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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 13:00:37 2023
Arch:   x86_64
Pid:    70716
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: 251.93 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Au     Pd               
                 Pd     Pd    AAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PAu    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    APd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     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 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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 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 Pd     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 Pd     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 Pd    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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Au     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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 13:06:34  -239.971522
iter:   2 13:08:32  -225.282436  -1.29  -1.20
iter:   3 13:10:30  -238.903264  -1.37  -1.26
iter:   4 13:12:35  -210.740806  -1.27  -1.23
iter:   5 13:14:35  -200.352621  -0.77  -1.37
iter:   6 13:16:38  -193.940026  -1.76  -1.68
iter:   7 13:18:52  -189.693452  -2.15  -1.77
iter:   8 13:20:56  -186.877851  -2.09  -1.84
iter:   9 13:23:14  -188.262094  -2.38  -1.96
iter:  10 13:25:17  -185.856759  -2.41  -1.97
iter:  11 13:27:18  -185.621587  -3.18  -2.11
iter:  12 13:29:17  -185.489639c -2.97  -2.15
iter:  13 13:31:25  -185.288308c -2.94  -2.25
iter:  14 13:33:32  -185.171562c -3.21  -2.34
iter:  15 13:35:39  -185.365960c -3.39  -2.50
iter:  16 13:37:43  -185.102471c -3.60  -2.47
iter:  17 13:39:51  -185.057959c -3.86  -2.65
iter:  18 13:42:01  -185.037589c -3.94  -2.82
iter:  19 13:44:11  -185.030347c -4.57  -2.95
iter:  20 13:46:19  -185.022688c -4.64  -3.06
iter:  21 13:48:30  -185.028016c -4.64  -3.14
iter:  22 13:50:40  -185.024232c -4.94  -3.19
iter:  23 13:52:49  -185.018325c -4.98  -3.19
iter:  24 13:55:01  -185.017538c -5.32  -3.40
iter:  25 13:57:12  -185.020473c -5.47  -3.48
iter:  26 13:59:22  -185.017904c -5.81  -3.49
iter:  27 14:01:31  -185.019052c -5.95  -3.59
iter:  28 14:03:44  -185.018253c -5.89  -3.62
iter:  29 14:05:58  -185.018584c -6.29  -3.62
iter:  30 14:08:09  -185.018534c -6.27  -3.73
iter:  31 14:10:20  -185.018998c -6.18  -3.86
iter:  32 14:12:34  -185.018131c -6.48  -3.95
iter:  33 14:14:48  -185.018411c -6.58  -3.97
iter:  34 14:17:03  -185.017980c -6.47  -4.20c
iter:  35 14:19:15  -185.018339c -6.71  -4.35c
iter:  36 14:21:28  -185.018006c -7.27  -4.38c
iter:  37 14:23:41  -185.018014c -7.83c -4.66c

Converged after 37 iterations.

Dipole moment: (-32.075198, 0.969616, -0.007017) |e|*Ang

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

Kinetic:       -310.016925
Potential:      +40.315379
External:        +0.000000
XC:             +90.647342
Entropy (-ST):   -3.483137
Local:           -4.222241
--------------------------
Free energy:   -186.759582
Extrapolated:  -185.018014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43268    1.44825
  0   476     -0.42581    1.42038
  0   477     -0.41319    1.36709
  0   478     -0.39810    1.30010

  1   475     -0.35266    1.08224
  1   476     -0.34276    1.03291
  1   477     -0.33580    0.99809
  1   478     -0.32619    0.95013


Fermi level: -0.33618

No gap

Forces in eV/Ang:
  0 Pd   -0.01593   -0.00597    0.12967
  1 Pd    0.09750   -0.12745    0.09369
  2 Pd    0.02464    0.00141    0.13659
  3 Pd   -0.07844   -0.12865    0.10042
  4 Pd   -0.14880   -0.13299    0.20244
  5 Pd    0.08487   -0.04848   -0.08099
  6 Pd    0.01436    0.06626   -0.09061
  7 Pd    0.01997   -0.08180   -0.28369
  8 Au    0.26264    0.19723   -0.25657
  9 Pd   -0.02423    0.06203   -0.26109
 10 Pd    0.14465   -0.00184   -0.09401
 11 Pd   -0.15371   -0.04624   -0.08461
 12 Pd    0.11148   -0.06245    0.02694
 13 Pd   -0.02919   -0.02988   -0.07895
 14 Au   -0.00000   -0.34988    0.41528
 15 Pd    0.08616    0.04223    0.02944
 16 Pd    0.00266    0.00700    0.05971
 17 Pd   -0.07471    0.12492    0.09734
 18 Au   -0.02066    0.00655   -0.42666
 19 Pd    0.08891    0.11528    0.10059
 20 Pd    0.00984   -0.03961    0.03168
 21 Pd    0.02534    0.23739    0.17884
 22 Pd    0.07631   -0.03368   -0.12113
 23 Pd   -0.11397    0.03741    0.18142
 24 Pd    0.07467   -0.18350   -0.54763
 25 Pd    0.19659   -0.29053   -0.53790
 26 Pd    0.04449    0.07922   -0.21087
 27 Pd    0.19062   -0.19484   -0.27653
 28 Pd   -0.05144    0.11272   -0.05436
 29 Pd    0.06689   -0.08090   -0.04578
 30 Au    0.30829    0.02552    0.63217
 31 Au    0.33396   -0.18146    0.49208
 32 Pd    0.01654   -0.00736    0.11323
 33 Pd   -0.01407   -0.16956   -0.03588
 34 Pd   -0.02361   -0.03595    0.10055
 35 Pd    0.00764   -0.14948   -0.03471
 36 Pd    0.23409   -0.06348   -0.13273
 37 Pd    0.01390   -0.13444   -0.27112
 38 Au   -0.12277   -0.08422   -0.19341
 39 Pd   -0.11338   -0.13532    0.03576
 40 Pd   -0.37513    0.02818   -0.08563
 41 Au   -0.01549    0.27256    0.20063
 42 Au    0.02156    0.20502   -0.22929
 43 Pd    0.18956    0.28697   -0.09860
 44 Pd   -0.14639   -0.19875   -0.03873
 45 Pd    0.01477    0.31526    0.21311
 46 Pd    0.03457   -0.04100    0.01915
 47 Pd   -0.08890    0.17551    0.20644
 48 Pd    0.00965    0.09569   -0.07114
 49 Pd   -0.06960    0.13334    0.07780
 50 Au    0.00950    0.02036   -0.42822
 51 Pd    0.05356    0.12982    0.09086
 52 Pd   -0.07772   -0.03948   -0.08584
 53 Pd    0.12483    0.07259    0.17192
 54 Pd   -0.00700    0.01877    0.04691
 55 Pd   -0.02048    0.31712    0.02599
 56 Pd   -0.00744    0.09973   -0.22884
 57 Pd   -0.32449    0.09187   -0.40427
 58 Pd   -0.10812   -0.30905   -0.39063
 59 Au   -0.11502   -0.18606   -0.75878
 60 Au    0.11368    0.29552    0.88145
 61 Au   -0.11798   -0.33521    0.69325
 62 Au   -0.34248    0.42741    0.67647
 63 Au   -0.31819   -0.19171    0.46212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700679   -0.000597   10.012967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130786    2.444627   10.009369    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542265    0.000141   10.013659    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950721    2.444508   10.010042    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362449    3.263197   12.337077    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967052    0.814276   12.308734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541236    3.283122   12.307772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123033    0.810944   12.288464    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.566064    1.657971   14.608008    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956142    4.101824   14.607556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391794    1.638064   14.624264    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780723    4.090996   14.625204    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226006    4.908499   16.953192    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793175    2.454384   16.942603    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.879756   16.992025    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967181    2.461595   16.953442    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540067    4.915444   10.005971    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951094    7.384608   10.009734    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375263    4.915399    9.957334    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804984    7.383644   10.010059    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215842    8.187279   12.320001    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798628    5.757607   12.334716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384960    8.187872   12.304719    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947168    5.737609   12.334975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384796    6.534642   14.578902    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815753    8.981312   14.579875    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219307    6.560914   14.612578    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652685    8.990880   14.606012    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372185    0.011272   16.945062    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640312    7.364026   16.945920    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.570630    0.002552   17.013715    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.829490    7.353970   16.999706    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378983   -0.000736   10.011323    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794686    2.440416    9.996412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862381   -0.003595   10.010055    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284272    2.442425    9.996529    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725681    3.270148   12.303560    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284897    0.805680   12.289721    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.202582    3.268074   12.297492    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784756    0.805592   12.320408    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.177345    1.641066   14.625102    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632073    4.122876   14.653728    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704428    1.658750   14.610737    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139992    4.124317   14.623805    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525161    4.894869   16.946625    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122513    2.488898   16.971809    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705729    4.910644   16.952413    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274617    2.474923   16.971141    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215824    4.924313    9.992886    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626663    7.385450   10.007780    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703222    4.916780    9.957178    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126393    7.385098   10.009086    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532029    8.187292   12.308249    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133519    5.741127   12.334024    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051687    8.193117   12.321524    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631575    5.765580   12.319432    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051643    6.562965   14.610781    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.438702    9.019551   14.593238    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528988    6.522087   14.594603    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947063    8.991758   14.557788    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713640    0.029552   17.038643    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.946767    7.338595   17.019823    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.830495    0.042741   17.018145    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.089217    7.352945   16.996709    ( 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 14:26:49  -210.225103  -1.22
iter:   2 14:28:59  -261.860662  -0.96  -1.63
iter:   3 14:31:10  -192.540607  -1.67  -1.40
iter:   4 14:33:20  -186.751503  -2.09  -1.97
iter:   5 14:35:31  -186.054570  -2.74  -2.26
iter:   6 14:37:41  -185.919091  -2.90  -2.34
iter:   7 14:39:52  -185.670631c -3.41  -2.38
iter:   8 14:42:00  -185.487840c -3.37  -2.49
iter:   9 14:44:06  -185.446506c -3.69  -2.72
iter:  10 14:46:11  -185.441870c -4.14  -2.87
iter:  11 14:48:18  -185.426941c -4.61  -2.94
iter:  12 14:50:25  -185.428281c -4.81  -3.03
iter:  13 14:52:31  -185.419920c -4.47  -3.07
iter:  14 14:54:37  -185.422286c -4.80  -3.20
iter:  15 14:56:48  -185.420199c -5.11  -3.34
iter:  16 14:58:56  -185.419954c -5.02  -3.34
iter:  17 15:01:09  -185.417269c -5.45  -3.51
iter:  18 15:03:25  -185.417660c -5.37  -3.58
iter:  19 15:06:17  -185.416676c -6.00  -3.73
iter:  20 15:08:56  -185.417241c -5.88  -3.82
iter:  21 15:11:20  -185.416303c -6.24  -3.91
iter:  22 15:13:26  -185.416828c -6.35  -4.00
iter:  23 15:15:34  -185.416456c -6.77  -4.11c
iter:  24 15:17:41  -185.416615c -6.89  -4.20c
iter:  25 15:19:49  -185.416449c -6.92  -4.21c
iter:  26 15:21:58  -185.416653c -7.12  -4.29c
iter:  27 15:24:06  -185.416417c -7.08  -4.29c
iter:  28 15:26:14  -185.416770c -7.30  -4.38c
iter:  29 15:28:23  -185.416587c -7.42c -4.38c

Converged after 29 iterations.

Dipole moment: (-32.469357, -5.097189, -0.032427) |e|*Ang

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

Kinetic:       -330.888970
Potential:      +58.254661
External:        +0.000000
XC:             +93.185077
Entropy (-ST):   -3.502687
Local:           -4.216012
--------------------------
Free energy:   -187.167931
Extrapolated:  -185.416587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43921    1.44698
  0   476     -0.42743    1.39866
  0   477     -0.41689    1.35341
  0   478     -0.40051    1.27978

  1   475     -0.36267    1.09791
  1   476     -0.35290    1.04935
  1   477     -0.34381    1.00393
  1   478     -0.33427    0.95628


Fermi level: -0.34302

No gap

Forces in eV/Ang:
  0 Pd   -0.00081   -0.02766   -0.02267
  1 Pd    0.04390   -0.04175   -0.01106
  2 Pd    0.03631   -0.01934    0.03128
  3 Pd    0.00084   -0.04366    0.05464
  4 Pd   -0.04399    0.03013   -0.07390
  5 Pd    0.01434   -0.05331   -0.03802
  6 Pd    0.00075    0.02878   -0.11817
  7 Pd    0.05713   -0.02901   -0.06610
  8 Au    0.00909   -0.10773    0.07796
  9 Pd    0.07154    0.04820    0.02195
 10 Pd   -0.03422   -0.00200   -0.00311
 11 Pd   -0.04513    0.04004    0.00538
 12 Pd   -0.00599   -0.02796    0.01831
 13 Pd   -0.03642    0.06019   -0.02622
 14 Au    0.00753   -0.03944    0.14176
 15 Pd   -0.00446   -0.00631   -0.03771
 16 Pd    0.00232    0.02628    0.06541
 17 Pd   -0.01051    0.02616    0.06563
 18 Au    0.00490   -0.00732   -0.10348
 19 Pd    0.02743    0.03911    0.04675
 20 Pd    0.06466    0.03959   -0.08845
 21 Pd   -0.00725   -0.04548   -0.13341
 22 Pd    0.04507   -0.04636   -0.24110
 23 Pd    0.04286   -0.03031   -0.18198
 24 Pd   -0.00723   -0.04022    0.17157
 25 Pd    0.03725    0.03710    0.12542
 26 Pd   -0.02188    0.01519    0.06121
 27 Pd   -0.05109    0.02691    0.00406
 28 Pd   -0.02117    0.01445   -0.09996
 29 Pd    0.03284   -0.04169   -0.09373
 30 Au    0.02975    0.05277    0.13677
 31 Au   -0.04239   -0.00703    0.11068
 32 Pd    0.00915   -0.01613    0.03894
 33 Pd   -0.06154   -0.07642   -0.01300
 34 Pd   -0.04096   -0.00930    0.00851
 35 Pd    0.02431   -0.04113   -0.04898
 36 Pd    0.00314    0.12016   -0.10729
 37 Pd   -0.02504    0.04083   -0.13359
 38 Au    0.05024    0.06009   -0.04453
 39 Pd   -0.03054   -0.03517   -0.07149
 40 Pd    0.01570   -0.04041   -0.00497
 41 Au   -0.02620    0.01550   -0.09478
 42 Au   -0.00536   -0.08678    0.11809
 43 Pd   -0.00489    0.04141   -0.03994
 44 Pd   -0.02275   -0.07375   -0.05338
 45 Pd    0.03204    0.07596   -0.00447
 46 Pd    0.02002   -0.02529    0.02096
 47 Pd   -0.01539    0.04537    0.04703
 48 Pd   -0.00791    0.05470    0.00775
 49 Pd   -0.00123    0.07969    0.04108
 50 Au    0.00628    0.03096   -0.15655
 51 Pd   -0.01885    0.03258    0.06805
 52 Pd   -0.11234   -0.05396   -0.16609
 53 Pd   -0.08564   -0.00884   -0.15359
 54 Pd   -0.00711   -0.02573   -0.12559
 55 Pd    0.06144   -0.02091   -0.11522
 56 Pd    0.06233    0.06033   -0.01038
 57 Pd    0.02529   -0.05742    0.09655
 58 Pd   -0.01676    0.08735    0.17008
 59 Au   -0.03733   -0.02162    0.35368
 60 Au   -0.02859   -0.02921    0.15568
 61 Au   -0.01786    0.06488    0.08586
 62 Au    0.04395   -0.09043    0.14297
 63 Au    0.00797    0.03443    0.10573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700421   -0.003455   10.012121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136301    2.438996   10.009294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546203   -0.001796   10.018335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949934    2.438670   10.016674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356355    3.264760   12.331868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969443    0.808356   12.303996    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541471    3.286764   12.294837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129022    0.807106   12.278638    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.569902    1.649290   14.613024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963093    4.107379   14.606868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389948    1.637842   14.622906    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774458    4.094523   14.624807    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226641    4.904983   16.955340    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789175    2.460127   16.939079    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378089    4.871885   17.010951    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967689    2.461427   16.949964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540331    4.918175   10.013236    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949203    7.388637   10.017440    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375528    4.914733    9.942146    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808742    7.388873   10.015895    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222478    8.190834   12.311426    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798179    5.755656   12.323238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390357    8.182818   12.279037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950226    5.734965   12.318624    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384897    6.528542   14.590131    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.821698    8.981826   14.586555    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217594    6.563327   14.616412    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649648    8.991430   14.603348    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369476    0.013983   16.934368    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644370    7.358919   16.935950    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.577060    0.008162   17.034547    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.828924    7.351243   17.016348    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380091   -0.002446   10.016512    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788319    2.430818    9.994702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857985   -0.004933   10.012032    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286810    2.436611    9.991199    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.728600    3.281571   12.291255    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282524    0.808306   12.273222    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.206288    3.273203   12.290847    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780413    0.800538   12.313590    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.174760    1.637300   14.623648    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629257    4.127470   14.646392    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704126    1.652270   14.620107    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141606    4.131688   14.618678    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521238    4.885215   16.940806    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125911    2.500071   16.973727    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708134    4.907636   16.954742    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272075    2.481454   16.978184    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215133    4.930899    9.992877    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625765    7.394976   10.012791    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703962    4.920132    9.936617    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125085    7.389829   10.016965    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.519826    8.181406   12.290530    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126263    5.741042   12.320433    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050892    8.190729   12.309369    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637549    5.766995   12.308092    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057851    6.570163   14.607189    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.437647    9.014778   14.598489    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526094    6.527468   14.607427    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942016    8.987508   14.585050    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712019    0.029889   17.064156    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.943653    7.341417   17.036196    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.831123    0.038366   17.040096    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.086484    7.354289   17.012518    ( 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 15:31:29  -189.628645  -2.22
iter:   2 15:33:44  -208.868316  -1.65  -2.01
iter:   3 15:36:10  -187.156399  -2.19  -1.69
iter:   4 15:38:23  -185.660758  -2.81  -2.30
iter:   5 15:40:32  -185.534238  -3.55  -2.77
iter:   6 15:42:41  -185.496245c -3.85  -2.91
iter:   7 15:44:50  -185.483426c -4.56  -3.00
iter:   8 15:46:59  -185.475179c -4.46  -3.15
iter:   9 15:49:08  -185.480502c -4.89  -3.30
iter:  10 15:51:17  -185.471242c -5.10  -3.22
iter:  11 15:53:26  -185.472616c -5.65  -3.48
iter:  12 15:55:34  -185.471149c -5.81  -3.50
iter:  13 15:57:44  -185.470475c -5.41  -3.61
iter:  14 15:59:53  -185.470499c -5.95  -3.68
iter:  15 16:02:02  -185.470597c -6.25  -3.77
iter:  16 16:04:11  -185.470162c -6.22  -3.84
iter:  17 16:06:19  -185.470506c -6.24  -3.72
iter:  18 16:08:28  -185.469891c -6.32  -3.99
iter:  19 16:10:37  -185.469921c -6.57  -3.95
iter:  20 16:12:47  -185.469993c -6.48  -4.10c
iter:  21 16:14:56  -185.470175c -6.77  -4.32c
iter:  22 16:17:06  -185.469971c -7.32  -4.43c
iter:  23 16:19:16  -185.470254c -7.16  -4.43c
iter:  24 16:21:27  -185.470091c -7.78c -4.56c

Converged after 24 iterations.

Dipole moment: (-32.590391, -5.314958, -0.039423) |e|*Ang

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

Kinetic:       -334.037503
Potential:      +60.765453
External:        +0.000000
XC:             +93.831534
Entropy (-ST):   -3.507285
Local:           -4.275932
--------------------------
Free energy:   -187.223733
Extrapolated:  -185.470091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44252    1.44239
  0   476     -0.43144    1.39675
  0   477     -0.42224    1.35728
  0   478     -0.40368    1.27380

  1   475     -0.36885    1.10645
  1   476     -0.35905    1.05777
  1   477     -0.34885    1.00685
  1   478     -0.33816    0.95341


Fermi level: -0.34748

No gap

Forces in eV/Ang:
  0 Pd    0.00547   -0.00197   -0.08814
  1 Pd    0.00995   -0.01416   -0.05370
  2 Pd    0.02384   -0.00439   -0.05020
  3 Pd    0.01246   -0.01851   -0.00520
  4 Pd    0.01584    0.01780   -0.06042
  5 Pd   -0.00124   -0.00337    0.02994
  6 Pd   -0.00419   -0.02289    0.02842
  7 Pd   -0.00502    0.01577    0.06383
  8 Au   -0.04565   -0.01006    0.00710
  9 Pd   -0.00294    0.01636   -0.00154
 10 Pd   -0.01427    0.00350   -0.04568
 11 Pd    0.00974    0.01745   -0.01952
 12 Pd   -0.00298   -0.00717    0.01174
 13 Pd    0.00856   -0.00983   -0.00981
 14 Au   -0.01937    0.03919    0.11214
 15 Pd   -0.01112   -0.00518   -0.00738
 16 Pd   -0.00214    0.01984   -0.01982
 17 Pd   -0.00459   -0.00425   -0.03873
 18 Au    0.01467   -0.01322   -0.09458
 19 Pd    0.02483    0.00328   -0.04821
 20 Pd    0.02142   -0.00725    0.02253
 21 Pd   -0.00351   -0.03187   -0.04384
 22 Pd   -0.04509    0.01540    0.08235
 23 Pd    0.02306    0.01511   -0.02905
 24 Pd   -0.02088    0.04423    0.09645
 25 Pd   -0.05202    0.01918    0.10147
 26 Pd   -0.02532   -0.00209    0.00254
 27 Pd   -0.03642    0.01559   -0.00116
 28 Pd    0.01464    0.00271   -0.05116
 29 Pd   -0.00571   -0.01672   -0.05344
 30 Au   -0.03825    0.00517    0.09788
 31 Au   -0.03482    0.02140    0.07813
 32 Pd   -0.00098   -0.01006   -0.03982
 33 Pd   -0.02558   -0.01665   -0.01099
 34 Pd   -0.02311    0.00687   -0.06355
 35 Pd    0.01188    0.00734   -0.06777
 36 Pd   -0.00843    0.02418   -0.02215
 37 Pd    0.01402   -0.02858    0.07542
 38 Au    0.00049    0.01110   -0.01378
 39 Pd    0.00596    0.01349    0.01190
 40 Pd    0.04921   -0.03500   -0.00511
 41 Au    0.01006   -0.02427   -0.06647
 42 Au   -0.01004   -0.04468    0.02108
 43 Pd   -0.01854   -0.04326   -0.07622
 44 Pd    0.02421    0.00521   -0.01359
 45 Pd   -0.00132   -0.01643   -0.01398
 46 Pd   -0.00792   -0.00963   -0.00433
 47 Pd   -0.00519   -0.00137    0.00587
 48 Pd    0.00073    0.01722   -0.02849
 49 Pd    0.01190    0.02738   -0.04237
 50 Au   -0.00910    0.01031   -0.14618
 51 Pd   -0.03401   -0.00594   -0.05074
 52 Pd    0.02961   -0.00135    0.08827
 53 Pd   -0.02936   -0.00405   -0.05439
 54 Pd   -0.01085   -0.00566   -0.00821
 55 Pd    0.01986   -0.02131   -0.05522
 56 Pd    0.02778    0.01366   -0.01475
 57 Pd    0.05080   -0.02545    0.05340
 58 Pd    0.02275    0.06593    0.05532
 59 Au    0.02730   -0.00887    0.06154
 60 Au    0.01463   -0.00019    0.11401
 61 Au    0.00699   -0.00049    0.09007
 62 Au    0.01919   -0.01595    0.10265
 63 Au    0.02134    0.01582    0.08906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700967   -0.004810   10.001011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139963    2.434662   10.002739    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550804   -0.003086   10.014163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950973    2.433703   10.018846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355587    3.267201   12.322844    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970457    0.805528   12.305744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541073    3.285448   12.293245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130723    0.807395   12.282126    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.566379    1.645323   14.615038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965288    4.111759   14.605603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387883    1.638195   14.616298    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772837    4.097936   14.621915    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226850    4.902542   16.957730    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788650    2.460970   16.936249    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375919    4.872783   17.033671    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966737    2.460837   16.947795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540169    4.921755   10.013668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947670    7.390016   10.015756    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377428    4.912821    9.923041    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813598    7.391636   10.012307    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227752    8.191142   12.311123    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797641    5.751604   12.313863    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386922    8.182747   12.279351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953963    5.735994   12.309281    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382515    6.531270   14.604949    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817964    8.983556   14.600308    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213866    6.564226   14.617538    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644460    8.993015   14.601331    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370145    0.015707   16.923638    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645396    7.354603   16.925232    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.575604    0.011030   17.056854    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.825323    7.352361   17.034120    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380439   -0.004396   10.013781    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782606    2.424529    9.992545    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853305   -0.004682   10.005027    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289307    2.434869    9.980460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.729365    3.288787   12.283352    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283445    0.805261   12.275683    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207379    3.276301   12.285972    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779167    0.799909   12.312619    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178861    1.631512   14.622182    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629414    4.126981   14.635787    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702804    1.644770   14.625635    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140453    4.129888   14.606746    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522366    4.881589   16.936748    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127081    2.503210   16.973343    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708150    4.905142   16.955136    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270174    2.484307   16.982247    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214992    4.935886    9.989037    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626719    7.402488   10.009559    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703117    4.922778    9.908913    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120437    7.391277   10.013801    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518704    8.178875   12.294733    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120164    5.740720   12.308893    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049190    8.189160   12.303850    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642278    5.765810   12.296850    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063715    6.574944   14.603241    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.442689    9.010016   14.606011    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527546    6.536926   14.618115    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943207    8.984189   14.600878    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713612    0.030909   17.091063    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942990    7.341389   17.056005    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.832736    0.036003   17.063572    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.087168    7.356213   17.031268    ( 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 16:24:36  -186.403892  -2.61
iter:   2 16:26:44  -190.615895  -2.36  -2.33
iter:   3 16:28:52  -185.937582  -2.71  -1.99
iter:   4 16:31:01  -185.541424  -3.68  -2.57
iter:   5 16:33:09  -185.523587c -4.33  -3.01
iter:   6 16:35:17  -185.512314c -4.42  -3.09
iter:   7 16:37:27  -185.506590c -5.02  -3.21
iter:   8 16:39:36  -185.503278c -4.97  -3.35
iter:   9 16:41:46  -185.503522c -5.57  -3.51
iter:  10 16:43:56  -185.502215c -5.57  -3.55
iter:  11 16:46:05  -185.503356c -5.78  -3.58
iter:  12 16:48:14  -185.501881c -5.96  -3.64
iter:  13 16:50:42  -185.501437c -5.95  -3.81
iter:  14 16:52:56  -185.501511c -6.42  -3.88
iter:  15 16:55:04  -185.501463c -6.61  -3.96
iter:  16 16:57:12  -185.501042c -6.62  -4.05c
iter:  17 16:59:20  -185.501481c -6.56  -3.97
iter:  18 17:01:27  -185.501013c -6.84  -4.17c
iter:  19 17:03:31  -185.500979c -7.17  -4.20c
iter:  20 17:05:36  -185.501072c -6.99  -4.30c
iter:  21 17:07:41  -185.501131c -7.16  -4.47c
iter:  22 17:09:47  -185.501026c -7.66c -4.60c

Converged after 22 iterations.

Dipole moment: (-33.796518, -5.494595, -0.042484) |e|*Ang

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

Kinetic:       -340.049335
Potential:      +65.784703
External:        +0.000000
XC:             +94.796243
Entropy (-ST):   -3.500757
Local:           -4.282258
--------------------------
Free energy:   -187.251405
Extrapolated:  -185.501026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44471    1.43719
  0   476     -0.43547    1.39909
  0   477     -0.42731    1.36424
  0   478     -0.40696    1.27290

  1   475     -0.37217    1.10566
  1   476     -0.36216    1.05595
  1   477     -0.35176    1.00403
  1   478     -0.34028    0.94664


Fermi level: -0.35096

No gap

Forces in eV/Ang:
  0 Pd    0.00373    0.00631   -0.02745
  1 Pd   -0.00645    0.00648   -0.03096
  2 Pd   -0.00494    0.01062   -0.03119
  3 Pd    0.00063    0.00562   -0.02458
  4 Pd    0.02080    0.02036   -0.02802
  5 Pd   -0.01053    0.01656    0.02140
  6 Pd    0.00557   -0.01522    0.03122
  7 Pd   -0.03345   -0.00324    0.02788
  8 Au   -0.02356    0.01825    0.02070
  9 Pd   -0.01165    0.01043   -0.00482
 10 Pd    0.01089    0.01832   -0.03908
 11 Pd    0.00255    0.00305    0.00760
 12 Pd   -0.01109    0.00592   -0.02154
 13 Pd    0.01074   -0.01924   -0.02680
 14 Au    0.00000    0.01917    0.04031
 15 Pd    0.00108    0.00019   -0.01155
 16 Pd   -0.00135   -0.00636   -0.03954
 17 Pd    0.00256   -0.00245   -0.03590
 18 Au    0.00497   -0.00202   -0.06059
 19 Pd   -0.00264   -0.00087   -0.03065
 20 Pd   -0.05111   -0.02109    0.04926
 21 Pd   -0.02298    0.02119    0.01101
 22 Pd   -0.00658    0.02029    0.10704
 23 Pd    0.00798    0.01608    0.04250
 24 Pd   -0.00086    0.01848    0.04090
 25 Pd   -0.03624   -0.01314    0.07865
 26 Pd   -0.02597   -0.01290   -0.01834
 27 Pd   -0.01733    0.00548    0.02004
 28 Pd    0.00623   -0.00724   -0.02526
 29 Pd   -0.02112    0.01201   -0.03042
 30 Au   -0.01798   -0.01924    0.04224
 31 Au    0.00384    0.01143    0.04394
 32 Pd   -0.00046    0.00164   -0.04576
 33 Pd    0.01271    0.01583   -0.01454
 34 Pd    0.00733    0.00534   -0.02206
 35 Pd   -0.00113    0.01445   -0.02387
 36 Pd   -0.01598   -0.03539   -0.04776
 37 Pd    0.01654   -0.01933    0.03898
 38 Au   -0.00245   -0.04157   -0.02821
 39 Pd    0.03034    0.00472    0.02776
 40 Pd    0.01436   -0.01692    0.02168
 41 Au    0.01358   -0.01133    0.00006
 42 Au   -0.01680    0.00166    0.01024
 43 Pd   -0.00482   -0.01584   -0.03748
 44 Pd    0.00955    0.03016   -0.01599
 45 Pd   -0.01671   -0.03037   -0.01610
 46 Pd   -0.00185    0.00258   -0.04730
 47 Pd    0.00112   -0.01947   -0.02065
 48 Pd    0.00946   -0.01150   -0.04958
 49 Pd    0.00859   -0.01414   -0.06781
 50 Au   -0.01003   -0.01741   -0.09254
 51 Pd   -0.00752   -0.00862   -0.05721
 52 Pd    0.03795    0.01587    0.08046
 53 Pd    0.02489    0.00617   -0.00819
 54 Pd    0.01848    0.01861    0.04300
 55 Pd   -0.00568   -0.00865   -0.03201
 56 Pd    0.00811   -0.02033   -0.00000
 57 Pd    0.02261    0.01271    0.03076
 58 Pd    0.00901   -0.02028    0.00281
 59 Au    0.03222    0.01514    0.02990
 60 Au    0.00043    0.01707    0.07821
 61 Au    0.00538   -0.00452    0.08212
 62 Au    0.01403    0.02278    0.05261
 63 Au    0.00359   -0.01248    0.05040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701743   -0.005270    9.991427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142206    2.432119    9.994734    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553197   -0.002487   10.008684    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951285    2.430683   10.017792    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356792    3.272229   12.312535    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969870    0.805173   12.308520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541916    3.283530   12.293540    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127804    0.805722   12.285106    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.562114    1.643739   14.621160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966585    4.117170   14.604157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388167    1.641350   14.606564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770563    4.101074   14.621897    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225232    4.901373   16.955809    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788911    2.460025   16.929419    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375271    4.873906   17.056056    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966653    2.460546   16.943771    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539962    4.923086   10.009604    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946863    7.391469   10.011555    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379152    4.911460    9.900007    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816394    7.394338   10.007566    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223570    8.188934   12.316392    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793390    5.752715   12.307881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386160    8.184452   12.288931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957939    5.738223   12.306974    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381378    6.533554   14.622017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812215    8.982375   14.621753    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207351    6.563203   14.616307    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638278    8.994872   14.603098    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370587    0.016064   16.911365    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643600    7.353152   16.912334    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.573985    0.010857   17.079931    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.824123    7.353920   17.054256    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380869   -0.005501   10.006635    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780238    2.421436    9.988645    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851128   -0.004111    9.999018    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291004    2.434696    9.970205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.727865    3.289697   12.267968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285809    0.801685   12.277860    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208720    3.272359   12.277060    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782348    0.798810   12.314580    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.182293    1.624982   14.624771    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630826    4.126284   14.628829    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699316    1.639659   14.632907    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139614    4.128811   14.593803    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523196    4.882010   16.930437    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125889    2.503006   16.971019    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708636    4.903548   16.948116    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268761    2.484327   16.982729    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216289    4.938189    9.979131    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628291    7.406367    9.998452    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701322    4.922065    9.875126    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116774    7.391955   10.005459    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520565    8.178536   12.304116    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119320    5.741562   12.298074    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051328    8.190828   12.304688    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645304    5.764187   12.282972    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069605    6.575881   14.600500    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448389    9.008527   14.616265    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528747    6.539401   14.627519    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947484    8.984015   14.621989    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713751    0.034178   17.123556    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942630    7.341720   17.083225    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.836138    0.037183   17.089233    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.087290    7.355457   17.052631    ( 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 17:12:51  -186.120905  -2.55
iter:   2 17:14:57  -186.504911  -2.67  -2.38
iter:   3 17:17:02  -186.171825c -3.06  -2.36
iter:   4 17:19:08  -185.546415  -3.82  -2.43
iter:   5 17:21:14  -185.535963  -4.46  -3.08
iter:   6 17:23:19  -185.527782c -4.51  -3.16
iter:   7 17:25:55  -185.525503c -5.02  -3.32
iter:   8 17:28:53  -185.524555c -5.37  -3.42
iter:   9 17:32:34  -185.523352c -5.38  -3.49
iter:  10 17:35:42  -185.526637c -5.41  -3.62
iter:  11 17:38:43  -185.523327c -5.82  -3.58
iter:  12 17:41:44  -185.523208c -6.20  -3.73
iter:  13 17:44:44  -185.522787c -6.22  -3.88
iter:  14 17:47:44  -185.522676c -6.31  -3.96
iter:  15 17:50:47  -185.522373c -6.58  -4.10c
iter:  16 17:53:51  -185.522700c -6.84  -4.15c
iter:  17 17:56:56  -185.522274c -7.01  -4.19c
iter:  18 18:00:01  -185.522413c -6.97  -4.20c
iter:  19 18:03:02  -185.522391c -7.20  -4.37c
iter:  20 18:06:03  -185.522412c -7.21  -4.47c
iter:  21 18:09:04  -185.522397c -7.71c -4.56c

Converged after 21 iterations.

Dipole moment: (-34.966949, -5.889830, -0.042073) |e|*Ang

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

Kinetic:       -346.378670
Potential:      +71.031395
External:        +0.000000
XC:             +95.873886
Entropy (-ST):   -3.490821
Local:           -4.303598
--------------------------
Free energy:   -187.267807
Extrapolated:  -185.522397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44855    1.43630
  0   476     -0.43994    1.40082
  0   477     -0.43286    1.37066
  0   478     -0.41051    1.27056

  1   475     -0.37562    1.10265
  1   476     -0.36486    1.04919
  1   477     -0.35444    0.99710
  1   478     -0.34316    0.94078


Fermi level: -0.35502

No gap

Forces in eV/Ang:
  0 Pd    0.00084    0.00320    0.02286
  1 Pd   -0.00875    0.01555   -0.01490
  2 Pd   -0.01718    0.00585    0.01029
  3 Pd   -0.00507    0.01912   -0.02948
  4 Pd    0.02284    0.01711   -0.00762
  5 Pd   -0.01695    0.01196   -0.00649
  6 Pd    0.00612   -0.01295    0.00746
  7 Pd   -0.02158   -0.00760    0.01414
  8 Au   -0.00575    0.01640    0.00013
  9 Pd   -0.00431   -0.01716   -0.00126
 10 Pd    0.00645    0.02172   -0.02603
 11 Pd    0.01144   -0.01497   -0.00856
 12 Pd   -0.00764    0.01316   -0.03467
 13 Pd   -0.00024   -0.01672   -0.02174
 14 Au    0.00452    0.00063   -0.02002
 15 Pd    0.01092    0.00492   -0.01124
 16 Pd    0.00290   -0.01874   -0.03443
 17 Pd    0.00852   -0.00093    0.00138
 18 Au   -0.00598    0.01608   -0.00287
 19 Pd   -0.02275   -0.00231   -0.00088
 20 Pd   -0.03735   -0.00702    0.01745
 21 Pd   -0.01410    0.00934    0.01803
 22 Pd   -0.00568    0.01739    0.07652
 23 Pd   -0.00393    0.01607    0.04114
 24 Pd   -0.00346   -0.00076    0.01467
 25 Pd   -0.00533   -0.00366    0.05237
 26 Pd    0.00042   -0.02335   -0.02735
 27 Pd    0.00232   -0.00174    0.00421
 28 Pd    0.00624   -0.00987    0.00869
 29 Pd   -0.01293    0.01743    0.00075
 30 Au   -0.00067   -0.01234   -0.00439
 31 Au    0.01335   -0.00312    0.01917
 32 Pd   -0.00220    0.00784   -0.01068
 33 Pd    0.02785    0.02564   -0.02428
 34 Pd    0.02315   -0.00349    0.01877
 35 Pd   -0.00959    0.00037   -0.01547
 36 Pd   -0.00733   -0.04534   -0.02746
 37 Pd    0.01342   -0.02336    0.01717
 38 Au   -0.01317   -0.01529    0.00848
 39 Pd    0.01898   -0.00616    0.00264
 40 Pd   -0.00719    0.01479    0.01764
 41 Au   -0.00791   -0.00541   -0.01503
 42 Au    0.00262    0.03451   -0.02633
 43 Pd   -0.00374   -0.01588   -0.01602
 44 Pd    0.00041    0.02523   -0.00554
 45 Pd   -0.01328   -0.02175   -0.00583
 46 Pd   -0.00011    0.01087   -0.05483
 47 Pd    0.00278   -0.01086   -0.01923
 48 Pd    0.00132   -0.02099   -0.04190
 49 Pd    0.00192   -0.02597   -0.03037
 50 Au    0.00627   -0.01390   -0.01873
 51 Pd    0.01630   -0.00560   -0.02194
 52 Pd    0.04457    0.01886    0.04014
 53 Pd    0.03483    0.00459   -0.00526
 54 Pd    0.00109    0.02337    0.03035
 55 Pd   -0.01836    0.00343   -0.01501
 56 Pd   -0.01780   -0.01922   -0.00847
 57 Pd    0.00226    0.01691    0.01681
 58 Pd    0.00742   -0.02890   -0.02058
 59 Au    0.00601    0.00337    0.00387
 60 Au   -0.00111    0.01256    0.04681
 61 Au    0.00232   -0.00134    0.05502
 62 Au   -0.00975    0.01758    0.01303
 63 Au   -0.00650   -0.00754    0.00063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702125   -0.005404    9.990406    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142448    2.432694    9.989612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552396   -0.001915   10.008450    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950852    2.431533   10.014227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359803    3.276534   12.306854    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967609    0.805835   12.308192    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542909    3.281309   12.293301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124906    0.804068   12.287819    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.559734    1.643918   14.623790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967329    4.117135   14.603784    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388416    1.645170   14.599634    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771025    4.100641   14.620331    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223706    4.902329   16.951030    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788516    2.458187   16.924122    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375490    4.874176   17.063152    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967936    2.460997   16.940540    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540317    4.921572   10.004499    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947568    7.392085   10.011106    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.379064    4.913032    9.890485    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814826    7.395396   10.006193    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218799    8.187888   12.319143    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790258    5.753099   12.306186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385052    8.186845   12.299666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959361    5.740846   12.308909    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380152    6.534096   14.632270    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809822    8.982354   14.637698    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205086    6.559935   14.613048    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635777    8.995659   14.603954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371490    0.015115   16.907125    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641815    7.354226   16.906891    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.573433    0.010031   17.089170    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.824589    7.354034   17.065230    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380796   -0.005112   10.003379    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782122    2.422679    9.983883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852761   -0.004504    9.999207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290671    2.434106    9.963521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.726527    3.285860   12.258333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288137    0.797560   12.279990    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207896    3.270404   12.275087    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785315    0.797313   12.314542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.183047    1.624239   14.627614    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629819    4.125309   14.622435    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.698609    1.641215   14.633009    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138578    4.126317   14.586351    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523469    4.884464   16.927062    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124234    2.500982   16.969456    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708913    4.904092   16.939041    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268420    2.483609   16.981132    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216671    4.937037    9.970458    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629096    7.405499    9.991471    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701712    4.920650    9.859027    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117284    7.391806   10.000570    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526030    8.180207   12.311011    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122176    5.742231   12.291455    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051644    8.193994   12.307043    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644768    5.763755   12.274763    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069991    6.574682   14.598065    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451211    9.009215   14.623306    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530182    6.538383   14.630310    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.949196    8.983809   14.633689    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.713544    0.036437   17.142954    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942651    7.342394   17.100860    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.836395    0.038478   17.101739    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.086738    7.354948   17.061402    ( 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 18:13:35  -185.672774  -3.01
iter:   2 18:16:38  -185.739952  -3.35  -2.72
iter:   3 18:19:40  -185.671902c -3.71  -2.74
iter:   4 18:22:43  -185.541073c -4.30  -2.71
iter:   5 18:25:53  -185.534469c -4.93  -3.25
iter:   6 18:28:57  -185.531933c -5.13  -3.44
iter:   7 18:31:59  -185.531006c -5.44  -3.57
iter:   8 18:35:01  -185.530773c -5.79  -3.67
iter:   9 18:37:57  -185.530211c -5.94  -3.74
iter:  10 18:40:32  -185.533682c -5.76  -3.80
iter:  11 18:43:12  -185.530427c -6.01  -3.64
iter:  12 18:46:10  -185.530306c -6.60  -3.98
iter:  13 18:49:01  -185.530319c -6.74  -4.07c
iter:  14 18:52:03  -185.530271c -6.86  -4.14c
iter:  15 18:54:48  -185.530057c -6.96  -4.22c
iter:  16 18:57:37  -185.530472c -6.98  -4.27c
iter:  17 18:59:39  -185.530045c -7.14  -4.20c
iter:  18 19:01:41  -185.530047c -7.01  -4.38c
iter:  19 19:03:55  -185.530091c -7.36  -4.57c
iter:  20 19:06:04  -185.530101c -7.56c -4.65c

Converged after 20 iterations.

Dipole moment: (-35.187131, -6.096453, -0.041262) |e|*Ang

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

Kinetic:       -349.022562
Potential:      +73.199139
External:        +0.000000
XC:             +96.346604
Entropy (-ST):   -3.484938
Local:           -4.310812
--------------------------
Free energy:   -187.272570
Extrapolated:  -185.530101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45092    1.43860
  0   476     -0.44202    1.40198
  0   477     -0.43515    1.37278
  0   478     -0.41193    1.26882

  1   475     -0.37652    1.09822
  1   476     -0.36549    1.04336
  1   477     -0.35533    0.99256
  1   478     -0.34460    0.93899


Fermi level: -0.35682

No gap

Forces in eV/Ang:
  0 Pd    0.00160    0.00162    0.03979
  1 Pd   -0.00810    0.01003   -0.00306
  2 Pd   -0.01587   -0.00019    0.02518
  3 Pd    0.00207    0.01920   -0.02031
  4 Pd    0.00152    0.00022   -0.00591
  5 Pd   -0.00581    0.01544   -0.01737
  6 Pd    0.00819   -0.00170   -0.01354
  7 Pd   -0.00017   -0.00469    0.00597
  8 Au    0.01119    0.00169   -0.00958
  9 Pd   -0.00318   -0.01995   -0.00799
 10 Pd   -0.00160   -0.00331   -0.01319
 11 Pd   -0.00289   -0.00836   -0.00908
 12 Pd    0.00172    0.00561   -0.03465
 13 Pd   -0.00575   -0.00527   -0.00803
 14 Au    0.00368   -0.00395   -0.04180
 15 Pd    0.00585    0.00076   -0.00819
 16 Pd    0.00725   -0.01363   -0.01807
 17 Pd    0.00773   -0.00263    0.02363
 18 Au   -0.00881    0.01605    0.02427
 19 Pd   -0.02359   -0.00434    0.02048
 20 Pd   -0.01810    0.00063    0.00249
 21 Pd   -0.00686    0.00777    0.01271
 22 Pd    0.00953   -0.00228    0.04349
 23 Pd   -0.01049   -0.00095    0.02641
 24 Pd    0.00237   -0.01021   -0.00370
 25 Pd    0.01003   -0.00050    0.01796
 26 Pd    0.00341   -0.00104   -0.01820
 27 Pd    0.01205    0.00007   -0.00704
 28 Pd   -0.00420   -0.00109    0.02124
 29 Pd   -0.00279    0.01160    0.01235
 30 Au    0.00895    0.00205   -0.02203
 31 Au    0.00886   -0.00867    0.00487
 32 Pd    0.00038    0.00826    0.01172
 33 Pd    0.02075    0.02008   -0.01599
 34 Pd    0.01714   -0.00747    0.02959
 35 Pd   -0.01067   -0.00458    0.00177
 36 Pd   -0.00262   -0.01828   -0.01471
 37 Pd   -0.00440    0.00281    0.01129
 38 Au   -0.00124   -0.01115   -0.01335
 39 Pd    0.00276   -0.00179   -0.00756
 40 Pd   -0.00744    0.00564    0.00288
 41 Au    0.00016   -0.00039   -0.01308
 42 Au   -0.00184    0.01284   -0.01921
 43 Pd    0.00342    0.00376   -0.00527
 44 Pd   -0.00623    0.00874   -0.00438
 45 Pd   -0.00258   -0.00389   -0.00201
 46 Pd   -0.00185    0.00754   -0.04819
 47 Pd    0.00269    0.00181   -0.01932
 48 Pd   -0.00203   -0.01850   -0.01676
 49 Pd    0.00007   -0.02098    0.00246
 50 Au    0.00800   -0.00455    0.02057
 51 Pd    0.02093    0.00008    0.01273
 52 Pd    0.00939    0.00644    0.01066
 53 Pd    0.01693    0.00182    0.00516
 54 Pd    0.00294    0.00568    0.00656
 55 Pd   -0.00578    0.00614   -0.01152
 56 Pd   -0.01226   -0.00782   -0.02185
 57 Pd   -0.01160    0.01015   -0.00933
 58 Pd   -0.00572   -0.02295   -0.02316
 59 Au   -0.00306    0.01152    0.01427
 60 Au   -0.00581    0.00758    0.01701
 61 Au   -0.00161    0.00147    0.02897
 62 Au   -0.00859    0.00572   -0.00571
 63 Au   -0.00540   -0.00519   -0.02695

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.963    46.962   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    230.143   230.143   1.0% |
Hamiltonian:                                32.191     0.126   0.0% |
 Atomic:                                     9.018     7.277   0.0% |
  XC Correction:                             1.740     1.740   0.0% |
 Calculate atomic Hamiltonians:             16.943    16.943   0.1% |
 Communicate:                                0.120     0.120   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.921     5.921   0.0% |
LCAO initialization:                       192.367     0.383   0.0% |
 LCAO eigensolver:                           8.659     0.003   0.0% |
  Calculate projections:                     0.115     0.115   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.997     0.997   0.0% |
  Potential matrix:                          7.374     7.374   0.0% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             181.304   181.304   0.8% |
 Set positions (LCAO WFS):                   2.021     0.437   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.161     1.161   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.729     0.729   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               21376.855  1043.042   4.7% |-|
 Davidson:                               18190.084  3765.386  17.1% |------|
  Apply H:                                1470.800  1444.254   6.6% |--|
   HMM T:                                   26.546    26.546   0.1% |
  Subspace diag:                          2878.476     0.044   0.0% |
   calc_h_matrix:                         1976.824   564.951   2.6% ||
    Apply H:                              1411.872  1385.013   6.3% |--|
     HMM T:                                 26.860    26.860   0.1% |
   diagonalize:                             68.208    68.208   0.3% |
   rotate_psi:                             833.401   833.401   3.8% |-|
  calc. matrices:                         6397.300  3513.359  16.0% |-----|
   Apply H:                               2883.941  2831.170  12.9% |----|
    HMM T:                                  52.772    52.772   0.2% |
  diagonalize:                            1974.777  1974.777   9.0% |---|
  rotate_psi:                             1703.344  1703.344   7.8% |--|
 Density:                                 1385.728     0.009   0.0% |
  Atomic density matrices:                   5.033     5.033   0.0% |
  Mix:                                     508.531   508.531   2.3% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                          871.974   871.966   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              693.703     3.220   0.0% |
  Atomic:                                  135.704    93.363   0.4% |
   XC Correction:                           42.341    42.341   0.2% |
  Calculate atomic Hamiltonians:           410.617   410.617   1.9% ||
  Communicate:                               2.996     2.996   0.0% |
  Poisson:                                   1.541     1.541   0.0% |
  XC 3D grid:                              139.625   139.625   0.6% |
 Orthonormalize:                            64.298     0.003   0.0% |
  calc_s_matrix:                            11.287    11.287   0.1% |
  inverse-cholesky:                          1.036     1.036   0.0% |
  projections:                              35.480    35.480   0.2% |
  rotate_psi_s:                             16.491    16.491   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      82.688    82.688   0.4% |
-------------------------------------------------------------------
Total:                                             21961.990 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:06:39 2023
