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

User:   lacmarco@node033.cluster
Date:   Wed Mar 29 07:36:54 2023
Arch:   x86_64
Pid:    83774
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: -13714996.335761

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: 251.97 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 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 Au     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 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 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 Au    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 Au    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 Pd     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 07:44:43  -239.929147
iter:   2 07:47:25  -222.810020  -1.33  -1.20
iter:   3 07:50:11  -224.234616  -1.22  -1.27
iter:   4 07:52:54  -223.061350  -0.87  -1.30
iter:   5 07:55:34  -201.404810  -1.00  -1.42
iter:   6 07:58:16  -190.721521  -1.90  -1.75
iter:   7 08:00:57  -187.620513  -2.08  -1.81
iter:   8 08:03:38  -187.019241  -2.48  -1.86
iter:   9 08:06:18  -186.355913  -2.13  -1.94
iter:  10 08:08:59  -185.893281  -2.71  -2.06
iter:  11 08:11:39  -185.523393  -3.03  -2.12
iter:  12 08:14:18  -185.253701  -3.10  -2.22
iter:  13 08:17:07  -185.125276c -3.05  -2.32
iter:  14 08:19:54  -185.056909c -3.42  -2.51
iter:  15 08:22:40  -185.046346c -3.87  -2.58
iter:  16 08:25:27  -185.124391c -3.95  -2.69
iter:  17 08:28:11  -185.019588c -3.98  -2.61
iter:  18 08:31:02  -184.988833c -4.13  -2.79
iter:  19 08:33:52  -184.977427c -4.29  -2.97
iter:  20 08:36:41  -184.973693c -4.98  -3.10
iter:  21 08:39:31  -184.971060c -4.66  -3.15
iter:  22 08:42:20  -184.980709c -4.88  -3.24
iter:  23 08:45:17  -184.970732c -4.85  -3.13
iter:  24 08:48:10  -184.966676c -5.45  -3.30
iter:  25 08:51:11  -184.966609c -5.86  -3.41
iter:  26 08:54:11  -184.966921c -5.35  -3.47
iter:  27 08:57:05  -184.966849c -5.94  -3.60
iter:  28 08:59:59  -184.967318c -6.18  -3.67
iter:  29 09:02:53  -184.967021c -6.20  -3.66
iter:  30 09:05:47  -184.966668c -6.21  -3.74
iter:  31 09:08:41  -184.966602c -6.22  -3.86
iter:  32 09:11:35  -184.966466c -6.63  -4.12c
iter:  33 09:14:31  -184.966417c -6.88  -4.21c
iter:  34 09:17:34  -184.966238c -6.64  -4.29c
iter:  35 09:20:34  -184.966155c -7.16  -4.35c
iter:  36 09:23:34  -184.966063c -7.34  -4.48c
iter:  37 09:26:26  -184.966057c -8.02c -4.66c

Converged after 37 iterations.

Dipole moment: (-32.595751, -0.000473, -0.003871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -308.232181
Potential:      +36.236511
External:        +0.000000
XC:             +93.242414
Entropy (-ST):   -3.508662
Local:           -4.458469
--------------------------
Free energy:   -186.720388
Extrapolated:  -184.966057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46582    1.50113
  0   478     -0.45252    1.44967
  0   479     -0.43203    1.36432
  0   480     -0.41642    1.29477

  1   477     -0.38562    1.14867
  1   478     -0.35942    1.01881
  1   479     -0.35661    1.00473
  1   480     -0.34108    0.92724


Fermi level: -0.35566

No gap

Forces in eV/Ang:
  0 Pd   -0.07322   -0.24322   -0.21033
  1 Au    0.23817   -0.09626   -0.83234
  2 Pd    0.08123   -0.04905   -0.07748
  3 Pd    0.16345    0.01100    0.09048
  4 Pd    0.08498   -0.04970   -0.10711
  5 Pd    0.18721    0.01134    0.05715
  6 Pd    0.32694    0.16327    0.09118
  7 Au    0.36638   -0.25566    0.02578
  8 Pd    0.11030    0.03462    0.10801
  9 Au   -0.00452   -0.02866   -0.00839
 10 Pd   -0.01480    0.00260   -0.08546
 11 Pd   -0.12681   -0.04243   -0.24016
 12 Au   -0.13898    0.07866    0.60551
 13 Pd   -0.08385   -0.12323   -0.04315
 14 Pd    0.01034   -0.07550    0.07960
 15 Pd    0.02716   -0.08069    0.02006
 16 Pd    0.24030    0.13915    0.04899
 17 Pd   -0.01166   -0.03314    0.09030
 18 Pd   -0.00567   -0.00354    0.14387
 19 Pd   -0.14627   -0.01846    0.08515
 20 Pd    0.06336   -0.14004    0.05140
 21 Pd   -0.02143   -0.00952    0.01817
 22 Pd   -0.08049   -0.37263   -0.10611
 23 Pd    0.00759    0.08225   -0.10998
 24 Pd    0.10106   -0.05260   -0.24676
 25 Au    0.04359   -0.12070    0.21508
 26 Pd   -0.03653    0.12992   -0.21244
 27 Pd   -0.01126    0.02406   -0.08386
 28 Pd   -0.15849    0.17594    0.03819
 29 Pd   -0.04868    0.11540   -0.02506
 30 Pd    0.09780    0.03762    0.01714
 31 Pd    0.05072    0.01402    0.06534
 32 Pd    0.07890    0.13765    0.11761
 33 Pd   -0.02006    0.01242    0.08582
 34 Pd   -0.07768   -0.04407   -0.01042
 35 Pd   -0.30379   -0.06406   -0.22997
 36 Au   -0.05138    0.26031    0.25677
 37 Au   -0.39180   -0.22476   -0.02881
 38 Pd   -0.38873    0.09261   -0.08685
 39 Pd   -0.15096    0.08854   -0.09010
 40 Pd   -0.08115   -0.00066    0.08714
 41 Au    0.03570   -0.00302    0.01439
 42 Pd    0.00964   -0.00273    0.40469
 43 Pd    0.09583    0.04519    0.07756
 44 Pd   -0.07014   -0.17925    0.07078
 45 Pd    0.00811    0.01718   -0.08840
 46 Pd    0.15672   -0.06138    0.08229
 47 Pd    0.05001   -0.22854    0.04593
 48 Pd   -0.23431   -0.11499    0.07149
 49 Au   -0.09926    0.17299   -0.42527
 50 Au   -0.00173    0.13158   -0.65697
 51 Pd    0.22386    0.12392    0.08211
 52 Pd   -0.00817   -0.16949   -0.09136
 53 Pd    0.20251    0.21816    0.20773
 54 Pd    0.02697    0.04788    0.10594
 55 Pd   -0.20824    0.18330    0.20134
 56 Pd   -0.06117   -0.04075   -0.24463
 57 Au   -0.04602    0.18337   -0.21430
 58 Pd   -0.00744   -0.16059   -0.37322
 59 Pd    0.01680    0.05735   -0.06532
 60 Pd   -0.02825    0.14600    0.03556
 61 Au    0.19794   -0.00878    0.48655
 62 Pd    0.08352    0.31135    0.07525
 63 Au   -0.20536   -0.15143    0.63083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694949   -0.024322    9.978967    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.144854    2.447746    9.916766    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547924   -0.004905    9.992252    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974910    2.458472   10.009048    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385827    3.271526   12.306121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977286    0.820258   12.322547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572495    3.292823   12.325950    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.157674    0.793558   12.319410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550831    1.641710   14.644466    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958113    4.092754   14.632826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375849    1.638508   14.625119    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783413    4.091377   14.609649    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200961    4.922610   17.011049    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787709    2.445049   16.946183    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378363    4.907194   16.958458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961281    2.449303   16.952504    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563831    4.928659   10.004899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957399    7.368802   10.009030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376763    4.914390   10.014387    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781467    7.370270   10.008515    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221194    8.177236   12.321973    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793951    5.732916   12.318650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369280    8.153977   12.306222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959324    5.742093   12.305835    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387435    6.547733   14.608989    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.800453    8.998294   14.655174    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211206    6.565984   14.612421    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632496    9.012771   14.625279    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361480    0.017594   16.954317    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628754    7.383656   16.947992    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549581    0.003762   16.952212    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801166    7.373518   16.957032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385219    0.013765   10.011761    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794088    2.458615   10.008582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856975   -0.004407    9.998958    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.253128    2.450966    9.977003    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.697134    3.302527   12.342510    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.244327    0.796648   12.313951    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.175985    3.285757   12.308148    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780998    0.827978   12.307823    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206743    1.638182   14.642380    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637193    4.095318   14.635104    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703236    1.637975   14.674134    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130619    4.100139   14.641421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532787    4.896819   16.957575    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121847    2.459090   16.941658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717944    4.908606   16.958726    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288509    2.434518   16.955091    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191427    4.903246   10.007149    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.623697    7.389415    9.957473    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702099    4.927902    9.934303    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143422    7.384508   10.008211    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538983    8.174291   12.307696    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141288    5.755684   12.337605    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055084    8.196028   12.327427    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612798    5.752198   12.336966    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046270    6.548918   14.609202    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.466549    9.028701   14.612236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539056    6.536933   14.596343    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960245    9.016099   14.627133    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699447    0.014600   16.954054    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978359    7.371238   16.999152    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873095    0.031135   16.958023    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.100501    7.356973   17.013581    ( 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 09:30:34  -193.605319  -1.52
iter:   2 09:33:27  -205.894498  -1.56  -1.88
iter:   3 09:36:22  -189.596070  -1.92  -1.71
iter:   4 09:39:14  -186.395571  -2.62  -2.02
iter:   5 09:42:04  -185.735679  -3.01  -2.32
iter:   6 09:44:54  -185.429149  -3.41  -2.42
iter:   7 09:47:46  -185.359769c -3.34  -2.63
iter:   8 09:50:36  -185.295536c -3.81  -2.69
iter:   9 09:53:27  -185.278978c -3.81  -2.87
iter:  10 09:56:17  -185.274344c -4.51  -3.02
iter:  11 09:59:08  -185.269950c -4.85  -3.09
iter:  12 10:02:02  -185.267425c -4.81  -3.18
iter:  13 10:04:55  -185.276108c -4.77  -3.26
iter:  14 10:07:48  -185.268233c -5.08  -3.19
iter:  15 10:10:16  -185.265977c -5.46  -3.32
iter:  16 10:12:37  -185.265059c -5.69  -3.46
iter:  17 10:14:57  -185.264878c -5.59  -3.55
iter:  18 10:17:18  -185.264235c -5.83  -3.61
iter:  19 10:19:38  -185.264058c -5.95  -3.67
iter:  20 10:21:58  -185.264068c -6.19  -3.73
iter:  21 10:24:18  -185.263704c -6.04  -3.72
iter:  22 10:26:40  -185.263707c -6.03  -3.90
iter:  23 10:29:01  -185.263726c -6.34  -3.98
iter:  24 10:31:21  -185.263743c -6.74  -4.11c
iter:  25 10:33:41  -185.263822c -7.05  -4.16c
iter:  26 10:35:51  -185.263855c -7.13  -4.16c
iter:  27 10:37:50  -185.263924c -7.07  -4.16c
iter:  28 10:39:48  -185.263992c -7.21  -4.29c
iter:  29 10:41:46  -185.264040c -7.43c -4.33c

Converged after 29 iterations.

Dipole moment: (-35.003797, -3.218077, -0.003954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -323.977695
Potential:      +49.561496
External:        +0.000000
XC:             +95.359764
Entropy (-ST):   -3.515691
Local:           -4.449760
--------------------------
Free energy:   -187.021885
Extrapolated:  -185.264040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46982    1.49480
  0   478     -0.45638    1.44239
  0   479     -0.43886    1.36929
  0   480     -0.42163    1.29263

  1   477     -0.39489    1.16619
  1   478     -0.36699    1.02827
  1   479     -0.35923    0.98948
  1   480     -0.34782    0.93248


Fermi level: -0.36134

No gap

Forces in eV/Ang:
  0 Pd   -0.02706   -0.05481   -0.02624
  1 Au   -0.01116    0.00027   -0.24954
  2 Pd    0.04758   -0.01868   -0.04598
  3 Pd    0.08455    0.00331    0.05372
  4 Pd   -0.02019    0.01720   -0.03074
  5 Pd    0.07231   -0.00496    0.02186
  6 Pd    0.00029   -0.00208   -0.09478
  7 Au   -0.08790    0.08746   -0.07739
  8 Pd    0.03146   -0.01082    0.02622
  9 Au    0.07054    0.02419    0.06211
 10 Pd   -0.02211    0.04016   -0.03521
 11 Pd    0.02585    0.02550    0.02666
 12 Au   -0.00944   -0.01909    0.21399
 13 Pd   -0.04175   -0.00339   -0.04651
 14 Pd   -0.00864   -0.05094   -0.01062
 15 Pd    0.01557   -0.01635    0.02861
 16 Pd    0.06127    0.03678    0.04148
 17 Pd   -0.00765   -0.00620   -0.03090
 18 Pd    0.00016    0.00254    0.08022
 19 Pd   -0.04759   -0.02749    0.04106
 20 Pd    0.05278   -0.05302   -0.06841
 21 Pd   -0.03563   -0.01827   -0.02631
 22 Pd    0.00799   -0.04285   -0.00814
 23 Pd    0.06920   -0.04341   -0.04377
 24 Pd   -0.03174   -0.03110    0.01442
 25 Au   -0.04210    0.01046    0.05691
 26 Pd   -0.02334   -0.07884    0.08442
 27 Pd    0.00986    0.02656   -0.02003
 28 Pd   -0.02672    0.03869   -0.02382
 29 Pd   -0.02921    0.02887   -0.08243
 30 Pd    0.04065    0.03427    0.03959
 31 Pd    0.02611   -0.00797    0.04205
 32 Pd    0.03993    0.04238    0.05169
 33 Pd   -0.02811   -0.01552   -0.03481
 34 Pd   -0.05680   -0.03308   -0.06144
 35 Pd   -0.02519   -0.01622   -0.01196
 36 Au    0.09342   -0.08794   -0.26906
 37 Au    0.10502    0.06308   -0.03234
 38 Pd   -0.05070    0.00961   -0.00901
 39 Pd   -0.07145    0.03197   -0.05191
 40 Pd   -0.02852    0.07713   -0.00382
 41 Au   -0.17639    0.03097    0.24452
 42 Pd    0.03881   -0.04396   -0.01828
 43 Pd    0.04968    0.00106    0.04400
 44 Pd    0.02209   -0.02956    0.02704
 45 Pd    0.04413    0.00081    0.01426
 46 Pd   -0.01847   -0.05256    0.02472
 47 Pd   -0.02401    0.01145    0.07653
 48 Pd   -0.06568    0.00934    0.05631
 49 Au    0.00410    0.02290   -0.19869
 50 Au    0.01331    0.01168   -0.19844
 51 Pd    0.04109    0.05197    0.04651
 52 Pd   -0.02294   -0.02888   -0.02595
 53 Pd   -0.05477   -0.00807   -0.11599
 54 Pd   -0.04122   -0.00914   -0.10078
 55 Pd   -0.01560    0.06183   -0.18287
 56 Pd    0.03777    0.05231    0.05010
 57 Au    0.04321   -0.08704    0.16561
 58 Pd    0.02941    0.08367    0.13559
 59 Pd   -0.00471   -0.09169    0.05754
 60 Pd    0.01138    0.01686    0.08833
 61 Au   -0.03263   -0.01429    0.13251
 62 Pd   -0.02571    0.01368    0.01069
 63 Au    0.01864    0.04119    0.17100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690787   -0.034279    9.972692    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147449    2.446230    9.875852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554480   -0.007754    9.985933    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986868    2.459013   10.016430    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384965    3.272625   12.301008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988274    0.819893   12.325879    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.577780    3.295217   12.316955    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153860    0.799103   12.311284    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556076    1.641072   14.649095    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965826    4.094964   14.639545    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373172    1.642982   14.619860    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784229    4.093509   14.608732    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197685    4.921766   17.044394    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781754    2.442694   16.940356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377576    4.900359   16.958566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963436    2.446203   16.955984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.574453    4.934954   10.010265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956368    7.367586   10.007071    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376690    4.914614   10.025552    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.773865    7.366939   10.014414    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228037    8.169135   12.315249    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789675    5.730747   12.316038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368869    8.143260   12.303618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967083    5.738624   12.299236    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385557    6.543455   14.606617    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796507    8.997509   14.664911    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208043    6.559370   14.618325    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633403    9.016089   14.621722    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355985    0.024692   16.952301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624748    7.388697   16.938491    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555638    0.008149   16.956857    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804862    7.372864   16.962722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390894    0.020654   10.019355    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790664    2.457101   10.006119    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849458   -0.008767    9.992010    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245467    2.448146    9.971988    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.706619    3.297004   12.316941    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.249622    0.799999   12.309919    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.164143    3.288306   12.305758    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.770687    0.832929   12.300646    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202292    1.646684   14.643358    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.618299    4.098687   14.662321    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707674    1.633080   14.678619    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137642    4.100982   14.647523    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534098    4.890676   16.961697    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126848    2.459456   16.941812    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718423    4.901819   16.962777    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286663    2.432109   16.964275    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.180413    4.902429   10.014512    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.622555    7.394722    9.928712    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703540    4.931306    9.901847    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151553    7.392235   10.014663    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536320    8.168380   12.303365    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138497    5.758299   12.328142    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050968    8.195789   12.318006    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607730    5.761966   12.320019    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049456    6.554036   14.610801    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.470579    9.022042   14.627070    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542182    6.543587   14.605311    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959995    9.006901   14.632434    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700249    0.018806   16.964374    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977938    7.369520   17.021594    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871600    0.037648   16.960412    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099258    7.359086   17.042589    ( 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 10:44:40  -187.226446  -2.26
iter:   2 10:46:39  -190.419363  -2.19  -2.20
iter:   3 10:48:37  -186.968578  -2.50  -2.01
iter:   4 10:50:35  -185.426963  -3.36  -2.23
iter:   5 10:52:33  -185.360973  -3.95  -2.83
iter:   6 10:54:33  -185.337708c -4.27  -2.95
iter:   7 10:56:32  -185.329635c -4.60  -3.08
iter:   8 10:58:32  -185.324237c -4.47  -3.20
iter:   9 11:00:44  -185.323998c -4.90  -3.35
iter:  10 11:03:14  -185.324052c -5.49  -3.41
iter:  11 11:06:02  -185.321550c -5.74  -3.40
iter:  12 11:08:47  -185.321490c -5.67  -3.56
iter:  13 11:11:26  -185.321115c -5.48  -3.67
iter:  14 11:13:55  -185.321095c -6.17  -3.78
iter:  15 11:16:22  -185.321185c -6.40  -3.87
iter:  16 11:18:51  -185.321599c -6.26  -3.83
iter:  17 11:21:21  -185.320778c -6.21  -3.77
iter:  18 11:23:42  -185.320731c -6.32  -4.03c
iter:  19 11:26:18  -185.320637c -6.79  -4.20c
iter:  20 11:28:54  -185.320625c -6.82  -4.29c
iter:  21 11:31:34  -185.320630c -7.26  -4.42c
iter:  22 11:34:09  -185.320793c -6.87  -4.43c
iter:  23 11:36:42  -185.320622c -7.30  -4.18c
iter:  24 11:39:20  -185.320647c -7.95c -4.62c

Converged after 24 iterations.

Dipole moment: (-35.052347, -3.909856, -0.004832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -328.505113
Potential:      +53.228995
External:        +0.000000
XC:             +96.242866
Entropy (-ST):   -3.515108
Local:           -4.529842
--------------------------
Free energy:   -187.078201
Extrapolated:  -185.320647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47458    1.49538
  0   478     -0.45964    1.43697
  0   479     -0.44288    1.36676
  0   480     -0.42653    1.29397

  1   477     -0.40021    1.16966
  1   478     -0.37079    1.02420
  1   479     -0.36294    0.98494
  1   480     -0.35167    0.92872


Fermi level: -0.36595

No gap

Forces in eV/Ang:
  0 Pd   -0.00335    0.00962   -0.00133
  1 Au   -0.00564   -0.00165   -0.13846
  2 Pd    0.00511    0.02288   -0.00855
  3 Pd   -0.00892   -0.00617   -0.00445
  4 Pd   -0.02760    0.02577    0.04540
  5 Pd   -0.08219   -0.00903    0.00724
  6 Pd   -0.06213   -0.03842   -0.05279
  7 Au   -0.00886    0.02504   -0.06860
  8 Pd   -0.01178   -0.00701   -0.04561
  9 Au   -0.00790    0.01858   -0.00968
 10 Pd    0.01951    0.00329   -0.01705
 11 Pd    0.01569    0.04161    0.07184
 12 Au   -0.01297   -0.01196    0.15871
 13 Pd   -0.01426    0.02260   -0.01781
 14 Pd    0.00422   -0.00245    0.01391
 15 Pd    0.00620    0.00837    0.04387
 16 Pd   -0.01978   -0.01665   -0.01410
 17 Pd   -0.00256    0.01061   -0.06448
 18 Pd    0.00432   -0.00374   -0.02471
 19 Pd    0.00604   -0.00694   -0.01067
 20 Pd   -0.01838    0.04154   -0.03035
 21 Pd    0.00827    0.00178    0.04034
 22 Pd    0.02454    0.07869    0.04682
 23 Pd   -0.01693   -0.02951    0.06488
 24 Pd   -0.02824    0.00806    0.08608
 25 Au    0.00313    0.00897   -0.04367
 26 Pd   -0.01311   -0.04886    0.05878
 27 Pd   -0.00605   -0.00582   -0.02676
 28 Pd    0.00926   -0.00979   -0.00837
 29 Pd    0.00571   -0.00449   -0.04817
 30 Pd    0.00226    0.01244    0.04276
 31 Pd   -0.01425   -0.01373    0.03805
 32 Pd   -0.00153   -0.01416   -0.03054
 33 Pd    0.00735   -0.00307   -0.07952
 34 Pd    0.00065    0.00504   -0.03528
 35 Pd    0.02403    0.00063   -0.00702
 36 Au   -0.01992    0.03872   -0.07120
 37 Au    0.03381    0.01718    0.00856
 38 Pd    0.10757   -0.00095    0.04089
 39 Pd    0.07070   -0.03931    0.05649
 40 Pd    0.01132   -0.01634   -0.04935
 41 Au    0.04206    0.01104   -0.04707
 42 Pd   -0.01341    0.03805   -0.09284
 43 Pd   -0.05340   -0.00325   -0.07091
 44 Pd    0.02069    0.02562    0.03856
 45 Pd    0.02272   -0.01164    0.03966
 46 Pd   -0.01775    0.00181    0.03383
 47 Pd   -0.01821    0.01892    0.07699
 48 Pd    0.01402    0.02208   -0.00649
 49 Au    0.02711   -0.01700   -0.14459
 50 Au    0.00505   -0.00168   -0.11166
 51 Pd   -0.03443   -0.00016   -0.02616
 52 Pd    0.00141    0.05493    0.05691
 53 Pd   -0.07272   -0.06826   -0.06062
 54 Pd   -0.00866   -0.01755   -0.04365
 55 Pd    0.06819   -0.08565   -0.09222
 56 Pd    0.02670   -0.00948    0.04228
 57 Au    0.01589   -0.02872    0.06043
 58 Pd    0.00966    0.02969    0.13026
 59 Pd   -0.00394   -0.03005    0.04227
 60 Pd    0.00456   -0.01710    0.07812
 61 Au   -0.02190   -0.00925    0.06877
 62 Pd   -0.01874   -0.03435    0.01596
 63 Au    0.01581    0.02059    0.09806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688253   -0.038490    9.968785    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.149127    2.444864    9.836979    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558259   -0.006300    9.981836    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991539    2.458516   10.019390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381597    3.276056   12.304060    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.983418    0.818665   12.328475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573911    3.292250   12.307114    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153227    0.803107   12.299434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557346    1.640119   14.645824    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967953    4.098055   14.641020    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374461    1.645240   14.615078    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785838    4.099404   14.616099    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.193930    4.920349   17.081469    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777049    2.443902   16.935482    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377845    4.896835   16.960813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965251    2.445543   16.963065    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.577636    4.936199   10.010949    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955558    7.368245    9.998623    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377174    4.914212   10.027794    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770704    7.364597   10.015952    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228864    8.170294   12.308952    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788853    5.730032   12.320173    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371354    8.146748   12.307880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968156    5.733935   12.304129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381783    6.542432   14.615152    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.795534    8.997649   14.664569    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204889    6.551216   14.626983    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632946    9.016843   14.616417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354024    0.027337   16.950634    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623561    7.390834   16.928379    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558945    0.011725   16.964257    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804854    7.370939   16.970224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393460    0.022447   10.019254    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790082    2.456164    9.995538    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846034   -0.010158    9.984653    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.243677    2.446716    9.967766    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707690    3.301096   12.298925    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.253872    0.802285   12.309193    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.170733    3.289746   12.309465    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774570    0.830476   12.304352    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201450    1.648088   14.638005    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616096    4.101443   14.667571    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707845    1.635875   14.670974    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134297    4.101168   14.641484    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536858    4.890404   16.968651    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131809    2.458230   16.946395    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717251    4.898931   16.969168    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283885    2.432240   16.978019    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.176377    4.904244   10.017100    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.624960    7.395708    9.896303    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704757    4.933219    9.870797    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151773    7.396065   10.014451    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535364    8.171963   12.308280    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129294    5.751955   12.317771    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048342    8.193739   12.309230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613117    5.756153   12.302559    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053792    6.554702   14.615434    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473977    9.016714   14.639575    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544639    6.549163   14.623359    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959488    8.999664   14.639579    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700995    0.019179   16.978666    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976103    7.367599   17.042177    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869086    0.037706   16.963826    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099602    7.361706   17.070365    ( 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 11:43:07  -185.958555  -2.58
iter:   2 11:45:35  -185.674072  -2.77  -2.40
iter:   3 11:47:40  -185.756100c -3.46  -2.64
iter:   4 11:50:13  -185.380541c -3.91  -2.49
iter:   5 11:52:47  -185.366759c -4.61  -3.02
iter:   6 11:55:22  -185.359366c -4.51  -3.19
iter:   7 11:57:54  -185.357865c -5.00  -3.37
iter:   8 12:00:28  -185.356942c -5.25  -3.47
iter:   9 12:03:08  -185.356947c -5.78  -3.54
iter:  10 12:06:02  -185.361134c -5.39  -3.60
iter:  11 12:08:31  -185.357053c -5.50  -3.40
iter:  12 12:10:54  -185.356228c -5.96  -3.68
iter:  13 12:13:13  -185.356125c -6.30  -3.91
iter:  14 12:15:48  -185.355954c -6.64  -3.98
iter:  15 12:18:27  -185.355941c -6.50  -4.05c
iter:  16 12:21:11  -185.355887c -6.46  -4.11c
iter:  17 12:23:42  -185.355768c -6.83  -4.06c
iter:  18 12:26:15  -185.355686c -6.95  -4.28c
iter:  19 12:28:48  -185.355688c -7.42c -4.42c

Converged after 19 iterations.

Dipole moment: (-35.543241, -4.296956, -0.005543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -336.096490
Potential:      +59.596179
External:        +0.000000
XC:             +97.432928
Entropy (-ST):   -3.507270
Local:           -4.534670
--------------------------
Free energy:   -187.109323
Extrapolated:  -185.355688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47822    1.49135
  0   478     -0.46318    1.43226
  0   479     -0.44652    1.36214
  0   480     -0.43074    1.29171

  1   477     -0.40413    1.16587
  1   478     -0.37369    1.01520
  1   479     -0.36583    0.97593
  1   480     -0.35461    0.91996


Fermi level: -0.37065

No gap

Forces in eV/Ang:
  0 Pd    0.00679    0.02674   -0.00606
  1 Au   -0.01067   -0.00033   -0.05458
  2 Pd   -0.00826    0.01171   -0.01596
  3 Pd   -0.03284   -0.00874   -0.02492
  4 Pd    0.03251   -0.01419    0.03191
  5 Pd   -0.03973   -0.00542   -0.01589
  6 Pd   -0.07116   -0.02597   -0.02034
  7 Au   -0.01324    0.03047   -0.04914
  8 Pd   -0.03616    0.01652   -0.02484
  9 Au   -0.08334   -0.02406   -0.00908
 10 Pd    0.01280   -0.01545   -0.00567
 11 Pd    0.03677    0.02054    0.06769
 12 Au    0.02642   -0.00895    0.06359
 13 Pd    0.01574    0.00746    0.00247
 14 Pd   -0.00290    0.01861    0.04142
 15 Pd   -0.00834    0.01924    0.01408
 16 Pd   -0.03657   -0.01809   -0.02564
 17 Pd   -0.00644    0.00478   -0.00292
 18 Pd   -0.00051   -0.00195   -0.03761
 19 Pd    0.02940    0.01096   -0.01329
 20 Pd    0.00535   -0.01721   -0.02502
 21 Pd    0.02810    0.02584    0.05369
 22 Pd   -0.00761    0.04506    0.02991
 23 Pd   -0.06992    0.04904    0.06033
 24 Pd   -0.01008    0.04577    0.08284
 25 Au    0.01587    0.01918   -0.00940
 26 Pd    0.02051   -0.01181    0.00635
 27 Pd   -0.00689   -0.03247   -0.02529
 28 Pd    0.01151   -0.02136    0.00797
 29 Pd    0.01135   -0.01967   -0.01247
 30 Pd   -0.02367   -0.01187    0.00700
 31 Pd   -0.01820    0.00929    0.01939
 32 Pd   -0.01502   -0.01543   -0.03003
 33 Pd    0.02135    0.00514   -0.01575
 34 Pd    0.02793    0.01950    0.00062
 35 Pd    0.02878    0.00692   -0.01902
 36 Au   -0.00975    0.01480   -0.04286
 37 Au    0.00901   -0.01364    0.00096
 38 Pd    0.05038   -0.01242    0.01009
 39 Pd    0.05125   -0.02428    0.03531
 40 Pd    0.04637   -0.03185    0.00232
 41 Au    0.06170    0.00579   -0.03090
 42 Pd   -0.02154    0.03066   -0.02278
 43 Pd   -0.02887   -0.00012   -0.04688
 44 Pd   -0.01154    0.01452    0.01125
 45 Pd   -0.00782   -0.00492   -0.00552
 46 Pd   -0.00442    0.01669    0.01085
 47 Pd   -0.00059    0.00587    0.00389
 48 Pd    0.03714    0.01012   -0.02522
 49 Au   -0.00317   -0.01455   -0.04250
 50 Au    0.00356   -0.02096   -0.06267
 51 Pd   -0.02300   -0.02230   -0.02849
 52 Pd    0.01176    0.00018    0.04825
 53 Pd    0.00023   -0.00425    0.00054
 54 Pd   -0.00816   -0.03036    0.00568
 55 Pd    0.04098   -0.00708   -0.02806
 56 Pd    0.01767   -0.02021    0.00266
 57 Au   -0.03424   -0.01348   -0.01012
 58 Pd   -0.04084   -0.03226    0.05522
 59 Pd    0.02742    0.03230    0.05468
 60 Pd    0.00266   -0.00826    0.00256
 61 Au    0.00532    0.00930    0.03741
 62 Pd    0.00626   -0.01155    0.02054
 63 Au   -0.01245   -0.00720    0.04561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687504   -0.038195    9.965256    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.148703    2.444044    9.807709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559725   -0.004810    9.976810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990953    2.457218   10.018376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385093    3.275295   12.308451    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978689    0.817419   12.327731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563624    3.288128   12.299088    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150262    0.810012   12.286806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553694    1.642081   14.642281    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958272    4.096014   14.641692    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376101    1.644713   14.611578    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791849    4.104680   14.627961    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.195856    4.918427   17.109749    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776522    2.444809   16.933009    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377327    4.896886   16.967545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965092    2.447419   16.968079    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.575751    4.935405   10.008667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954138    7.368860    9.995166    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377232    4.913858   10.025586    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.772253    7.364706   10.015851    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231467    8.166286   12.301851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791700    5.733067   12.328640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370912    8.151881   12.312928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960111    5.738827   12.312870    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378738    6.547780   14.629238    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796639    9.000289   14.665344    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206173    6.545495   14.631898    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632013    9.013122   14.610297    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353825    0.026684   16.950820    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623924    7.389795   16.921289    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557917    0.012104   16.968608    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803058    7.371548   16.976648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393371    0.022343   10.016610    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792218    2.456278    9.989448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847313   -0.008755    9.980894    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245532    2.446632    9.962546    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.708772    3.303253   12.281338    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.257670    0.801758   12.308184    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.177332    3.288973   12.311514    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780830    0.827338   12.308967    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206900    1.645842   14.636930    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620054    4.103900   14.670929    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705788    1.640062   14.666375    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130693    4.101404   14.634228    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536324    4.891009   16.973366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133341    2.457224   16.947029    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716370    4.898911   16.973636    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282528    2.432566   16.984906    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.177993    4.906076   10.015924    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.624970    7.395124    9.873579    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.705978    4.931551    9.844700    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150378    7.395779   10.011733    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536168    8.171722   12.315795    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125880    5.750006   12.312516    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045411    8.188650   12.305213    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619545    5.755591   12.289262    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058413    6.553141   14.617591    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.470968    9.011609   14.645325    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540178    6.547703   14.638941    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963258    9.000033   14.650918    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.701792    0.019067   16.985787    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976229    7.367966   17.059091    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868887    0.037558   16.968406    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.097602    7.361939   17.092190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:32:30  -185.896325  -2.67
iter:   2 12:35:01  -186.011120  -2.83  -2.44
iter:   3 12:37:35  -186.131688c -3.16  -2.47
iter:   4 12:40:12  -185.387479  -3.83  -2.36
iter:   5 12:42:59  -185.381530  -4.58  -3.13
iter:   6 12:45:32  -185.376113c -4.77  -3.21
iter:   7 12:48:05  -185.373371c -4.93  -3.33
iter:   8 12:50:52  -185.372861c -5.35  -3.49
iter:   9 12:53:39  -185.372304c -5.80  -3.56
iter:  10 12:56:34  -185.374022c -5.57  -3.66
iter:  11 12:59:06  -185.372553c -5.68  -3.55
iter:  12 13:01:38  -185.371911c -6.22  -3.76
iter:  13 13:04:11  -185.371774c -6.54  -3.99
iter:  14 13:06:46  -185.371716c -6.74  -4.02c
iter:  15 13:08:59  -185.371628c -6.70  -4.11c
iter:  16 13:11:53  -185.371510c -6.80  -4.13c
iter:  17 13:14:28  -185.371515c -6.99  -4.26c
iter:  18 13:17:00  -185.371444c -6.95  -4.26c
iter:  19 13:19:54  -185.371417c -7.34  -4.46c
iter:  20 13:22:35  -185.371421c -7.21  -4.55c
iter:  21 13:25:09  -185.371422c -7.76c -4.68c

Converged after 21 iterations.

Dipole moment: (-36.142159, -4.505954, -0.004362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.228074
Potential:      +62.918258
External:        +0.000000
XC:             +98.244196
Entropy (-ST):   -3.501458
Local:           -4.555073
--------------------------
Free energy:   -187.122151
Extrapolated:  -185.371422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48027    1.48832
  0   478     -0.46555    1.43029
  0   479     -0.44815    1.35685
  0   480     -0.43305    1.28926

  1   477     -0.40600    1.16109
  1   478     -0.37574    1.01118
  1   479     -0.36799    0.97244
  1   480     -0.35592    0.91231


Fermi level: -0.37350

No gap

Forces in eV/Ang:
  0 Pd    0.01203    0.02345   -0.01507
  1 Au   -0.00630   -0.00008   -0.02335
  2 Pd   -0.01011    0.00348   -0.02220
  3 Pd   -0.02628    0.00003   -0.01340
  4 Pd    0.01605    0.00902    0.00994
  5 Pd   -0.00075    0.00007   -0.02731
  6 Pd    0.00016    0.00284   -0.01612
  7 Au    0.00694   -0.02691   -0.00898
  8 Pd   -0.02275   -0.01103   -0.01175
  9 Au    0.00798   -0.01184   -0.00784
 10 Pd    0.00048   -0.00755    0.02313
 11 Pd   -0.01582   -0.00501    0.03620
 12 Au    0.02029    0.00083   -0.00038
 13 Pd    0.01978    0.00217    0.00757
 14 Pd   -0.00555    0.01776    0.02635
 15 Pd   -0.00495    0.00770   -0.02582
 16 Pd   -0.02427   -0.01833   -0.02475
 17 Pd    0.00088    0.00096    0.04827
 18 Pd   -0.00507    0.00177    0.02668
 19 Pd    0.01658    0.01077   -0.00049
 20 Pd   -0.01872    0.00959   -0.00866
 21 Pd   -0.01090    0.00147    0.03014
 22 Pd    0.00298    0.00994    0.01168
 23 Pd   -0.01875    0.01752    0.02523
 24 Pd   -0.01077    0.00320    0.04454
 25 Au    0.03574    0.01516   -0.02186
 26 Pd    0.02139    0.02318   -0.01239
 27 Pd   -0.01560   -0.01166   -0.00368
 28 Pd    0.00414   -0.01388   -0.00854
 29 Pd    0.00377   -0.01733    0.01577
 30 Pd   -0.01428   -0.01272   -0.02851
 31 Pd   -0.00282    0.00233    0.01220
 32 Pd   -0.00640   -0.01590   -0.00537
 33 Pd    0.01510    0.00461    0.04079
 34 Pd    0.01897    0.01152    0.03063
 35 Pd    0.02127    0.00740   -0.03112
 36 Au   -0.03532    0.01807   -0.00697
 37 Au   -0.00784   -0.01749   -0.00271
 38 Pd    0.01559    0.00467    0.00268
 39 Pd    0.00904   -0.02299   -0.01163
 40 Pd    0.02236   -0.02892    0.02657
 41 Au    0.04174   -0.00155   -0.04548
 42 Pd   -0.00687    0.01597   -0.00099
 43 Pd   -0.03267   -0.00635   -0.02075
 44 Pd   -0.01854    0.01210    0.00998
 45 Pd   -0.02125    0.00377   -0.02700
 46 Pd    0.00595    0.01151    0.00622
 47 Pd    0.00937    0.00428   -0.02254
 48 Pd    0.02885   -0.00240   -0.02293
 49 Au    0.00671   -0.00943   -0.00405
 50 Au    0.00050   -0.00925   -0.03898
 51 Pd   -0.02061   -0.01521   -0.02183
 52 Pd   -0.00212   -0.00008    0.02647
 53 Pd    0.01891    0.01564    0.01298
 54 Pd    0.01500    0.00124   -0.00188
 55 Pd    0.01922   -0.01164    0.02098
 56 Pd   -0.00548   -0.02313   -0.01770
 57 Au   -0.00773    0.01041   -0.01037
 58 Pd   -0.03033   -0.01552    0.02501
 59 Pd   -0.00731    0.03610    0.02983
 60 Pd    0.00403    0.00318   -0.01701
 61 Au   -0.01075    0.00994    0.03220
 62 Pd   -0.00047   -0.01702    0.01700
 63 Au    0.00102   -0.00050    0.00640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688577   -0.035545    9.962095    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147612    2.443811    9.793521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559308   -0.004001    9.972074    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988160    2.456864   10.016861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387757    3.276578   12.310904    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977522    0.816986   12.324248    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560460    3.287117   12.293573    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.149410    0.809436   12.281043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549988    1.641040   14.639781    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957312    4.094274   14.641415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376507    1.644006   14.613177    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791794    4.105965   14.636571    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.198847    4.917748   17.120383    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778451    2.445444   16.932757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376406    4.898688   16.972759    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964595    2.448820   16.966640    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.572567    4.933072   10.005166    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953775    7.369155    9.999784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376618    4.913993   10.029069    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774398    7.365821   10.016096    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230161    8.166165   12.297945    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790765    5.733916   12.334819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371404    8.154630   12.316014    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956074    5.741823   12.318470    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376031    6.549397   14.639497    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801165    9.003133   14.663016    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208988    6.545868   14.632820    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629804    9.010825   14.607808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354110    0.025020   16.949481    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624260    7.387519   16.920310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556194    0.010968   16.966741    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802374    7.371856   16.980605    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392896    0.020582   10.015516    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794522    2.456734    9.992256    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849567   -0.007175    9.983024    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.248704    2.447415    9.956957    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.705303    3.305519   12.272571    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258947    0.800088   12.307293    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.181301    3.289449   12.312574    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783424    0.823588   12.308545    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211069    1.642151   14.639744    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625041    4.104737   14.668087    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704641    1.643058   14.664246    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125656    4.100635   14.629581    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534123    4.892611   16.976427    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131575    2.457377   16.944086    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716603    4.899894   16.976092    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283024    2.433447   16.985061    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.181620    4.906494   10.013146    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.626046    7.393859    9.864104    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706536    4.929995    9.829999    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.147518    7.394234   10.008467    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535896    8.171694   12.321349    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126421    5.751006   12.311257    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046096    8.187229   12.302624    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624040    5.754029   12.286008    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059493    6.550185   14.616644    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469669    9.010530   14.647541    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535384    6.546302   14.648537    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963269    9.003723   14.658681    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702670    0.019503   16.986846    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.974411    7.369159   17.069529    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868404    0.035229   16.972045    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.097479    7.362473   17.101166    ( 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 13:28:48  -185.658744  -3.11
iter:   2 13:31:22  -187.565467  -2.87  -2.59
iter:   3 13:33:49  -185.470112  -3.19  -2.17
iter:   4 13:36:00  -185.382313  -4.23  -2.87
iter:   5 13:38:34  -185.382183c -4.75  -3.35
iter:   6 13:41:02  -185.378220c -5.29  -3.33
iter:   7 13:43:30  -185.376700c -5.32  -3.52
iter:   8 13:46:00  -185.376590c -5.65  -3.69
iter:   9 13:48:41  -185.376580c -6.12  -3.77
iter:  10 13:51:13  -185.376431c -6.30  -3.82
iter:  11 13:53:53  -185.376270c -6.00  -3.83
iter:  12 13:56:25  -185.376205c -6.46  -4.09c
iter:  13 13:59:06  -185.376126c -6.80  -4.20c
iter:  14 14:01:55  -185.376146c -7.13  -4.22c
iter:  15 14:04:29  -185.376152c -7.05  -4.34c
iter:  16 14:07:00  -185.376006c -7.12  -4.20c
iter:  17 14:09:30  -185.375999c -7.18  -4.46c
iter:  18 14:12:05  -185.375974c -7.45c -4.61c

Converged after 18 iterations.

Dipole moment: (-36.511886, -4.490811, -0.003912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -342.558769
Potential:      +64.858992
External:        +0.000000
XC:             +98.630858
Entropy (-ST):   -3.500416
Local:           -4.556846
--------------------------
Free energy:   -187.126182
Extrapolated:  -185.375974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48198    1.48814
  0   478     -0.46748    1.43100
  0   479     -0.44926    1.35400
  0   480     -0.43439    1.28732

  1   477     -0.40747    1.15967
  1   478     -0.37681    1.00777
  1   479     -0.36949    0.97117
  1   480     -0.35691    0.90853


Fermi level: -0.37526

No gap

Forces in eV/Ang:
  0 Pd    0.00544    0.00466   -0.01890
  1 Au    0.00082   -0.00157    0.00373
  2 Pd   -0.00202   -0.00406   -0.02114
  3 Pd   -0.00321    0.00551   -0.00854
  4 Pd    0.00460   -0.00394    0.00597
  5 Pd    0.01884    0.00784   -0.01031
  6 Pd    0.01459    0.00742    0.00141
  7 Au    0.00828   -0.00034   -0.00127
  8 Pd    0.00502    0.00605   -0.02036
  9 Au   -0.00360   -0.00261   -0.00519
 10 Pd   -0.00240   -0.01280    0.00221
 11 Pd    0.00617   -0.01303    0.00579
 12 Au    0.00966    0.00373   -0.03765
 13 Pd    0.01258   -0.00252    0.01877
 14 Pd   -0.00412    0.00981    0.02097
 15 Pd   -0.00800   -0.00546   -0.02501
 16 Pd   -0.00457   -0.00163   -0.01162
 17 Pd    0.00100   -0.00254    0.05422
 18 Pd   -0.00186    0.00580    0.03912
 19 Pd    0.00174   -0.00239    0.00725
 20 Pd    0.00435   -0.00499   -0.01052
 21 Pd   -0.00765   -0.00457    0.01263
 22 Pd   -0.00480   -0.01942    0.01501
 23 Pd    0.00143    0.00158    0.01112
 24 Pd   -0.00527    0.01287    0.01506
 25 Au   -0.01146   -0.01532   -0.00736
 26 Pd    0.00215    0.01282   -0.01275
 27 Pd    0.01561    0.00146   -0.00559
 28 Pd   -0.00916   -0.00476   -0.00157
 29 Pd    0.00553   -0.00822    0.02193
 30 Pd    0.00169   -0.00344   -0.02024
 31 Pd    0.00287    0.00309   -0.00490
 32 Pd    0.00083   -0.00366   -0.00372
 33 Pd    0.00104    0.00523    0.04542
 34 Pd    0.00692   -0.00504    0.02366
 35 Pd    0.00355    0.00019   -0.02745
 36 Au    0.00325   -0.00462   -0.00933
 37 Au   -0.00973   -0.00395    0.00482
 38 Pd   -0.02320    0.00142    0.01049
 39 Pd   -0.01371    0.00314    0.00094
 40 Pd   -0.00741    0.00185    0.00949
 41 Au   -0.02079   -0.00437   -0.01553
 42 Pd    0.00485   -0.00745   -0.01015
 43 Pd    0.01494   -0.00909   -0.01035
 44 Pd   -0.01377   -0.00365   -0.00239
 45 Pd   -0.01170    0.00734   -0.01957
 46 Pd    0.00644    0.00856   -0.00042
 47 Pd    0.00853    0.00302   -0.02329
 48 Pd    0.00501   -0.00075   -0.00147
 49 Au    0.00023   -0.00437    0.02794
 50 Au    0.00276    0.00301   -0.01017
 51 Pd    0.00359   -0.00701   -0.00568
 52 Pd   -0.00187   -0.00654    0.01270
 53 Pd    0.02105    0.00850    0.00104
 54 Pd    0.00352    0.00854    0.00359
 55 Pd   -0.01124    0.01890    0.01103
 56 Pd   -0.00896    0.00799   -0.00997
 57 Au   -0.01203    0.00808   -0.01306
 58 Pd   -0.00449   -0.00606    0.00385
 59 Pd    0.00191    0.00328    0.00553
 60 Pd    0.00573    0.00286   -0.02186
 61 Au   -0.00313    0.00896    0.01821
 62 Pd   -0.00262   -0.00505    0.02461
 63 Au   -0.01000    0.00074   -0.00952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689658   -0.033844    9.959436    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.147186    2.443680    9.792022    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558712   -0.004112    9.968663    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986583    2.457386   10.015197    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388872    3.276508   12.312505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978831    0.817779   12.322032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560928    3.287499   12.292485    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150039    0.809230   12.279605    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549387    1.641438   14.636506    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956482    4.093524   14.640519    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376449    1.642213   14.614060    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792529    4.104787   14.639696    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200889    4.917973   17.117450    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780620    2.445502   16.935056    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375720    4.900544   16.976458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963469    2.448697   16.963292    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.570713    4.931972   10.002708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953843    7.369011   10.007171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376256    4.914692   10.034047    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775479    7.365932   10.016746    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230021    8.166004   12.295885    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789772    5.733656   12.337961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371090    8.153763   12.318748    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954987    5.742739   12.321533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374682    6.551441   14.644181    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801101    9.002192   14.661036    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210051    6.547523   14.631609    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631015    9.010303   14.606675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353410    0.023696   16.948971    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625149    7.385749   16.922869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555709    0.010139   16.963804    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802371    7.372273   16.980869    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392645    0.019378   10.014459    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795353    2.457490    9.998166    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851222   -0.007190    9.986500    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.250395    2.447768    9.952654    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.704477    3.305631   12.269840    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258273    0.799275   12.307786    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.180402    3.289606   12.314254    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783002    0.822722   12.308888    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211455    1.641138   14.641404    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.624525    4.104348   14.664595    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704756    1.643162   14.661984    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125732    4.099320   14.626866    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532005    4.892949   16.976808    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129635    2.458231   16.941177    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717269    4.901389   16.976532    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284143    2.434278   16.982185    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.183638    4.906641   10.011983    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.626502    7.392725    9.865940    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706957    4.929764    9.826414    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.146748    7.392709   10.006685    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535692    8.171324   12.324498    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128845    5.751918   12.311135    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046797    8.187835   12.302536    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624267    5.755241   12.286762    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058690    6.550209   14.615413    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467901    9.011260   14.646357    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533585    6.545206   14.651558    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963450    9.005243   14.661203    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703558    0.019696   16.984342    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.973420    7.370544   17.073347    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867933    0.033578   16.975713    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.096504    7.362768   17.101116    ( 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 14:15:46  -185.402012  -3.70
iter:   2 14:18:18  -185.606420  -3.87  -3.13
iter:   3 14:20:52  -185.387351c -4.16  -2.63
iter:   4 14:23:23  -185.378971c -5.14  -3.31
iter:   5 14:25:59  -185.378552c -5.67  -3.72
iter:   6 14:28:31  -185.378413c -5.86  -3.83
iter:   7 14:31:02  -185.378331c -6.06  -3.96
iter:   8 14:33:36  -185.378348c -6.31  -4.09c
iter:   9 14:36:09  -185.378578c -6.50  -4.20c
iter:  10 14:38:51  -185.378333c -6.73  -4.01c
iter:  11 14:41:29  -185.378255c -6.88  -4.30c
iter:  12 14:44:19  -185.378248c -7.07  -4.42c
iter:  13 14:46:53  -185.378243c -7.45c -4.53c

Converged after 13 iterations.

Dipole moment: (-36.220102, -4.321736, -0.002888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -342.716077
Potential:      +65.002027
External:        +0.000000
XC:             +98.638121
Entropy (-ST):   -3.500633
Local:           -4.551998
--------------------------
Free energy:   -187.128559
Extrapolated:  -185.378243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48256    1.48902
  0   478     -0.46809    1.43207
  0   479     -0.44976    1.35466
  0   480     -0.43434    1.28554

  1   477     -0.40793    1.16024
  1   478     -0.37721    1.00804
  1   479     -0.36974    0.97070
  1   480     -0.35706    0.90753


Fermi level: -0.37560

No gap

Forces in eV/Ang:
  0 Pd   -0.00533   -0.01555   -0.00155
  1 Au    0.00484    0.00091    0.01086
  2 Pd    0.00514   -0.00689   -0.00538
  3 Pd    0.01539    0.00651   -0.00407
  4 Pd   -0.00948   -0.00416    0.00388
  5 Pd    0.00452    0.00173   -0.00820
  6 Pd    0.01240    0.00442   -0.00600
  7 Au    0.00420   -0.00282   -0.00867
  8 Pd    0.01206   -0.01064   -0.00820
  9 Au    0.02157    0.01104    0.01969
 10 Pd   -0.00064    0.00899    0.00894
 11 Pd   -0.02077   -0.00274   -0.00120
 12 Au   -0.00488    0.00285   -0.03210
 13 Pd   -0.00826   -0.00087    0.00992
 14 Pd   -0.00288   -0.00754   -0.00460
 15 Pd   -0.00113   -0.00770   -0.01529
 16 Pd    0.01331    0.00892   -0.00307
 17 Pd    0.00500   -0.00076    0.02110
 18 Pd    0.00425    0.00548    0.01692
 19 Pd   -0.01326   -0.01076    0.00394
 20 Pd    0.00510    0.00683   -0.00117
 21 Pd    0.00038   -0.00454   -0.00067
 22 Pd    0.00258   -0.00871   -0.00602
 23 Pd    0.01335   -0.01255   -0.00037
 24 Pd   -0.00234   -0.01877    0.00128
 25 Au    0.00128   -0.00549   -0.00039
 26 Pd   -0.00928    0.00806   -0.00304
 27 Pd   -0.00554    0.00607    0.00273
 28 Pd   -0.01131    0.00979   -0.00004
 29 Pd   -0.00569    0.00678    0.00920
 30 Pd    0.00522    0.00630   -0.01516
 31 Pd    0.00720    0.00102   -0.00836
 32 Pd    0.00830    0.00544   -0.00343
 33 Pd   -0.00352    0.00317    0.01754
 34 Pd   -0.00411   -0.00982    0.00614
 35 Pd   -0.01523   -0.00264   -0.00249
 36 Au    0.00548   -0.00048   -0.01318
 37 Au    0.00454    0.00885   -0.00618
 38 Pd   -0.01114    0.00183   -0.00790
 39 Pd   -0.01122    0.01021   -0.00322
 40 Pd   -0.02085    0.00138    0.00821
 41 Au   -0.00423    0.00209   -0.00001
 42 Pd    0.00791   -0.01005   -0.01283
 43 Pd    0.00332    0.00378   -0.00099
 44 Pd    0.00356   -0.00933   -0.00675
 45 Pd    0.00226   -0.00089   -0.00371
 46 Pd   -0.00023   -0.00671   -0.01417
 47 Pd    0.00623   -0.00029   -0.01308
 48 Pd   -0.01318   -0.00338    0.00951
 49 Au    0.00027   -0.00033    0.01803
 50 Au   -0.00086    0.00607    0.00365
 51 Pd    0.01421    0.00548    0.00409
 52 Pd   -0.00598   -0.00211   -0.00014
 53 Pd   -0.00605   -0.00433   -0.00462
 54 Pd    0.00087    0.00229   -0.00665
 55 Pd   -0.00850    0.00407    0.00019
 56 Pd   -0.00557    0.00193   -0.00351
 57 Au    0.01450    0.00037    0.01334
 58 Pd    0.01045    0.01136   -0.00079
 59 Pd   -0.01835   -0.01298   -0.00246
 60 Pd    0.00815    0.00683   -0.01071
 61 Au   -0.00275    0.00022    0.00860
 62 Pd   -0.00553    0.00580    0.00189
 63 Au   -0.00298    0.00354   -0.01359

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    69.862    69.861   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    304.086   304.086   1.2% |
Hamiltonian:                                36.497     0.167   0.0% |
 Atomic:                                     5.897     3.617   0.0% |
  XC Correction:                             2.280     2.280   0.0% |
 Calculate atomic Hamiltonians:             23.032    23.032   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 7.268     7.268   0.0% |
LCAO initialization:                       253.852     0.394   0.0% |
 LCAO eigensolver:                          10.688     0.005   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.115     0.115   0.0% |
  Distribute overlap matrix:                 0.622     0.622   0.0% |
  Orbital Layouts:                           1.646     1.646   0.0% |
  Potential matrix:                          7.997     7.997   0.0% |
  Sum over cells:                            0.122     0.122   0.0% |
 LCAO to grid:                             240.277   240.277   0.9% |
 Set positions (LCAO WFS):                   2.492     0.578   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.428     1.428   0.0% |
  ST tci:                                    0.394     0.394   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.119     1.119   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               25082.804  1190.894   4.6% |-|
 Davidson:                               21336.379  4171.367  16.1% |-----|
  Apply H:                                1847.025  1813.440   7.0% |--|
   HMM T:                                   33.586    33.586   0.1% |
  Subspace diag:                          3417.676     0.051   0.0% |
   calc_h_matrix:                         2396.334   634.272   2.5% ||
    Apply H:                              1762.061  1727.560   6.7% |--|
     HMM T:                                 34.501    34.501   0.1% |
   diagonalize:                             78.487    78.487   0.3% |
   rotate_psi:                             942.805   942.805   3.6% ||
  calc. matrices:                         7469.481  3873.375  15.0% |-----|
   Apply H:                               3596.106  3528.635  13.6% |----|
    HMM T:                                  67.471    67.471   0.3% |
  diagonalize:                            2691.002  2691.002  10.4% |---|
  rotate_psi:                             1739.828  1739.828   6.7% |--|
 Density:                                 1641.219     0.010   0.0% |
  Atomic density matrices:                   6.428     6.428   0.0% |
  Mix:                                     633.247   633.247   2.4% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                         1001.321  1001.313   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              836.959     3.637   0.0% |
  Atomic:                                  160.360   111.995   0.4% |
   XC Correction:                           48.365    48.365   0.2% |
  Calculate atomic Hamiltonians:           512.514   512.514   2.0% ||
  Communicate:                               0.398     0.398   0.0% |
  Poisson:                                   1.978     1.978   0.0% |
  XC 3D grid:                              158.072   158.072   0.6% |
 Orthonormalize:                            77.352     0.004   0.0% |
  calc_s_matrix:                            13.392    13.392   0.1% |
  inverse-cholesky:                          1.114     1.114   0.0% |
  projections:                              43.040    43.040   0.2% |
  rotate_psi_s:                             19.803    19.803   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     105.197   105.197   0.4% |
-------------------------------------------------------------------
Total:                                             25853.498 100.0%

Memory usage: 2.08 GiB
Date: Wed Mar 29 14:47:48 2023
