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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 12:25:18 2023
Arch:   x86_64
Pid:    62898
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: -13577760.494947

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.29 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Pd     Pd     Pd           
               Pd    PAu    PAu    PAu    Pd                
                                                            
                Pd    AAu    PPd    APd    Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:32:40  -234.243187
iter:   2 12:34:55  -217.405105  -1.33  -1.20
iter:   3 12:37:19  -210.862219  -1.21  -1.27
iter:   4 12:39:33  -225.095212  -0.80  -1.34
iter:   5 12:41:53  -195.349509  -1.11  -1.42
iter:   6 12:44:09  -185.896604  -1.93  -1.76
iter:   7 12:46:23  -183.778432  -2.30  -1.81
iter:   8 12:48:37  -184.467034  -2.14  -1.86
iter:   9 12:50:52  -181.740303  -2.30  -1.88
iter:  10 12:53:16  -181.181325  -2.79  -2.05
iter:  11 12:55:35  -181.159272  -2.99  -2.10
iter:  12 12:57:45  -181.208663c -3.09  -2.19
iter:  13 13:00:09  -180.981673c -3.19  -2.22
iter:  14 13:02:25  -181.273445c -3.40  -2.37
iter:  15 13:04:34  -180.790598  -3.24  -2.36
iter:  16 13:06:44  -180.738644  -3.62  -2.63
iter:  17 13:08:40  -180.725477c -3.83  -2.83
iter:  18 13:10:41  -180.716783c -4.43  -3.00
iter:  19 13:12:45  -180.720710c -4.39  -3.04
iter:  20 13:14:49  -180.711996c -4.57  -3.07
iter:  21 13:16:57  -180.708891c -5.09  -3.19
iter:  22 13:18:57  -180.707228c -5.13  -3.29
iter:  23 13:21:02  -180.706590c -5.20  -3.38
iter:  24 13:23:09  -180.706369c -5.45  -3.54
iter:  25 13:25:15  -180.706414c -6.07  -3.66
iter:  26 13:27:16  -180.706394c -6.11  -3.69
iter:  27 13:29:19  -180.706436c -6.02  -3.75
iter:  28 13:31:23  -180.706253c -6.43  -3.81
iter:  29 13:33:29  -180.706359c -6.30  -3.91
iter:  30 13:35:39  -180.706400c -6.29  -3.99
iter:  31 13:37:44  -180.706367c -6.50  -4.15c
iter:  32 13:39:49  -180.706326c -6.69  -4.20c
iter:  33 13:42:01  -180.706244c -7.02  -4.25c
iter:  34 13:44:09  -180.706208c -7.27  -4.47c
iter:  35 13:46:16  -180.706165c -7.72c -4.54c

Converged after 35 iterations.

Dipole moment: (-32.102357, -1.613043, 0.058856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -301.900686
Potential:      +36.084006
External:        +0.000000
XC:             +91.302579
Entropy (-ST):   -3.497445
Local:           -4.443342
--------------------------
Free energy:   -182.454888
Extrapolated:  -180.706165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49460    1.40962
  0   470     -0.48613    1.37377
  0   471     -0.47674    1.33270
  0   472     -0.46184    1.26487

  1   469     -0.45417    1.22887
  1   470     -0.44576    1.18866
  1   471     -0.42317    1.07784
  1   472     -0.39677    0.94604


Fermi level: -0.40757

No gap

Forces in eV/Ang:
  0 Pd   -0.11371    0.07738   -0.08130
  1 Pd   -0.12454    0.07920   -0.06780
  2 Au    0.09246    0.16500   -0.47424
  3 Pd    0.14429    0.06548   -0.03293
  4 Pd    0.18618    0.11462   -0.09774
  5 Pd    0.19514   -0.18865   -0.08077
  6 Au   -0.03614    0.15975   -0.22491
  7 Pd   -0.10772   -0.09939    0.07490
  8 Au   -0.40129   -0.22772   -0.06112
  9 Pd    0.27930    0.48403    0.03719
 10 Au    0.17299    0.00119   -0.13185
 11 Pd   -0.35338    0.24682    0.16019
 12 Pd   -0.01593   -0.02977    0.01878
 13 Pd    0.13074    0.04874    0.06693
 14 Au    0.14611    0.11819    0.65588
 15 Pd    0.07588   -0.04447   -0.03710
 16 Pd    0.08576   -0.07124   -0.09161
 17 Pd   -0.06825   -0.07864    0.06219
 18 Au   -0.11302   -0.17256   -0.44279
 19 Pd    0.11833    0.01586    0.22132
 20 Pd   -0.10728   -0.16896    0.09302
 21 Pd    0.11160   -0.08311    0.18364
 22 Pd    0.19392   -0.02272    0.12153
 23 Pd   -0.12589   -0.14010    0.14551
 24 Pd   -0.16576   -0.06778   -0.03412
 25 Au   -0.19763    0.16018    0.04506
 26 Pd    0.09534   -0.19550   -0.05010
 27 Pd    0.02936   -0.20472    0.07624
 28 Pd    0.05264    0.07806    0.01597
 29 Pd   -0.10883   -0.23025    0.09308
 30 Pd   -0.04933    0.10823   -0.13853
 31 Pd    0.04738    0.12477    0.03255
 32 Pd   -0.04914   -0.01016    0.11125
 33 Pd    0.00155    0.15470   -0.18212
 34 Pd    0.01949    0.09937    0.00047
 35 Pd   -0.01124    0.11894   -0.12182
 36 Au    0.22766    0.11517   -0.21875
 37 Pd   -0.13838    0.17234   -0.32826
 38 Pd   -0.26579    0.09655   -0.24890
 39 Au   -0.00395   -0.09093    0.23193
 40 Au    0.20895    0.03143    0.01301
 41 Pd    0.12832   -0.10913    0.12824
 42 Pd   -0.11904    0.14781   -0.07514
 43 Au    0.04152    0.14229    0.28093
 44 Pd   -0.22356   -0.06659    0.10228
 45 Pd   -0.06789    0.02036    0.07167
 46 Pd    0.07631   -0.03447    0.16314
 47 Pd    0.08540   -0.09541    0.11853
 48 Pd    0.08389   -0.10736    0.04682
 49 Pd   -0.08653   -0.11669    0.07324
 50 Au   -0.11824   -0.06741   -0.60878
 51 Au    0.03532   -0.13416    0.21125
 52 Pd   -0.16997   -0.09400    0.21101
 53 Pd   -0.23117    0.03442    0.22444
 54 Pd    0.09106    0.00205   -0.20447
 55 Pd    0.21564    0.14496   -0.07914
 56 Pd   -0.09604   -0.27663    0.09731
 57 Pd    0.06551    0.00749   -0.00390
 58 Pd    0.18162   -0.22284    0.27945
 59 Pd    0.02153   -0.03964   -0.08331
 60 Pd    0.03968    0.17955   -0.23075
 61 Pd    0.03759   -0.11859    0.01915
 62 Pd   -0.05933    0.09629   -0.12089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    APd    PPd    PAu    Pd           
               Pd     Au     Au     Au                      
                     Pd     Pd     Pd     Pd                
                Pd     Au     Pd     Pd                     
                      Au     Pd     Au     Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.690901    0.007738    9.991870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108582    2.465292    9.993220    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549047    0.016500    9.952576    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972994    2.463920    9.996707    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395947    3.287958   12.307058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978079    0.800259   12.308755    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536186    3.292471   12.294341    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110264    0.809185   12.324323    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.499671    1.615476   14.627553    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.986495    4.144023   14.637384    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394629    1.638367   14.620480    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760756    4.120302   14.649684    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213266    4.911767   16.952376    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809168    2.462246   16.957191    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.973176    2.469191   17.016086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547389    4.910297    9.996290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.967141    7.364992    9.990839    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370505    4.906880   10.006219    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.784791    7.354860    9.955721    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.226692    8.192827   12.338965    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785366    5.716972   12.326135    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388489    8.182929   12.335196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977957    5.731596   12.328986    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364740    6.538982   14.648216    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779518    9.003586   14.630253    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.195096    6.569010   14.638171    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.643156    8.990814   14.628655    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380265   -0.020472   16.958122    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638887    7.379922   16.952095    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528918   -0.023025   16.959806    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791161    7.382939   16.936645    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382067    0.012477   10.003255    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791180    2.456356   10.011125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864898    0.015470    9.981788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285456    2.467309   10.000047    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701148    3.288390   12.304651    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.306273    0.830641   12.294958    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.201020    3.293730   12.284007    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769515    0.828779   12.291942    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214463    1.629155   14.656858    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.654518    4.098763   14.634966    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715104    1.627335   14.646489    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109132    4.110402   14.626151    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.543953    4.928973   16.978591    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098680    2.450713   16.960726    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695483    4.916780   16.957664    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.291139    2.453925   16.966812    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223399    4.905203   10.011853    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642011    7.361380   10.004682    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693619    4.903075   10.007324    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109212    7.365376    9.939122    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.543332    8.177824   12.337958    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104039    5.724468   12.337934    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.029270    8.194682   12.339277    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642729    5.734074   12.296386    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073951    6.567488   14.625751    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461547    8.982701   14.643396    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546351    6.553741   14.633275    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976727    8.988080   14.661611    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704425   -0.003964   16.942167    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962533    7.390072   16.927423    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868502   -0.011859   16.952413    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115103    7.381745   16.938408    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:49:27  -186.008184  -1.63
iter:   2 13:51:37  -193.504136  -1.75  -1.97
iter:   3 13:53:51  -185.003551  -2.05  -1.81
iter:   4 13:56:06  -181.898223  -2.76  -2.03
iter:   5 13:58:15  -181.168287  -3.17  -2.35
iter:   6 14:00:30  -181.053699  -3.35  -2.58
iter:   7 14:02:38  -180.999350c -3.80  -2.67
iter:   8 14:04:44  -180.967472c -3.54  -2.78
iter:   9 14:06:56  -180.960284c -4.10  -2.94
iter:  10 14:09:06  -180.953249c -4.65  -3.01
iter:  11 14:11:14  -180.949263c -5.03  -3.09
iter:  12 14:13:30  -180.946438c -5.06  -3.16
iter:  13 14:15:41  -180.944501c -4.83  -3.26
iter:  14 14:17:49  -180.945537c -5.22  -3.34
iter:  15 14:20:22  -180.944867c -5.44  -3.41
iter:  16 14:22:44  -180.943898c -5.73  -3.43
iter:  17 14:24:58  -180.944021c -5.70  -3.51
iter:  18 14:27:13  -180.943238c -5.70  -3.53
iter:  19 14:29:57  -180.942881c -5.92  -3.71
iter:  20 14:32:14  -180.942987c -6.13  -3.77
iter:  21 14:34:28  -180.942826c -6.28  -3.83
iter:  22 14:36:41  -180.943032c -6.10  -3.87
iter:  23 14:38:57  -180.942844c -6.22  -3.90
iter:  24 14:41:41  -180.942817c -6.66  -4.05c
iter:  25 14:44:10  -180.942812c -7.04  -4.15c
iter:  26 14:46:31  -180.942918c -7.21  -4.21c
iter:  27 14:49:14  -180.942876c -7.08  -4.21c
iter:  28 14:51:32  -180.942950c -7.18  -4.23c
iter:  29 14:53:48  -180.942966c -7.39  -4.36c
iter:  30 14:56:06  -180.942973c -7.59c -4.42c

Converged after 30 iterations.

Dipole moment: (-36.436789, -2.701592, 0.061965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -313.622579
Potential:      +45.933463
External:        +0.000000
XC:             +92.951008
Entropy (-ST):   -3.504562
Local:           -4.452585
--------------------------
Free energy:   -182.695255
Extrapolated:  -180.942973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49801    1.40636
  0   470     -0.49123    1.37764
  0   471     -0.47777    1.31852
  0   472     -0.46842    1.27595

  1   469     -0.46011    1.23715
  1   470     -0.44936    1.18579
  1   471     -0.42640    1.07306
  1   472     -0.40167    0.94958


Fermi level: -0.41177

No gap

Forces in eV/Ang:
  0 Pd    0.01419   -0.02068   -0.07702
  1 Pd   -0.05339    0.00926   -0.05701
  2 Au   -0.02139    0.00808   -0.20613
  3 Pd    0.06272    0.02948   -0.02126
  4 Pd   -0.01813    0.01477    0.01338
  5 Pd   -0.06961    0.02177   -0.03058
  6 Au    0.09474   -0.05787    0.03783
  7 Pd    0.07251   -0.05668   -0.13283
  8 Au    0.18776    0.08727    0.09580
  9 Pd   -0.05270   -0.03994    0.14563
 10 Au   -0.19140    0.05001    0.11199
 11 Pd    0.00470    0.06554    0.15670
 12 Pd    0.00177    0.00272   -0.02721
 13 Pd    0.04824    0.00297    0.05537
 14 Au    0.01296   -0.01831    0.15186
 15 Pd    0.00730    0.04851   -0.01898
 16 Pd   -0.03080   -0.00613    0.02307
 17 Pd   -0.02007   -0.03927    0.01179
 18 Au    0.03117   -0.01171   -0.14876
 19 Pd   -0.05321    0.00440   -0.12729
 20 Pd    0.01959    0.04889    0.00046
 21 Pd    0.08833   -0.09408   -0.01173
 22 Pd    0.04175    0.02787    0.00008
 23 Pd   -0.02264   -0.00976    0.13031
 24 Pd   -0.06810   -0.08613   -0.00301
 25 Au    0.02138   -0.08367    0.00701
 26 Pd    0.00033    0.03750    0.08713
 27 Pd   -0.01980   -0.01692    0.01186
 28 Pd    0.01967   -0.01205   -0.00116
 29 Pd   -0.00388   -0.05040    0.01450
 30 Pd   -0.04509    0.02876   -0.03856
 31 Pd    0.03152   -0.01132   -0.03937
 32 Pd   -0.01384    0.01343   -0.04487
 33 Pd   -0.01436    0.00388   -0.04870
 34 Pd   -0.00208    0.05448   -0.08683
 35 Pd   -0.02836    0.00865   -0.00602
 36 Au   -0.10946    0.00953    0.08125
 37 Pd   -0.01174    0.00932    0.06664
 38 Pd    0.09668   -0.03622   -0.04933
 39 Au    0.09609   -0.01511   -0.10046
 40 Au   -0.10417    0.02765   -0.05578
 41 Pd   -0.12338   -0.01835    0.02448
 42 Pd    0.11801    0.02174    0.06709
 43 Au   -0.01281    0.02846    0.13140
 44 Pd   -0.01899    0.01172    0.06465
 45 Pd   -0.01383    0.04759    0.05560
 46 Pd    0.03510   -0.01844    0.11597
 47 Pd   -0.00071   -0.00713    0.00419
 48 Pd   -0.02511    0.01392    0.04505
 49 Pd    0.01239   -0.04100   -0.01372
 50 Au    0.01058   -0.00535   -0.18921
 51 Au   -0.06088    0.02383   -0.11337
 52 Pd   -0.02296    0.10606   -0.05318
 53 Pd    0.05559   -0.04938   -0.06284
 54 Pd   -0.04248    0.02714    0.02841
 55 Pd   -0.01996   -0.01639    0.00667
 56 Pd    0.03540   -0.01497    0.00261
 57 Pd    0.02233   -0.06566    0.05349
 58 Pd    0.02461   -0.00290   -0.00081
 59 Pd    0.01904   -0.00029    0.03292
 60 Pd    0.00431    0.05452   -0.05099
 61 Pd    0.00729   -0.05262    0.05841
 62 Pd   -0.01537   -0.00372   -0.01927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    APd    PPd    PAu    Pd           
               Pd     Au     Au     Au                      
                     Pd     Pd     Pd     Pd                
                Pd     Au     Pd     Pd                     
                      Au     Pd     Au     Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.690661    0.006769    9.982750    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101244    2.467424    9.986356    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548229    0.019791    9.924341    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981584    2.467923    9.994033    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396862    3.291184   12.306975    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973842    0.799680   12.304411    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545374    3.288912   12.294872    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116102    0.801883   12.311802    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.512964    1.621039   14.636477    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985249    4.147142   14.652890    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377558    1.643519   14.630012    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755968    4.130712   14.668160    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213210    4.911602   16.949862    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816070    2.463277   16.963874    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.976686    2.469073   17.041458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549269    4.914614    9.993788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965257    7.363300    9.991841    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367426    4.901675   10.008357    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.786306    7.351084    9.933845    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222993    8.193515   12.329196    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785777    5.719471   12.327569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.399222    8.172030   12.336731    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985135    5.734119   12.330806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.360539    6.535890   14.663764    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770055    8.993733   14.629435    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.194343    6.562809   14.639562    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644612    8.991749   14.636853    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378670   -0.025263   16.960476    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641692    7.379849   16.952214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526897   -0.031633   16.962683    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785796    7.387506   16.930620    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.386010    0.013175    9.999699    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789027    2.457584   10.008177    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863447    0.018175    9.974072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.285534    2.474384    9.991140    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698069    3.291052   12.302216    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.298431    0.833337   12.300038    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197752    3.297257   12.285954    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775477    0.826500   12.283165    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.224269    1.626248   14.650003    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.646939    4.102070   14.629433    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704350    1.623823   14.650914    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119473    4.114838   14.631918    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.543257    4.934017   16.996271    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.093396    2.450923   16.968889    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693051    4.921969   16.964442    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295880    2.451518   16.981150    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.224600    4.903048   10.014051    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640684    7.361208   10.010006    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693600    4.897125   10.007007    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108535    7.363821    9.910617    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.537609    8.178270   12.329469    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.099148    5.733956   12.335620    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031530    8.190126   12.336173    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639725    5.736890   12.296253    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.075118    6.567967   14.625256    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463749    8.977039   14.645115    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549620    6.547112   14.638709    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.981962    8.984459   14.665695    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.706701   -0.004585   16.944304    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963567    7.398347   16.918747    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869811   -0.019030   16.958695    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112641    7.382799   16.934627    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:59:23  -181.940490  -2.46
iter:   2 15:01:36  -183.507623  -2.50  -2.34
iter:   3 15:03:51  -182.037456  -2.77  -2.14
iter:   4 15:06:08  -181.034661  -3.62  -2.30
iter:   5 15:08:25  -181.005644  -4.34  -2.97
iter:   6 15:10:42  -181.003219c -4.36  -3.11
iter:   7 15:12:59  -180.995053c -4.79  -3.13
iter:   8 15:15:14  -180.991708c -4.70  -3.31
iter:   9 15:17:32  -180.990841c -5.31  -3.47
iter:  10 15:19:50  -180.990817c -5.76  -3.56
iter:  11 15:22:11  -180.991908c -5.56  -3.61
iter:  12 15:24:46  -180.990546c -5.77  -3.56
iter:  13 15:27:09  -180.990107c -5.93  -3.78
iter:  14 15:29:29  -180.990163c -6.43  -3.93
iter:  15 15:31:50  -180.989969c -6.68  -4.02c
iter:  16 15:34:06  -180.989925c -6.76  -4.03c
iter:  17 15:36:25  -180.989822c -6.65  -4.15c
iter:  18 15:38:48  -180.989770c -6.95  -4.07c
iter:  19 15:41:11  -180.989711c -7.16  -4.25c
iter:  20 15:43:32  -180.989725c -7.10  -4.30c
iter:  21 15:45:52  -180.989679c -7.19  -4.41c
iter:  22 15:48:13  -180.989719c -7.26  -4.42c
iter:  23 15:51:03  -180.989712c -7.75c -4.55c

Converged after 23 iterations.

Dipole moment: (-36.674717, -2.274937, 0.065845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -318.389627
Potential:      +49.852706
External:        +0.000000
XC:             +93.803909
Entropy (-ST):   -3.502810
Local:           -4.505295
--------------------------
Free energy:   -182.741116
Extrapolated:  -180.989712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50215    1.41019
  0   470     -0.49505    1.38024
  0   471     -0.48006    1.31435
  0   472     -0.47125    1.27416

  1   469     -0.46340    1.23746
  1   470     -0.45165    1.18130
  1   471     -0.42836    1.06679
  1   472     -0.40400    0.94512


Fermi level: -0.41498

No gap

Forces in eV/Ang:
  0 Pd   -0.01162   -0.02548   -0.02104
  1 Pd    0.00495    0.00609   -0.03098
  2 Au   -0.00138    0.00607   -0.13910
  3 Pd    0.00000    0.00115   -0.03496
  4 Pd    0.00018   -0.01832    0.09183
  5 Pd   -0.04053   -0.00498   -0.03507
  6 Au    0.00382   -0.00878    0.03107
  7 Pd    0.03742   -0.00605   -0.06342
  8 Au   -0.00318    0.03209    0.07323
  9 Pd   -0.05739   -0.07028    0.13856
 10 Au    0.02452    0.03068    0.05668
 11 Pd   -0.00754   -0.04704    0.10288
 12 Pd    0.01757    0.00381    0.01578
 13 Pd    0.04449   -0.04000    0.00491
 14 Au   -0.01821   -0.02056    0.11297
 15 Pd   -0.01180    0.02215    0.00605
 16 Pd   -0.01415    0.01632    0.01760
 17 Pd    0.00410    0.00557   -0.01228
 18 Au    0.01207   -0.00133   -0.09405
 19 Pd   -0.02501    0.01077   -0.10891
 20 Pd    0.02675    0.04435   -0.01296
 21 Pd    0.00005   -0.02701   -0.07259
 22 Pd   -0.01680    0.01520    0.02126
 23 Pd   -0.00091   -0.03156    0.06378
 24 Pd    0.03609    0.02593   -0.03717
 25 Au    0.04345    0.01151   -0.02686
 26 Pd   -0.03960    0.01454    0.00848
 27 Pd   -0.00389    0.02744    0.02057
 28 Pd   -0.01356   -0.03377    0.01284
 29 Pd    0.00358    0.00605    0.00696
 30 Pd   -0.00703   -0.00312    0.02253
 31 Pd    0.00104   -0.02956   -0.03989
 32 Pd    0.01712    0.01402   -0.05427
 33 Pd    0.01718   -0.00856   -0.04199
 34 Pd   -0.01996   -0.00510   -0.05416
 35 Pd    0.03165   -0.02226    0.03587
 36 Au    0.00449   -0.05327   -0.03135
 37 Pd   -0.02457   -0.00181    0.06982
 38 Pd    0.01875   -0.00615    0.04909
 39 Au   -0.09418    0.00751    0.00764
 40 Au   -0.00650   -0.01819    0.01121
 41 Pd    0.03516    0.02717   -0.01009
 42 Pd    0.04343   -0.02964    0.05208
 43 Au   -0.01446   -0.00574    0.11256
 44 Pd    0.03153    0.01588    0.02663
 45 Pd   -0.01452    0.01574    0.01575
 46 Pd    0.00091    0.00188    0.05300
 47 Pd   -0.01723    0.01215   -0.01514
 48 Pd   -0.01918    0.02453    0.00803
 49 Pd    0.02299    0.01122   -0.03015
 50 Au    0.00863   -0.00050   -0.11894
 51 Au    0.00464    0.00676   -0.08603
 52 Pd    0.03566    0.03622   -0.07758
 53 Pd    0.03840   -0.00027   -0.07648
 54 Pd   -0.04259    0.02343    0.03123
 55 Pd   -0.04356   -0.04524    0.00721
 56 Pd    0.04381    0.07501   -0.03504
 57 Pd   -0.00005   -0.02658   -0.00331
 58 Pd   -0.04299    0.00742   -0.09345
 59 Pd    0.01623    0.02206    0.06141
 60 Pd   -0.02167    0.01476    0.04438
 61 Pd   -0.00942    0.00624    0.02992
 62 Pd    0.00094   -0.01650    0.01907

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    APd    PPd    PAu    Pd           
               Pd     Au     Au     Au                      
                     Pd     Pd     Pd     Pd                
                Pd     Au     Pd     Pd                     
                      Au     Pd     Au     Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.687963    0.003070    9.973781    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096777    2.470148    9.977343    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548254    0.023832    9.884080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987649    2.470903    9.987127    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398827    3.291242   12.319607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966944    0.797189   12.296160    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550975    3.286779   12.298016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124134    0.796021   12.295854    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.517153    1.627225   14.651882    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978255    4.142339   14.682396    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372572    1.650993   14.642813    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.749420    4.131730   14.695103    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215626    4.911839   16.950856    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.827557    2.458397   16.968965    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.977162    2.466895   17.077619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549207    4.920013    9.992943    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962749    7.364166    9.994300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365727    4.898881   10.008271    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.788091    7.347398    9.904086    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.218094    8.195608   12.309301    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789113    5.726120   12.327210    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.406286    8.161146   12.328400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.988301    5.737628   12.335888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357021    6.528428   14.683187    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.768598    8.991307   14.623271    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.198762    6.562115   14.636782    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640389    8.992935   14.642457    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377400   -0.025575   16.965422    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641731    7.375461   16.954280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.525427   -0.037474   16.966070    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.781289    7.390512   16.929377    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.388803    0.010202    9.992057    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789910    2.460266    9.999381    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865131    0.019662    9.962091    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282809    2.478485    9.978073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700827    3.290240   12.305127    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.296272    0.827983   12.296739    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191221    3.300339   12.294799    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779656    0.825013   12.283377    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.216150    1.624975   14.648909    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.643184    4.101563   14.627968    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704238    1.624937   14.652971    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130904    4.114193   14.642298    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.541055    4.937174   17.025081    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.093254    2.452862   16.978279    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689007    4.927426   16.971208    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299335    2.450138   16.998429    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223423    4.902855   10.014008    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637748    7.363881   10.014614    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696294    4.894439   10.002972    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108508    7.362338    9.872127    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.535242    8.178499   12.313582    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.100242    5.744029   12.324541    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.036699    8.187710   12.324897    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632452    5.741960   12.299192    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.071059    6.562730   14.625423    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470699    8.982631   14.641725    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552001    6.539447   14.641340    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.980084    8.981761   14.656516    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710553   -0.002020   16.953887    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961300    7.406652   16.918465    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869476   -0.023165   16.966849    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110903    7.381727   16.934310    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:54:21  -182.566053  -2.30
iter:   2 15:56:45  -187.967789  -2.21  -2.20
iter:   3 15:59:08  -181.668049  -2.55  -1.94
iter:   4 16:01:27  -181.075008  -3.43  -2.48
iter:   5 16:03:47  -181.050815  -3.96  -2.90
iter:   6 16:06:08  -181.032415c -4.40  -2.96
iter:   7 16:08:24  -181.027606c -4.61  -3.17
iter:   8 16:10:40  -181.025509c -4.79  -3.30
iter:   9 16:12:55  -181.024511c -5.37  -3.40
iter:  10 16:15:11  -181.024954c -5.45  -3.48
iter:  11 16:17:26  -181.025848c -5.43  -3.52
iter:  12 16:19:40  -181.023496c -5.65  -3.52
iter:  13 16:21:57  -181.023178c -6.01  -3.76
iter:  14 16:24:21  -181.023092c -6.26  -3.85
iter:  15 16:26:40  -181.022785c -6.47  -3.97
iter:  16 16:28:58  -181.022675c -6.40  -3.99
iter:  17 16:31:17  -181.022557c -6.59  -4.00c
iter:  18 16:33:36  -181.022459c -6.89  -4.18c
iter:  19 16:35:56  -181.022444c -7.06  -4.20c
iter:  20 16:38:16  -181.022571c -6.69  -4.34c
iter:  21 16:40:37  -181.022480c -7.41c -4.49c

Converged after 21 iterations.

Dipole moment: (-36.206894, -2.017107, 0.068460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.689604
Potential:      +55.862348
External:        +0.000000
XC:             +95.081728
Entropy (-ST):   -3.494691
Local:           -4.529607
--------------------------
Free energy:   -182.769825
Extrapolated:  -181.022480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50833    1.41497
  0   470     -0.49948    1.37769
  0   471     -0.48588    1.31794
  0   472     -0.47545    1.27029

  1   469     -0.46672    1.22939
  1   470     -0.45541    1.17515
  1   471     -0.43228    1.06128
  1   472     -0.40806    0.94029


Fermi level: -0.42001

No gap

Forces in eV/Ang:
  0 Pd    0.00111   -0.00870   -0.00197
  1 Pd    0.03469   -0.00046    0.01123
  2 Au    0.00187    0.00816   -0.05496
  3 Pd   -0.03349   -0.01294    0.00448
  4 Pd   -0.01128   -0.00998    0.06573
  5 Pd    0.01120   -0.00879   -0.00283
  6 Au   -0.02524    0.02448    0.01526
  7 Pd    0.00231    0.03781   -0.00250
  8 Au   -0.04776   -0.03448   -0.00407
  9 Pd   -0.02743   -0.05058    0.07528
 10 Au    0.00884   -0.04230    0.01242
 11 Pd    0.00126   -0.02074    0.01329
 12 Pd    0.02164    0.00535    0.04041
 13 Pd    0.00581   -0.04974    0.04062
 14 Au   -0.01094   -0.02893    0.06044
 15 Pd   -0.00782   -0.01576    0.02457
 16 Pd    0.01367    0.00953   -0.02477
 17 Pd    0.01281    0.02562    0.01909
 18 Au   -0.01239    0.01303   -0.03628
 19 Pd    0.01391    0.02343   -0.04810
 20 Pd   -0.01099   -0.00247    0.00152
 21 Pd   -0.03815    0.02300   -0.05578
 22 Pd   -0.02401   -0.05003    0.05238
 23 Pd    0.03543   -0.01159   -0.02893
 24 Pd    0.04398    0.06143   -0.03855
 25 Au   -0.01741    0.05092   -0.01890
 26 Pd    0.00455    0.00971   -0.07472
 27 Pd    0.00808    0.02351    0.00634
 28 Pd   -0.02531   -0.01222    0.01228
 29 Pd    0.00958    0.03078    0.01032
 30 Pd    0.02666   -0.02082    0.02792
 31 Pd   -0.00797   -0.00951   -0.01708
 32 Pd    0.01865   -0.00071    0.01090
 33 Pd    0.00539   -0.00505   -0.02697
 34 Pd   -0.01290   -0.03094    0.03168
 35 Pd    0.02879   -0.01876    0.01461
 36 Au    0.06290    0.00054   -0.05261
 37 Pd    0.00928   -0.02427    0.01219
 38 Pd   -0.05537    0.02198    0.02455
 39 Au   -0.00217    0.02173    0.05122
 40 Au    0.04499   -0.06518    0.05810
 41 Pd    0.04140    0.01147   -0.01864
 42 Pd   -0.04825   -0.00282    0.01591
 43 Au   -0.01952   -0.00613    0.06756
 44 Pd    0.02850    0.01692    0.02495
 45 Pd    0.00411   -0.02705   -0.01066
 46 Pd   -0.00987    0.00899   -0.03394
 47 Pd   -0.00525    0.01216   -0.00346
 48 Pd    0.00696    0.00869   -0.04248
 49 Pd   -0.00462    0.03703   -0.00182
 50 Au   -0.00152    0.01367   -0.04149
 51 Au    0.00485   -0.01510   -0.03135
 52 Pd    0.02370   -0.04042   -0.02900
 53 Pd    0.00706    0.03060   -0.01502
 54 Pd    0.02569   -0.02174   -0.00409
 55 Pd    0.01361    0.00365   -0.02260
 56 Pd   -0.02630    0.01217   -0.03363
 57 Pd   -0.04637    0.02579   -0.02399
 58 Pd   -0.02150    0.02267   -0.06453
 59 Pd   -0.00903    0.02150    0.00015
 60 Pd   -0.03732   -0.00201    0.06724
 61 Pd   -0.00002    0.03536   -0.01335
 62 Pd    0.00202   -0.00306    0.00232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    APd    PPd    PAu    Pd           
               Pd     Au     Au     Au                      
                     Pd     Pd     Pd     Pd                
                Pd     Au     Pd     Pd                     
                      Au     Pd     Au     Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.687766    0.000963    9.969535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098312    2.471030    9.975295    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548083    0.026155    9.863284    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986858    2.470886    9.985764    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397733    3.290761   12.329868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965533    0.795874   12.293294    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551593    3.288051   12.300958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127666    0.797654   12.289079    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.516645    1.626148   14.656723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972877    4.135427   14.700936    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367594    1.648666   14.649487    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747709    4.131928   14.706358    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218664    4.912531   16.955142    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.831982    2.451767   16.976520    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.976663    2.462787   17.097218    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548653    4.920365    9.995108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963266    7.365111    9.992198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366220    4.900139   10.011050    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.787546    7.347562    9.889118    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217650    8.198959   12.296869    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788681    5.727997   12.327570    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.405777    8.159069   12.320342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.987655    5.732977   12.343373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359705    6.525108   14.687245    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.771244    8.995595   14.617388    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.197578    6.566068   14.634338    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640443    8.994929   14.636863    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377644   -0.023793   16.967577    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639395    7.373065   16.956122    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.525946   -0.036818   16.968552    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782275    7.389633   16.931057    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389367    0.008513    9.987601    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791785    2.461014    9.998122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865656    0.019802    9.954894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.280768    2.477309    9.977077    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703916    3.288384   12.306919    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.300821    0.827676   12.291676    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190522    3.298646   12.298954    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775898    0.826576   12.284320    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.217276    1.626705   14.652512    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.645409    4.094515   14.633107    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705907    1.625709   14.652113    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130245    4.114737   14.647796    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.538050    4.938163   17.042748    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095561    2.455415   16.985054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688229    4.926560   16.972902    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299960    2.450357   17.001136    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222774    4.903845   10.013994    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637546    7.365538   10.011733    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696358    4.896945   10.001829    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108342    7.363404    9.853426    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.533720    8.177091   12.304246    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.102199    5.743788   12.318083    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039509    8.189613   12.319838    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633260    5.741023   12.299543    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.071933    6.562132   14.622734    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469543    8.983957   14.637401    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547647    6.539317   14.640464    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978332    8.983393   14.647810    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710744    0.000910   16.956330    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956636    7.409885   16.924456    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869720   -0.021455   16.968414    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110251    7.381298   16.933676    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:44:20  -181.329748  -2.90
iter:   2 16:46:49  -181.479357  -3.07  -2.56
iter:   3 16:49:13  -181.516404c -3.35  -2.53
iter:   4 16:51:38  -181.045390c -3.99  -2.46
iter:   5 16:54:03  -181.042226  -4.91  -3.24
iter:   6 16:56:28  -181.038977c -4.91  -3.36
iter:   7 16:59:01  -181.037748c -5.25  -3.49
iter:   8 17:01:25  -181.037243c -5.60  -3.63
iter:   9 17:03:49  -181.037538c -6.04  -3.70
iter:  10 17:06:12  -181.037827c -5.93  -3.70
iter:  11 17:08:33  -181.036872c -5.91  -3.65
iter:  12 17:10:55  -181.036731c -6.32  -3.92
iter:  13 17:13:18  -181.036675c -6.64  -4.06c
iter:  14 17:15:40  -181.036620c -6.91  -4.09c
iter:  15 17:18:05  -181.036774c -6.71  -4.16c
iter:  16 17:20:28  -181.036635c -6.78  -4.13c
iter:  17 17:22:49  -181.036502c -7.05  -4.11c
iter:  18 17:25:13  -181.036491c -7.20  -4.40c
iter:  19 17:27:36  -181.036467c -7.48c -4.51c

Converged after 19 iterations.

Dipole moment: (-36.651527, -2.152364, 0.069105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.915913
Potential:      +59.425072
External:        +0.000000
XC:             +95.738670
Entropy (-ST):   -3.489036
Local:           -4.539778
--------------------------
Free energy:   -182.780986
Extrapolated:  -181.036467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51132    1.41676
  0   470     -0.50134    1.37465
  0   471     -0.48913    1.32102
  0   472     -0.47863    1.27316

  1   469     -0.46813    1.22395
  1   470     -0.45734    1.17210
  1   471     -0.43451    1.05963
  1   472     -0.41057    0.94004


Fermi level: -0.42257

No gap

Forces in eV/Ang:
  0 Pd    0.01394    0.00543   -0.01398
  1 Pd    0.02366    0.00162    0.01459
  2 Au    0.00366    0.00263   -0.00384
  3 Pd   -0.01674   -0.00484    0.02361
  4 Pd   -0.00555   -0.00551    0.03590
  5 Pd    0.00674    0.00643   -0.02154
  6 Au   -0.01672    0.00750    0.02432
  7 Pd    0.00727    0.02734   -0.00087
  8 Au   -0.05288   -0.01768   -0.01418
  9 Pd   -0.01190   -0.00937    0.06484
 10 Au    0.04508   -0.01741    0.01089
 11 Pd    0.00536   -0.02539   -0.00880
 12 Pd    0.01213    0.00559    0.02795
 13 Pd   -0.01540   -0.03206    0.03726
 14 Au   -0.00932   -0.01466    0.02542
 15 Pd    0.00318   -0.01044    0.01403
 16 Pd    0.01057   -0.01398   -0.03207
 17 Pd    0.00890    0.01271    0.03425
 18 Au   -0.00598    0.00900    0.00187
 19 Pd    0.00772    0.00761   -0.03426
 20 Pd   -0.00721   -0.01088   -0.00459
 21 Pd   -0.02708    0.01623   -0.02652
 22 Pd   -0.01178   -0.03045    0.05103
 23 Pd   -0.01051    0.02087   -0.03273
 24 Pd    0.00827    0.03064   -0.02102
 25 Au    0.00854    0.01540   -0.01927
 26 Pd    0.00228   -0.02261   -0.05063
 27 Pd    0.00460   -0.00834    0.00315
 28 Pd   -0.01129    0.01084   -0.01119
 29 Pd    0.00544    0.01628    0.00141
 30 Pd    0.01132   -0.00109    0.00777
 31 Pd   -0.01066    0.00993   -0.00831
 32 Pd   -0.00167    0.00422    0.03361
 33 Pd   -0.00598    0.00053   -0.01180
 34 Pd    0.00131   -0.01344    0.03526
 35 Pd    0.01177    0.00150   -0.00016
 36 Au    0.01673   -0.00150   -0.02346
 37 Pd    0.01083   -0.01131    0.00433
 38 Pd   -0.02247    0.02601    0.01703
 39 Au   -0.02736   -0.00648    0.01220
 40 Au    0.01631    0.01573    0.02327
 41 Pd    0.04947   -0.01429   -0.01069
 42 Pd   -0.03168    0.00400    0.01276
 43 Au   -0.00558   -0.00040    0.01749
 44 Pd    0.01882    0.00401    0.01553
 45 Pd    0.01223   -0.01655   -0.00642
 46 Pd    0.00002    0.00102   -0.01818
 47 Pd   -0.00563    0.00572    0.00868
 48 Pd    0.00702    0.00232   -0.04436
 49 Pd   -0.01136    0.02215    0.00149
 50 Au    0.00385    0.00626   -0.00059
 51 Au    0.00779   -0.00706   -0.00936
 52 Pd    0.00785   -0.03112   -0.01020
 53 Pd   -0.00358    0.00661   -0.02185
 54 Pd    0.02216   -0.02813    0.00824
 55 Pd   -0.00919    0.00437   -0.02171
 56 Pd   -0.01252    0.00719   -0.02163
 57 Pd   -0.00460    0.02043    0.00075
 58 Pd    0.00086   -0.01143   -0.02062
 59 Pd   -0.01116   -0.00402   -0.03600
 60 Pd   -0.02002    0.00169    0.01433
 61 Pd    0.00768    0.01573   -0.02628
 62 Pd   -0.00572    0.00848   -0.00753

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au            Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd     Pd     Pd                              
                    Pd    APd    PPd    PAu    Pd           
               Pd     Au     Au     Au                      
                     Pd     Pd     Pd     Pd                
                Pd     Au     Pd     Pd                     
                      Au     Pd     Au     Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.690012    0.000464    9.963945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101599    2.471910    9.975445    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548233    0.027821    9.849099    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.985186    2.470728    9.988298    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396186    3.289949   12.340454    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964584    0.796611   12.287888    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551017    3.288706   12.306750    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131789    0.801452   12.283313    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.511407    1.624617   14.658682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967642    4.130265   14.722360    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369249    1.646094   14.656317    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747666    4.129155   14.713276    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221947    4.913751   16.960892    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.832633    2.443853   16.986624    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.975229    2.458399   17.113246    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549047    4.919887    9.997856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964532    7.363225    9.986762    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367421    4.901890   10.017784    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.786969    7.348705    9.879599    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217604    8.201692   12.283460    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787823    5.728128   12.326990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.403059    8.158770   12.312336    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986360    5.726870   12.354692    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.358634    6.526575   14.686700    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772432    9.000646   14.611369    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.198961    6.568694   14.630308    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640670    8.992858   14.628263    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378089   -0.024676   16.969351    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636988    7.373416   16.955177    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526892   -0.035061   16.970171    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.783532    7.389701   16.932274    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.388558    0.009082    9.983504    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792094    2.462315   10.001809    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864754    0.020070    9.948789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.279997    2.475783    9.980260    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706671    3.287973   12.307640    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.303414    0.827269   12.287129    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191487    3.296447   12.302797    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772589    0.830654   12.286566    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214726    1.626090   14.654194    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.647006    4.094539   14.637894    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712315    1.623508   14.650570    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127402    4.115934   14.653593    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.535636    4.939111   17.056096    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.099144    2.457366   16.991737    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689445    4.924606   16.973783    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.300945    2.450245   17.002004    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.221565    4.905023   10.015427    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638036    7.366919   10.004495    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.694906    4.900671   10.001209    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109054    7.364680    9.840964    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.533210    8.175806   12.296421    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103894    5.740952   12.312504    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041227    8.190516   12.312830    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636090    5.736857   12.301570    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070359    6.562100   14.618324    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467955    8.985594   14.632129    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545600    6.541084   14.641220    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978091    8.982106   14.640620    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709534    0.001575   16.952585    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951549    7.412721   16.928305    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871140   -0.019320   16.966213    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108754    7.382356   16.931891    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:31:01  -181.212410  -2.93
iter:   2 17:33:22  -181.122845  -3.31  -2.71
iter:   3 17:35:42  -181.054883c -4.10  -2.93
iter:   4 17:38:02  -181.069029c -4.58  -3.21
iter:   5 17:40:24  -181.049052c -4.88  -3.07
iter:   6 17:42:48  -181.046059c -5.00  -3.38
iter:   7 17:45:13  -181.045437c -5.25  -3.55
iter:   8 17:47:37  -181.045013c -5.66  -3.67
iter:   9 17:50:01  -181.044845c -5.96  -3.75
iter:  10 17:52:26  -181.046153c -5.78  -3.85
iter:  11 17:54:51  -181.045229c -5.98  -3.69
iter:  12 17:57:17  -181.044736c -6.30  -3.81
iter:  13 17:59:43  -181.044786c -6.70  -4.10c
iter:  14 18:02:09  -181.044730c -6.96  -4.14c
iter:  15 18:04:36  -181.044729c -6.84  -4.20c
iter:  16 18:07:01  -181.044726c -6.94  -4.32c
iter:  17 18:09:28  -181.044677c -7.06  -4.30c
iter:  18 18:11:54  -181.044629c -7.25  -4.23c
iter:  19 18:14:19  -181.044624c -7.61c -4.52c

Converged after 19 iterations.

Dipole moment: (-36.452783, -2.277099, 0.068420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.888668
Potential:      +61.047775
External:        +0.000000
XC:             +96.087972
Entropy (-ST):   -3.484501
Local:           -4.549452
--------------------------
Free energy:   -182.786874
Extrapolated:  -181.044624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51279    1.41780
  0   470     -0.50173    1.37115
  0   471     -0.49110    1.32444
  0   472     -0.48079    1.27757

  1   469     -0.46873    1.22104
  1   470     -0.45817    1.17025
  1   471     -0.43585    1.06025
  1   472     -0.41216    0.94194


Fermi level: -0.42378

No gap

Forces in eV/Ang:
  0 Pd    0.00652    0.01288   -0.01355
  1 Pd    0.00848    0.00988    0.01122
  2 Au    0.00401   -0.00344    0.01188
  3 Pd   -0.00286    0.01000    0.02885
  4 Pd   -0.01061    0.00448    0.02647
  5 Pd    0.01071    0.00759    0.00789
  6 Au    0.00038    0.00830    0.02804
  7 Pd   -0.01027    0.00084   -0.00918
  8 Au    0.02757   -0.00768   -0.00636
  9 Pd    0.01515    0.00477    0.03660
 10 Au   -0.02027   -0.00563    0.01195
 11 Pd    0.00758    0.00431   -0.00332
 12 Pd   -0.00298    0.00180    0.00323
 13 Pd   -0.01216   -0.00458    0.02504
 14 Au   -0.00360   -0.01183   -0.00574
 15 Pd    0.00975   -0.00642    0.01352
 16 Pd    0.00252   -0.01850   -0.01799
 17 Pd   -0.00136    0.00011    0.03659
 18 Au    0.00222    0.00363    0.01670
 19 Pd    0.00379   -0.01575   -0.00574
 20 Pd    0.00438   -0.00512    0.00801
 21 Pd   -0.00619    0.00991   -0.01468
 22 Pd   -0.00901   -0.00579    0.02683
 23 Pd    0.00573    0.01351   -0.02098
 24 Pd    0.00775   -0.02801   -0.01885
 25 Au   -0.02995    0.00131   -0.00554
 26 Pd   -0.00305    0.00206   -0.03047
 27 Pd   -0.00449   -0.02509   -0.00450
 28 Pd   -0.00032    0.01650   -0.02416
 29 Pd    0.00215    0.00007   -0.01347
 30 Pd    0.00384    0.00644   -0.02171
 31 Pd   -0.00230    0.01500   -0.00674
 32 Pd   -0.01121    0.00505    0.03698
 33 Pd   -0.00557    0.00323    0.00791
 34 Pd    0.01062    0.00293    0.02390
 35 Pd   -0.00506    0.00326    0.00405
 36 Au   -0.00119   -0.00706    0.00231
 37 Pd    0.01226    0.00723    0.00554
 38 Pd    0.00078   -0.00432   -0.00729
 39 Au    0.03010    0.00502    0.00469
 40 Au   -0.00760   -0.00755    0.01030
 41 Pd   -0.02289    0.00904   -0.00725
 42 Pd   -0.01241    0.01192    0.00611
 43 Au   -0.00202    0.00988   -0.00120
 44 Pd   -0.00045   -0.00885    0.00953
 45 Pd    0.01012    0.00140    0.00362
 46 Pd    0.00253   -0.00254   -0.02753
 47 Pd    0.00133    0.00287    0.01617
 48 Pd    0.00583   -0.00832   -0.03371
 49 Pd   -0.00999    0.00352   -0.00072
 50 Au    0.00607    0.00203    0.02403
 51 Au    0.00218   -0.00486   -0.00243
 52 Pd    0.00387   -0.00559    0.01429
 53 Pd   -0.00860   -0.01018   -0.02522
 54 Pd    0.00459   -0.00032   -0.01922
 55 Pd    0.01058    0.01379   -0.01195
 56 Pd   -0.00659   -0.01660   -0.01511
 57 Pd   -0.00791    0.00364    0.00877
 58 Pd    0.00007   -0.00551   -0.00244
 59 Pd   -0.00314   -0.01207   -0.03913
 60 Pd   -0.00123   -0.00124   -0.00848
 61 Pd    0.00518    0.00014   -0.02653
 62 Pd   -0.01257    0.00778   -0.01362

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.196    47.196   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    230.463   230.463   1.1% |
Hamiltonian:                                30.591     0.106   0.0% |
 Atomic:                                     6.074     4.686   0.0% |
  XC Correction:                             1.388     1.388   0.0% |
 Calculate atomic Hamiltonians:             18.440    18.440   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 5.893     5.893   0.0% |
LCAO initialization:                       291.616     0.396   0.0% |
 LCAO eigensolver:                          13.191     0.004   0.0% |
  Calculate projections:                     0.145     0.145   0.0% |
  DenseAtomicCorrection:                     0.117     0.117   0.0% |
  Distribute overlap matrix:                 3.522     3.522   0.0% |
  Orbital Layouts:                           1.252     1.252   0.0% |
  Potential matrix:                          8.052     8.052   0.0% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             274.727   274.727   1.3% ||
 Set positions (LCAO WFS):                   3.302     1.605   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.280     1.280   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                1.012     1.012   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               20289.972  1021.392   4.9% |-|
 Davidson:                               17193.947  3379.452  16.1% |-----|
  Apply H:                                1477.096  1453.770   6.9% |--|
   HMM T:                                   23.326    23.326   0.1% |
  Subspace diag:                          2771.654     0.042   0.0% |
   calc_h_matrix:                         1949.542   501.772   2.4% ||
    Apply H:                              1447.770  1423.824   6.8% |--|
     HMM T:                                 23.946    23.946   0.1% |
   diagonalize:                             68.171    68.171   0.3% |
   rotate_psi:                             753.898   753.898   3.6% ||
  calc. matrices:                         6142.227  3193.122  15.2% |-----|
   Apply H:                               2949.105  2901.338  13.8% |-----|
    HMM T:                                  47.768    47.768   0.2% |
  diagonalize:                            1981.135  1981.135   9.4% |---|
  rotate_psi:                             1442.383  1442.383   6.9% |--|
 Density:                                 1339.262     0.009   0.0% |
  Atomic density matrices:                   3.196     3.196   0.0% |
  Mix:                                     484.311   484.311   2.3% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          851.570   851.562   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              675.796     2.676   0.0% |
  Atomic:                                  141.536   108.488   0.5% |
   XC Correction:                           33.048    33.048   0.2% |
  Calculate atomic Hamiltonians:           400.834   400.834   1.9% ||
  Communicate:                               0.111     0.111   0.0% |
  Poisson:                                   1.585     1.585   0.0% |
  XC 3D grid:                              129.054   129.054   0.6% |
 Orthonormalize:                            59.575     0.003   0.0% |
  calc_s_matrix:                            10.193    10.193   0.0% |
  inverse-cholesky:                          0.897     0.897   0.0% |
  projections:                              32.705    32.705   0.2% |
  rotate_psi_s:                             15.777    15.777   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.134    89.134   0.4% |
-------------------------------------------------------------------
Total:                                             20980.040 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:14:58 2023
