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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 13:03:56 2023
Arch:   x86_64
Pid:    72071
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: -14094373.452967

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: 252.40 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PAu    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Pd     Au           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    APd    PPd    Pd               
           Pd    PAu    PPd    AAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     Pd     Pd     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 Pd     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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:12:25  -239.172032
iter:   2 13:15:30  -222.768937  -1.31  -1.20
iter:   3 13:18:33  -236.418221  -1.28  -1.27
iter:   4 13:21:35  -210.115980  -1.08  -1.25
iter:   5 13:24:30  -199.889406  -0.88  -1.41
iter:   6 13:27:33  -191.946883  -1.86  -1.71
iter:   7 13:30:26  -187.734538  -2.08  -1.79
iter:   8 13:33:27  -186.375120  -2.35  -1.85
iter:   9 13:36:24  -185.406079  -2.16  -1.94
iter:  10 13:39:03  -185.399523  -2.64  -2.08
iter:  11 13:41:48  -186.385410  -2.90  -2.16
iter:  12 13:44:29  -185.279995  -2.99  -2.13
iter:  13 13:47:08  -184.943484  -3.26  -2.25
iter:  14 13:49:48  -184.890694c -3.30  -2.42
iter:  15 13:52:29  -184.757098c -3.57  -2.50
iter:  16 13:55:08  -184.730092c -4.00  -2.62
iter:  17 13:57:48  -184.782767c -3.98  -2.71
iter:  18 14:00:29  -184.708845c -3.97  -2.67
iter:  19 14:03:12  -184.670481c -3.94  -2.81
iter:  20 14:05:56  -184.664441c -4.47  -3.04
iter:  21 14:08:41  -184.661030c -5.01  -3.14
iter:  22 14:11:26  -184.659641c -5.31  -3.19
iter:  23 14:14:10  -184.672699c -4.89  -3.25
iter:  24 14:16:52  -184.659679c -5.07  -3.16
iter:  25 14:19:35  -184.658593c -5.65  -3.36
iter:  26 14:22:18  -184.658787c -5.73  -3.48
iter:  27 14:25:01  -184.658513c -5.81  -3.57
iter:  28 14:27:43  -184.658249c -5.77  -3.65
iter:  29 14:30:28  -184.658892c -6.06  -3.80
iter:  30 14:33:11  -184.658388c -6.34  -3.79
iter:  31 14:35:59  -184.658287c -6.60  -3.83
iter:  32 14:38:45  -184.658251c -6.40  -3.98
iter:  33 14:41:31  -184.658177c -6.47  -4.11c
iter:  34 14:44:14  -184.658046c -6.85  -4.18c
iter:  35 14:46:54  -184.658115c -7.36  -4.29c
iter:  36 14:49:32  -184.657986c -7.40c -4.31c

Converged after 36 iterations.

Dipole moment: (-26.808669, -0.883328, -0.004170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -309.241496
Potential:      +41.179444
External:        +0.000000
XC:             +89.359880
Entropy (-ST):   -3.452501
Local:           -4.229563
--------------------------
Free energy:   -186.384236
Extrapolated:  -184.657986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44639    1.48016
  0   476     -0.43114    1.41939
  0   477     -0.41547    1.35275
  0   478     -0.39414    1.25611

  1   475     -0.36879    1.13438
  1   476     -0.36207    1.10126
  1   477     -0.34207    1.00156
  1   478     -0.33547    0.96862


Fermi level: -0.34175

No gap

Forces in eV/Ang:
  0 Pd    0.11986    0.18222   -0.20421
  1 Pd   -0.00349    0.10087   -0.00032
  2 Pd    0.09270   -0.02336   -0.03842
  3 Pd   -0.21332   -0.09175    0.03606
  4 Pd   -0.28611    0.05791    0.21580
  5 Pd   -0.14147    0.21852   -0.10265
  6 Pd    0.05070    0.12735    0.06565
  7 Au    0.09766    0.21067   -0.02701
  8 Pd   -0.01766    0.21133    0.08826
  9 Pd   -0.33653   -0.05370   -0.20812
 10 Pd   -0.17477   -0.03979   -0.04399
 11 Au    0.13790    0.09647   -0.43124
 12 Pd    0.21886    0.05304    0.10898
 13 Au    0.09424   -0.32228    0.63316
 14 Au   -0.22165    0.23760    0.63431
 15 Pd   -0.22217   -0.09163   -0.01783
 16 Pd   -0.22302   -0.12512    0.06998
 17 Au   -0.13195   -0.06060   -0.64180
 18 Au    0.01223   -0.01674   -0.45795
 19 Pd    0.26065    0.06656   -0.10470
 20 Pd   -0.07108   -0.04318   -0.08858
 21 Pd    0.06197    0.01198    0.06371
 22 Au    0.06709   -0.10138    0.25065
 23 Pd   -0.22795   -0.18905    0.34018
 24 Pd   -0.11191    0.19180   -0.07067
 25 Pd   -0.11792   -0.01532    0.24331
 26 Pd   -0.14414   -0.03249   -0.03184
 27 Au   -0.11092    0.25155    0.03663
 28 Pd    0.09265    0.05843    0.06295
 29 Au   -0.00465   -0.16097    0.57198
 30 Pd   -0.14591    0.17875    0.04251
 31 Pd   -0.10142    0.11638   -0.01516
 32 Pd   -0.30002   -0.07015   -0.21724
 33 Au    0.00810    0.14846   -0.64547
 34 Au    0.13494   -0.05428   -0.68174
 35 Pd    0.21568    0.10011    0.01946
 36 Pd    0.01201    0.00104    0.07838
 37 Pd    0.06623    0.21794    0.23379
 38 Pd    0.19575    0.06105    0.08092
 39 Au   -0.02790    0.09855    0.41026
 40 Pd    0.27866   -0.19806   -0.05452
 41 Pd    0.22192   -0.09155    0.07338
 42 Pd   -0.07216    0.07420    0.11575
 43 Pd    0.02168    0.01658   -0.02844
 44 Pd   -0.13626    0.00039   -0.11080
 45 Pd   -0.00057    0.00029   -0.14033
 46 Pd    0.04581   -0.13916   -0.09913
 47 Pd    0.15385   -0.00041   -0.06862
 48 Pd    0.12938    0.07693   -0.05841
 49 Pd   -0.09196    0.06027   -0.14019
 50 Pd    0.09040   -0.07608   -0.00705
 51 Pd   -0.08907   -0.17410   -0.08874
 52 Pd   -0.00658   -0.23777    0.38648
 53 Pd    0.25246   -0.18652    0.08102
 54 Au    0.07109   -0.08169   -0.18935
 55 Au   -0.11424   -0.21075   -0.03303
 56 Pd    0.29686   -0.28975    0.10083
 57 Pd    0.28881   -0.05195    0.25087
 58 Pd   -0.03446   -0.00737   -0.01943
 59 Pd   -0.08102    0.02237    0.11602
 60 Pd    0.00473   -0.00681   -0.14127
 61 Pd   -0.06571    0.10673   -0.10829
 62 Pd    0.04964   -0.09950   -0.09318
 63 Pd    0.17009   -0.01423   -0.09007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714258    0.018222    9.979579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120688    2.467459    9.999968    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549070   -0.002336    9.996158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937232    2.448197   10.003606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348718    3.282287   12.338412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944418    0.840976   12.306567    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544871    3.289231   12.323397    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130802    0.840191   12.314131    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538035    1.659381   14.642492    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.924912    4.090250   14.612853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359852    1.634269   14.629266    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809884    4.105267   14.590541    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236744    4.920048   16.961395    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805518    2.425144   17.013814    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.355164    4.938504   17.013929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936348    2.448209   16.948715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.517498    4.902232   10.006998    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945370    7.366056    9.935820    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378553    4.913070    9.954205    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822159    7.378773    9.989530    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207750    8.186922   12.307975    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802291    5.735066   12.323204    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.384038    8.181102   12.341897    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935770    5.714963   12.350851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366138    6.572172   14.626598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784302    9.008832   14.657996    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200445    6.549743   14.630481    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622530    9.035519   14.637328    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386594    0.005843   16.956792    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633157    7.356020   17.007696    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525210    0.017875   16.954749    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785952    7.383754   16.948982    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347327   -0.007015    9.978276    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796904    2.472218    9.935453    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878237   -0.005428    9.931826    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.305075    2.467383   10.001946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703473    3.276600   12.324670    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290130    0.840918   12.340211    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234433    3.282601   12.324925    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793304    0.828979   12.357859    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.242724    1.618442   14.628213    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655814    4.086465   14.641003    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695055    1.645668   14.645240    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123204    4.097279   14.630821    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526174    4.914783   16.939418    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120979    2.457401   16.936465    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706853    4.900828   16.940585    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298892    2.457331   16.943636    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227796    4.922437    9.994159    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624427    7.378143    9.985981    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711312    4.907136    9.999295    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112130    7.354706    9.991126    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539142    8.167463   12.355480    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146282    5.715216   12.324935    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.059496    8.183071   12.297897    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.622199    5.712793   12.313529    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.082073    6.524017   14.643748    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500032    9.005169   14.658752    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536354    6.552255   14.631722    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950463    9.012601   14.645267    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702745   -0.000681   16.936371    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951994    7.382790   16.939669    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869707   -0.009950   16.941179    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138045    7.370693   16.941491    ( 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 14:54:02  -199.885640  -1.43
iter:   2 14:56:45  -230.406294  -1.19  -1.74
iter:   3 14:59:30  -189.128668  -1.75  -1.52
iter:   4 15:02:15  -185.944175  -2.49  -2.09
iter:   5 15:04:59  -185.509291  -2.88  -2.34
iter:   6 15:07:43  -185.232047  -3.35  -2.38
iter:   7 15:10:28  -185.075850c -3.40  -2.52
iter:   8 15:13:12  -185.036537c -3.80  -2.68
iter:   9 15:15:58  -185.024755c -3.76  -2.79
iter:  10 15:18:42  -185.001911c -4.15  -2.88
iter:  11 15:21:28  -185.001055c -4.66  -3.04
iter:  12 15:24:15  -184.994486c -5.00  -3.07
iter:  13 15:27:01  -184.995489c -5.13  -3.13
iter:  14 15:29:48  -184.990802c -4.73  -3.17
iter:  15 15:32:31  -184.990372c -5.22  -3.30
iter:  16 15:35:12  -184.990369c -5.23  -3.38
iter:  17 15:37:56  -184.988991c -5.71  -3.38
iter:  18 15:40:43  -184.989279c -5.65  -3.51
iter:  19 15:43:28  -184.988408c -5.53  -3.48
iter:  20 15:46:12  -184.987709c -5.69  -3.66
iter:  21 15:48:55  -184.987704c -5.94  -3.76
iter:  22 15:51:40  -184.987502c -6.28  -3.87
iter:  23 15:54:25  -184.987953c -6.19  -3.91
iter:  24 15:57:11  -184.987571c -6.43  -3.93
iter:  25 15:59:55  -184.987672c -6.84  -4.09c
iter:  26 16:02:42  -184.987682c -6.98  -4.12c
iter:  27 16:05:27  -184.987867c -6.98  -4.18c
iter:  28 16:08:12  -184.987775c -7.02  -4.23c
iter:  29 16:10:57  -184.988006c -7.11  -4.25c
iter:  30 16:13:44  -184.987943c -7.34  -4.35c
iter:  31 16:16:29  -184.987991c -7.62c -4.41c

Converged after 31 iterations.

Dipole moment: (-31.984149, -0.146784, -0.000525) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -324.525357
Potential:      +53.869057
External:        +0.000000
XC:             +91.653556
Entropy (-ST):   -3.461337
Local:           -4.254578
--------------------------
Free energy:   -186.718660
Extrapolated:  -184.987991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45038    1.46588
  0   476     -0.43933    1.42152
  0   477     -0.42562    1.36356
  0   478     -0.40122    1.25335

  1   475     -0.37574    1.13082
  1   476     -0.36902    1.09768
  1   477     -0.34721    0.98894
  1   478     -0.34162    0.96101


Fermi level: -0.34942

No gap

Forces in eV/Ang:
  0 Pd    0.06874    0.02345    0.00359
  1 Pd    0.01096    0.04656   -0.00539
  2 Pd   -0.00440   -0.00218   -0.04925
  3 Pd   -0.06923   -0.00144    0.01472
  4 Pd   -0.03063    0.03695   -0.14902
  5 Pd   -0.02071    0.01959   -0.05076
  6 Pd   -0.06761    0.00348   -0.01389
  7 Au   -0.01156    0.00553    0.04120
  8 Pd   -0.10441    0.07030   -0.00610
  9 Pd    0.01005    0.03745    0.16601
 10 Pd    0.03179    0.10562    0.17754
 11 Au   -0.08497   -0.10359    0.29539
 12 Pd   -0.03669   -0.07357   -0.01582
 13 Au    0.01339    0.07186    0.17242
 14 Au    0.00803   -0.05356    0.15615
 15 Pd   -0.02577    0.02994   -0.01885
 16 Pd   -0.04378   -0.05259    0.04014
 17 Au    0.02231   -0.04337   -0.18397
 18 Au   -0.05215    0.04809   -0.14894
 19 Pd    0.02168    0.04247   -0.02962
 20 Pd    0.03340    0.03098    0.02514
 21 Pd   -0.11023    0.00079   -0.18601
 22 Au   -0.09111    0.03038   -0.18696
 23 Pd    0.04758    0.01952   -0.09378
 24 Pd   -0.08830   -0.08243    0.12736
 25 Pd   -0.01323    0.09415    0.05368
 26 Pd    0.09368    0.08327    0.09707
 27 Au    0.02135   -0.12453    0.04884
 28 Pd   -0.01843   -0.04879    0.03197
 29 Au    0.02918    0.02745    0.20338
 30 Pd   -0.04444    0.04353    0.05257
 31 Pd   -0.03230    0.03069    0.01127
 32 Pd   -0.01528    0.03211   -0.05480
 33 Au    0.01424   -0.05797   -0.18565
 34 Au   -0.04776    0.02782   -0.15639
 35 Pd    0.06803    0.03351    0.04126
 36 Pd    0.08447    0.02725    0.05600
 37 Pd    0.01609   -0.05898   -0.07244
 38 Pd   -0.01797   -0.09486   -0.13776
 39 Au    0.04535    0.03915   -0.20282
 40 Pd    0.02258    0.05082    0.15960
 41 Pd    0.07006   -0.02108    0.06566
 42 Pd    0.07285    0.00173    0.02645
 43 Pd    0.00131   -0.04429   -0.02540
 44 Pd   -0.06965   -0.00158   -0.08216
 45 Pd   -0.02646    0.01156   -0.05404
 46 Pd    0.05047   -0.07628    0.00117
 47 Pd    0.04259   -0.02046    0.00756
 48 Pd    0.05938    0.03138   -0.06389
 49 Pd   -0.01986   -0.01860   -0.09004
 50 Pd    0.02703   -0.00315    0.01922
 51 Pd   -0.02932   -0.06229   -0.02582
 52 Pd    0.08299    0.00214   -0.05344
 53 Pd   -0.02603   -0.07820    0.02305
 54 Au   -0.01994   -0.04051    0.04433
 55 Au    0.10187    0.04549    0.02767
 56 Pd   -0.00829    0.02542    0.02043
 57 Pd   -0.04578   -0.06247    0.10678
 58 Pd    0.01800   -0.03549    0.08713
 59 Pd    0.02996    0.01047    0.02351
 60 Pd   -0.02907    0.02068   -0.02544
 61 Pd   -0.04247    0.06020   -0.04473
 62 Pd    0.07604   -0.02995    0.04358
 63 Pd    0.04540   -0.02944   -0.00107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723504    0.023693    9.976612    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121791    2.474045    9.999392    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550123   -0.002950    9.990311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926402    2.446541   10.005757    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.340784    3.287151   12.326161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939905    0.846633   12.299508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538540    3.291687   12.323001    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131178    0.844229   12.318053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526684    1.670293   14.643292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.920461    4.093337   14.627029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360356    1.644806   14.647353    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803142    4.095874   14.614767    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236445    4.913124   16.961506    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808481    2.427475   17.042457    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.352383    4.936725   17.040867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929977    2.449880   16.946425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.509205    4.894611   10.012398    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945571    7.360468    9.905811    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373229    4.917890    9.930921    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.828728    7.384363    9.984676    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210124    8.189497   12.309187    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791628    5.735345   12.304542    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.375486    8.182659   12.326199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937075    5.713933   12.346491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354949    6.566584   14.638932    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.780968    9.018555   14.667670    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208007    6.558032   14.640243    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622974    9.026450   14.643103    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386160    0.001633   16.961211    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636173    7.356290   17.038616    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518110    0.025416   16.961015    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780868    7.388912   16.949927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340791   -0.004762    9.968910    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798545    2.468509    9.905206    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875388   -0.003370    9.904084    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.315817    2.472574   10.006636    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712618    3.279503   12.331888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292920    0.838241   12.336368    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235737    3.273553   12.311657    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797650    0.834742   12.343096    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.249683    1.620580   14.644228    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.666874    4.082732   14.649163    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701591    1.647066   14.649939    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123698    4.092858   14.627664    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516562    4.914622   16.928898    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118167    2.458631   16.928440    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712950    4.890466   16.939085    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305926    2.455157   16.943312    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236208    4.927023    9.986433    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.620816    7.377160    9.974145    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715657    4.905556   10.001216    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107564    7.345254    9.986937    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547827    8.163793   12.356152    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.147662    5.703874   12.328704    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.058549    8.177441   12.299490    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631119    5.714158   12.315920    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.086060    6.521962   14.647565    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499916    8.997700   14.674176    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537696    6.548375   14.640634    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952309    9.014076   14.649660    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699742    0.001398   16.931360    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946418    7.390916   16.933155    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878576   -0.014754   16.944269    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145642    7.367341   16.939902    ( 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 16:20:28  -188.281776  -2.11
iter:   2 16:23:14  -194.741497  -1.92  -2.09
iter:   3 16:25:59  -186.852353  -2.32  -1.88
iter:   4 16:28:45  -185.258266  -3.18  -2.24
iter:   5 16:31:32  -185.106800  -3.70  -2.70
iter:   6 16:34:20  -185.077541c -4.08  -2.88
iter:   7 16:37:07  -185.067611c -4.56  -2.99
iter:   8 16:39:54  -185.060396c -4.44  -3.10
iter:   9 16:42:39  -185.065904c -4.72  -3.22
iter:  10 16:45:23  -185.055601c -5.09  -3.17
iter:  11 16:48:08  -185.055270c -5.53  -3.41
iter:  12 16:50:54  -185.054900c -5.81  -3.46
iter:  13 16:53:39  -185.053868c -5.33  -3.52
iter:  14 16:56:22  -185.053952c -5.75  -3.68
iter:  15 16:59:04  -185.054530c -6.11  -3.73
iter:  16 17:01:46  -185.053642c -6.22  -3.72
iter:  17 17:04:27  -185.053361c -6.24  -3.79
iter:  18 17:07:07  -185.053516c -6.15  -3.96
iter:  19 17:09:46  -185.053108c -6.31  -3.98
iter:  20 17:12:30  -185.053133c -6.72  -4.20c
iter:  21 17:15:11  -185.053408c -6.70  -4.30c
iter:  22 17:17:58  -185.053126c -7.18  -4.19c
iter:  23 17:20:41  -185.053179c -7.26  -4.39c
iter:  24 17:23:24  -185.053237c -7.30  -4.53c
iter:  25 17:26:08  -185.053234c -7.82c -4.61c

Converged after 25 iterations.

Dipole moment: (-32.470316, -0.540373, 0.002637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -330.345050
Potential:      +58.665876
External:        +0.000000
XC:             +92.663780
Entropy (-ST):   -3.462698
Local:           -4.306491
--------------------------
Free energy:   -186.784583
Extrapolated:  -185.053234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45647    1.46961
  0   476     -0.44563    1.42632
  0   477     -0.43170    1.36770
  0   478     -0.40614    1.25238

  1   475     -0.38152    1.13405
  1   476     -0.37312    1.09256
  1   477     -0.35127    0.98359
  1   478     -0.34543    0.95442


Fermi level: -0.35455

No gap

Forces in eV/Ang:
  0 Pd    0.01784    0.00094   -0.00950
  1 Pd   -0.00332   -0.00571   -0.02520
  2 Pd   -0.02419    0.00431   -0.04237
  3 Pd   -0.00535    0.02442   -0.03227
  4 Pd    0.04725    0.02018   -0.07327
  5 Pd    0.05318   -0.02863    0.05492
  6 Pd    0.00591   -0.00948    0.01994
  7 Au   -0.02060   -0.06047    0.00261
  8 Pd    0.02378   -0.03236   -0.03185
  9 Pd    0.07084    0.02840    0.07386
 10 Pd    0.03903    0.00274    0.04238
 11 Au   -0.01472    0.00546    0.06873
 12 Pd   -0.02334   -0.02452    0.00655
 13 Au    0.00158    0.01982    0.14032
 14 Au   -0.00302   -0.02337    0.11921
 15 Pd    0.00510    0.02278    0.03125
 16 Pd    0.01232   -0.00208   -0.00635
 17 Au   -0.00773    0.01676   -0.11182
 18 Au   -0.01150   -0.01152   -0.11832
 19 Pd   -0.01696    0.02757   -0.04684
 20 Pd   -0.00794    0.01401    0.03590
 21 Pd   -0.01824   -0.04729   -0.01480
 22 Au   -0.00928    0.00186   -0.07726
 23 Pd    0.04188    0.03492   -0.09541
 24 Pd    0.02537   -0.06440    0.01821
 25 Pd   -0.00449    0.00897   -0.05602
 26 Pd    0.01207   -0.01466    0.04407
 27 Au    0.02345   -0.00410    0.04867
 28 Pd   -0.01765   -0.02319    0.04487
 29 Au    0.02015    0.00479    0.11685
 30 Pd    0.00158    0.00789    0.03725
 31 Pd   -0.00523   -0.00531    0.02179
 32 Pd    0.02413    0.00338   -0.01981
 33 Au   -0.00879    0.00202   -0.11942
 34 Au   -0.01074   -0.01855   -0.07495
 35 Pd    0.02833    0.00131    0.01100
 36 Pd    0.00144   -0.00848    0.03469
 37 Pd   -0.01599   -0.04661   -0.05821
 38 Pd   -0.06153    0.00853   -0.02269
 39 Au   -0.00459   -0.02382   -0.06973
 40 Pd   -0.05123    0.03172    0.04705
 41 Pd   -0.04630    0.01077   -0.01690
 42 Pd    0.00809   -0.02125   -0.03796
 43 Pd   -0.00152    0.00551   -0.01936
 44 Pd   -0.01724   -0.00177    0.00577
 45 Pd   -0.01096    0.00401    0.03221
 46 Pd    0.00848   -0.00368    0.04009
 47 Pd    0.00134   -0.01943    0.06378
 48 Pd    0.01686    0.00216   -0.04753
 49 Pd    0.01674   -0.01101   -0.04608
 50 Pd   -0.00626    0.01278   -0.00530
 51 Pd   -0.00163   -0.00449    0.00881
 52 Pd   -0.00679    0.02642   -0.10253
 53 Pd   -0.01208    0.03808    0.02833
 54 Au    0.04453    0.04858    0.01653
 55 Au   -0.02979    0.00801    0.03425
 56 Pd   -0.03768    0.03427    0.04944
 57 Pd   -0.04991    0.03106   -0.04537
 58 Pd    0.00363   -0.01687   -0.01978
 59 Pd    0.03079    0.00773   -0.06990
 60 Pd   -0.01860    0.02189    0.04547
 61 Pd   -0.00124   -0.00398    0.03659
 62 Pd    0.01758    0.02374    0.08807
 63 Pd   -0.01995   -0.02984    0.06239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729783    0.026786    9.973073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121693    2.476116    9.995783    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547771   -0.002717    9.982359    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.920708    2.448727   10.002336    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.342749    3.291885   12.313414    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944716    0.846006   12.303930    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537508    3.292014   12.325969    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129113    0.838694   12.319569    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525957    1.670894   14.639789    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926491    4.097899   14.640554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364743    1.648498   14.658942    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799712    4.094026   14.629631    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234522    4.907784   16.963097    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.810274    2.428976   17.075025    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349676    4.934412   17.070007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927153    2.452969   16.949774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.506704    4.890986   10.013793    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943785    7.360477    9.876588    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.369945    4.917858    9.904218    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830248    7.390396    9.976050    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209417    8.192001   12.313918    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785930    5.729108   12.296614    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.371746    8.182816   12.311958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941794    5.717156   12.334175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353915    6.557145   14.645138    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778511    9.022966   14.664844    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211318    6.558652   14.649319    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625622    9.024365   14.651872    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384190   -0.002575   16.969168    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.639894    7.356045   17.068402    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.515030    0.030130   16.968441    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777819    7.390650   16.953106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340012   -0.003971    9.961730    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.797960    2.468437    9.874851    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873795   -0.005520    9.880377    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.324607    2.475120   10.009832    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715980    3.279344   12.339507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292102    0.832355   12.328615    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229042    3.272021   12.304591    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798328    0.834068   12.331168    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.246803    1.624387   14.655685    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.665702    4.082367   14.650083    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704456    1.645116   14.647096    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123791    4.092211   14.623800    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510142    4.914330   16.925444    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115728    2.459591   16.929229    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716442    4.885611   16.943400    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309428    2.451789   16.951422    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242128    4.929337    9.977025    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621299    7.375705    9.963042    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716833    4.906287   10.001104    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105254    7.340383    9.986171    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549805    8.164674   12.344858    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.148038    5.704054   12.334312    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.064695    8.181616   12.301109    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629402    5.714415   12.321165    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.084122    6.524134   14.656170    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494884    8.999062   14.674783    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538431    6.544732   14.640851    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956608    9.015759   14.642388    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696236    0.005025   16.934959    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943961    7.393779   16.935245    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884261   -0.013773   16.956673    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.146551    7.362078   16.947263    ( 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 17:30:05  -186.005978  -2.50
iter:   2 17:32:47  -185.517309  -2.58  -2.31
iter:   3 17:35:31  -185.593245  -3.35  -2.60
iter:   4 17:38:14  -185.111751  -3.85  -2.44
iter:   5 17:41:00  -185.097592  -4.53  -2.99
iter:   6 17:43:44  -185.089746c -4.36  -3.14
iter:   7 17:46:30  -185.088271c -5.04  -3.32
iter:   8 17:49:15  -185.086247c -5.11  -3.40
iter:   9 17:52:02  -185.086359c -5.72  -3.51
iter:  10 17:54:46  -185.085799c -5.59  -3.55
iter:  11 17:57:32  -185.090234c -5.48  -3.67
iter:  12 18:00:15  -185.085638c -5.71  -3.45
iter:  13 18:03:01  -185.085380c -6.24  -3.80
iter:  14 18:05:47  -185.085084c -6.57  -3.92
iter:  15 18:08:31  -185.085177c -6.41  -3.99
iter:  16 18:11:15  -185.084783c -6.40  -4.11c
iter:  17 18:14:01  -185.084958c -6.63  -4.21c
iter:  18 18:16:44  -185.084741c -6.96  -4.16c
iter:  19 18:19:29  -185.084774c -7.41c -4.29c

Converged after 19 iterations.

Dipole moment: (-31.394775, -1.052762, 0.003321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -338.800279
Potential:      +65.774365
External:        +0.000000
XC:             +93.994729
Entropy (-ST):   -3.456980
Local:           -4.325098
--------------------------
Free energy:   -186.813264
Extrapolated:  -185.084774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46186    1.47167
  0   476     -0.45092    1.42805
  0   477     -0.43813    1.37443
  0   478     -0.41062    1.25059

  1   475     -0.38533    1.12885
  1   476     -0.37753    1.09032
  1   477     -0.35505    0.97820
  1   478     -0.34904    0.94818


Fermi level: -0.35942

No gap

Forces in eV/Ang:
  0 Pd   -0.02280   -0.00096   -0.03838
  1 Pd   -0.00106   -0.02390   -0.00752
  2 Pd    0.00895    0.00906   -0.00063
  3 Pd    0.01925   -0.00171   -0.01222
  4 Pd    0.05458   -0.00597   -0.02315
  5 Pd    0.03411   -0.01657    0.03374
  6 Pd    0.05596   -0.02042    0.02292
  7 Au    0.02556   -0.01477   -0.04802
  8 Pd    0.07482   -0.03661   -0.00526
  9 Pd    0.06787    0.00331   -0.02344
 10 Pd    0.04824   -0.01336   -0.00647
 11 Au   -0.00041    0.00975   -0.01451
 12 Pd    0.00335    0.01960    0.02557
 13 Au   -0.01539   -0.02041    0.06632
 14 Au   -0.00170    0.01304    0.07137
 15 Pd    0.01383   -0.00632    0.03441
 16 Pd    0.02036    0.02664   -0.01450
 17 Au   -0.00567    0.01816   -0.04809
 18 Au    0.02336   -0.00234   -0.04966
 19 Pd   -0.01046   -0.01324   -0.02173
 20 Pd    0.01849   -0.03214    0.00349
 21 Pd    0.01881   -0.01897    0.00786
 22 Au    0.01537   -0.07130   -0.01300
 23 Pd    0.02415    0.02029   -0.06826
 24 Pd    0.04827   -0.00044   -0.03091
 25 Pd    0.00778   -0.06634   -0.03197
 26 Pd   -0.01783   -0.00735    0.03032
 27 Au   -0.00772    0.00154    0.05240
 28 Pd    0.00713    0.00896    0.03564
 29 Au   -0.02141   -0.01120    0.03450
 30 Pd    0.00893   -0.01924    0.01027
 31 Pd    0.01331   -0.01060    0.00205
 32 Pd    0.00925   -0.00481   -0.00308
 33 Au    0.01002    0.00879   -0.03699
 34 Au    0.00634    0.00249   -0.02296
 35 Pd   -0.02101   -0.01491    0.00624
 36 Pd   -0.04582   -0.01729   -0.00831
 37 Pd   -0.06669    0.00669   -0.03476
 38 Pd   -0.05822    0.01247    0.00413
 39 Au    0.01707    0.02915   -0.02018
 40 Pd   -0.06333   -0.00371   -0.01277
 41 Pd   -0.06489   -0.00383   -0.01534
 42 Pd   -0.04942   -0.00706   -0.02277
 43 Pd    0.00131    0.01463    0.01099
 44 Pd    0.01331    0.00053    0.04293
 45 Pd    0.00726   -0.00534    0.03744
 46 Pd   -0.03235    0.01636    0.03603
 47 Pd   -0.01566    0.00285    0.04259
 48 Pd   -0.01250   -0.00426   -0.00699
 49 Pd    0.02218    0.00593    0.02899
 50 Pd   -0.01902    0.01689    0.00732
 51 Pd    0.00458    0.01377    0.00709
 52 Pd   -0.00655    0.01667   -0.08315
 53 Pd   -0.01576    0.06635    0.00993
 54 Au   -0.02907    0.00189   -0.00755
 55 Au   -0.04407    0.03277   -0.00790
 56 Pd   -0.04452    0.03753    0.04955
 57 Pd    0.03405    0.04206   -0.02594
 58 Pd    0.00989    0.04802   -0.05518
 59 Pd   -0.02522   -0.02061   -0.04365
 60 Pd    0.00344   -0.00724    0.03213
 61 Pd    0.01063   -0.01659    0.01781
 62 Pd   -0.02853    0.00521    0.02318
 63 Pd   -0.01693    0.00972    0.03873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730465    0.028576    9.966310    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121740    2.474756    9.993460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548330   -0.001507    9.978536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.919515    2.448977    9.999941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349523    3.293538   12.303428    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950179    0.844452   12.308671    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543464    3.289708   12.329915    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131884    0.835458   12.314349    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533649    1.668071   14.637993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937149    4.100516   14.644840    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373015    1.650028   14.665510    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797053    4.092782   14.637789    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234066    4.907264   16.967007    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.809267    2.427482   17.099798    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.348225    4.934832   17.093999    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927061    2.453550   16.955114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.507225    4.892025   10.013284    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.942598    7.361899    9.855129    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.370969    4.918502    9.884524    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830370    7.391623    9.969401    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212239    8.189012   12.316277    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784434    5.724522   12.291308    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.370840    8.173592   12.302140    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947114    5.720958   12.319645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358025    6.552678   14.645498    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778216    9.017348   14.661247    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211629    6.559534   14.658392    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625644    9.021836   14.662985    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384332   -0.003635   16.977441    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638812    7.354659   17.088450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.513968    0.030384   16.973480    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777718    7.390688   16.954634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340015   -0.003848    9.957309    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.799447    2.468723    9.854484    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873432   -0.005426    9.864637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.326560    2.474862   10.012642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712664    3.277517   12.342238    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283260    0.830579   12.320346    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218994    3.271354   12.300114    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.801761    0.838853   12.321162    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238354    1.625758   14.660951    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.658472    4.081078   14.649848    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700053    1.643719   14.643883    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124076    4.093092   14.623425    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508068    4.914274   16.928164    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115355    2.459426   16.933123    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714358    4.884319   16.949516    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309695    2.450637   16.959880    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243917    4.930352    9.971505    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623847    7.375777    9.961120    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715407    4.908585   10.002451    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104299    7.338950    9.986139    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551296    8.166739   12.329593    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146041    5.711064   12.338173    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062508    8.182211   12.301122    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624735    5.719434   12.322325    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077929    6.529831   14.666389    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497543    9.003794   14.674268    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540317    6.549295   14.635214    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955043    9.013782   14.634821    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694949    0.005654   16.939655    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943555    7.393973   16.937168    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883966   -0.013596   16.964609    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145888    7.361017   16.954720    ( 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 18:23:27  -185.809586  -2.63
iter:   2 18:26:11  -186.295480  -2.68  -2.38
iter:   3 18:28:53  -185.959216  -2.98  -2.35
iter:   4 18:31:37  -185.124047  -3.72  -2.34
iter:   5 18:34:21  -185.112811  -4.61  -3.06
iter:   6 18:37:06  -185.107366c -4.61  -3.18
iter:   7 18:39:49  -185.103388c -4.89  -3.27
iter:   8 18:42:35  -185.102311c -5.15  -3.46
iter:   9 18:45:21  -185.101916c -5.78  -3.55
iter:  10 18:48:08  -185.102225c -5.66  -3.62
iter:  11 18:50:50  -185.102960c -5.67  -3.62
iter:  12 18:53:36  -185.101366c -6.08  -3.68
iter:  13 18:56:19  -185.101278c -6.44  -3.92
iter:  14 18:59:03  -185.101169c -6.74  -3.95
iter:  15 19:01:47  -185.101146c -6.70  -4.03c
iter:  16 19:04:33  -185.100901c -6.74  -4.03c
iter:  17 19:07:16  -185.101040c -6.78  -4.15c
iter:  18 19:10:02  -185.100787c -6.96  -4.11c
iter:  19 19:12:46  -185.100847c -7.18  -4.30c
iter:  20 19:15:35  -185.100775c -6.91  -4.38c
iter:  21 19:18:18  -185.100827c -7.29  -4.48c
iter:  22 19:21:01  -185.100809c -7.76c -4.61c

Converged after 22 iterations.

Dipole moment: (-30.546042, -1.378893, 0.001822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.233476
Potential:      +69.345892
External:        +0.000000
XC:             +94.858175
Entropy (-ST):   -3.451943
Local:           -4.345429
--------------------------
Free energy:   -186.826781
Extrapolated:  -185.100809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46508    1.47194
  0   476     -0.45392    1.42742
  0   477     -0.44291    1.38139
  0   478     -0.41369    1.25018

  1   475     -0.38698    1.12142
  1   476     -0.38128    1.09325
  1   477     -0.35793    0.97678
  1   478     -0.35103    0.94233


Fermi level: -0.36257

No gap

Forces in eV/Ang:
  0 Pd   -0.02862   -0.02155   -0.02584
  1 Pd    0.00222   -0.00225    0.02142
  2 Pd    0.01539   -0.00222    0.01979
  3 Pd    0.03350    0.00047   -0.00630
  4 Pd    0.02090   -0.00691    0.00927
  5 Pd    0.03103   -0.01579    0.01156
  6 Pd    0.02877    0.01857    0.00342
  7 Au   -0.01645   -0.01725   -0.01781
  8 Pd    0.02988   -0.01819    0.02743
  9 Pd    0.01579    0.00664   -0.04373
 10 Pd    0.01661   -0.03184   -0.02213
 11 Au    0.01211    0.02484   -0.02165
 12 Pd   -0.00412    0.00395    0.04662
 13 Au   -0.01085   -0.00293    0.03119
 14 Au    0.00450    0.00823    0.02272
 15 Pd    0.01614   -0.00719    0.02867
 16 Pd    0.01434    0.01685   -0.00528
 17 Au    0.00961    0.01627   -0.03578
 18 Au    0.02512   -0.00324   -0.03704
 19 Pd   -0.00630   -0.01646   -0.01741
 20 Pd   -0.01517   -0.01102   -0.01428
 21 Pd    0.03611   -0.00643    0.01901
 22 Au    0.03241    0.00644   -0.00278
 23 Pd   -0.01406   -0.02436   -0.02038
 24 Pd    0.02668    0.01049   -0.03102
 25 Pd   -0.00945   -0.02455   -0.01942
 26 Pd   -0.02239   -0.03198    0.00203
 27 Au    0.01164    0.02224    0.02889
 28 Pd    0.00933    0.00771    0.03883
 29 Au   -0.01490   -0.00282    0.01398
 30 Pd    0.00423   -0.01922   -0.00394
 31 Pd    0.00632   -0.00942    0.01797
 32 Pd    0.01413    0.00067    0.00278
 33 Au    0.00348    0.01264   -0.02272
 34 Au    0.00363    0.00416   -0.02213
 35 Pd   -0.03311   -0.00701   -0.01386
 36 Pd   -0.02993    0.00231   -0.02226
 37 Pd    0.00691   -0.00056   -0.00438
 38 Pd   -0.00512    0.04407    0.01638
 39 Au   -0.02622   -0.01852    0.00300
 40 Pd   -0.01800   -0.00734   -0.01433
 41 Pd   -0.03271    0.00124   -0.00039
 42 Pd   -0.02617   -0.01713   -0.00122
 43 Pd    0.00298    0.01420    0.03184
 44 Pd    0.02358    0.00366    0.01635
 45 Pd    0.00690   -0.00968   -0.00954
 46 Pd   -0.03051    0.01423    0.01019
 47 Pd   -0.02441    0.00552    0.01061
 48 Pd   -0.02498   -0.00801   -0.00733
 49 Pd    0.00345    0.01390    0.02962
 50 Pd   -0.00591   -0.00064    0.03187
 51 Pd    0.01274    0.02596   -0.01100
 52 Pd   -0.02545    0.01755   -0.05409
 53 Pd   -0.00776    0.01157   -0.00022
 54 Au    0.00255    0.03466    0.01825
 55 Au   -0.02401   -0.03057    0.00714
 56 Pd   -0.01465    0.00441    0.03239
 57 Pd    0.02011    0.01488   -0.02731
 58 Pd    0.00087    0.02223   -0.03492
 59 Pd   -0.00913   -0.00527   -0.01488
 60 Pd    0.00670   -0.00832   -0.01473
 61 Pd    0.00988   -0.02164   -0.00578
 62 Pd   -0.02542    0.00228   -0.00218
 63 Pd   -0.01765    0.01784    0.01222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727793    0.026589    9.959746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122213    2.474554    9.995336    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550549   -0.001345    9.978772    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922753    2.449298    9.998022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355127    3.293934   12.298017    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956968    0.841662   12.311934    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549104    3.291484   12.331985    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130307    0.831301   12.310286    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539732    1.665133   14.640918    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944355    4.103303   14.643221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379488    1.647595   14.667900    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796410    4.094436   14.642712    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232626    4.906357   16.975195    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807531    2.427569   17.118221    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.348309    4.935291   17.110465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928950    2.453343   16.961397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.508896    4.894051   10.012874    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943731    7.364311    9.837443    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374162    4.918898    9.867890    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.829773    7.390611    9.963338    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211578    8.186770   12.315800    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787310    5.721363   12.289087    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373777    8.171238   12.294472    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948194    5.719475   12.308778    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362420    6.550713   14.643151    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776456    9.012984   14.657387    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209942    6.556347   14.664127    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.627811    9.022260   14.672784    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385354   -0.003837   16.987266    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636813    7.354080   17.102715    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.513463    0.028469   16.976038    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778039    7.389785   16.958196    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.341939   -0.003225    9.954884    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.800689    2.469884    9.839039    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873064   -0.004551    9.851932    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.323860    2.474281   10.012471    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708251    3.277447   12.341254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280825    0.828597   12.314908    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213492    3.276168   12.298495    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799964    0.838505   12.314139    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232341    1.626192   14.663719    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651540    4.080489   14.650546    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695602    1.640546   14.642522    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124636    4.094904   14.627341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.509434    4.914744   16.930429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115723    2.458160   16.932737    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709929    4.884661   16.953775    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306956    2.450509   16.965446    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.242076    4.930107    9.966862    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625189    7.377475    9.962879    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714353    4.909452   10.007847    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105286    7.341121    9.984196    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549370    8.170285   12.314095    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.143713    5.714668   12.340301    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062101    8.187256   12.304497    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620588    5.717690   12.324509    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072975    6.533326   14.675947    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500534    9.007180   14.671379    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541485    6.553687   14.628994    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953761    9.012449   14.629417    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694820    0.005188   16.939370    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944166    7.391805   16.936717    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.881446   -0.013470   16.968836    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143622    7.362486   16.959971    ( 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 19:24:57  -185.575335  -2.81
iter:   2 19:27:42  -185.894935  -2.86  -2.48
iter:   3 19:30:27  -185.713092c -3.16  -2.43
iter:   4 19:33:09  -185.122239  -3.84  -2.41
iter:   5 19:35:53  -185.114206  -4.75  -3.13
iter:   6 19:38:34  -185.109825c -4.82  -3.27
iter:   7 19:41:20  -185.107378c -5.02  -3.38
iter:   8 19:44:04  -185.107010c -5.40  -3.55
iter:   9 19:46:37  -185.106610c -5.97  -3.63
iter:  10 19:49:07  -185.106787c -5.71  -3.70
iter:  11 19:51:35  -185.106794c -6.00  -3.87
iter:  12 19:54:02  -185.106722c -6.46  -3.90
iter:  13 19:56:31  -185.106455c -6.70  -4.01c
iter:  14 19:58:49  -185.106383c -6.58  -4.12c
iter:  15 20:01:25  -185.106218c -6.70  -4.20c
iter:  16 20:03:48  -185.106183c -7.11  -4.39c
iter:  17 20:06:12  -185.106125c -7.38  -4.48c
iter:  18 20:08:35  -185.106195c -7.50c -4.55c

Converged after 18 iterations.

Dipole moment: (-30.161929, -1.425939, -0.001703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -347.644605
Potential:      +73.034779
External:        +0.000000
XC:             +95.572820
Entropy (-ST):   -3.448875
Local:           -4.344752
--------------------------
Free energy:   -186.830633
Extrapolated:  -185.106195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46762    1.47150
  0   476     -0.45641    1.42679
  0   477     -0.44675    1.38647
  0   478     -0.41650    1.25094

  1   475     -0.38851    1.11595
  1   476     -0.38440    1.09561
  1   477     -0.36085    0.97814
  1   478     -0.35295    0.93872


Fermi level: -0.36522

No gap

Forces in eV/Ang:
  0 Pd   -0.01119   -0.00553   -0.02120
  1 Pd    0.00565    0.00504    0.02740
  2 Pd    0.00970    0.00112    0.02268
  3 Pd    0.02020    0.00068    0.00938
  4 Pd    0.00116   -0.00343    0.01851
  5 Pd   -0.03549    0.01038    0.00899
  6 Pd   -0.01806   -0.00912    0.01064
  7 Au    0.01337    0.03648    0.02244
  8 Pd   -0.01271    0.00794    0.00523
  9 Pd   -0.02295   -0.00466   -0.01866
 10 Pd   -0.00477   -0.00613   -0.00306
 11 Au   -0.00033   -0.00154   -0.00239
 12 Pd   -0.00617    0.00198    0.03972
 13 Au   -0.00651   -0.00003   -0.01690
 14 Au   -0.00110    0.00738   -0.02370
 15 Pd    0.00772   -0.00254    0.00108
 16 Pd    0.00594    0.00663   -0.00415
 17 Au    0.01208   -0.00398   -0.00010
 18 Au    0.00538    0.00238    0.00641
 19 Pd    0.00883   -0.01160   -0.00824
 20 Pd    0.00651   -0.00302    0.00828
 21 Pd   -0.00017    0.01527    0.00925
 22 Au   -0.01435   -0.00727    0.01274
 23 Pd   -0.00762    0.00167    0.00574
 24 Pd   -0.00924    0.02395   -0.02319
 25 Pd    0.00346   -0.00098    0.00285
 26 Pd   -0.00032    0.00075   -0.00147
 27 Au   -0.00687   -0.00133    0.00208
 28 Pd    0.00924    0.00745    0.01954
 29 Au   -0.01306    0.00139   -0.00891
 30 Pd   -0.00618   -0.01176   -0.00105
 31 Pd   -0.00396   -0.00240    0.01222
 32 Pd    0.00520   -0.00027   -0.00452
 33 Au    0.00184    0.00284    0.01112
 34 Au    0.00174    0.01309   -0.00735
 35 Pd   -0.02155   -0.00135   -0.01744
 36 Pd    0.00941   -0.00826    0.01221
 37 Pd    0.00451    0.01521    0.01868
 38 Pd    0.01374   -0.01385    0.01733
 39 Au    0.01860    0.01539    0.01065
 40 Pd    0.01223   -0.00627   -0.02109
 41 Pd    0.01922   -0.01096    0.02006
 42 Pd   -0.00052    0.00634    0.00126
 43 Pd   -0.00517    0.00021    0.01326
 44 Pd    0.01735    0.00720   -0.00878
 45 Pd   -0.00036   -0.00491   -0.01919
 46 Pd   -0.00797    0.00267   -0.00304
 47 Pd   -0.01287   -0.00230   -0.01454
 48 Pd   -0.00510    0.00247    0.00021
 49 Pd    0.00071    0.00383    0.03666
 50 Pd    0.00280   -0.00234    0.02118
 51 Pd   -0.00053    0.01443   -0.00970
 52 Pd    0.01056   -0.00564   -0.01020
 53 Pd   -0.01065   -0.00827    0.01107
 54 Au   -0.01501   -0.03062    0.02140
 55 Au    0.02088    0.00782    0.01428
 56 Pd    0.00695   -0.01551    0.00094
 57 Pd    0.01661   -0.01436    0.00032
 58 Pd   -0.00517    0.00361   -0.01114
 59 Pd   -0.00539   -0.00613   -0.00225
 60 Pd    0.00010   -0.01131   -0.02705
 61 Pd    0.00108   -0.01099   -0.02555
 62 Pd   -0.00638   -0.00628   -0.02633
 63 Pd    0.00063    0.00972   -0.01582

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.656    62.655   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.921   269.921   1.1% |
Hamiltonian:                                37.699     0.175   0.0% |
 Atomic:                                     7.443     5.602   0.0% |
  XC Correction:                             1.841     1.841   0.0% |
 Calculate atomic Hamiltonians:             22.842    22.842   0.1% |
 Communicate:                                0.125     0.125   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 7.022     7.022   0.0% |
LCAO initialization:                       299.117     0.402   0.0% |
 LCAO eigensolver:                          10.956     0.008   0.0% |
  Calculate projections:                     0.176     0.176   0.0% |
  DenseAtomicCorrection:                     0.134     0.134   0.0% |
  Distribute overlap matrix:                 0.042     0.042   0.0% |
  Orbital Layouts:                           1.887     1.887   0.0% |
  Potential matrix:                          8.567     8.567   0.0% |
  Sum over cells:                            0.142     0.142   0.0% |
 LCAO to grid:                             285.273   285.273   1.1% |
 Set positions (LCAO WFS):                   2.486     0.653   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.353     1.353   0.0% |
  ST tci:                                    0.388     0.388   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.390     1.390   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               24741.394  2099.841   8.2% |--|
 Davidson:                               20078.255  3925.924  15.4% |-----|
  Apply H:                                1768.125  1741.133   6.8% |--|
   HMM T:                                   26.993    26.993   0.1% |
  Subspace diag:                          3252.653     0.047   0.0% |
   calc_h_matrix:                         2305.779   565.660   2.2% ||
    Apply H:                              1740.119  1712.292   6.7% |--|
     HMM T:                                 27.827    27.827   0.1% |
   diagonalize:                            101.539   101.539   0.4% |
   rotate_psi:                             845.287   845.287   3.3% ||
  calc. matrices:                         7062.956  3596.632  14.1% |-----|
   Apply H:                               3466.325  3410.751  13.4% |----|
    HMM T:                                  55.573    55.573   0.2% |
  diagonalize:                            2413.182  2413.182   9.5% |---|
  rotate_psi:                             1655.415  1655.415   6.5% |--|
 Density:                                 1590.639     0.010   0.0% |
  Atomic density matrices:                   4.006     4.006   0.0% |
  Mix:                                     577.634   577.634   2.3% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                         1008.809  1008.800   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              893.508     3.267   0.0% |
  Atomic:                                  281.796   241.593   0.9% |
   XC Correction:                           40.204    40.204   0.2% |
  Calculate atomic Hamiltonians:           455.017   455.017   1.8% ||
  Communicate:                               0.070     0.070   0.0% |
  Poisson:                                   1.971     1.971   0.0% |
  XC 3D grid:                              151.388   151.388   0.6% |
 Orthonormalize:                            79.150     0.003   0.0% |
  calc_s_matrix:                            13.983    13.983   0.1% |
  inverse-cholesky:                          1.160     1.160   0.0% |
  projections:                              43.522    43.522   0.2% |
  rotate_psi_s:                             20.482    20.482   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     107.314   107.314   0.4% |
-------------------------------------------------------------------
Total:                                             25519.566 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:09:15 2023
