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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 12:27:31 2023
Arch:   x86_64
Pid:    82728
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: 252.55 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     Au               
                 Pd     Au    Au     APd    Pd     Au       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     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 Au     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 Pd     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 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 Pd     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 Pd    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 Au    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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Pd     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 Pd    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 Au    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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     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 Au    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 12:33:53  -235.585908
iter:   2 12:36:08  -220.832240  -1.30  -1.20
iter:   3 12:38:18  -235.375237  -1.37  -1.26
iter:   4 12:40:27  -205.447969  -1.23  -1.23
iter:   5 12:42:33  -196.400180  -0.72  -1.38
iter:   6 12:45:07  -189.165210  -1.81  -1.71
iter:   7 12:47:39  -184.944249  -2.15  -1.79
iter:   8 12:49:58  -183.159324  -2.28  -1.85
iter:   9 12:52:14  -182.655563  -2.02  -1.93
iter:  10 12:54:40  -183.140839  -2.69  -2.07
iter:  11 12:57:04  -181.938070  -3.00  -2.04
iter:  12 12:59:25  -181.797289  -3.29  -2.17
iter:  13 13:01:45  -181.577231c -3.07  -2.23
iter:  14 13:04:09  -181.530085c -3.25  -2.40
iter:  15 13:06:35  -181.486533c -3.52  -2.50
iter:  16 13:08:58  -181.641655c -3.70  -2.60
iter:  17 13:11:13  -181.385763c -3.71  -2.50
iter:  18 13:13:38  -181.357499c -3.82  -2.77
iter:  19 13:16:05  -181.341445c -4.10  -2.98
iter:  20 13:18:31  -181.339508c -4.68  -3.12
iter:  21 13:20:53  -181.337736c -4.96  -3.19
iter:  22 13:23:17  -181.358501c -4.83  -3.22
iter:  23 13:25:42  -181.336883c -4.94  -3.07
iter:  24 13:28:09  -181.336038c -5.27  -3.34
iter:  25 13:30:35  -181.335690c -5.65  -3.40
iter:  26 13:33:02  -181.336134c -5.84  -3.47
iter:  27 13:35:29  -181.335625c -5.91  -3.54
iter:  28 13:37:54  -181.338320c -5.68  -3.60
iter:  29 13:40:20  -181.335855c -5.95  -3.55
iter:  30 13:42:47  -181.335721c -6.33  -3.73
iter:  31 13:45:13  -181.335737c -6.16  -3.82
iter:  32 13:47:38  -181.335991c -6.31  -3.91
iter:  33 13:50:03  -181.335682c -6.64  -3.99
iter:  34 13:52:29  -181.335892c -6.92  -4.05c
iter:  35 13:54:54  -181.335601c -6.96  -4.07c
iter:  36 13:57:20  -181.335545c -6.95  -4.09c
iter:  37 13:59:47  -181.335441c -7.02  -4.22c
iter:  38 14:02:16  -181.335468c -7.39  -4.28c
iter:  39 14:04:33  -181.335331c -7.71c -4.34c

Converged after 39 iterations.

Dipole moment: (-28.460110, 3.800913, 0.049906) |e|*Ang

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

Kinetic:       -309.992530
Potential:      +42.094898
External:        +0.000000
XC:             +92.744176
Entropy (-ST):   -3.516640
Local:           -4.423555
--------------------------
Free energy:   -183.093651
Extrapolated:  -181.335331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51209    1.48194
  0   470     -0.49330    1.40663
  0   471     -0.47034    1.30658
  0   472     -0.44583    1.19183

  1   469     -0.43816    1.15464
  1   470     -0.42761    1.10273
  1   471     -0.41398    1.03495
  1   472     -0.40819    1.00602


Fermi level: -0.40699

No gap

Forces in eV/Ang:
  0 Pd    0.01700    0.03076    0.12952
  1 Pd   -0.06233   -0.11117    0.05266
  2 Pd   -0.07264   -0.12320    0.10230
  3 Au    0.00927    0.01180   -0.41766
  4 Pd   -0.00653   -0.11066    0.24577
  5 Pd   -0.00193   -0.09819    0.18411
  6 Pd   -0.11202    0.04553    0.16256
  7 Pd    0.00621    0.08465   -0.05882
  8 Pd    0.14199    0.25726   -0.26588
  9 Pd    0.16012   -0.12013    0.04206
 10 Pd   -0.06393    0.22820   -0.06071
 11 Pd   -0.22841   -0.15351    0.32218
 12 Pd   -0.06593   -0.08050   -0.11720
 13 Pd    0.02775   -0.05944   -0.24690
 14 Pd    0.09028   -0.03402   -0.24187
 15 Pd    0.04869    0.09586    0.06389
 16 Pd   -0.02171   -0.00695    0.09938
 17 Pd   -0.13261    0.05759   -0.08484
 18 Pd   -0.04812    0.19740   -0.04984
 19 Pd    0.17538    0.15996   -0.10658
 20 Au   -0.05643    0.01641    0.02135
 21 Pd   -0.09558    0.18709   -0.45858
 22 Pd   -0.26129   -0.03950   -0.05996
 23 Au   -0.08174   -0.63714    0.52924
 24 Au    0.32150    0.02378   -0.43769
 25 Pd    0.07084   -0.11493   -0.01848
 26 Pd    0.12921    0.08853   -0.35561
 27 Pd    0.09373    0.18024    0.03448
 28 Au    0.07732   -0.16655    0.47757
 29 Au    0.21483    0.23851    0.66859
 30 Pd   -0.02108   -0.22159    0.09167
 31 Pd    0.06610   -0.12537    0.10280
 32 Pd    0.05089   -0.12294    0.03317
 33 Pd   -0.00970    0.00950    0.14632
 34 Pd    0.00916   -0.20786    0.05489
 35 Pd    0.10264   -0.17703    0.07578
 36 Pd   -0.00325    0.08590   -0.12925
 37 Pd    0.01455   -0.36133    0.04269
 38 Pd    0.01063    0.08066   -0.08013
 39 Pd   -0.12307    0.17225   -0.05516
 40 Au   -0.01423   -0.04150    0.00689
 41 Pd    0.04099    0.28914   -0.23217
 42 Pd    0.09570   -0.05957   -0.22581
 43 Au    0.06696    0.00464    0.25969
 44 Pd   -0.01200    0.11881   -0.00460
 45 Pd   -0.01712   -0.05717    0.06366
 46 Pd   -0.09577    0.05035    0.04555
 47 Au   -0.07847   -0.07264   -0.62690
 48 Pd    0.02238    0.24790    0.03818
 49 Au    0.19368   -0.00826   -0.45896
 50 Pd    0.04681    0.11048    0.09411
 51 Pd   -0.02146   -0.07303   -0.28330
 52 Pd    0.12535    0.05533    0.14887
 53 Pd   -0.06356   -0.02031   -0.09095
 54 Pd    0.20311    0.22084    0.21093
 55 Pd    0.08912   -0.04628   -0.20664
 56 Au   -0.20858    0.01513   -0.01713
 57 Pd   -0.10086   -0.23098   -0.15220
 58 Au   -0.27473    0.09533   -0.19985
 59 Au   -0.20894    0.15631    0.84092
 60 Pd   -0.10112   -0.04494    0.08668
 61 Pd   -0.12151    0.10859    0.17905
 62 Pd    0.06232   -0.00014    0.08118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703972    0.003076   10.012952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114803    2.446255   10.005266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532537   -0.012320   10.010230    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959492    2.458552    9.958234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376676    3.265430   12.341410    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958372    0.809305   12.335244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528599    3.281049   12.333089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121657    0.827589   12.310950    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553999    1.663974   14.607077    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974577    4.083607   14.637871    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370936    1.661068   14.627594    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773253    4.080269   14.665884    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208266    4.906694   16.938778    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798869    2.451428   16.925808    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.967593    2.453970   16.926310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544669    4.924330   10.006389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956394    7.371421   10.009938    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364068    4.920503    9.991516    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791282    7.391856    9.995016    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.232396    8.207236   12.306175    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.790450    5.735509   12.318968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367771    8.209949   12.270974    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.932436    5.729918   12.310836    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.369156    6.489278   14.686589    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.828244    9.012742   14.589896    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221942    6.541500   14.631817    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646543    9.019217   14.598104    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.386702    0.018024   16.953946    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.641354    7.355461   16.998254    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.561284    0.023851   17.017357    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793986    7.349957   16.959664    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383939   -0.012537   10.010280    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801183    2.445078   10.003317    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863773    0.000950   10.014632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284423    2.436586   10.005489    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712536    3.258793   12.324410    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283183    0.827714   12.303907    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216313    3.240363   12.321101    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797157    0.827190   12.308820    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202551    1.655473   14.628149    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632200    4.091471   14.634354    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706370    1.667162   14.610449    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130606    4.089663   14.611084    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.546496    4.915208   16.976466    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119836    2.469253   16.950038    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700560    4.909027   16.956864    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273930    2.462407   16.955053    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207011    4.907481    9.937310    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635861    7.396906   10.003818    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.721640    4.913918    9.954104    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.125717    7.383164   10.009411    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537655    8.183937   12.288502    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133571    5.739401   12.331720    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046031    8.189209   12.307738    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.653933    5.755953   12.337926    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061299    6.548364   14.613001    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.450294    9.011878   14.631953    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529715    6.529894   14.618445    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.931092    9.019897   14.613680    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.681378    0.015631   17.034590    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948453    7.367622   16.959166    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852592    0.010859   16.968402    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127268    7.372102   16.958616    ( 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 14:08:20  -190.595482  -1.47
iter:   2 14:10:59  -208.174409  -1.51  -1.86
iter:   3 14:13:37  -183.675515  -2.03  -1.64
iter:   4 14:16:07  -182.143666  -2.57  -2.19
iter:   5 14:18:45  -181.901053  -3.18  -2.43
iter:   6 14:21:21  -181.895152c -3.21  -2.55
iter:   7 14:23:56  -181.778122c -3.55  -2.54
iter:   8 14:26:28  -181.702704c -3.61  -2.67
iter:   9 14:29:06  -181.684673c -4.10  -2.88
iter:  10 14:31:38  -181.682334c -4.64  -3.01
iter:  11 14:34:17  -181.676283c -4.86  -3.05
iter:  12 14:36:51  -181.677799c -4.82  -3.14
iter:  13 14:39:29  -181.673959c -4.74  -3.18
iter:  14 14:42:09  -181.674313c -5.17  -3.26
iter:  15 14:44:47  -181.671963c -5.37  -3.34
iter:  16 14:47:25  -181.671883c -5.64  -3.42
iter:  17 14:50:00  -181.671277c -5.59  -3.50
iter:  18 14:52:37  -181.671044c -5.80  -3.51
iter:  19 14:55:17  -181.670696c -6.01  -3.67
iter:  20 14:57:53  -181.670733c -5.97  -3.65
iter:  21 15:00:28  -181.670341c -5.95  -3.76
iter:  22 15:03:04  -181.670748c -5.98  -3.80
iter:  23 15:05:44  -181.670187c -6.40  -3.91
iter:  24 15:08:22  -181.670397c -6.66  -3.99
iter:  25 15:10:56  -181.670261c -6.98  -4.05c
iter:  26 15:13:32  -181.670412c -6.90  -4.09c
iter:  27 15:16:12  -181.670286c -6.83  -4.11c
iter:  28 15:18:51  -181.670488c -7.07  -4.21c
iter:  29 15:21:25  -181.670249c -7.27  -4.25c
iter:  30 15:23:58  -181.670400c -7.56c -4.32c

Converged after 30 iterations.

Dipole moment: (-27.317136, 2.021701, 0.042524) |e|*Ang

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

Kinetic:       -323.503493
Potential:      +53.245810
External:        +0.000000
XC:             +94.752904
Entropy (-ST):   -3.527978
Local:           -4.401633
--------------------------
Free energy:   -183.434390
Extrapolated:  -181.670400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51768    1.47402
  0   470     -0.50266    1.41373
  0   471     -0.47952    1.31351
  0   472     -0.44992    1.17459

  1   469     -0.44655    1.15822
  1   470     -0.43419    1.09744
  1   471     -0.42294    1.04152
  1   472     -0.41670    1.01031


Fermi level: -0.41464

No gap

Forces in eV/Ang:
  0 Pd   -0.00012    0.05609   -0.02158
  1 Pd    0.00246   -0.05081    0.03509
  2 Pd   -0.00958    0.00690    0.04624
  3 Au   -0.00593   -0.03451   -0.11990
  4 Pd   -0.05564   -0.02364   -0.01837
  5 Pd    0.02852    0.08604   -0.08499
  6 Pd    0.04616    0.00063   -0.09814
  7 Pd    0.03183    0.06424   -0.05867
  8 Pd    0.02572    0.01632   -0.00652
  9 Pd   -0.03858   -0.05912    0.07316
 10 Pd   -0.00158    0.00196   -0.05507
 11 Pd   -0.02148   -0.06319    0.13465
 12 Pd   -0.05435   -0.05620   -0.05599
 13 Pd    0.00621   -0.03559   -0.08768
 14 Pd    0.05463    0.03292   -0.14601
 15 Pd   -0.00058    0.01336    0.05285
 16 Pd   -0.00921   -0.00794   -0.03430
 17 Pd   -0.03475    0.01932    0.01944
 18 Pd    0.00943    0.03587   -0.04839
 19 Pd    0.03855   -0.01898   -0.12063
 20 Au    0.01959   -0.03338   -0.04221
 21 Pd   -0.04710   -0.02234   -0.00654
 22 Pd    0.00248   -0.02763    0.04222
 23 Au   -0.04329   -0.03204    0.22990
 24 Au   -0.11228    0.00225    0.16034
 25 Pd    0.02924   -0.00895    0.05498
 26 Pd    0.00945    0.01319    0.10292
 27 Pd    0.02371    0.05412   -0.01841
 28 Au    0.03899    0.02600    0.15610
 29 Au   -0.01406    0.00112    0.19204
 30 Pd    0.01661    0.05474   -0.02489
 31 Pd    0.00626   -0.01377    0.07964
 32 Pd   -0.01273   -0.03560    0.03107
 33 Pd    0.00929    0.00186    0.05017
 34 Pd    0.02204   -0.04654    0.01192
 35 Pd    0.00179    0.07277   -0.12510
 36 Pd   -0.01007    0.00142   -0.00728
 37 Pd    0.00651    0.04278   -0.05322
 38 Pd   -0.03508   -0.04640    0.01242
 39 Pd   -0.05654   -0.00031   -0.01966
 40 Au   -0.02669    0.02675   -0.02674
 41 Pd    0.03619   -0.09513    0.06128
 42 Pd    0.06794    0.02653    0.02081
 43 Au    0.02355   -0.02047    0.09804
 44 Pd   -0.00718    0.04175   -0.08202
 45 Pd    0.02359   -0.03730   -0.03727
 46 Pd   -0.05143    0.02489    0.00571
 47 Au    0.02441    0.00016   -0.20631
 48 Pd   -0.00203    0.02210    0.00838
 49 Au    0.01234    0.00770   -0.15044
 50 Pd    0.00639    0.02605    0.03765
 51 Pd   -0.06179    0.01814   -0.05456
 52 Pd   -0.04609   -0.01868   -0.08792
 53 Pd    0.07489    0.01732   -0.06854
 54 Pd    0.04884   -0.04919   -0.15316
 55 Pd    0.01435   -0.01283    0.06261
 56 Au   -0.03953    0.02645   -0.02764
 57 Pd   -0.00640   -0.07300    0.00906
 58 Au    0.14420   -0.02146    0.02901
 59 Au    0.00717   -0.00646    0.20889
 60 Pd   -0.08020    0.08584   -0.00077
 61 Pd   -0.05231    0.03949    0.05031
 62 Pd    0.01772    0.00464   -0.01013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704158    0.009775   10.012039    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114347    2.439206   10.009850    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530600   -0.012990   10.016659    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958931    2.454792    9.939771    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370314    3.261457   12.342228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961571    0.817869   12.327810    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532495    3.281656   12.323915    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125326    0.835843   12.303629    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558577    1.668846   14.603211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972103    4.075514   14.646632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370005    1.663976   14.620657    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768137    4.071323   14.684889    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201349    4.899397   16.931073    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799897    2.446708   16.912996    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974828    2.457289   16.906967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545177    4.926968   10.013113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955098    7.370442   10.007232    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358581    4.923363    9.992714    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791780    7.398233    9.988962    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238817    8.206975   12.291292    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.791999    5.731931   12.314450    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361324    8.209628   12.264837    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.929640    5.726332   12.314900    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.363302    6.478157   14.718793    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.819343    9.013276   14.602859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226079    6.539136   14.637811    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649132    9.021749   14.605546    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390483    0.026260   16.952272    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.646670    7.356438   17.021512    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.562225    0.026785   17.046924    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795614    7.353532   16.957932    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385424   -0.015569   10.020488    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800344    2.439609   10.007218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864708    0.001272   10.022024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287021    2.428881   10.007482    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713947    3.264930   12.311169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282007    0.828885   12.301563    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217220    3.240943   12.315591    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793319    0.822897   12.309279    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194714    1.657465   14.625279    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629017    4.094005   14.631414    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710941    1.659819   14.614639    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.139408    4.091959   14.610776    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.549945    4.912949   16.990600    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118884    2.475369   16.940717    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703023    4.904139   16.953402    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266992    2.465812   16.956234    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.208846    4.906644    9.906621    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635895    7.402321   10.005214    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.725315    4.914691    9.931704    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126990    7.387407   10.014772    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530422    8.185127   12.279002    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129840    5.737943   12.323540    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053744    8.190927   12.298924    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.661843    5.752995   12.323105    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063969    6.546370   14.617642    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.443373    9.015044   14.628629    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527805    6.518927   14.617677    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.944149    9.018595   14.614604    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679728    0.016742   17.068090    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938201    7.376791   16.960099    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845251    0.016599   16.976195    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130003    7.372624   16.958427    ( 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 15:27:38  -182.775332  -2.35
iter:   2 15:30:08  -182.599572  -2.59  -2.33
iter:   3 15:32:50  -183.148577  -2.87  -2.36
iter:   4 15:35:33  -181.765111  -3.46  -2.23
iter:   5 15:38:11  -181.737329  -4.17  -2.95
iter:   6 15:40:54  -181.726874c -4.34  -3.08
iter:   7 15:43:29  -181.722517c -4.62  -3.21
iter:   8 15:46:13  -181.721492c -4.76  -3.34
iter:   9 15:48:52  -181.721785c -5.28  -3.45
iter:  10 15:51:28  -181.722264c -5.55  -3.43
iter:  11 15:53:57  -181.720341c -5.69  -3.47
iter:  12 15:56:30  -181.720170c -5.73  -3.64
iter:  13 15:59:06  -181.720153c -5.86  -3.79
iter:  14 16:01:42  -181.720230c -6.33  -3.88
iter:  15 16:04:15  -181.720129c -6.44  -3.95
iter:  16 16:06:49  -181.720760c -6.39  -3.88
iter:  17 16:09:23  -181.720036c -6.38  -3.88
iter:  18 16:12:00  -181.719979c -6.54  -4.15c
iter:  19 16:14:31  -181.719970c -6.98  -4.27c
iter:  20 16:17:02  -181.719928c -7.23  -4.33c
iter:  21 16:19:41  -181.719851c -7.21  -4.38c
iter:  22 16:22:14  -181.720133c -7.16  -4.37c
iter:  23 16:24:43  -181.719900c -7.35  -4.28c
iter:  24 16:27:26  -181.719884c -7.83c -4.56c

Converged after 24 iterations.

Dipole moment: (-26.681347, 1.159284, 0.037633) |e|*Ang

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

Kinetic:       -325.824996
Potential:      +55.049424
External:        +0.000000
XC:             +95.282920
Entropy (-ST):   -3.528499
Local:           -4.462982
--------------------------
Free energy:   -183.484134
Extrapolated:  -181.719884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52209    1.47329
  0   470     -0.50765    1.41537
  0   471     -0.48464    1.31588
  0   472     -0.45580    1.18082

  1   469     -0.45113    1.15816
  1   470     -0.43828    1.09493
  1   471     -0.42880    1.04780
  1   472     -0.42112    1.00945


Fermi level: -0.41923

No gap

Forces in eV/Ang:
  0 Pd   -0.00334    0.01021   -0.04616
  1 Pd    0.01975    0.00668   -0.03614
  2 Pd    0.00952    0.02906   -0.02706
  3 Au    0.00053   -0.00806   -0.09265
  4 Pd   -0.01093    0.03060   -0.05422
  5 Pd    0.00176    0.03689   -0.05030
  6 Pd    0.04268    0.00840   -0.08098
  7 Pd    0.01198   -0.01434    0.05565
  8 Pd   -0.02698   -0.09562    0.01178
  9 Pd   -0.03465    0.01302    0.01732
 10 Pd   -0.00555   -0.06345   -0.07273
 11 Pd   -0.02169    0.03581   -0.02123
 12 Pd   -0.02083    0.00513    0.01196
 13 Pd   -0.01056   -0.02993    0.02486
 14 Pd    0.02118    0.00850   -0.04205
 15 Pd   -0.00600   -0.01482    0.00344
 16 Pd    0.00487   -0.00073   -0.04411
 17 Pd    0.00787   -0.00127    0.02281
 18 Pd   -0.00332   -0.01422   -0.04183
 19 Pd   -0.02470   -0.01984    0.06450
 20 Au    0.01927   -0.01444    0.03440
 21 Pd    0.01178   -0.06242    0.08000
 22 Pd    0.06047    0.01061    0.08859
 23 Au    0.02188   -0.03054    0.04833
 24 Au    0.00375   -0.00994    0.07988
 25 Pd    0.00379    0.04503   -0.01208
 26 Pd   -0.08588   -0.00922    0.09343
 27 Pd   -0.01552    0.01014    0.00454
 28 Au    0.01186    0.01828    0.08302
 29 Au   -0.02103    0.00378    0.08915
 30 Pd    0.03329    0.08122    0.02808
 31 Pd   -0.00713    0.01679   -0.00014
 32 Pd   -0.01549    0.00780    0.01836
 33 Pd    0.00879    0.00274   -0.01256
 34 Pd    0.00268    0.01969   -0.03115
 35 Pd   -0.00805    0.06727   -0.03980
 36 Pd    0.00224    0.00036    0.06539
 37 Pd   -0.02400    0.08988   -0.05409
 38 Pd   -0.00464    0.00259    0.02875
 39 Pd    0.03831   -0.06227   -0.03914
 40 Au    0.03804   -0.02449   -0.07595
 41 Pd   -0.00095   -0.04265    0.05207
 42 Pd   -0.00202    0.00089   -0.00967
 43 Au    0.01454    0.01102    0.07885
 44 Pd    0.00082   -0.01391   -0.04992
 45 Pd    0.00331   -0.00859   -0.02560
 46 Pd   -0.01433   -0.00466   -0.00649
 47 Au    0.00529    0.00058   -0.10816
 48 Pd    0.00681   -0.03362   -0.04999
 49 Au   -0.01199    0.00207   -0.12846
 50 Pd   -0.00614   -0.00923   -0.04548
 51 Pd    0.01024   -0.00318    0.07877
 52 Pd   -0.04720   -0.02700   -0.05654
 53 Pd    0.00322   -0.00821    0.04089
 54 Pd   -0.01275   -0.05031   -0.12813
 55 Pd   -0.02626    0.01028    0.03951
 56 Au    0.09293   -0.02664    0.00389
 57 Pd    0.00164    0.02921    0.01438
 58 Au    0.00732   -0.02271    0.04913
 59 Au    0.00404    0.00639    0.12284
 60 Pd   -0.06626    0.09424    0.03394
 61 Pd   -0.00285    0.00801   -0.00761
 62 Pd    0.00126    0.01011   -0.01741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703890    0.014762   10.005939    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116488    2.435910   10.007467    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530511   -0.010027   10.016762    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958776    2.451841    9.915111    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365541    3.263036   12.336573    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963422    0.826738   12.318160    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539724    3.283398   12.309001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128879    0.838529   12.307297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557990    1.659569   14.601317    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966992    4.072515   14.653715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368386    1.657995   14.606701    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761190    4.070858   14.693462    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194572    4.895942   16.928142    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799117    2.439818   16.908504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.981959    2.459946   16.889920    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544888    4.926814   10.017368    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.954990    7.369803   10.000332    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.356113    4.924974    9.995982    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791287    7.400653    9.979802    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.239675    8.205036   12.292080    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.795121    5.728216   12.317063    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359132    8.201912   12.270118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.935069    5.725756   12.328891    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.362893    6.464530   14.744916    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.817261    9.012308   14.617910    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.229116    6.543508   14.639059    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639293    9.022275   14.620169    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390798    0.032898   16.952259    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.651460    7.358483   17.047616    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.561054    0.030204   17.078199    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800931    7.365297   16.961493    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385578   -0.015515   10.026239    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798071    2.437197   10.011934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866344    0.001870   10.024886    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288760    2.426485   10.004495    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714152    3.276319   12.299398    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281704    0.830035   12.308683    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214436    3.251568   12.305553    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790796    0.821561   12.313026    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195337    1.650854   14.618072    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632599    4.091644   14.619432    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713364    1.651898   14.622608    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144147    4.092892   14.607944    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554103    4.913363   17.010221    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118444    2.477236   16.929050    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704627    4.900138   16.948475    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.260928    2.467186   16.956200    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.210043    4.905871    9.872387    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636989    7.401861    9.999210    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.726656    4.915321    9.899841    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127059    7.388926   10.011731    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528057    8.184856   12.283448    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122147    5.733786   12.312439    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057717    8.190538   12.299599    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.665276    5.745825   12.299081    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062204    6.546513   14.624248    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.451529    9.013040   14.627386    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526469    6.516066   14.618384    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.950145    9.015350   14.620705    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.678218    0.019113   17.107046    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.923227    7.394235   16.965792    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.840424    0.021255   16.980139    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131930    7.374290   16.956397    ( 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 16:31:15  -182.262054  -2.46
iter:   2 16:33:47  -181.899034  -2.87  -2.45
iter:   3 16:36:14  -181.816925c -3.74  -2.80
iter:   4 16:38:39  -181.797502c -4.16  -2.86
iter:   5 16:41:10  -181.766561c -4.54  -2.90
iter:   6 16:43:42  -181.758932c -4.46  -3.17
iter:   7 16:46:15  -181.757873c -4.90  -3.35
iter:   8 16:48:48  -181.756824c -5.18  -3.44
iter:   9 16:51:18  -181.756982c -5.54  -3.52
iter:  10 16:53:58  -181.759959c -5.44  -3.59
iter:  11 16:56:35  -181.757280c -5.49  -3.38
iter:  12 16:59:07  -181.756071c -5.85  -3.67
iter:  13 17:01:39  -181.756151c -6.25  -3.84
iter:  14 17:04:10  -181.756023c -6.47  -3.90
iter:  15 17:06:44  -181.756202c -6.41  -3.96
iter:  16 17:09:16  -181.755955c -6.42  -4.00c
iter:  17 17:11:50  -181.755980c -6.60  -3.91
iter:  18 17:14:22  -181.755791c -6.89  -4.15c
iter:  19 17:16:59  -181.755816c -7.13  -4.25c
iter:  20 17:19:39  -181.755752c -7.22  -4.32c
iter:  21 17:22:20  -181.755790c -7.21  -4.39c
iter:  22 17:24:56  -181.755684c -7.45c -4.44c

Converged after 22 iterations.

Dipole moment: (-28.464355, -0.245291, 0.033558) |e|*Ang

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

Kinetic:       -330.788033
Potential:      +59.137415
External:        +0.000000
XC:             +96.144011
Entropy (-ST):   -3.519257
Local:           -4.489449
--------------------------
Free energy:   -183.515312
Extrapolated:  -181.755684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52693    1.47394
  0   470     -0.51224    1.41503
  0   471     -0.48961    1.31721
  0   472     -0.46156    1.18610

  1   469     -0.45588    1.15852
  1   470     -0.44233    1.09189
  1   471     -0.43346    1.04775
  1   472     -0.42582    1.00960


Fermi level: -0.42390

No gap

Forces in eV/Ang:
  0 Pd   -0.00114   -0.02647    0.01580
  1 Pd    0.00638    0.02979   -0.05313
  2 Pd    0.00729    0.00168   -0.02899
  3 Au    0.01282    0.02003   -0.06191
  4 Pd    0.00744    0.04176   -0.04358
  5 Pd   -0.02835   -0.03264   -0.01012
  6 Pd    0.01472   -0.00302   -0.00505
  7 Pd   -0.03149   -0.04646    0.06659
  8 Pd   -0.02871   -0.06951    0.00080
  9 Pd   -0.04427    0.01041   -0.03067
 10 Pd    0.00570   -0.06002   -0.04192
 11 Pd    0.03043    0.00105   -0.08209
 12 Pd    0.02389    0.04000   -0.00211
 13 Pd   -0.01182   -0.01025    0.03282
 14 Pd   -0.01234   -0.01432    0.02455
 15 Pd    0.01087   -0.00524   -0.02361
 16 Pd    0.00545    0.00309    0.01127
 17 Pd    0.02498   -0.00553    0.01881
 18 Pd   -0.00367   -0.02965    0.01243
 19 Pd   -0.02901   -0.00500    0.08646
 20 Au    0.02948    0.02360    0.00948
 21 Pd    0.04394   -0.03632    0.06466
 22 Pd    0.03305    0.03670    0.04879
 23 Au    0.02789    0.03312    0.00646
 24 Au   -0.00762   -0.01880    0.03904
 25 Pd    0.03014    0.00583   -0.01125
 26 Pd   -0.01574   -0.02180    0.05328
 27 Pd   -0.03257   -0.02924   -0.00300
 28 Au   -0.00873   -0.00312    0.01649
 29 Au   -0.00538    0.02172    0.03386
 30 Pd    0.02584    0.06758    0.06810
 31 Pd   -0.00546    0.01272   -0.03398
 32 Pd   -0.00441    0.02881   -0.00891
 33 Pd    0.00788    0.00078   -0.00367
 34 Pd   -0.00791    0.03545   -0.02830
 35 Pd    0.01318   -0.01303   -0.00850
 36 Pd    0.03151    0.01355    0.03709
 37 Pd   -0.02435    0.04464   -0.03508
 38 Pd    0.03010    0.02752    0.00555
 39 Pd    0.05038    0.00365   -0.02160
 40 Au   -0.00225   -0.01676   -0.03803
 41 Pd   -0.01909   -0.00047    0.02090
 42 Pd   -0.00387   -0.01663   -0.03310
 43 Au   -0.00703    0.02484    0.01971
 44 Pd    0.01390   -0.02872   -0.00670
 45 Pd   -0.01618    0.00948   -0.02396
 46 Pd    0.00661   -0.00933   -0.02785
 47 Au   -0.02993    0.00553   -0.03258
 48 Pd   -0.00391   -0.02370   -0.04475
 49 Au   -0.00831   -0.01174   -0.09391
 50 Pd    0.00215   -0.01466   -0.04788
 51 Pd    0.04912   -0.03620    0.05209
 52 Pd   -0.00465   -0.00168   -0.01251
 53 Pd   -0.06195   -0.01866    0.08807
 54 Pd   -0.04565    0.00124   -0.06255
 55 Pd   -0.05655    0.02248   -0.01294
 56 Au    0.00538   -0.03657    0.03700
 57 Pd   -0.00568    0.02135    0.03221
 58 Au    0.02436   -0.02561    0.06518
 59 Au   -0.00645    0.01920    0.04621
 60 Pd   -0.01949    0.06331    0.05329
 61 Pd    0.02099    0.00367   -0.01057
 62 Pd   -0.02400    0.00622    0.00149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703697    0.014759   10.005947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117995    2.436841   10.000284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530897   -0.009031   10.014649    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960446    2.452572    9.891198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362907    3.268433   12.328521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960896    0.827713   12.310965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545634    3.283763   12.300174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126628    0.835299   12.316016    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555086    1.647761   14.599407    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957903    4.070316   14.654491    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368346    1.648068   14.593372    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761558    4.067841   14.690593    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193493    4.898265   16.924234    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797442    2.434352   16.907519    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.984992    2.459810   16.881249    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546592    4.926891   10.017560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955326    7.369718    9.998789    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357119    4.925671   10.000262    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790719    7.399255    9.976493    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.237843    8.203604   12.300251    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.801064    5.729277   12.317884    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362748    8.193835   12.279339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940818    5.729817   12.342258    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.364936    6.460867   14.765667    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.812600    9.009366   14.632985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.236033    6.545048   14.639785    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634486    9.020084   14.635422    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387347    0.033614   16.951269    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.653589    7.358979   17.066876    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.560246    0.035666   17.103972    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807125    7.380473   16.972303    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385334   -0.014654   10.026568    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796379    2.438802   10.013526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868381    0.002301   10.027818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289041    2.428311    9.999942    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.716687    3.280243   12.289757    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285896    0.832864   12.315814    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210166    3.261899   12.295093    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793146    0.823808   12.315256    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200406    1.649857   14.611421    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632435    4.089163   14.608703    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712881    1.646800   14.629741    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.148139    4.091474   14.601863    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.555647    4.916455   17.024643    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120042    2.475669   16.920977    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703578    4.898541   16.942105    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257506    2.467413   16.952454    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.206578    4.906125    9.845437    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636802    7.400064    9.990975    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.727168    4.914042    9.867385    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127842    7.388711   10.005377    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532155    8.179745   12.289470    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117636    5.731652   12.304132    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052388    8.188189   12.309980    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662354    5.742662   12.276737    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054105    6.549229   14.626040    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.452756    9.007966   14.631357    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.524496    6.514550   14.623104    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.960029    9.010036   14.632717    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.676116    0.023208   17.138654    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.911773    7.412637   16.976009    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.839420    0.025334   16.982561    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129950    7.375958   16.955891    ( 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 17:28:42  -182.161442  -2.55
iter:   2 17:31:23  -183.055421  -2.85  -2.50
iter:   3 17:34:03  -182.105207  -3.12  -2.27
iter:   4 17:36:47  -181.790399  -4.00  -2.58
iter:   5 17:39:29  -181.784701c -4.46  -3.13
iter:   6 17:42:07  -181.779739c -4.71  -3.21
iter:   7 17:44:39  -181.777206c -4.79  -3.33
iter:   8 17:47:09  -181.776907c -5.33  -3.46
iter:   9 17:49:50  -181.778059c -5.58  -3.53
iter:  10 17:52:28  -181.777162c -5.57  -3.44
iter:  11 17:55:06  -181.776020c -5.47  -3.58
iter:  12 17:57:46  -181.775579c -5.96  -3.85
iter:  13 18:00:22  -181.775562c -6.27  -3.91
iter:  14 18:02:54  -181.775606c -6.52  -3.99
iter:  15 18:05:38  -181.775392c -6.44  -4.04c
iter:  16 18:08:15  -181.775489c -6.59  -3.92
iter:  17 18:10:52  -181.775215c -6.75  -4.13c
iter:  18 18:13:26  -181.775194c -7.09  -4.32c
iter:  19 18:16:05  -181.775149c -7.23  -4.38c
iter:  20 18:18:48  -181.775175c -7.15  -4.45c
iter:  21 18:21:33  -181.775073c -7.22  -4.54c
iter:  22 18:24:20  -181.775201c -7.55c -4.38c

Converged after 22 iterations.

Dipole moment: (-29.568411, -1.478933, 0.035924) |e|*Ang

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

Kinetic:       -334.667254
Potential:      +62.291442
External:        +0.000000
XC:             +96.854475
Entropy (-ST):   -3.508003
Local:           -4.499863
--------------------------
Free energy:   -183.529203
Extrapolated:  -181.775201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52933    1.47089
  0   470     -0.51539    1.41489
  0   471     -0.49237    1.31529
  0   472     -0.46615    1.19288

  1   469     -0.45898    1.15814
  1   470     -0.44520    1.09033
  1   471     -0.43574    1.04325
  1   472     -0.42886    1.00888


Fermi level: -0.42709

No gap

Forces in eV/Ang:
  0 Pd    0.00508   -0.03432    0.06004
  1 Pd    0.00592    0.01572   -0.02689
  2 Pd   -0.00369   -0.01217   -0.00236
  3 Au    0.00339    0.01659   -0.00578
  4 Pd    0.00264    0.01387   -0.01847
  5 Pd   -0.02668   -0.04903   -0.00072
  6 Pd   -0.00775   -0.02644    0.01126
  7 Pd   -0.03353   -0.04135    0.01089
  8 Pd   -0.00537   -0.02627   -0.00250
  9 Pd    0.01105    0.00258   -0.04901
 10 Pd    0.00086    0.00162    0.00086
 11 Pd    0.01120   -0.00843   -0.09363
 12 Pd    0.03602    0.04145   -0.02035
 13 Pd   -0.00853    0.01197   -0.01044
 14 Pd   -0.02727   -0.01709    0.03026
 15 Pd    0.01784    0.00630   -0.02091
 16 Pd    0.01011    0.00371    0.05029
 17 Pd    0.01592    0.00416    0.00757
 18 Pd    0.00089   -0.01718    0.04225
 19 Pd   -0.01738    0.01838    0.04538
 20 Au    0.00700    0.03286    0.00907
 21 Pd    0.03850    0.00698    0.02631
 22 Pd    0.00432    0.02436   -0.00908
 23 Au    0.03473    0.00187   -0.00262
 24 Au    0.03364   -0.01711    0.02488
 25 Pd   -0.00487   -0.01228    0.00058
 26 Pd   -0.01077   -0.00861    0.01258
 27 Pd   -0.02761   -0.04030    0.00343
 28 Au   -0.02254   -0.00462   -0.02041
 29 Au   -0.00010    0.01279   -0.01204
 30 Pd    0.01208    0.03448    0.06757
 31 Pd    0.00313   -0.00606   -0.01553
 32 Pd    0.00389    0.01952   -0.03422
 33 Pd    0.00287   -0.00134    0.02066
 34 Pd   -0.01029    0.02796   -0.01591
 35 Pd    0.01483   -0.04078   -0.00275
 36 Pd    0.02267   -0.00448   -0.00120
 37 Pd    0.00729   -0.01054   -0.02716
 38 Pd    0.03638   -0.00440   -0.02369
 39 Pd    0.01909   -0.00284    0.00280
 40 Au    0.01519    0.00374   -0.03290
 41 Pd   -0.01822    0.03286   -0.00744
 42 Pd   -0.03443   -0.01591   -0.02527
 43 Au   -0.02097    0.02065   -0.03782
 44 Pd    0.01689   -0.00656    0.01653
 45 Pd   -0.01140    0.01374   -0.03621
 46 Pd    0.01612    0.00083   -0.03485
 47 Au   -0.02093    0.00815    0.00911
 48 Pd   -0.00295   -0.00196   -0.01097
 49 Au   -0.00755   -0.00611   -0.02939
 50 Pd   -0.00846   -0.00432    0.00122
 51 Pd    0.02573   -0.00801    0.02476
 52 Pd    0.00936    0.01510    0.00166
 53 Pd   -0.04482   -0.00111    0.01732
 54 Pd   -0.02245    0.01065   -0.01214
 55 Pd   -0.03237   -0.02135   -0.04465
 56 Au    0.03140   -0.00384    0.01328
 57 Pd   -0.01409    0.01750    0.03724
 58 Au   -0.04560    0.00650    0.02281
 59 Au    0.00121    0.03130   -0.00036
 60 Pd    0.02372   -0.00228    0.05596
 61 Pd    0.01359    0.00958   -0.02161
 62 Pd   -0.03947   -0.00714    0.01815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704235    0.011285   10.012552    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119214    2.438488    9.995699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530539   -0.009944   10.014196    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961126    2.454279    9.884020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362013    3.271216   12.323935    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957495    0.823259   12.308029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546763    3.280683   12.298020    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122555    0.830215   12.318858    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553857    1.641576   14.598910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956625    4.069701   14.649632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368434    1.645695   14.589734    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762766    4.065859   14.679848    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196926    4.903202   16.920535    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796055    2.434140   16.905434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.982998    2.458164   16.881427    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549007    4.927648   10.015637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956559    7.370060   10.003800    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359003    4.926476   10.002464    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790826    7.397064    9.980142    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235517    8.205077   12.306546    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.803495    5.732978   12.318888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367747    8.192252   12.285150    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.943110    5.733370   12.344961    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.369258    6.460248   14.772031    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.814270    9.006651   14.641630    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.237149    6.544156   14.640540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631669    9.018624   14.642022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383415    0.029439   16.951284    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.651757    7.359043   17.070246    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.559628    0.038186   17.109974    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810251    7.388993   16.982481    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385637   -0.015163   10.025565    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796228    2.441225   10.010165    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869306    0.002258   10.031269    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288111    2.431813    9.996991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.718883    3.277488   12.285782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289385    0.832856   12.317554    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210082    3.264035   12.288732    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797581    0.823186   12.313235    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203449    1.648784   14.609977    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.634195    4.089273   14.601770    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710951    1.648197   14.631468    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.145469    4.089609   14.597908    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.553740    4.919413   17.024423    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122335    2.474845   16.920106    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702285    4.899447   16.935831    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258162    2.467767   16.947485    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.203711    4.907215    9.838533    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636415    7.399313    9.987721    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.726284    4.913150    9.855089    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126979    7.388294   10.004284    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535490    8.177972   12.293787    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116948    5.732619   12.301209    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046795    8.187729   12.313753    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.659367    5.742280   12.268075    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048485    6.547169   14.622116    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.457103    9.006580   14.633498    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.522410    6.515901   14.628848    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958369    9.009289   14.638682    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.676087    0.027671   17.147530    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.911063    7.417686   16.984975    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.840346    0.027725   16.980828    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124953    7.375553   16.957694    ( 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 18:28:21  -181.944139  -3.04
iter:   2 18:31:04  -182.549292  -3.18  -2.70
iter:   3 18:33:48  -181.873363  -3.48  -2.39
iter:   4 18:36:34  -181.791274  -4.36  -2.84
iter:   5 18:39:32  -181.787278c -4.97  -3.31
iter:   6 18:42:13  -181.785871c -5.16  -3.45
iter:   7 18:45:09  -181.784810c -5.19  -3.56
iter:   8 18:47:51  -181.784826c -5.74  -3.71
iter:   9 18:50:35  -181.784474c -6.06  -3.79
iter:  10 18:53:13  -181.785616c -6.08  -3.80
iter:  11 18:55:52  -181.784323c -6.06  -3.74
iter:  12 18:58:31  -181.784335c -6.46  -4.07c
iter:  13 19:01:13  -181.784190c -6.82  -4.14c
iter:  14 19:03:50  -181.784237c -7.09  -4.20c
iter:  15 19:06:26  -181.784050c -7.02  -4.26c
iter:  16 19:09:15  -181.784401c -6.94  -4.25c
iter:  17 19:11:55  -181.784072c -7.05  -4.17c
iter:  18 19:14:34  -181.784093c -7.45c -4.49c

Converged after 18 iterations.

Dipole moment: (-30.311117, -1.793525, 0.036142) |e|*Ang

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

Kinetic:       -335.759146
Potential:      +63.203608
External:        +0.000000
XC:             +97.019444
Entropy (-ST):   -3.504143
Local:           -4.495927
--------------------------
Free energy:   -183.536164
Extrapolated:  -181.784093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52943    1.46791
  0   470     -0.51626    1.41494
  0   471     -0.49295    1.31404
  0   472     -0.46828    1.19896

  1   469     -0.46029    1.16032
  1   470     -0.44598    1.08992
  1   471     -0.43553    1.03789
  1   472     -0.42962    1.00833


Fermi level: -0.42795

No gap

Forces in eV/Ang:
  0 Pd    0.00003   -0.01651    0.03793
  1 Pd    0.00415   -0.00047   -0.00104
  2 Pd   -0.00369   -0.00621    0.00346
  3 Au    0.00023   -0.00289    0.02250
  4 Pd    0.00126   -0.02499   -0.00921
  5 Pd    0.00474   -0.01778    0.00821
  6 Pd   -0.01538   -0.02384    0.01144
  7 Pd   -0.00968   -0.01160    0.00279
  8 Pd    0.00497    0.01561   -0.00378
  9 Pd    0.01498   -0.00197   -0.03052
 10 Pd   -0.00013    0.01195    0.01039
 11 Pd    0.01462   -0.02072   -0.05298
 12 Pd    0.02207    0.00733   -0.03101
 13 Pd   -0.00740    0.02498   -0.03144
 14 Pd   -0.01492    0.00029    0.00922
 15 Pd    0.00423    0.01131   -0.00295
 16 Pd    0.00251    0.00782    0.03957
 17 Pd    0.00566    0.00689   -0.00016
 18 Pd    0.00612   -0.00303    0.02734
 19 Pd    0.00507    0.01647    0.01609
 20 Au   -0.00266    0.00364    0.00383
 21 Pd    0.00744    0.02202    0.04554
 22 Pd   -0.01952    0.00321   -0.00391
 23 Au   -0.00311   -0.00122    0.01702
 24 Au   -0.00859    0.00507    0.01923
 25 Pd   -0.01574   -0.02033    0.01115
 26 Pd    0.03099    0.00176   -0.01163
 27 Pd   -0.00422   -0.01563   -0.00062
 28 Au   -0.01453   -0.00735   -0.02169
 29 Au    0.00300    0.01271   -0.01148
 30 Pd   -0.00642    0.00404    0.05183
 31 Pd    0.00548   -0.00322   -0.00017
 32 Pd    0.00005   -0.00006   -0.02925
 33 Pd    0.00329   -0.00473    0.01412
 34 Pd   -0.00163    0.00525   -0.00697
 35 Pd    0.01595   -0.02375   -0.02039
 36 Pd    0.00071   -0.00715   -0.00551
 37 Pd    0.01215   -0.03228   -0.01706
 38 Pd    0.00437   -0.00747   -0.01436
 39 Pd   -0.01105    0.01832   -0.00098
 40 Au   -0.01373   -0.00123   -0.02118
 41 Pd    0.00274    0.00574   -0.01419
 42 Pd   -0.00281   -0.01205   -0.02010
 43 Au   -0.01070   -0.00054   -0.05325
 44 Pd    0.01285    0.01758    0.01852
 45 Pd   -0.01079    0.00584   -0.02311
 46 Pd    0.00406    0.02401   -0.02325
 47 Au   -0.00562    0.00997    0.01992
 48 Pd   -0.00255    0.00620    0.00850
 49 Au    0.00175    0.00070    0.01617
 50 Pd   -0.00503    0.00185    0.02620
 51 Pd   -0.00431    0.00329    0.01023
 52 Pd    0.01182    0.00472    0.00315
 53 Pd   -0.00571    0.01264   -0.00290
 54 Pd    0.00490    0.00409   -0.00350
 55 Pd    0.00515   -0.00041   -0.04431
 56 Au   -0.03169    0.00449   -0.00897
 57 Pd    0.00210   -0.00693    0.01677
 58 Au    0.00698    0.00011    0.00490
 59 Au   -0.00214    0.02425   -0.01754
 60 Pd    0.03260   -0.02408    0.03289
 61 Pd   -0.00184    0.01262    0.00059
 62 Pd   -0.03067   -0.00465    0.01748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704410    0.007179   10.020283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120465    2.439645    9.993177    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530105   -0.010902   10.013887    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961476    2.454742    9.885214    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362156    3.269320   12.320225    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956601    0.818709   12.308020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545145    3.276053   12.298765    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119363    0.825883   12.321204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553519    1.640275   14.598686    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957988    4.069807   14.642900    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368545    1.645682   14.589791    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765755    4.062938   14.666529    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201793    4.906762   16.915265    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794309    2.437743   16.901263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.979695    2.457414   16.883934    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550483    4.929239   10.014006    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957524    7.371363   10.011256    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.361050    4.927545   10.003463    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791727    7.395123    9.985662    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234638    8.207759   12.312673    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.804188    5.735118   12.320226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371351    8.194236   12.295115    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941983    5.735577   12.345800    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.371074    6.460940   14.774946    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.813916    9.006162   14.647890    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.235149    6.541378   14.642029    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634258    9.017994   14.643427    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380839    0.024955   16.951278    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.648654    7.358204   17.067216    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.559456    0.040661   17.108970    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810710    7.393433   16.994099    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.386347   -0.015442   10.024428    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796097    2.442675   10.004524    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870148    0.001561   10.034031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287359    2.434706    9.994487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721826    3.273143   12.281788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291003    0.831728   12.318072    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211549    3.261102   12.283757    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800191    0.822108   12.310593    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203898    1.650410   14.609257    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633305    4.088901   14.595775    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.710247    1.649508   14.630402    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143431    4.087070   14.593618    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.551277    4.920723   17.016194    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125152    2.476445   16.922655    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700114    4.900930   16.930052    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.259409    2.471029   16.942045    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.201720    4.909179    9.840313    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635902    7.399176    9.987215    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.725735    4.912849    9.853394    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.125791    7.387991   10.006883    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536754    8.177653   12.298167    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118216    5.733575   12.300531    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043309    8.189186   12.315749    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.658118    5.742445   12.264077    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046537    6.546533   14.614388    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.455341    9.006291   14.633361    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.522072    6.516436   14.633797    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958311    9.008844   14.642208    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.676059    0.032727   17.146612    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.915707    7.416362   16.993296    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.840991    0.030086   16.979582    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.118396    7.374764   16.960740    ( 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 19:18:30  -181.853883  -3.17
iter:   2 19:21:27  -182.008099  -3.58  -2.91
iter:   3 19:24:17  -181.870982c -3.82  -2.63
iter:   4 19:27:07  -181.792924c -4.61  -2.86
iter:   5 19:29:58  -181.791209c -5.16  -3.44
iter:   6 19:32:53  -181.790793c -5.38  -3.54
iter:   7 19:35:52  -181.790309c -5.40  -3.66
iter:   8 19:38:38  -181.790129c -5.76  -3.83
iter:   9 19:41:24  -181.790171c -6.12  -3.94
iter:  10 19:44:13  -181.789854c -6.18  -4.04c
iter:  11 19:47:07  -181.790278c -6.32  -4.04c
iter:  12 19:50:00  -181.789954c -6.62  -4.08c
iter:  13 19:52:52  -181.789898c -6.99  -4.31c
iter:  14 19:55:48  -181.789849c -7.17  -4.41c
iter:  15 19:58:42  -181.789868c -7.28  -4.47c
iter:  16 20:01:35  -181.789772c -7.35  -4.59c
iter:  17 20:04:27  -181.789863c -7.67c -4.60c

Converged after 17 iterations.

Dipole moment: (-30.407839, -1.963008, 0.037430) |e|*Ang

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

Kinetic:       -334.702581
Potential:      +62.295469
External:        +0.000000
XC:             +96.863175
Entropy (-ST):   -3.502306
Local:           -4.494774
--------------------------
Free energy:   -183.541016
Extrapolated:  -181.789863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52775    1.46498
  0   470     -0.51508    1.41387
  0   471     -0.49175    1.31281
  0   472     -0.46865    1.20516

  1   469     -0.45989    1.16289
  1   470     -0.44509    1.09010
  1   471     -0.43368    1.03328
  1   472     -0.42846    1.00719


Fermi level: -0.42702

No gap

Forces in eV/Ang:
  0 Pd    0.00125    0.00329    0.01650
  1 Pd    0.00275   -0.01374    0.00600
  2 Pd   -0.00437   -0.00360    0.01307
  3 Au   -0.00292   -0.00447    0.01950
  4 Pd   -0.00132   -0.02315   -0.01422
  5 Pd    0.01049    0.00993    0.01078
  6 Pd   -0.00311   -0.00451   -0.00787
  7 Pd    0.02107    0.00956   -0.00740
  8 Pd    0.00953    0.02195    0.00037
  9 Pd    0.01278   -0.01209   -0.00920
 10 Pd   -0.00825    0.01356    0.01074
 11 Pd   -0.00022   -0.00312   -0.01093
 12 Pd   -0.00962   -0.01124   -0.02679
 13 Pd   -0.00607    0.01678   -0.03488
 14 Pd    0.00217    0.00958   -0.01699
 15 Pd    0.00026    0.00424    0.00806
 16 Pd    0.00401    0.00057    0.03449
 17 Pd   -0.01025    0.00506    0.00171
 18 Pd    0.00307    0.01175    0.02608
 19 Pd    0.00973   -0.00440   -0.00386
 20 Au   -0.01422   -0.01034   -0.00317
 21 Pd   -0.01210   -0.00071    0.01817
 22 Pd   -0.01114   -0.01625   -0.00694
 23 Au   -0.00509   -0.00980    0.03698
 24 Au    0.00957    0.00097    0.02769
 25 Pd   -0.01811    0.00882    0.00157
 26 Pd   -0.00286    0.00254   -0.01441
 27 Pd    0.01254    0.01203    0.00220
 28 Au   -0.00991    0.00447   -0.01301
 29 Au    0.00053   -0.00201   -0.00068
 30 Pd   -0.01330   -0.00935    0.01524
 31 Pd    0.00139   -0.00202    0.00258
 32 Pd   -0.00117   -0.00789   -0.01975
 33 Pd    0.00398   -0.00251    0.00425
 34 Pd    0.00625   -0.01301   -0.00715
 35 Pd   -0.00284   -0.00111   -0.01312
 36 Pd   -0.01691   -0.00470   -0.00375
 37 Pd    0.01048   -0.02627   -0.01814
 38 Pd   -0.01123    0.00012   -0.00612
 39 Pd   -0.01386   -0.01061   -0.00644
 40 Au    0.00321    0.00291   -0.03133
 41 Pd    0.01052    0.00039   -0.00855
 42 Pd    0.00257   -0.00167   -0.00811
 43 Au   -0.00069   -0.00012   -0.03348
 44 Pd   -0.00491    0.02106    0.00401
 45 Pd    0.00198    0.00334   -0.02223
 46 Pd   -0.00137    0.01721   -0.01042
 47 Au    0.00791    0.00280    0.00408
 48 Pd   -0.00292    0.01215    0.01480
 49 Au    0.00686    0.00431    0.01209
 50 Pd    0.00010    0.00349    0.02717
 51 Pd   -0.01301    0.00855    0.00285
 52 Pd    0.01111   -0.00817    0.00532
 53 Pd    0.01537    0.00451   -0.03310
 54 Pd    0.01165   -0.00052    0.01592
 55 Pd    0.01913   -0.00572   -0.01333
 56 Au   -0.00241    0.00550    0.00795
 57 Pd    0.00247    0.00278   -0.00026
 58 Au   -0.01176    0.00126    0.01859
 59 Au   -0.00655    0.01383   -0.00909
 60 Pd    0.00538   -0.01510    0.00557
 61 Pd   -0.00919   -0.00307   -0.00407
 62 Pd    0.00623    0.00374   -0.00291

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.886    64.886   0.2% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    328.979   328.979   1.2% |
Hamiltonian:                                37.284     0.186   0.0% |
 Atomic:                                     2.967     1.348   0.0% |
  XC Correction:                             1.619     1.619   0.0% |
 Calculate atomic Hamiltonians:             26.190    26.190   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.096     0.096   0.0% |
 XC 3D grid:                                 7.839     7.839   0.0% |
LCAO initialization:                       217.791     0.389   0.0% |
 LCAO eigensolver:                           9.159     0.002   0.0% |
  Calculate projections:                     0.114     0.114   0.0% |
  DenseAtomicCorrection:                     0.104     0.104   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           0.996     0.996   0.0% |
  Potential matrix:                          7.821     7.821   0.0% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             206.003   206.003   0.7% |
 Set positions (LCAO WFS):                   2.240     0.528   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.293     1.293   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.896     0.896   0.0% |
Redistribute:                                0.082     0.082   0.0% |
SCF-cycle:                               26716.665  1358.729   4.9% |-|
 Davidson:                               22637.897  4508.101  16.4% |------|
  Apply H:                                1941.551  1905.971   6.9% |--|
   HMM T:                                   35.580    35.580   0.1% |
  Subspace diag:                          3645.740     0.062   0.0% |
   calc_h_matrix:                         2549.046   676.797   2.5% ||
    Apply H:                              1872.248  1836.051   6.7% |--|
     HMM T:                                 36.197    36.197   0.1% |
   diagonalize:                            115.668   115.668   0.4% |
   rotate_psi:                             980.965   980.965   3.6% ||
  calc. matrices:                         8076.161  4270.031  15.5% |-----|
   Apply H:                               3806.131  3734.494  13.6% |----|
    HMM T:                                  71.637    71.637   0.3% |
  diagonalize:                            2724.651  2724.651   9.9% |---|
  rotate_psi:                             1741.693  1741.693   6.3% |--|
 Density:                                 1712.642     0.013   0.0% |
  Atomic density matrices:                   4.136     4.136   0.0% |
  Mix:                                     684.825   684.825   2.5% ||
  Multipole moments:                         0.196     0.196   0.0% |
  Pseudo density:                         1023.471  1023.458   3.7% ||
   Symmetrize density:                       0.013     0.013   0.0% |
 Hamiltonian:                              925.854     3.863   0.0% |
  Atomic:                                  202.499   165.990   0.6% |
   XC Correction:                           36.509    36.509   0.1% |
  Calculate atomic Hamiltonians:           543.372   543.372   2.0% ||
  Communicate:                               0.339     0.339   0.0% |
  Poisson:                                   2.052     2.052   0.0% |
  XC 3D grid:                              173.730   173.730   0.6% |
 Orthonormalize:                            81.542     0.005   0.0% |
  calc_s_matrix:                            14.421    14.421   0.1% |
  inverse-cholesky:                          2.128     2.128   0.0% |
  projections:                              45.135    45.135   0.2% |
  rotate_psi_s:                             19.853    19.853   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     101.646   101.646   0.4% |
-------------------------------------------------------------------
Total:                                             27468.230 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:05:19 2023
