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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 12:57:35 2023
Arch:   x86_64
Pid:    87866
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 ...

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

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

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: 251.09 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     Pd     Pd               
                 Pd     Pd    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PAu    PAu    Pd                
                                                            
                Au    PPd    APd    PPd    Pd               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au    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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 13:05:13  -239.561422
iter:   2 13:07:56  -223.537945  -1.31  -1.20
iter:   3 13:10:41  -239.831833  -1.30  -1.27
iter:   4 13:13:29  -209.074808  -1.19  -1.24
iter:   5 13:15:52  -199.419440  -0.82  -1.39
iter:   6 13:17:53  -192.007575  -1.83  -1.70
iter:   7 13:19:45  -187.928880  -2.12  -1.78
iter:   8 13:21:38  -186.298606  -2.21  -1.86
iter:   9 13:23:30  -186.344695  -2.15  -1.96
iter:  10 13:25:22  -186.509968c -2.77  -2.06
iter:  11 13:28:12  -185.576859  -3.02  -2.04
iter:  12 13:31:01  -185.256499  -3.24  -2.17
iter:  13 13:33:07  -185.045902  -3.02  -2.27
iter:  14 13:35:11  -184.986292c -3.42  -2.46
iter:  15 13:37:15  -184.992672c -3.68  -2.54
iter:  16 13:39:40  -185.163496c -3.66  -2.59
iter:  17 13:41:46  -184.875193c -3.59  -2.51
iter:  18 13:44:18  -184.858569c -3.75  -2.86
iter:  19 13:47:41  -184.844752c -4.50  -3.06
iter:  20 13:50:29  -184.844068c -5.06  -3.22
iter:  21 13:53:15  -184.843277c -5.36  -3.28
iter:  22 13:56:02  -184.852858c -4.98  -3.30
iter:  23 13:58:48  -184.842593c -5.28  -3.22
iter:  24 14:01:47  -184.842552c -5.65  -3.47
iter:  25 14:04:55  -184.842745c -5.76  -3.55
iter:  26 14:07:18  -184.843117c -5.73  -3.66
iter:  27 14:09:33  -184.842383c -6.14  -3.75
iter:  28 14:11:33  -184.843205c -6.19  -3.84
iter:  29 14:13:33  -184.842461c -6.46  -3.84
iter:  30 14:15:34  -184.842527c -6.60  -3.93
iter:  31 14:17:38  -184.842564c -6.55  -4.08c
iter:  32 14:19:39  -184.842596c -6.92  -4.17c
iter:  33 14:22:08  -184.842352c -7.01  -4.26c
iter:  34 14:24:12  -184.842545c -7.26  -4.27c
iter:  35 14:26:04  -184.842336c -7.38  -4.35c
iter:  36 14:27:55  -184.842377c -7.42c -4.39c

Converged after 36 iterations.

Dipole moment: (-31.853524, 0.757843, -0.001475) |e|*Ang

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

Kinetic:       -311.926931
Potential:      +43.045740
External:        +0.000000
XC:             +89.981114
Entropy (-ST):   -3.456359
Local:           -4.214121
--------------------------
Free energy:   -186.570556
Extrapolated:  -184.842377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44381    1.49024
  0   476     -0.42200    1.40308
  0   477     -0.40787    1.34226
  0   478     -0.39121    1.26673

  1   475     -0.36265    1.12981
  1   476     -0.35439    1.08901
  1   477     -0.33140    0.97431
  1   478     -0.31107    0.87333


Fermi level: -0.33654

No gap

Forces in eV/Ang:
  0 Au    0.10167    0.13322   -0.45478
  1 Pd    0.08127   -0.03020   -0.07383
  2 Pd    0.12218   -0.00310    0.09773
  3 Pd    0.04334   -0.13610    0.10142
  4 Pd   -0.04953    0.04353   -0.25893
  5 Pd    0.02602   -0.08722   -0.28651
  6 Pd    0.15456   -0.01823    0.03456
  7 Pd    0.11860   -0.04962   -0.10143
  8 Au   -0.10113    0.20267    0.03564
  9 Pd   -0.31125    0.21502   -0.22877
 10 Au   -0.31777   -0.30938   -0.25582
 11 Au    0.15281    0.52675   -0.46198
 12 Pd    0.27929    0.19094    0.09449
 13 Au   -0.01393    0.00217    1.03544
 14 Au   -0.13071    0.08823    0.66559
 15 Pd   -0.20834   -0.01985    0.20960
 16 Au   -0.08441   -0.14715   -0.46735
 17 Au   -0.00474    0.00117   -0.46571
 18 Pd    0.21625   -0.09967    0.08068
 19 Pd    0.20902   -0.10137    0.07414
 20 Pd    0.10197   -0.08467   -0.09488
 21 Pd    0.04058    0.04626   -0.12602
 22 Pd    0.04807   -0.11335    0.18007
 23 Pd    0.09941   -0.05847    0.34663
 24 Pd   -0.05117    0.05870   -0.33174
 25 Au   -0.09179   -0.19569   -0.00793
 26 Pd    0.20242    0.00388   -0.10331
 27 Pd    0.15636   -0.29504   -0.09312
 28 Pd   -0.26432   -0.11362    0.12437
 29 Pd   -0.11132   -0.01756   -0.10231
 30 Pd    0.07493   -0.07094    0.14922
 31 Pd    0.19349    0.04652    0.06686
 32 Pd    0.01115   -0.01847    0.12765
 33 Pd    0.00996   -0.00199    0.15308
 34 Pd   -0.20245    0.12104    0.06698
 35 Pd   -0.12715    0.06125   -0.03049
 36 Au   -0.02980    0.02906    0.00808
 37 Pd   -0.14230   -0.08912    0.02527
 38 Pd   -0.08172    0.05536   -0.27425
 39 Pd   -0.00195   -0.10182   -0.27473
 40 Au    0.50752   -0.13299   -0.42915
 41 Pd    0.23027    0.21755    0.05060
 42 Pd   -0.06029    0.10387    0.06662
 43 Pd   -0.02186    0.15583    0.05246
 44 Pd   -0.12166   -0.21464   -0.04556
 45 Pd   -0.09192    0.08407    0.00249
 46 Pd   -0.08015   -0.11991   -0.13317
 47 Pd    0.29832    0.14466    0.09015
 48 Pd   -0.02850    0.03790    0.11564
 49 Pd    0.02079   -0.00987    0.12781
 50 Pd   -0.13350    0.09809   -0.03035
 51 Pd   -0.21965    0.11023    0.07558
 52 Pd   -0.12381    0.06485    0.25951
 53 Pd   -0.05780    0.19923    0.23189
 54 Pd   -0.02120   -0.02374    0.03944
 55 Pd   -0.07494    0.16870    0.02998
 56 Pd   -0.11767   -0.03779   -0.19582
 57 Pd   -0.14228   -0.25787   -0.41034
 58 Pd   -0.03079   -0.15340   -0.43495
 59 Pd    0.03864   -0.06951   -0.40178
 60 Pd    0.11368    0.12570    0.08229
 61 Au    0.19155   -0.01847    0.49323
 62 Au    0.11870    0.02780    0.69215
 63 Au   -0.32184   -0.16263    0.43834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712438    0.013322    9.954522    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129163    2.454352    9.992617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552019   -0.000310   10.009773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962899    2.443762   10.010142    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372377    3.280849   12.290940    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961167    0.810403   12.288182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555257    3.274673   12.320289    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132896    0.814162   12.306690    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529688    1.658515   14.637229    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.927440    4.117122   14.610789    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.345553    1.607310   14.608084    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.811375    4.148295   14.587467    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242787    4.933838   16.959946    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794701    2.457589   17.054042    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364258    4.923568   17.017057    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937731    2.455387   16.971458    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.531359    4.900029    9.953265    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958091    7.372233    9.953429    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398954    4.904777   10.008068    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816995    7.361979   10.007414    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225055    8.182773   12.307345    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800152    5.738494   12.304230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382136    8.179905   12.334839    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968506    5.728021   12.351496    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372212    6.558862   14.600491    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.786915    8.990795   14.632873    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235100    6.553380   14.623334    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649259    8.980861   14.624353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350897   -0.011362   16.962934    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622490    7.370360   16.940267    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547293   -0.007094   16.965420    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815443    7.376768   16.957184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378444   -0.001847   10.012765    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797090    2.457173   10.015308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844498    0.012104   10.006698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270793    2.463497    9.996951    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699292    3.279402   12.317640    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269278    0.810212   12.319359    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206686    3.282032   12.289407    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795899    0.808942   12.289359    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.265610    1.624949   14.590750    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656650    4.117375   14.638726    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696243    1.648635   14.640327    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118850    4.111204   14.638911    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527635    4.893280   16.945942    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111844    2.465779   16.950746    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694257    4.902754   16.937181    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313339    2.471838   16.959513    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212008    4.918535   10.011564    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635701    7.371129   10.012781    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688921    4.924553    9.996965    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.099071    7.383139   10.007558    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527419    8.197726   12.342783    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115256    5.753791   12.340022    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050267    8.188866   12.320777    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626129    5.750738   12.319831    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040620    6.549214   14.614083    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456923    8.984577   14.592631    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536722    6.537652   14.590170    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962429    9.003413   14.593487    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713639    0.012570   16.958726    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977720    7.370269   16.999821    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.876613    0.002780   17.019713    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.088852    7.355853   16.994331    ( 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 14:32:58  -203.008129  -1.34
iter:   2 14:36:26  -243.123986  -1.09  -1.71
iter:   3 14:39:50  -191.441226  -1.71  -1.47
iter:   4 14:43:05  -186.582728  -2.21  -2.01
iter:   5 14:45:51  -185.704515  -2.78  -2.26
iter:   6 14:48:40  -185.503503  -3.05  -2.43
iter:   7 14:51:27  -185.418661c -3.31  -2.47
iter:   8 14:53:56  -185.295682c -3.66  -2.54
iter:   9 14:56:04  -185.262258c -3.59  -2.68
iter:  10 14:58:07  -185.226518c -4.09  -2.81
iter:  11 15:00:25  -185.223666c -4.53  -2.97
iter:  12 15:03:04  -185.217101c -4.94  -3.02
iter:  13 15:05:31  -185.222595c -4.76  -3.07
iter:  14 15:07:34  -185.214784c -4.70  -3.09
iter:  15 15:09:48  -185.212804c -5.06  -3.15
iter:  16 15:11:53  -185.210678c -5.11  -3.28
iter:  17 15:13:53  -185.209953c -5.46  -3.31
iter:  18 15:15:53  -185.210274c -5.40  -3.42
iter:  19 15:17:58  -185.209497c -5.40  -3.41
iter:  20 15:20:03  -185.208967c -5.73  -3.57
iter:  21 15:22:04  -185.209309c -5.71  -3.55
iter:  22 15:24:19  -185.208280c -6.02  -3.68
iter:  23 15:26:20  -185.208765c -5.97  -3.76
iter:  24 15:28:21  -185.208338c -6.23  -3.82
iter:  25 15:30:22  -185.208670c -6.44  -3.91
iter:  26 15:32:48  -185.208266c -6.48  -3.92
iter:  27 15:35:10  -185.208716c -6.59  -3.99
iter:  28 15:37:11  -185.208299c -6.70  -4.04c
iter:  29 15:39:13  -185.208561c -6.91  -4.11c
iter:  30 15:41:42  -185.208487c -7.24  -4.20c
iter:  31 15:43:41  -185.208630c -7.50c -4.26c

Converged after 31 iterations.

Dipole moment: (-39.018585, -2.379580, -0.015978) |e|*Ang

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

Kinetic:       -328.378869
Potential:      +56.717573
External:        +0.000000
XC:             +92.391069
Entropy (-ST):   -3.472481
Local:           -4.202163
--------------------------
Free energy:   -186.944870
Extrapolated:  -185.208630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44882    1.48224
  0   476     -0.42454    1.38383
  0   477     -0.41540    1.34417
  0   478     -0.39591    1.25557

  1   475     -0.36646    1.11363
  1   476     -0.35948    1.07908
  1   477     -0.34192    0.99141
  1   478     -0.31704    0.86781


Fermi level: -0.34363

No gap

Forces in eV/Ang:
  0 Au    0.00140   -0.00101   -0.18952
  1 Pd    0.02580    0.00984   -0.01557
  2 Pd    0.05817   -0.03667   -0.00160
  3 Pd    0.02375   -0.05467   -0.00482
  4 Pd   -0.00460   -0.03314   -0.02555
  5 Pd   -0.02350   -0.07855   -0.06790
  6 Pd   -0.01222    0.05084   -0.10028
  7 Pd   -0.00949   -0.05261   -0.03640
  8 Au   -0.10908   -0.08262    0.03294
  9 Pd    0.09015    0.02137    0.08693
 10 Au    0.22123    0.13657    0.08587
 11 Au   -0.05713   -0.18046    0.18761
 12 Pd    0.03366    0.02257    0.00441
 13 Au    0.01171    0.04155    0.18737
 14 Au    0.05173   -0.06522    0.19433
 15 Pd   -0.03897   -0.00108    0.04918
 16 Au   -0.01091    0.00984   -0.14563
 17 Au   -0.02404   -0.01042   -0.11465
 18 Pd    0.02923   -0.00545    0.04471
 19 Pd    0.05767    0.00280    0.05156
 20 Pd    0.01929    0.00206   -0.00525
 21 Pd    0.04029    0.10071   -0.16343
 22 Pd   -0.00593    0.00541   -0.25193
 23 Pd   -0.01548    0.02462   -0.20922
 24 Pd   -0.04868   -0.02236    0.13914
 25 Au    0.10570    0.04478    0.04710
 26 Pd    0.06705    0.07113   -0.04969
 27 Pd   -0.08175   -0.08564   -0.06360
 28 Pd   -0.04708   -0.02164   -0.00424
 29 Pd   -0.05381   -0.02571   -0.05626
 30 Pd    0.01535   -0.01606   -0.00729
 31 Pd    0.08222   -0.01788   -0.01092
 32 Pd   -0.00664   -0.03557   -0.00169
 33 Pd   -0.01311   -0.00901   -0.00396
 34 Pd   -0.03637    0.00508    0.01628
 35 Pd   -0.03465    0.02129   -0.01888
 36 Au    0.02492    0.01452   -0.04820
 37 Pd    0.11640   -0.07850   -0.27389
 38 Pd    0.00259    0.04017   -0.11055
 39 Pd   -0.05492    0.00855   -0.05870
 40 Au   -0.24481    0.09896    0.21386
 41 Pd    0.03609    0.05607   -0.03243
 42 Pd    0.12700    0.02074   -0.00397
 43 Pd   -0.06143    0.06820   -0.02692
 44 Pd   -0.06658   -0.02002   -0.05126
 45 Pd   -0.03303    0.01902    0.03015
 46 Pd   -0.02215   -0.01866   -0.03993
 47 Pd    0.02781    0.05088    0.03192
 48 Pd    0.02370    0.03217    0.02198
 49 Pd    0.02899    0.00740    0.05239
 50 Pd   -0.05649    0.05270    0.04551
 51 Pd   -0.06025    0.03007    0.09683
 52 Pd    0.03601   -0.04417   -0.13139
 53 Pd   -0.00033   -0.00047   -0.10078
 54 Pd   -0.05370   -0.00769   -0.05678
 55 Pd   -0.02076    0.01911   -0.02384
 56 Pd    0.01895   -0.00922    0.01512
 57 Pd    0.04437   -0.06360    0.10386
 58 Pd   -0.04572    0.06612    0.13270
 59 Pd   -0.06562   -0.11510    0.10758
 60 Pd    0.05788    0.04806   -0.00747
 61 Au   -0.03250    0.03160    0.11794
 62 Au   -0.01539    0.00562    0.17820
 63 Au   -0.02052   -0.04962    0.11174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714051    0.015146    9.928621    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132969    2.454918    9.989961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559717   -0.004093   10.011023    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965948    2.436220   10.011118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371191    3.278100   12.284589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959148    0.801132   12.277115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556247    3.279592   12.310565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133644    0.808081   12.301511    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.517103    1.653024   14.641104    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932129    4.122411   14.616342    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.363512    1.616759   14.613138    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807761    4.137515   14.599912    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250260    4.938901   16.961763    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795693    2.461856   17.088124    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367642    4.918194   17.046498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930744    2.454990   16.979505    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.529026    4.898903    9.931657    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955572    7.371187    9.935003    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.405062    4.902780   10.013794    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.825899    7.360798   10.013743    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228496    8.181758   12.305437    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804846    5.749431   12.285745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382227    8.178818   12.311759    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968366    5.729686   12.335179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366509    6.557431   14.609878    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796364    8.992529   14.637560    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.244864    6.560688   14.616773    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643186    8.967861   14.616521    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.342273   -0.015212   16.964301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615394    7.367485   16.933051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549943   -0.009757   16.966835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.826625    7.375618   16.957038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377928   -0.005742   10.014439    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795897    2.456225   10.017119    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837862    0.014373   10.009327    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265421    2.466553    9.994586    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701402    3.281303   12.312843    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279087    0.800919   12.291800    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205768    3.286929   12.274169    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790272    0.808342   12.279400    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.247992    1.633115   14.606346    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.663661    4.126239   14.636152    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708319    1.652251   14.640887    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112271    4.120411   14.636925    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519086    4.888134   16.940057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107148    2.468935   16.953857    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690840    4.899116   16.931184    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.320490    2.479118   16.964071    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214011    4.922363   10.015479    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638957    7.371741   10.019972    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681231    4.931346   10.001166    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.089752    7.387799   10.018524    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529299    8.194160   12.333141    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114386    5.756625   12.333101    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044486    8.187739   12.315558    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622928    5.755126   12.317835    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040850    6.547727   14.612792    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459389    8.974363   14.597284    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531615    6.542175   14.597408    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956298    8.990672   14.598643    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721185    0.019289   16.959155    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977178    7.373223   17.018981    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.876760    0.003755   17.047894    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.082104    7.348441   17.012065    ( 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 15:47:12  -188.427918  -2.17
iter:   2 15:49:09  -199.896423  -1.80  -2.08
iter:   3 15:51:13  -186.684730  -2.30  -1.79
iter:   4 15:53:43  -185.482705  -3.02  -2.33
iter:   5 15:55:36  -185.327096  -3.62  -2.70
iter:   6 15:57:27  -185.299269c -4.08  -2.89
iter:   7 15:59:38  -185.284997c -4.48  -2.99
iter:   8 16:01:31  -185.278233c -4.54  -3.10
iter:   9 16:03:24  -185.285023c -4.73  -3.22
iter:  10 16:05:16  -185.273853c -5.05  -3.16
iter:  11 16:08:03  -185.274030c -5.28  -3.39
iter:  12 16:11:42  -185.272896c -5.70  -3.46
iter:  13 16:15:01  -185.272311c -5.59  -3.54
iter:  14 16:18:04  -185.272152c -5.63  -3.65
iter:  15 16:20:57  -185.273031c -6.06  -3.71
iter:  16 16:24:00  -185.271855c -6.09  -3.71
iter:  17 16:26:55  -185.271913c -6.46  -3.74
iter:  18 16:29:48  -185.271755c -6.44  -3.87
iter:  19 16:32:36  -185.271592c -6.41  -3.90
iter:  20 16:34:58  -185.271576c -6.53  -4.03c
iter:  21 16:36:59  -185.272251c -6.33  -4.09c
iter:  22 16:39:56  -185.271516c -6.76  -4.03c
iter:  23 16:42:21  -185.271666c -7.07  -4.20c
iter:  24 16:44:25  -185.271612c -7.10  -4.35c
iter:  25 16:46:28  -185.271631c -7.53c -4.43c

Converged after 25 iterations.

Dipole moment: (-39.963584, -3.225747, -0.022461) |e|*Ang

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

Kinetic:       -331.797663
Potential:      +59.417964
External:        +0.000000
XC:             +93.127009
Entropy (-ST):   -3.474437
Local:           -4.281723
--------------------------
Free energy:   -187.008850
Extrapolated:  -185.271631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45293    1.48015
  0   476     -0.42848    1.38072
  0   477     -0.41834    1.33656
  0   478     -0.39948    1.25047

  1   475     -0.37099    1.11294
  1   476     -0.36347    1.07571
  1   477     -0.34624    0.98971
  1   478     -0.32080    0.86338


Fermi level: -0.34830

No gap

Forces in eV/Ang:
  0 Au    0.01945   -0.01274   -0.16863
  1 Pd   -0.00126    0.00558   -0.02236
  2 Pd   -0.00520   -0.03097   -0.05827
  3 Pd    0.00741   -0.00973   -0.04903
  4 Pd   -0.00040   -0.00566    0.07090
  5 Pd   -0.02081    0.00731    0.11187
  6 Pd   -0.01047    0.02952   -0.02786
  7 Pd   -0.02552   -0.03204   -0.04569
  8 Au    0.12208    0.01013   -0.03362
  9 Pd    0.06059   -0.02922    0.06498
 10 Au   -0.00641    0.01943    0.08882
 11 Au   -0.00975   -0.00773    0.10625
 12 Pd   -0.02241   -0.01977   -0.00145
 13 Au    0.01091    0.00330    0.13378
 14 Au    0.02419   -0.01492    0.11646
 15 Pd    0.00064   -0.01455    0.00324
 16 Au   -0.00587    0.02330   -0.10405
 17 Au   -0.02009   -0.00494   -0.10857
 18 Pd   -0.02124    0.00343   -0.02924
 19 Pd    0.00733    0.04972   -0.05355
 20 Pd   -0.03948    0.03935    0.01694
 21 Pd   -0.01461    0.00306    0.08152
 22 Pd   -0.00699    0.02699   -0.11228
 23 Pd   -0.03194    0.02486   -0.13300
 24 Pd    0.01203   -0.03445    0.09583
 25 Au   -0.05521   -0.02161   -0.03833
 26 Pd   -0.07772   -0.05934   -0.04954
 27 Pd    0.02567    0.10229   -0.03844
 28 Pd    0.00943    0.00526   -0.03505
 29 Pd    0.00104   -0.01038    0.00476
 30 Pd    0.01306    0.00573    0.02420
 31 Pd   -0.00077   -0.03081    0.00263
 32 Pd    0.00158   -0.02092   -0.08580
 33 Pd   -0.01743   -0.00382   -0.07777
 34 Pd    0.00089   -0.02313   -0.06021
 35 Pd    0.01263    0.01523   -0.06171
 36 Au    0.01006   -0.02253   -0.02720
 37 Pd    0.03795   -0.00880   -0.01497
 38 Pd    0.00871   -0.01211    0.06797
 39 Pd    0.00919    0.00571    0.08138
 40 Au    0.00353   -0.01122    0.07603
 41 Pd   -0.07360   -0.04146   -0.07023
 42 Pd   -0.08475   -0.03057   -0.06492
 43 Pd    0.02619    0.01346   -0.07634
 44 Pd   -0.00760    0.02091   -0.00980
 45 Pd    0.00067    0.00637    0.06371
 46 Pd   -0.00578    0.01488    0.03094
 47 Pd   -0.04172    0.00147    0.01429
 48 Pd    0.03322    0.01461   -0.07609
 49 Pd    0.01046    0.00424   -0.04073
 50 Pd   -0.01304    0.01514    0.00408
 51 Pd    0.00486   -0.00625    0.01508
 52 Pd    0.04203   -0.03170   -0.08605
 53 Pd    0.03648   -0.02582   -0.08908
 54 Pd    0.00898    0.00442    0.02702
 55 Pd    0.01637   -0.03013    0.00535
 56 Pd    0.06281    0.02536    0.02286
 57 Pd    0.02906    0.01607    0.12804
 58 Pd   -0.00806    0.03384    0.11506
 59 Pd   -0.02714    0.03183    0.07893
 60 Pd    0.01481    0.00977   -0.00803
 61 Au   -0.01422   -0.00127    0.07988
 62 Au   -0.02741    0.01388    0.08657
 63 Au    0.00769    0.00241    0.07965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717653    0.014966    9.893704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134914    2.455747    9.985633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563141   -0.009716   10.004751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968464    2.430945   10.005886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370383    3.276310   12.289398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955731    0.797392   12.284736    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556054    3.285468   12.302748    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131311    0.801068   12.292993    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526085    1.652612   14.638852    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940526    4.122123   14.626037    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369655    1.622230   14.625460    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.805525    4.133811   14.616945    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252102    4.939585   16.962823    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797452    2.464247   17.124941    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371665    4.914228   17.077441    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.926713    2.452907   16.984515    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.526859    4.900663    9.906721    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.951884    7.370093    9.910979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406152    4.901861   10.013134    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.831812    7.366022   10.010303    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225595    8.185837   12.306265    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805364    5.755059   12.286838    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381602    8.181199   12.287866    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964741    5.733306   12.312534    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365158    6.552725   14.624753    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793453    8.989805   14.634911    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.240542    6.556680   14.607127    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644247    8.973360   14.607716    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.338344   -0.016817   16.961090    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611774    7.364789   16.929878    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553112   -0.010574   16.971140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.832514    7.371442   16.957583    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377934   -0.010226   10.005056    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793216    2.455302   10.008907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834048    0.013051   10.003318    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263975    2.470124    9.985669    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703504    3.279495   12.307272    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287744    0.795152   12.277315    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206084    3.287915   12.274443    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788810    0.808343   12.283781    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242453    1.634922   14.621205    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.658699    4.126086   14.626420    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703071    1.650551   14.633333    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112405    4.127003   14.626713    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513675    4.887454   16.935924    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104672    2.471544   16.963247    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688201    4.898783   16.931708    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319858    2.483277   16.968342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218957    4.926113   10.008290    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641854    7.372510   10.018756    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675486    4.936787   10.003485    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085122    7.389640   10.025789    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534882    8.188837   12.319062    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118287    5.755560   12.319783    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042846    8.187669   12.316685    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623173    5.754112   12.317708    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048289    6.550043   14.614214    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463546    8.970555   14.613655    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528121    6.547831   14.613249    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950247    8.988463   14.609159    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726999    0.024144   16.958701    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.975967    7.374351   17.039883    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.873915    0.006055   17.074641    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.078581    7.344628   17.032047    ( 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 16:49:57  -186.642457  -2.38
iter:   2 16:51:55  -189.612928  -2.27  -2.25
iter:   3 16:53:45  -186.393394  -2.62  -2.04
iter:   4 16:55:36  -185.373742  -3.52  -2.35
iter:   5 16:57:37  -185.339243  -4.21  -2.90
iter:   6 16:59:30  -185.327190c -4.20  -3.02
iter:   7 17:02:27  -185.319644c -4.77  -3.10
iter:   8 17:05:04  -185.314486c -4.65  -3.24
iter:   9 17:07:21  -185.313295c -5.18  -3.41
iter:  10 17:09:21  -185.315167c -5.52  -3.49
iter:  11 17:11:22  -185.312451c -5.52  -3.49
iter:  12 17:13:28  -185.312471c -5.78  -3.63
iter:  13 17:15:29  -185.311996c -5.80  -3.79
iter:  14 17:17:29  -185.311869c -6.30  -3.89
iter:  15 17:19:30  -185.311578c -6.47  -4.01c
iter:  16 17:21:31  -185.311926c -6.41  -3.99
iter:  17 17:23:33  -185.311308c -6.47  -4.05c
iter:  18 17:25:48  -185.311385c -6.83  -4.22c
iter:  19 17:27:52  -185.311346c -7.26  -4.38c
iter:  20 17:30:00  -185.311406c -7.00  -4.45c
iter:  21 17:32:05  -185.311371c -7.59c -4.64c

Converged after 21 iterations.

Dipole moment: (-40.621696, -3.186029, -0.025253) |e|*Ang

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

Kinetic:       -338.368100
Potential:      +64.801248
External:        +0.000000
XC:             +94.290585
Entropy (-ST):   -3.465879
Local:           -4.302165
--------------------------
Free energy:   -187.044310
Extrapolated:  -185.311371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45804    1.48270
  0   476     -0.43306    1.38130
  0   477     -0.42157    1.33116
  0   478     -0.40351    1.24851

  1   475     -0.37446    1.10815
  1   476     -0.36721    1.07222
  1   477     -0.34902    0.98138
  1   478     -0.32416    0.85808


Fermi level: -0.35274

No gap

Forces in eV/Ang:
  0 Au   -0.00393    0.00540   -0.10124
  1 Pd   -0.00707   -0.00461   -0.02247
  2 Pd   -0.01135    0.00773   -0.04223
  3 Pd   -0.00843    0.00793   -0.00642
  4 Pd    0.01023    0.01522    0.06450
  5 Pd    0.01660    0.05910    0.04060
  6 Pd    0.01603    0.00150   -0.00173
  7 Pd   -0.01700    0.01493   -0.04057
  8 Au   -0.00327    0.04298   -0.01296
  9 Pd    0.00324    0.02043    0.00107
 10 Au   -0.00265   -0.01093    0.06264
 11 Au   -0.01034    0.01672    0.04687
 12 Pd   -0.02862   -0.03098   -0.00241
 13 Au   -0.00464   -0.02150    0.07883
 14 Au   -0.02048    0.01323    0.06021
 15 Pd    0.02318    0.00031    0.00932
 16 Au   -0.00534   -0.00600   -0.06560
 17 Au    0.00946    0.01254   -0.09603
 18 Pd   -0.00937    0.00704   -0.02792
 19 Pd   -0.01994    0.01436   -0.07143
 20 Pd   -0.02428    0.00702   -0.00616
 21 Pd   -0.04770   -0.05715    0.10043
 22 Pd   -0.03587    0.00249    0.02707
 23 Pd   -0.01208    0.01448    0.03890
 24 Pd   -0.03350   -0.00234   -0.00163
 25 Au   -0.07086   -0.00426   -0.03932
 26 Pd   -0.04383   -0.02777    0.00187
 27 Pd    0.01923    0.05758    0.02800
 28 Pd    0.03383    0.01020   -0.00459
 29 Pd    0.02519    0.00806   -0.02168
 30 Pd   -0.01085    0.00717   -0.02157
 31 Pd   -0.04667   -0.00967   -0.00449
 32 Pd   -0.00298    0.01262   -0.02431
 33 Pd    0.00009    0.00047   -0.02299
 34 Pd    0.02353   -0.00156   -0.04975
 35 Pd    0.01991   -0.00777   -0.03567
 36 Au   -0.00244   -0.03599   -0.02569
 37 Pd   -0.03941    0.01532    0.06707
 38 Pd   -0.01780   -0.04084    0.06619
 39 Pd    0.04006   -0.01136    0.07913
 40 Au    0.05422   -0.05975    0.00160
 41 Pd   -0.03379   -0.04751   -0.01816
 42 Pd   -0.03512   -0.01878   -0.03118
 43 Pd    0.04081   -0.06242   -0.03715
 44 Pd    0.03329    0.01964    0.01102
 45 Pd    0.01466   -0.00683   -0.03275
 46 Pd    0.00026    0.01059   -0.00385
 47 Pd   -0.04122   -0.02371   -0.01045
 48 Pd   -0.00777   -0.00228   -0.04076
 49 Pd   -0.01295    0.00610   -0.03564
 50 Pd    0.02183   -0.01868   -0.02840
 51 Pd    0.02639   -0.01756   -0.04732
 52 Pd    0.02245    0.01266    0.04364
 53 Pd    0.04322   -0.01386   -0.00357
 54 Pd    0.04799    0.01647    0.04925
 55 Pd    0.02521   -0.01080    0.00052
 56 Pd    0.01238    0.01591    0.01554
 57 Pd    0.03165    0.05159    0.04788
 58 Pd    0.05733   -0.00571   -0.00761
 59 Pd    0.00395    0.03885    0.00493
 60 Pd   -0.02471   -0.01590   -0.01837
 61 Au    0.01064   -0.00633    0.03959
 62 Au   -0.00645    0.00537    0.03785
 63 Au    0.01158    0.03072    0.05705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718168    0.015860    9.866854    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135276    2.455536    9.981193    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.564223   -0.010941    9.998021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968645    2.429079   10.003967    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371317    3.277089   12.297660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956557    0.801975   12.289310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558069    3.288290   12.298166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128559    0.799955   12.284660    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524496    1.656281   14.637628    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944622    4.125712   14.630210    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376012    1.625093   14.638143    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.802443    4.131326   14.630956    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250232    4.936681   16.963044    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797524    2.463099   17.150359    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371025    4.913489   17.098615    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927389    2.452421   16.988563    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.525230    4.900249    9.887864    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.951647    7.371206    9.889200    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406380    4.902236   10.010717    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.832478    7.368919   10.001783    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222515    8.187539   12.305320    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800435    5.751663   12.295500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376729    8.181973   12.279690    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962148    5.736538   12.307648    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359088    6.550895   14.630921    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.786262    8.989479   14.630465    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236086    6.554110   14.603710    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645082    8.979183   14.607528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.340102   -0.016647   16.959913    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612590    7.364517   16.924643    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552956   -0.010392   16.969371    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.830326    7.368873   16.956954    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377390   -0.010564   10.000030    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792303    2.454913   10.004299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834900    0.012928    9.996090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265068    2.470591    9.978497    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.704262    3.274860   12.301417    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287381    0.793587   12.275522    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203748    3.284007   12.279606    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792219    0.806898   12.292929    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242674    1.629952   14.629617    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654629    4.121801   14.621140    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700654    1.648493   14.627636    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116048    4.122468   14.619007    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514786    4.888905   16.934979    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104968    2.471905   16.961867    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686901    4.899352   16.929986    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315681    2.482758   16.968957    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219618    4.927583   10.002220    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641627    7.373654   10.015510    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675283    4.937164   10.001467    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085488    7.388784   10.023984    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539763    8.188249   12.318606    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124650    5.753895   12.314121    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047243    8.189544   12.321888    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625803    5.753326   12.317163    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051819    6.552300   14.616579    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469501    8.974218   14.625493    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533523    6.549818   14.618477    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947736    8.989795   14.614236    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726843    0.024682   16.956167    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976581    7.374592   17.053771    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.872265    0.007464   17.091598    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.078136    7.346136   17.047731    ( 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 17:35:10  -185.713606  -2.79
iter:   2 17:37:08  -186.375949  -2.94  -2.51
iter:   3 17:39:09  -185.650533  -3.19  -2.35
iter:   4 17:41:18  -185.349837  -4.01  -2.55
iter:   5 17:43:40  -185.340759c -4.63  -3.11
iter:   6 17:46:22  -185.335942c -4.84  -3.24
iter:   7 17:48:50  -185.333828c -4.98  -3.37
iter:   8 17:51:19  -185.333173c -5.43  -3.52
iter:   9 17:53:54  -185.332651c -5.83  -3.59
iter:  10 17:56:28  -185.336356c -5.67  -3.63
iter:  11 17:59:04  -185.332463c -5.65  -3.50
iter:  12 18:01:39  -185.332286c -6.20  -3.85
iter:  13 18:04:14  -185.332328c -6.50  -3.94
iter:  14 18:06:51  -185.332106c -6.73  -3.98
iter:  15 18:09:24  -185.331881c -6.65  -4.06c
iter:  16 18:11:57  -185.332493c -6.70  -4.11c
iter:  17 18:14:36  -185.331857c -6.86  -3.98
iter:  18 18:17:22  -185.331837c -7.03  -4.25c
iter:  19 18:20:06  -185.331873c -7.09  -4.33c
iter:  20 18:22:50  -185.331777c -7.11  -4.44c
iter:  21 18:25:35  -185.331772c -7.40c -4.58c

Converged after 21 iterations.

Dipole moment: (-40.921631, -3.085322, -0.024435) |e|*Ang

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

Kinetic:       -343.412859
Potential:      +69.008023
External:        +0.000000
XC:             +95.131285
Entropy (-ST):   -3.458866
Local:           -4.328788
--------------------------
Free energy:   -187.061204
Extrapolated:  -185.331772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46136    1.48378
  0   476     -0.43695    1.38494
  0   477     -0.42395    1.32822
  0   478     -0.40634    1.24753

  1   475     -0.37646    1.10303
  1   476     -0.37003    1.07111
  1   477     -0.35091    0.97566
  1   478     -0.32667    0.85548


Fermi level: -0.35578

No gap

Forces in eV/Ang:
  0 Au   -0.01227    0.00669   -0.02955
  1 Pd   -0.00368   -0.00885   -0.03661
  2 Pd   -0.00972    0.01798   -0.02275
  3 Pd   -0.00147    0.02024    0.00642
  4 Pd    0.01233    0.00873    0.02914
  5 Pd    0.02704    0.04353    0.01550
  6 Pd    0.02262   -0.00024   -0.01334
  7 Pd   -0.00894    0.00560   -0.04931
  8 Au    0.01739    0.01765   -0.01905
  9 Pd   -0.01656    0.00179    0.00143
 10 Au   -0.04629   -0.01052    0.02706
 11 Au    0.00226    0.01796    0.03286
 12 Pd   -0.01857   -0.01589    0.00979
 13 Au   -0.01139   -0.01326    0.05232
 14 Au   -0.02141    0.01018    0.02751
 15 Pd    0.01701    0.00588    0.01250
 16 Au    0.01400   -0.00581   -0.02402
 17 Au    0.01162    0.00553   -0.04439
 18 Pd   -0.00940    0.00613   -0.00484
 19 Pd   -0.02796   -0.00935   -0.03410
 20 Pd   -0.00491   -0.00852   -0.01929
 21 Pd   -0.02546   -0.04149    0.03902
 22 Pd   -0.02452   -0.00210    0.00934
 23 Pd   -0.00342    0.00545    0.02197
 24 Pd   -0.01660    0.01078   -0.00628
 25 Au   -0.02538   -0.00868   -0.03431
 26 Pd   -0.01686   -0.00226    0.01390
 27 Pd   -0.00147    0.03257    0.01884
 28 Pd    0.02146    0.00433    0.03642
 29 Pd    0.00965    0.00650   -0.01860
 30 Pd   -0.01802   -0.00057   -0.03346
 31 Pd   -0.03337    0.00250   -0.00969
 32 Pd    0.00861    0.01663    0.02304
 33 Pd    0.00632   -0.00053    0.02168
 34 Pd    0.01494    0.00652   -0.01849
 35 Pd    0.00339   -0.01114   -0.01635
 36 Au   -0.01499   -0.00602   -0.01816
 37 Pd   -0.03390    0.01077    0.02597
 38 Pd   -0.01510   -0.02409    0.02627
 39 Pd    0.02229   -0.01216    0.02039
 40 Au    0.05463   -0.02854    0.00045
 41 Pd    0.00249   -0.02493   -0.00092
 42 Pd   -0.02429   -0.00416   -0.01358
 43 Pd    0.00911   -0.01904   -0.01277
 44 Pd    0.01879    0.01522    0.01302
 45 Pd    0.00094   -0.00295   -0.04228
 46 Pd    0.00790    0.00065   -0.02897
 47 Pd   -0.01444   -0.01988   -0.00747
 48 Pd   -0.02074   -0.00986    0.00962
 49 Pd   -0.00769    0.00407   -0.01009
 50 Pd    0.01951   -0.01917   -0.03344
 51 Pd    0.02596   -0.00568   -0.04135
 52 Pd    0.00224    0.01775    0.03195
 53 Pd    0.02182   -0.00711    0.02064
 54 Pd    0.03864    0.01407    0.02650
 55 Pd    0.01542   -0.00179   -0.00847
 56 Pd    0.01878   -0.00353    0.00347
 57 Pd    0.01353    0.00890    0.02783
 58 Pd    0.01162   -0.00905   -0.01307
 59 Pd    0.01306    0.01913    0.00453
 60 Pd   -0.02981   -0.01438   -0.00818
 61 Au    0.00282    0.00240    0.01581
 62 Au    0.01119   -0.00790    0.02364
 63 Au    0.01801    0.01516    0.02086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.716754    0.017292    9.844555    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135422    2.454196    9.972471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.564269   -0.009598    9.990811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969156    2.430363   10.003597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373596    3.278133   12.305914    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960693    0.809433   12.293658    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562479    3.290819   12.291668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125575    0.798774   12.271473    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526551    1.659352   14.634086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945721    4.127577   14.634569    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374423    1.627078   14.650302    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800578    4.130354   14.646748    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247117    4.933336   16.965023    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796002    2.461350   17.176307    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368428    4.913468   17.118061    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929428    2.452959   16.993583    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.526600    4.899488    9.871398    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.952700    7.372251    9.868764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.405425    4.903217   10.009593    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.829567    7.369101    9.993155    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220455    8.187272   12.301693    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794956    5.745569   12.303043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370591    8.182297   12.271353    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959904    5.739494   12.303469    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353155    6.551121   14.636152    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.780487    8.988153   14.623297    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231988    6.553303   14.602819    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644062    8.986363   14.608551    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.343186   -0.016382   16.965267    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613246    7.364788   16.918298    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550460   -0.010775   16.963458    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.825826    7.367547   16.954973    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378582   -0.008965   10.000890    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792503    2.454422   10.005203    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.836713    0.013903    9.989736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265329    2.469646    9.971611    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702608    3.272136   12.294717    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284327    0.792927   12.273301    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200393    3.279192   12.284375    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796262    0.804413   12.299440    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.247780    1.624976   14.637913    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653458    4.116786   14.617275    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696762    1.647115   14.622162    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118026    4.119490   14.612250    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516687    4.891654   16.935557    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104403    2.472167   16.955830    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687107    4.899344   16.923859    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312029    2.480474   16.968950    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217312    4.927401   10.001049    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641051    7.374980   10.013222    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676943    4.935527    9.995977    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.088561    7.388200   10.018650    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543194    8.189710   12.320061    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131215    5.751923   12.312328    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054451    8.192514   12.327626    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629125    5.752882   12.315137    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057624    6.552680   14.618439    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475186    8.975589   14.638309    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536292    6.550726   14.622239    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947284    8.991557   14.619871    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723309    0.023777   16.953680    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976638    7.375715   17.066083    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.872985    0.007006   17.108056    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.080292    7.348025   17.061335    ( 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 18:29:36  -185.713443  -2.77
iter:   2 18:32:19  -185.737133  -3.01  -2.53
iter:   3 18:35:03  -185.755182c -3.38  -2.59
iter:   4 18:37:47  -185.363185c -3.91  -2.48
iter:   5 18:40:29  -185.349601c -4.69  -3.07
iter:   6 18:43:12  -185.344308c -4.76  -3.26
iter:   7 18:45:55  -185.342785c -5.02  -3.39
iter:   8 18:48:38  -185.342314c -5.48  -3.51
iter:   9 18:51:21  -185.341841c -5.86  -3.57
iter:  10 18:54:03  -185.343759c -5.63  -3.59
iter:  11 18:56:45  -185.341769c -5.73  -3.61
iter:  12 18:59:26  -185.341491c -6.24  -3.85
iter:  13 19:02:08  -185.341560c -6.54  -3.94
iter:  14 19:04:50  -185.341461c -6.79  -3.99
iter:  15 19:07:34  -185.341150c -6.66  -4.04c
iter:  16 19:10:16  -185.341580c -6.76  -4.05c
iter:  17 19:13:00  -185.341186c -6.88  -4.06c
iter:  18 19:15:44  -185.341157c -7.04  -4.22c
iter:  19 19:18:27  -185.341184c -7.02  -4.32c
iter:  20 19:21:11  -185.341154c -7.22  -4.39c
iter:  21 19:23:53  -185.341055c -7.37  -4.49c
iter:  22 19:26:31  -185.341152c -7.88c -4.52c

Converged after 22 iterations.

Dipole moment: (-41.640328, -3.097305, -0.022816) |e|*Ang

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

Kinetic:       -347.424771
Potential:      +72.330173
External:        +0.000000
XC:             +95.826895
Entropy (-ST):   -3.452947
Local:           -4.346976
--------------------------
Free energy:   -187.067625
Extrapolated:  -185.341152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46375    1.48392
  0   476     -0.44023    1.38886
  0   477     -0.42565    1.32531
  0   478     -0.40862    1.24720

  1   475     -0.37798    1.09889
  1   476     -0.37254    1.07193
  1   477     -0.35232    0.97092
  1   478     -0.32904    0.85557


Fermi level: -0.35813

No gap

Forces in eV/Ang:
  0 Au   -0.01167   -0.00111    0.01917
  1 Pd   -0.00118    0.00150   -0.03341
  2 Pd    0.00066    0.01342    0.00086
  3 Pd    0.00975    0.01992    0.00926
  4 Pd    0.01183    0.00555    0.01239
  5 Pd    0.01156    0.00164   -0.02260
  6 Pd   -0.00096   -0.00375   -0.01389
  7 Pd    0.00655    0.00660   -0.02475
  8 Au   -0.02939   -0.00084   -0.02785
  9 Pd   -0.02148    0.00493   -0.00606
 10 Au    0.01530   -0.01085    0.00071
 11 Au    0.00688   -0.00379    0.00839
 12 Pd   -0.00033    0.00058    0.01574
 13 Au   -0.00675   -0.00983    0.01159
 14 Au   -0.01383    0.00814   -0.00168
 15 Pd   -0.00510    0.00523    0.01323
 16 Au    0.01011    0.00207    0.01268
 17 Au    0.00040    0.00299    0.00198
 18 Pd   -0.00565   -0.00049    0.00943
 19 Pd   -0.01948   -0.01851    0.00427
 20 Pd    0.01636   -0.01129   -0.02736
 21 Pd    0.00105   -0.00783    0.00169
 22 Pd   -0.00368   -0.00852    0.00028
 23 Pd    0.00309   -0.00040    0.01754
 24 Pd   -0.00430    0.00497   -0.01939
 25 Au    0.00717    0.01174   -0.03671
 26 Pd    0.02136    0.00405    0.00321
 27 Pd    0.00116   -0.01674   -0.00114
 28 Pd    0.00344   -0.00340    0.04981
 29 Pd    0.00176    0.00083   -0.01466
 30 Pd   -0.01820    0.00021   -0.03853
 31 Pd   -0.01505    0.00923   -0.01287
 32 Pd    0.00864    0.00932    0.04678
 33 Pd    0.00430    0.00263    0.04072
 34 Pd    0.00482    0.00140    0.00439
 35 Pd   -0.00921   -0.00360   -0.00026
 36 Au    0.00124    0.00928   -0.01887
 37 Pd   -0.01383    0.00673   -0.00242
 38 Pd   -0.00378   -0.00131    0.01342
 39 Pd    0.00315   -0.00127    0.01511
 40 Au   -0.02338    0.00213   -0.00420
 41 Pd    0.00865    0.01407    0.00441
 42 Pd    0.03110   -0.00070   -0.01747
 43 Pd   -0.00008   -0.00435   -0.00524
 44 Pd    0.00056    0.00395    0.00899
 45 Pd   -0.00115   -0.00313   -0.04948
 46 Pd    0.00667   -0.00118   -0.03269
 47 Pd    0.00345   -0.00647    0.00310
 48 Pd   -0.01579   -0.01073    0.04146
 49 Pd    0.00436    0.00153    0.01438
 50 Pd    0.01569   -0.00734   -0.02186
 51 Pd    0.01664   -0.00147   -0.01152
 52 Pd   -0.01159    0.00582    0.01140
 53 Pd   -0.00345    0.00282    0.00062
 54 Pd    0.00990   -0.00256    0.00146
 55 Pd    0.00465    0.01065   -0.00667
 56 Pd   -0.00528    0.00007   -0.01231
 57 Pd   -0.01416    0.00275    0.00669
 58 Pd   -0.00715   -0.00828   -0.01676
 59 Pd    0.01452   -0.00790   -0.01006
 60 Pd   -0.01223   -0.00805   -0.00659
 61 Au   -0.00131   -0.00442   -0.00063
 62 Au    0.00591   -0.00039    0.01247
 63 Au    0.00476   -0.00361   -0.00421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715196    0.017377    9.840695    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135227    2.454105    9.966488    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.564179   -0.007889    9.988760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970384    2.433017   10.004208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375521    3.279070   12.309998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962866    0.811632   12.293045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563279    3.291074   12.288583    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125444    0.799215   12.265343    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524523    1.660249   14.629729    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943832    4.128386   14.635177    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.375642    1.626196   14.653825    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800912    4.129856   14.651888    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246043    4.932353   16.967239    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794938    2.459700   17.184081    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366298    4.914438   17.122752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929451    2.453584   16.996166    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.528023    4.899720    9.868597    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.952896    7.372860    9.863656    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.404298    4.903445   10.010047    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.826533    7.367415    9.991036    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221499    8.186224   12.297839    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793537    5.742993   12.306120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368646    8.181583   12.269232    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959508    5.740299   12.304078    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351390    6.551504   14.635544    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.779257    8.989058   14.616967    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232751    6.552958   14.602730    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644340    8.987064   14.608580    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.344565   -0.016595   16.971931    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613803    7.364938   16.915257    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547817   -0.010723   16.957758    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822759    7.368094   16.953049    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379844   -0.007584   10.005793    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792936    2.454615   10.009467    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837853    0.014070    9.988208    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264554    2.469065    9.969541    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702450    3.272286   12.290831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282034    0.793694   12.273093    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199233    3.277686   12.287940    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797807    0.803736   12.303675    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.246593    1.623711   14.639531    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653445    4.116756   14.616413    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698680    1.646388   14.618335    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118902    4.118033   14.609505    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517356    4.892995   16.936780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104283    2.471831   16.949025    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687927    4.899405   16.919018    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311084    2.479051   16.969314    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215159    4.926158   10.004866    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641417    7.375490   10.013877    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679229    4.934267    9.992108    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.091422    7.387720   10.015937    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542947    8.190570   12.321411    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132671    5.751557   12.311438    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057486    8.192960   12.329498    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630645    5.753720   12.313997    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058723    6.553051   14.617640    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475053    8.976691   14.642879    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536326    6.550108   14.621765    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948784    8.991563   14.620398    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721040    0.022562   16.952232    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976457    7.375354   17.069151    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.873594    0.006985   17.113468    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.081482    7.348249   17.064357    ( 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 19:30:32  -185.373462  -3.54
iter:   2 19:33:16  -185.444565  -3.90  -3.08
iter:   3 19:36:00  -185.372896c -4.23  -2.84
iter:   4 19:38:43  -185.346670c -4.88  -3.06
iter:   5 19:41:26  -185.345360c -5.42  -3.57
iter:   6 19:44:07  -185.344782c -5.65  -3.72
iter:   7 19:46:47  -185.344478c -5.90  -3.81
iter:   8 19:49:31  -185.344532c -6.21  -3.93
iter:   9 19:52:14  -185.344212c -6.36  -4.02c
iter:  10 19:54:57  -185.344534c -6.49  -3.92
iter:  11 19:57:39  -185.344317c -6.55  -4.11c
iter:  12 20:00:20  -185.344301c -6.96  -4.27c
iter:  13 20:03:03  -185.344282c -7.22  -4.34c
iter:  14 20:05:45  -185.344329c -7.42c -4.37c

Converged after 14 iterations.

Dipole moment: (-41.364861, -3.117584, -0.023925) |e|*Ang

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

Kinetic:       -348.655234
Potential:      +73.368636
External:        +0.000000
XC:             +95.990197
Entropy (-ST):   -3.451070
Local:           -4.322393
--------------------------
Free energy:   -187.069865
Extrapolated:  -185.344329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46492    1.48406
  0   476     -0.44187    1.39102
  0   477     -0.42637    1.32344
  0   478     -0.40996    1.24817

  1   475     -0.37927    1.09966
  1   476     -0.37386    1.07282
  1   477     -0.35309    0.96910
  1   478     -0.32980    0.85369


Fermi level: -0.35927

No gap

Forces in eV/Ang:
  0 Au   -0.00022   -0.00757    0.04391
  1 Pd    0.00240    0.00334   -0.00221
  2 Pd    0.00684   -0.00705    0.01783
  3 Pd    0.01274    0.00248    0.00685
  4 Pd   -0.00940   -0.00157    0.00214
  5 Pd   -0.00854   -0.02846   -0.01740
  6 Pd   -0.01211   -0.00324   -0.00858
  7 Pd    0.00913   -0.00035   -0.00940
  8 Au    0.01912   -0.01409   -0.01223
  9 Pd    0.00095   -0.01460   -0.00379
 10 Au   -0.01565   -0.00192    0.00818
 11 Au   -0.00312    0.00200    0.01246
 12 Pd    0.01047    0.01128    0.00987
 13 Au   -0.00224    0.01029   -0.01239
 14 Au    0.00495   -0.00412   -0.02226
 15 Pd   -0.02120   -0.00610   -0.01818
 16 Au    0.00419    0.00938    0.03049
 17 Au   -0.00491   -0.00032    0.03054
 18 Pd    0.00329   -0.00088    0.01312
 19 Pd    0.00739   -0.00967    0.03035
 20 Pd    0.01902   -0.00525   -0.01220
 21 Pd    0.02551    0.02728   -0.01510
 22 Pd    0.01465   -0.00407   -0.00427
 23 Pd    0.00107   -0.00225    0.00667
 24 Pd    0.01938   -0.00298   -0.01070
 25 Au    0.02940   -0.00980   -0.01127
 26 Pd    0.01960    0.01338    0.00220
 27 Pd   -0.00285   -0.02209   -0.00512
 28 Pd   -0.02465   -0.00999    0.01586
 29 Pd   -0.00821   -0.00087    0.00096
 30 Pd   -0.00658   -0.00140   -0.02669
 31 Pd    0.01403    0.01450   -0.01990
 32 Pd    0.00282   -0.00623    0.03002
 33 Pd    0.00192    0.00042    0.02104
 34 Pd   -0.01105   -0.00305    0.02250
 35 Pd   -0.01590    0.00651    0.01446
 36 Au    0.00010    0.01380   -0.00788
 37 Pd    0.01513    0.00208   -0.00354
 38 Pd    0.02453    0.02305    0.00393
 39 Pd   -0.01316   -0.00226   -0.00963
 40 Au    0.00043    0.01054    0.01763
 41 Pd    0.01141    0.01238    0.00769
 42 Pd   -0.00686    0.01340   -0.00316
 43 Pd   -0.01713    0.02039    0.00346
 44 Pd   -0.01722   -0.01053    0.00011
 45 Pd   -0.00242   -0.00296   -0.01365
 46 Pd   -0.00088   -0.00246   -0.00724
 47 Pd    0.01488    0.00880   -0.00658
 48 Pd    0.00517    0.00258    0.03330
 49 Pd    0.00797   -0.00479    0.01751
 50 Pd   -0.00637    0.01668    0.00184
 51 Pd   -0.00773    0.00403    0.01779
 52 Pd   -0.01197   -0.00681   -0.00311
 53 Pd   -0.02335    0.00849   -0.01129
 54 Pd   -0.01941   -0.01567   -0.01985
 55 Pd   -0.00090    0.00760   -0.00503
 56 Pd   -0.01294    0.00030   -0.01100
 57 Pd   -0.01547   -0.01664   -0.00171
 58 Pd   -0.01879    0.00558   -0.00790
 59 Pd   -0.00821   -0.00874   -0.00946
 60 Pd    0.01144   -0.00072   -0.00667
 61 Au   -0.00686    0.00156   -0.01624
 62 Au    0.00714   -0.00220   -0.00875
 63 Au   -0.00714   -0.01144   -0.01989

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.007    65.007   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    286.721   286.721   1.1% |
Hamiltonian:                                43.241     0.150   0.0% |
 Atomic:                                    14.656    12.467   0.0% |
  XC Correction:                             2.188     2.188   0.0% |
 Calculate atomic Hamiltonians:             21.158    21.158   0.1% |
 Communicate:                                0.071     0.071   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 7.128     7.128   0.0% |
LCAO initialization:                       263.358     0.407   0.0% |
 LCAO eigensolver:                           9.479     0.004   0.0% |
  Calculate projections:                     0.112     0.112   0.0% |
  DenseAtomicCorrection:                     0.113     0.113   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.096     1.096   0.0% |
  Potential matrix:                          8.030     8.030   0.0% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             251.366   251.366   1.0% |
 Set positions (LCAO WFS):                   2.107     0.555   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.117     1.117   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.807     0.807   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               24896.607  1212.033   4.7% |-|
 Davidson:                               21110.179  4363.673  17.0% |------|
  Apply H:                                1739.396  1705.872   6.6% |--|
   HMM T:                                   33.524    33.524   0.1% |
  Subspace diag:                          3399.115     0.053   0.0% |
   calc_h_matrix:                         2332.270   643.757   2.5% ||
    Apply H:                              1688.513  1654.076   6.4% |--|
     HMM T:                                 34.436    34.436   0.1% |
   diagonalize:                             98.196    98.196   0.4% |
   rotate_psi:                             968.596   968.596   3.8% |-|
  calc. matrices:                         7442.166  4021.120  15.6% |-----|
   Apply H:                               3421.047  3355.263  13.0% |----|
    HMM T:                                  65.783    65.783   0.3% |
  diagonalize:                            2402.433  2402.433   9.3% |---|
  rotate_psi:                             1763.397  1763.397   6.9% |--|
 Density:                                 1656.220     0.011   0.0% |
  Atomic density matrices:                  12.498    12.498   0.0% |
  Mix:                                     618.276   618.276   2.4% ||
  Multipole moments:                         0.199     0.199   0.0% |
  Pseudo density:                         1025.236  1025.226   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              834.139     3.563   0.0% |
  Atomic:                                  177.549   126.360   0.5% |
   XC Correction:                           51.188    51.188   0.2% |
  Calculate atomic Hamiltonians:           485.659   485.659   1.9% ||
  Communicate:                               3.287     3.287   0.0% |
  Poisson:                                   1.875     1.875   0.0% |
  XC 3D grid:                              162.207   162.207   0.6% |
 Orthonormalize:                            84.036     0.004   0.0% |
  calc_s_matrix:                            12.072    12.072   0.0% |
  inverse-cholesky:                          9.985     9.985   0.0% |
  projections:                              43.026    43.026   0.2% |
  rotate_psi_s:                             18.949    18.949   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     183.875   183.875   0.7% |
-------------------------------------------------------------------
Total:                                             25739.706 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:06:34 2023
