  9 Pd    0.00025    0.00271    0.03392
 10 Pd    0.01150   -0.00278   -0.01822
 11 Pd    0.00091    0.00663    0.01049
 12 Pd    0.00546   -0.00775    0.01927
 13 Pd   -0.01057   -0.00825    0.00939
 14 Pd    0.00020   -0.03796   -0.03478
 15 Pd    0.00078   -0.00099   -0.02906
 16 Pd   -0.00947    0.01677    0.00634
 17 Pd   -0.00450   -0.02075    0.01652
 18 Pd    0.00227   -0.00731    0.05890
 19 Pd    0.00720    0.00085    0.07070
 20 Pd    0.00369   -0.01205   -0.01741
 21 Au    0.00209    0.01027   -0.05938
 22 Au   -0.00579   -0.00311   -0.05746
 23 Au    0.00047    0.00757   -0.05319
 24 Au   -0.00045    0.02945   -0.01532
 25 Pd    0.00986   -0.00923   -0.02318
 26 Pd   -0.00018   -0.02050   -0.00326
 27 Pd    0.00464    0.01452    0.00630
 28 Pd    0.00425   -0.00009    0.04466
 29 Pd   -0.00393   -0.00164    0.03735
 30 Pd   -0.01048    0.00117   -0.02878
 31 Pd   -0.00093    0.02028    0.00551
 32 Pd   -0.00149   -0.00009    0.01584
 33 Pd    0.00801   -0.02933   -0.00734
 34 Pd    0.00199   -0.02475   -0.02201
 35 Pd   -0.00292    0.01136   -0.01404
 36 Pd    0.01262    0.01042   -0.00515
 37 Pd    0.00110   -0.00694    0.00610
 38 Pd   -0.00068    0.00492    0.05894
 39 Pd   -0.00693    0.00208    0.05637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006883   -0.043005    9.964899    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993063    2.010576    9.839072    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001793    2.034586   11.981423    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996551   -0.027389   11.978089    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002329   -0.027415   14.039201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006112    2.041675   14.048677    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988826    2.017056   16.072962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001110   -0.015789   16.077662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988261   -0.032137   18.030744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.026166    2.017108   18.020224    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994313    4.060293    9.978348    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995703    6.010341   10.014230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000262    5.992432   11.996302    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994347    4.038862   11.997265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988283    4.038393   14.039039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.998707    5.976421   14.036235    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988994    6.006347   16.055890    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004113    4.027385   16.047949    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991410    4.042800   18.029891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997395    6.005509   18.012419    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.981057   -0.044173    9.961679    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983207    2.037090    9.828175    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.985784    2.034583   11.972240    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.980717   -0.037302   11.956668    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986350   -0.011923   14.051613    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969722    2.043088   14.050534    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998050    2.014299   16.054775    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975309   -0.015617   16.071522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999728   -0.002803   18.013965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.949626    2.016632   18.018829    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.993172    4.063185    9.976356    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981214    5.974710    9.982438    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987460    5.991839   12.006838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982082    4.041159   11.999287    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999347    4.023045   14.051470    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.978546    5.969281   14.047026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998787    6.008651   16.057621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972238    4.024794   16.056088    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996416    4.016319   18.010004    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.979498    6.006296   18.007977    ( 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 10:47:39  -115.830397  -2.58
iter:   2 10:48:34  -126.023282  -1.94  -2.18
iter:   3 10:49:31  -115.414034  -2.36  -1.75
iter:   4 10:50:26  -114.730159  -3.06  -2.35
iter:   5 10:51:22  -114.708846  -3.76  -2.91
iter:   6 10:52:17  -114.699760c -4.54  -3.02
iter:   7 10:53:14  -114.693960c -5.00  -3.16
iter:   8 10:54:11  -114.691879c -4.72  -3.36
iter:   9 10:55:06  -114.692071c -5.51  -3.58
iter:  10 10:55:56  -114.690914c -5.85  -3.63
iter:  11 10:56:46  -114.691014c -5.80  -3.80
iter:  12 10:57:45  -114.690453c -6.18  -4.02c
iter:  13 10:58:39  -114.690947c -6.23  -3.92
iter:  14 10:59:30  -114.690493c -6.65  -4.20c
iter:  15 11:00:24  -114.690491c -6.70  -4.26c
iter:  16 11:01:22  -114.690720c -6.97  -4.43c
iter:  17 11:02:03  -114.690572c -7.37  -4.41c
iter:  18 11:02:44  -114.690580c -7.38  -4.60c
iter:  19 11:03:24  -114.690488c -7.43c -4.71c

Converged after 19 iterations.

Dipole moment: (-5.237831, 11.416608, 0.075494) |e|*Ang

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

Kinetic:       -194.750127
Potential:      +24.863428
External:        +0.000000
XC:             +59.291201
Entropy (-ST):   -2.198438
Local:           -2.995771
--------------------------
Free energy:   -115.789707
Extrapolated:  -114.690488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50086    1.42357
  0   299     -0.46036    1.24452
  0   300     -0.44690    1.18026
  0   301     -0.40270    0.96129

  1   298     -0.45126    1.20127
  1   299     -0.42178    1.05658
  1   300     -0.41023    0.99890
  1   301     -0.39224    0.90920


Fermi level: -0.41045

No gap

Forces in eV/Ang:
  0 Pd    0.00122   -0.00057   -0.00733
  1 Au   -0.00002   -0.00916   -0.00055
  2 Au    0.00386   -0.00009   -0.04132
  3 Pd   -0.00237    0.00051   -0.02202
  4 Au   -0.00491    0.01570   -0.02568
  5 Pd   -0.00666   -0.00591   -0.03492
  6 Au   -0.00475    0.00812    0.01953
  7 Pd    0.00914   -0.00591    0.00401
  8 Pd   -0.00108    0.00590    0.03819
  9 Pd   -0.00409   -0.00968    0.03633
 10 Pd    0.00427   -0.00426   -0.00404
 11 Pd   -0.00186    0.01155    0.03642
 12 Pd    0.00021   -0.00392   -0.00037
 13 Pd    0.00464    0.01293    0.00142
 14 Pd   -0.00269   -0.02653   -0.01582
 15 Pd   -0.00641    0.00633   -0.02122
 16 Pd    0.00310   -0.00130   -0.00133
 17 Pd    0.00186    0.00232   -0.00351
 18 Pd   -0.00371   -0.01627    0.03178
 19 Pd    0.00399    0.01673    0.03116
 20 Pd   -0.00033   -0.00089   -0.01180
 21 Au    0.00081    0.00470   -0.00355
 22 Au   -0.00485    0.00584   -0.03082
 23 Au    0.00346   -0.00737   -0.01879
 24 Au    0.00267    0.01250   -0.02338
 25 Pd    0.01059   -0.00643   -0.02829
 26 Pd    0.00334    0.00350    0.01398
 27 Pd   -0.00631    0.00286    0.00939
 28 Pd    0.00047    0.00231    0.02794
 29 Pd    0.00391   -0.00791    0.03413
 30 Pd   -0.00472   -0.00705   -0.00442
 31 Pd    0.00270    0.02123    0.03330
 32 Pd   -0.00120   -0.00834   -0.01055
 33 Pd   -0.00150   -0.00017   -0.01638
 34 Pd    0.00044   -0.02010   -0.02584
 35 Pd    0.00819    0.00623   -0.03216
 36 Pd   -0.00520   -0.00290   -0.01081
 37 Pd    0.00124   -0.00194   -0.00784
 38 Pd    0.00400   -0.00245    0.02852
 39 Pd   -0.00239    0.01029    0.03450

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.663    16.663   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.884    79.884   1.2% |
Hamiltonian:                                13.302     0.088   0.0% |
 Atomic:                                     4.015     3.167   0.0% |
  XC Correction:                             0.847     0.847   0.0% |
 Calculate atomic Hamiltonians:              6.257     6.257   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 2.897     2.897   0.0% |
LCAO initialization:                        56.102     0.378   0.0% |
 LCAO eigensolver:                           5.339     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.258     0.258   0.0% |
  Potential matrix:                          4.993     4.993   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              49.176    49.176   0.8% |
 Set positions (LCAO WFS):                   1.210     0.242   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.678     0.678   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.625     0.625   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                6243.475   469.582   7.3% |--|
 Davidson:                                5029.744   947.642  14.7% |-----|
  Apply H:                                 532.243   520.409   8.1% |--|
   HMM T:                                   11.834    11.834   0.2% |
  Subspace diag:                           871.890     0.039   0.0% |
   calc_h_matrix:                          644.757   131.746   2.0% ||
    Apply H:                               513.010   500.607   7.8% |--|
     HMM T:                                 12.403    12.403   0.2% |
   diagonalize:                             16.530    16.530   0.3% |
   rotate_psi:                             210.564   210.564   3.3% ||
  calc. matrices:                         1858.275   808.394  12.6% |----|
   Apply H:                               1049.882  1026.100  15.9% |-----|
    HMM T:                                  23.782    23.782   0.4% |
  diagonalize:                             447.271   447.271   6.9% |--|
  rotate_psi:                              372.423   372.423   5.8% |-|
 Density:                                  460.235     0.008   0.0% |
  Atomic density matrices:                   1.693     1.693   0.0% |
  Mix:                                     177.147   177.147   2.8% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          281.278   281.270   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              266.193     1.954   0.0% |
  Atomic:                                   56.560    36.362   0.6% |
   XC Correction:                           20.198    20.198   0.3% |
  Calculate atomic Hamiltonians:           137.515   137.515   2.1% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   1.158     1.158   0.0% |
  XC 3D grid:                               68.978    68.978   1.1% |
 Orthonormalize:                            17.722     0.003   0.0% |
  calc_s_matrix:                             2.580     2.580   0.0% |
  inverse-cholesky:                          0.385     0.385   0.0% |
  projections:                              10.044    10.044   0.2% |
  rotate_psi_s:                              4.709     4.709   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.725    29.725   0.5% |
-------------------------------------------------------------------
Total:                                              6439.817 100.0%

Memory usage: 1011.95 MiB
Date: Mon Mar 27 11:03:36 2023
