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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 17:41:33 2023
Arch:   x86_64
Pid:    88589
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: -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: 253.54 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Au               
                 Au     Pd    APd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Au     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 Au     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 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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 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 Au     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 Au    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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:48:44  -241.418834
iter:   2 17:51:07  -223.858540  -1.30  -1.20
iter:   3 17:53:32  -216.808047  -1.40  -1.27
iter:   4 17:55:58  -241.188122  -0.82  -1.32
iter:   5 17:58:25  -203.229509  -0.93  -1.35
iter:   6 18:00:51  -191.639684  -1.81  -1.75
iter:   7 18:03:17  -188.472834  -2.16  -1.81
iter:   8 18:05:43  -187.667305  -2.33  -1.87
iter:   9 18:08:10  -186.970357  -2.22  -1.97
iter:  10 18:10:36  -186.755918  -2.74  -2.07
iter:  11 18:13:01  -186.311963  -3.07  -2.14
iter:  12 18:15:38  -186.020093  -3.01  -2.22
iter:  13 18:18:16  -185.896875c -3.04  -2.35
iter:  14 18:20:55  -185.834982c -3.53  -2.48
iter:  15 18:23:32  -185.808563c -3.77  -2.57
iter:  16 18:26:10  -185.888380c -3.77  -2.70
iter:  17 18:28:48  -185.800982c -3.86  -2.61
iter:  18 18:31:24  -185.762039c -4.10  -2.82
iter:  19 18:34:01  -185.756882c -4.67  -3.03
iter:  20 18:36:39  -185.754686c -5.08  -3.12
iter:  21 18:39:17  -185.753088c -4.67  -3.21
iter:  22 18:41:53  -185.756055c -5.02  -3.31
iter:  23 18:44:31  -185.752633c -5.18  -3.29
iter:  24 18:47:10  -185.750347c -5.84  -3.45
iter:  25 18:49:48  -185.750522c -5.76  -3.58
iter:  26 18:52:24  -185.750221c -5.84  -3.63
iter:  27 18:55:02  -185.750000c -6.14  -3.76
iter:  28 18:57:38  -185.750030c -6.22  -3.81
iter:  29 19:00:15  -185.750307c -6.56  -3.81
iter:  30 19:02:53  -185.749791c -6.49  -3.84
iter:  31 19:05:31  -185.749954c -6.48  -3.97
iter:  32 19:08:08  -185.749943c -6.79  -4.14c
iter:  33 19:10:46  -185.749886c -7.23  -4.21c
iter:  34 19:13:23  -185.749853c -7.03  -4.31c
iter:  35 19:16:00  -185.750213c -6.87  -4.39c
iter:  36 19:18:38  -185.749837c -7.08  -4.17c
iter:  37 19:21:16  -185.749865c -7.97c -4.64c

Converged after 37 iterations.

Dipole moment: (-29.622340, 1.322120, 0.017833) |e|*Ang

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

Kinetic:       -314.334376
Potential:      +39.727910
External:        +0.000000
XC:             +95.101051
Entropy (-ST):   -3.598291
Local:           -4.445304
--------------------------
Free energy:   -187.549010
Extrapolated:  -185.749865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46656    1.49872
  0   478     -0.44281    1.40439
  0   479     -0.42689    1.33571
  0   480     -0.41738    1.29289

  1   477     -0.38183    1.12335
  1   478     -0.37941    1.11140
  1   479     -0.36297    1.02967
  1   480     -0.34227    0.92631


Fermi level: -0.35704

No gap

Forces in eV/Ang:
  0 Au   -0.19922    0.01127   -0.42405
  1 Pd    0.05783    0.10790    0.05027
  2 Au    0.09953    0.17288   -0.44230
  3 Pd   -0.07469    0.12088    0.11342
  4 Pd   -0.05524   -0.01753    0.08047
  5 Pd    0.08514    0.06127    0.23660
  6 Pd   -0.05475   -0.02534   -0.05580
  7 Pd    0.03098    0.15899    0.37693
  8 Pd   -0.08384   -0.14084   -0.06111
  9 Au   -0.11211   -0.22937   -0.01520
 10 Pd    0.09543   -0.15945   -0.05402
 11 Pd    0.24030   -0.16329   -0.03946
 12 Pd   -0.20278   -0.14006   -0.05545
 13 Pd    0.03059   -0.01635   -0.12521
 14 Pd    0.15022   -0.16360    0.18091
 15 Pd   -0.00874   -0.09145   -0.00116
 16 Pd    0.11814   -0.01823    0.11873
 17 Pd   -0.07275   -0.09940    0.12749
 18 Pd   -0.19471    0.12192    0.08632
 19 Pd   -0.20711   -0.11831    0.00043
 20 Pd   -0.15128    0.11903    0.42019
 21 Pd   -0.20480    0.02791    0.08016
 22 Pd    0.04669   -0.09847   -0.05080
 23 Pd   -0.09806    0.01085   -0.25772
 24 Au    0.39502   -0.09617   -0.20966
 25 Pd    0.26204    0.17629   -0.08026
 26 Pd   -0.04855   -0.00161   -0.06672
 27 Pd   -0.00097    0.15500   -0.21992
 28 Pd    0.08653    0.12140   -0.11215
 29 Au   -0.11223    0.17079    0.43098
 30 Pd   -0.08728    0.11880   -0.11291
 31 Pd    0.08795    0.04007    0.09128
 32 Pd    0.12175    0.00928    0.05327
 33 Au   -0.08821   -0.17564   -0.41473
 34 Pd   -0.05365   -0.11940    0.08394
 35 Pd    0.06889   -0.12554   -0.00265
 36 Pd    0.12361   -0.27015    0.27419
 37 Pd   -0.08856    0.14947    0.09126
 38 Pd   -0.00008   -0.23437    0.38963
 39 Pd   -0.02931   -0.11614    0.22213
 40 Pd   -0.09956    0.14057   -0.02684
 41 Pd   -0.12057   -0.18766   -0.06276
 42 Pd    0.09515    0.12261   -0.05830
 43 Pd   -0.03803   -0.08083   -0.21030
 44 Pd   -0.03477   -0.07615    0.09102
 45 Pd    0.03906   -0.14124   -0.08420
 46 Au    0.10717   -0.17914    0.43445
 47 Pd   -0.07228   -0.12084   -0.08230
 48 Au   -0.31125   -0.07016   -0.67046
 49 Au    0.10139    0.30989   -0.66778
 50 Au    0.41679   -0.24345   -0.64824
 51 Pd    0.22035    0.13305    0.06164
 52 Pd   -0.13947   -0.05797   -0.07411
 53 Pd    0.30502    0.05212    0.19168
 54 Pd    0.23090    0.24349    0.25766
 55 Au   -0.00175   -0.00442    0.71200
 56 Pd    0.19976    0.12304   -0.22097
 57 Pd   -0.16387    0.04326   -0.07586
 58 Pd   -0.43927   -0.04323   -0.23169
 59 Au   -0.12967    0.38868   -0.21808
 60 Pd    0.16167    0.19651    0.05770
 61 Au   -0.12919   -0.05265    0.81068
 62 Pd   -0.15758    0.15785    0.04383
 63 Pd    0.07627    0.11294   -0.01327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682350    0.001127    9.957595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126820    2.468162   10.005027    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549753    0.017288    9.955770    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951096    2.469460   10.011342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371806    3.274743   12.324880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967079    0.825251   12.340492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534326    3.273962   12.311252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124135    0.835023   12.354525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531417    1.624164   14.627554    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.947354    4.072683   14.632145    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386872    1.622303   14.628264    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820124    4.079291   14.629719    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194581    4.900738   16.944953    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799153    2.455737   16.937977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.392351    4.898384   16.968589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957691    2.448227   16.950382    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551614    4.912922   10.011873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951290    7.362176   10.012749    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357858    4.926936   10.008632    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775383    7.360285   10.000043    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199730    8.203143   12.358851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775614    5.736659   12.324848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381998    8.181393   12.311753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948759    5.734953   12.291060    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.416832    6.543375   14.612699    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.822298    9.027993   14.625639    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210003    6.552832   14.626994    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633525    9.025864   14.611673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385982    0.012140   16.939282    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622400    7.389195   16.993596    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531073    0.011880   16.939207    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804888    7.376124   16.959626    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389505    0.000928   10.005327    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787273    2.439808    9.958527    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859378   -0.011940   10.008394    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290396    2.444818    9.999735    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714633    3.249481   12.344252    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274652    0.834071   12.325958    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214850    3.253059   12.355795    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793162    0.807510   12.339046    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204902    1.652305   14.630981    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621566    4.076854   14.627389    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711787    1.650509   14.627835    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117234    4.087537   14.612635    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536324    4.907129   16.959599    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124942    2.443248   16.942077    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.712989    4.896830   16.993942    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276279    2.445288   16.942267    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183733    4.907728    9.932954    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643762    7.403105    9.933222    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.743950    4.890399    9.935176    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143071    7.385421   10.006164    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525854    8.185444   12.309421    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.151539    5.739080   12.336001    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075477    8.215589   12.342599    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633447    5.733426   12.388032    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072363    6.565296   14.611568    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454765    9.014690   14.626079    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.495874    6.548669   14.610497    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945598    9.049232   14.611857    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718439    0.019651   16.956268    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945646    7.366851   17.031566    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848984    0.015785   16.954880    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128663    7.383411   16.949170    ( 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 19:25:47  -194.848338  -1.45
iter:   2 19:28:24  -201.993026  -1.59  -1.86
iter:   3 19:31:04  -190.207514  -1.99  -1.76
iter:   4 19:33:45  -187.807625  -2.57  -2.04
iter:   5 19:36:22  -186.526166  -2.97  -2.19
iter:   6 19:39:04  -186.267992  -3.26  -2.45
iter:   7 19:41:45  -186.161721c -3.39  -2.57
iter:   8 19:44:26  -186.135437c -3.72  -2.70
iter:   9 19:47:10  -186.111149c -3.78  -2.79
iter:  10 19:49:54  -186.099093c -4.36  -2.91
iter:  11 19:52:37  -186.095326c -4.80  -3.02
iter:  12 19:55:17  -186.095444c -4.87  -3.07
iter:  13 19:57:54  -186.088722c -4.83  -3.07
iter:  14 20:00:35  -186.087128c -5.02  -3.21
iter:  15 20:03:12  -186.086899c -5.11  -3.28
iter:  16 20:05:54  -186.087015c -5.43  -3.31
iter:  17 20:08:17  -186.086366c -5.41  -3.40
iter:  18 20:10:45  -186.087802c -5.51  -3.46
iter:  19 20:13:20  -186.085595c -5.55  -3.38
iter:  20 20:15:52  -186.085122c -5.88  -3.61
iter:  21 20:18:25  -186.084758c -5.87  -3.68
iter:  22 20:20:58  -186.085709c -5.76  -3.74
iter:  23 20:23:32  -186.084864c -6.03  -3.80
iter:  24 20:26:07  -186.084811c -6.19  -3.92
iter:  25 20:28:43  -186.084772c -6.57  -3.86
iter:  26 20:31:17  -186.084716c -6.94  -4.05c
iter:  27 20:33:52  -186.084700c -6.95  -4.10c
iter:  28 20:36:26  -186.084909c -6.87  -4.15c
iter:  29 20:39:01  -186.084726c -7.13  -4.22c
iter:  30 20:41:36  -186.084747c -7.06  -4.30c
iter:  31 20:44:11  -186.084884c -7.18  -4.16c
iter:  32 20:46:46  -186.084829c -7.50c -4.36c

Converged after 32 iterations.

Dipole moment: (-27.355926, -0.531358, 0.025899) |e|*Ang

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

Kinetic:       -334.223456
Potential:      +56.927088
External:        +0.000000
XC:             +97.427043
Entropy (-ST):   -3.604178
Local:           -4.413415
--------------------------
Free energy:   -187.886918
Extrapolated:  -186.084829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47098    1.49088
  0   478     -0.44969    1.40599
  0   479     -0.43036    1.32222
  0   480     -0.42618    1.30337

  1   477     -0.39157    1.13926
  1   478     -0.38571    1.11044
  1   479     -0.36466    1.00566
  1   480     -0.34833    0.92415


Fermi level: -0.36353

No gap

Forces in eV/Ang:
  0 Au    0.01270    0.00295   -0.12809
  1 Pd    0.02793   -0.07015    0.06480
  2 Au   -0.05605    0.06813   -0.09031
  3 Pd   -0.00290    0.04952    0.10449
  4 Pd    0.04483   -0.02614   -0.02568
  5 Pd   -0.01793    0.03809   -0.04433
  6 Pd    0.00803   -0.02465   -0.02103
  7 Pd   -0.00391   -0.03411   -0.09910
  8 Pd    0.02883    0.01382    0.02001
  9 Au    0.02329    0.02995    0.04553
 10 Pd    0.01669   -0.00455    0.02007
 11 Pd   -0.02693   -0.06891    0.00468
 12 Pd   -0.01374   -0.03017   -0.04949
 13 Pd   -0.02039   -0.01548   -0.06159
 14 Pd    0.01899   -0.04416   -0.00012
 15 Pd    0.00173   -0.06354   -0.02564
 16 Pd    0.04771   -0.00324    0.02729
 17 Pd   -0.03473   -0.00380    0.03492
 18 Pd   -0.07667   -0.01063    0.03906
 19 Pd   -0.00926    0.02136    0.04905
 20 Pd    0.03956    0.05518   -0.12342
 21 Pd    0.06562   -0.12781   -0.17520
 22 Pd   -0.04201    0.10983   -0.06348
 23 Pd   -0.02291   -0.01726    0.04963
 24 Au   -0.21697    0.06057    0.21949
 25 Pd   -0.05097    0.03046    0.08171
 26 Pd    0.09882    0.05023    0.23782
 27 Pd    0.02772   -0.02285    0.07287
 28 Pd   -0.00660    0.04301   -0.07572
 29 Au    0.02761    0.01765    0.12010
 30 Pd    0.00844    0.04793   -0.05706
 31 Pd   -0.04583    0.03377    0.00942
 32 Pd    0.04709    0.03340    0.09248
 33 Au   -0.01550   -0.05030   -0.11670
 34 Pd   -0.02205   -0.03087    0.08898
 35 Pd   -0.02014    0.03227    0.07830
 36 Pd    0.00010    0.05021   -0.06082
 37 Pd    0.00984    0.00302   -0.09434
 38 Pd   -0.05706   -0.00493   -0.15489
 39 Pd    0.01907    0.04790   -0.00715
 40 Pd   -0.04763   -0.01087    0.07328
 41 Pd    0.07815   -0.05917    0.23185
 42 Pd    0.00133    0.03725    0.08772
 43 Pd   -0.07561   -0.02433    0.03561
 44 Pd    0.00761   -0.03956   -0.01769
 45 Pd    0.03413   -0.03288   -0.07284
 46 Au   -0.02815   -0.01167    0.11982
 47 Pd   -0.02009   -0.05885   -0.07143
 48 Au    0.09349    0.01854   -0.12511
 49 Au    0.04139   -0.11240   -0.09720
 50 Au   -0.05623    0.06684   -0.10449
 51 Pd    0.02672   -0.00613    0.06082
 52 Pd    0.03938    0.03073    0.00817
 53 Pd   -0.05119   -0.06739   -0.15449
 54 Pd   -0.05361   -0.00045   -0.09493
 55 Au    0.04647   -0.02118   -0.38656
 56 Pd   -0.01894    0.03321    0.25619
 57 Pd    0.00922    0.04126    0.07756
 58 Pd    0.14292    0.05966    0.08824
 59 Au    0.01667   -0.12203    0.14535
 60 Pd    0.01355    0.01164   -0.05170
 61 Au    0.03364    0.00674    0.15369
 62 Pd   -0.02843    0.03947   -0.02767
 63 Pd   -0.02550    0.03593   -0.03911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681076    0.001547    9.940160    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130190    2.462846   10.011803    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545672    0.025905    9.941695    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949892    2.475663   10.022670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375374    3.272044   12.323444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966437    0.829628   12.339229    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534406    3.271307   12.308561    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124149    0.833764   12.349809    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533110    1.623722   14.628692    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948169    4.072672   14.636278    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389643    1.619887   14.629497    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820558    4.070718   14.629673    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190753    4.896132   16.939566    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797598    2.454065   16.930574    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.396023    4.892157   16.970829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957746    2.441059   16.947934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557613    4.912387   10.015941    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947089    7.360578   10.017650    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.348158    4.927444   10.013413    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.771928    7.360841   10.004703    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201602    8.209861   12.352366    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779294    5.724875   12.309217    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378592    8.190592   12.305095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945364    5.733450   12.292564    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.401154    6.547927   14.630923    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.820721    9.033077   14.632396    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218778    6.557579   14.648736    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636144    9.025623   14.615853    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386433    0.017732   16.930700    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.623624    7.392995   17.010357    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530788    0.017908   16.932386    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801633    7.379827   16.961656    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395489    0.004213   10.014768    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784704    2.432849    9.942290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856617   -0.016356   10.017883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289342    2.446319   10.007133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716180    3.250885   12.341891    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274484    0.836218   12.318140    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209433    3.249675   12.345942    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794607    0.810611   12.341131    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199143    1.653023   14.637602    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627483    4.068903   14.648613    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713097    1.655571   14.635435    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109584    4.084221   14.613397    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536613    4.902427   16.959053    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128668    2.438370   16.934116    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.711651    4.893493   17.010720    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273473    2.438198   16.934463    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.188734    4.908615    9.912737    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.648951    7.396292    9.915688    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.743799    4.893715    9.917193    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148349    7.386495   10.012703    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527856    8.187639   12.309275    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.150475    5.733333   12.323723    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.073262    8.218576   12.336795    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.637836    5.731360   12.360203    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073051    6.569980   14.633134    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453601    9.019145   14.632496    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.503973    6.553793   14.615989    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945567    9.042486   14.622938    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721737    0.023200   16.952079    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947230    7.366836   17.056240    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844325    0.021495   16.952799    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127191    7.388226   16.945293    ( 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 20:50:30  -187.437131  -2.38
iter:   2 20:53:09  -189.355179  -2.36  -2.30
iter:   3 20:55:45  -187.266999  -2.66  -2.11
iter:   4 20:58:20  -186.201660  -3.56  -2.31
iter:   5 21:00:56  -186.164111  -4.20  -2.96
iter:   6 21:03:31  -186.157912c -4.34  -3.12
iter:   7 21:06:07  -186.153500c -4.80  -3.15
iter:   8 21:08:41  -186.148240c -4.69  -3.29
iter:   9 21:11:17  -186.148634c -5.12  -3.45
iter:  10 21:13:53  -186.147852c -5.42  -3.49
iter:  11 21:16:29  -186.147425c -5.88  -3.51
iter:  12 21:19:05  -186.146917c -6.12  -3.62
iter:  13 21:21:41  -186.146915c -5.59  -3.73
iter:  14 21:24:17  -186.146933c -6.14  -3.84
iter:  15 21:26:54  -186.146983c -6.49  -3.91
iter:  16 21:29:29  -186.146860c -6.59  -3.97
iter:  17 21:32:04  -186.147074c -6.38  -3.91
iter:  18 21:34:40  -186.146708c -6.50  -4.04c
iter:  19 21:37:14  -186.146653c -6.88  -4.21c
iter:  20 21:39:48  -186.146625c -6.97  -4.34c
iter:  21 21:42:22  -186.146655c -7.31  -4.43c
iter:  22 21:44:57  -186.146585c -7.47c -4.51c

Converged after 22 iterations.

Dipole moment: (-28.300080, -1.932151, 0.030317) |e|*Ang

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

Kinetic:       -335.691742
Potential:      +58.026814
External:        +0.000000
XC:             +97.793619
Entropy (-ST):   -3.603681
Local:           -4.473436
--------------------------
Free energy:   -187.948426
Extrapolated:  -186.146585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47544    1.49305
  0   478     -0.45171    1.39813
  0   479     -0.43390    1.32066
  0   480     -0.42848    1.29610

  1   477     -0.39550    1.13945
  1   478     -0.39041    1.11439
  1   479     -0.36761    1.00089
  1   480     -0.35156    0.92082


Fermi level: -0.36743

No gap

Forces in eV/Ang:
  0 Au    0.00005   -0.00160   -0.10339
  1 Pd   -0.01411   -0.01382    0.01411
  2 Au    0.01342   -0.02210   -0.06243
  3 Pd    0.01681    0.01517    0.03917
  4 Pd    0.03409   -0.01884   -0.00773
  5 Pd   -0.02520    0.00255   -0.03762
  6 Pd    0.00998   -0.00219    0.05698
  7 Pd   -0.02282   -0.04211   -0.07927
  8 Pd    0.04079    0.03072   -0.04374
  9 Au    0.00805    0.02151   -0.00045
 10 Pd   -0.03519    0.02220   -0.03140
 11 Pd   -0.03787    0.05558   -0.05722
 12 Pd    0.00323   -0.00332    0.00794
 13 Pd   -0.03035   -0.00215    0.01547
 14 Pd   -0.00820   -0.02723    0.01261
 15 Pd    0.00797   -0.02523   -0.00004
 16 Pd   -0.00761   -0.01012   -0.03391
 17 Pd   -0.00850    0.01202   -0.01133
 18 Pd    0.00003   -0.02419   -0.01269
 19 Pd    0.02333    0.02757    0.02076
 20 Pd    0.03959   -0.01362   -0.09534
 21 Pd    0.05450   -0.01664    0.01888
 22 Pd   -0.00988    0.04442    0.02701
 23 Pd    0.02298    0.00031    0.12565
 24 Au   -0.03492    0.01421    0.03317
 25 Pd   -0.05422   -0.03010   -0.00776
 26 Pd    0.04783   -0.00678    0.01266
 27 Pd    0.00719   -0.04040    0.03249
 28 Pd   -0.02232    0.01310   -0.00489
 29 Au    0.01385    0.01069    0.12458
 30 Pd    0.02676    0.00355   -0.00105
 31 Pd   -0.03034    0.02284    0.03873
 32 Pd   -0.02469   -0.00188    0.04520
 33 Au    0.00307    0.02018   -0.09094
 34 Pd    0.00307   -0.00770    0.03015
 35 Pd   -0.01412    0.03635    0.03233
 36 Pd   -0.03939    0.06516   -0.04852
 37 Pd    0.03272   -0.02069    0.00807
 38 Pd    0.00028    0.03924   -0.11058
 39 Pd    0.01560    0.04110    0.00047
 40 Pd    0.02598   -0.05040   -0.03748
 41 Pd    0.03498    0.06683    0.01158
 42 Pd   -0.03208   -0.03608   -0.02304
 43 Pd   -0.01706    0.05615    0.02611
 44 Pd    0.00279   -0.01622   -0.01908
 45 Pd    0.02117    0.00976   -0.01013
 46 Au   -0.01008    0.00126    0.11004
 47 Pd   -0.00408   -0.04463    0.01957
 48 Au    0.02896   -0.01249   -0.11204
 49 Au    0.00198   -0.00971   -0.07365
 50 Au   -0.01451    0.01456   -0.09893
 51 Pd   -0.00489   -0.01868    0.01357
 52 Pd    0.01760    0.01855    0.08746
 53 Pd   -0.08018   -0.01903   -0.03182
 54 Pd   -0.05404   -0.05512   -0.03367
 55 Au    0.01125   -0.00709   -0.09712
 56 Pd   -0.04611   -0.03414    0.06890
 57 Pd    0.03371   -0.00302   -0.00476
 58 Pd    0.06788    0.01670    0.06083
 59 Au    0.01289   -0.04153    0.07024
 60 Pd   -0.02159   -0.01744   -0.00226
 61 Au    0.00511    0.01368    0.12910
 62 Pd    0.00698   -0.00994    0.02062
 63 Pd    0.00031    0.01096    0.00686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.679506    0.001544    9.916604    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129799    2.459463   10.016650    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546558    0.027014    9.925099    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951396    2.480829   10.033134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381241    3.268261   12.322247    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963103    0.831990   12.334735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535546    3.269849   12.315274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121104    0.828213   12.338891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539052    1.627118   14.622616    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.949001    4.074447   14.637704    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386254    1.621227   14.625238    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816697    4.074405   14.621362    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188640    4.893141   16.938332    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792889    2.453035   16.929252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.397088    4.885045   16.974454    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958843    2.434266   16.946990    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559471    4.910655   10.013354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943891    7.361122   10.018615    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.343402    4.924891   10.013916    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.772769    7.364294   10.009410    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207073    8.211149   12.338743    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787265    5.718193   12.306370    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376158    8.199825   12.306095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946778    5.732981   12.309460    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392422    6.551139   14.641394    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813904    9.031731   14.633433    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228604    6.558422   14.658435    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638151    9.020679   14.620825    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383928    0.022376   16.926127    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.625430    7.396887   17.036687    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533979    0.021354   16.929023    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796593    7.384681   16.968396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394949    0.005249   10.025034    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783675    2.432085    9.920999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855706   -0.019778   10.026212    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287326    2.451332   10.014500    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711887    3.259135   12.335647    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278553    0.834934   12.316803    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207409    3.252640   12.328719    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797199    0.816956   12.343209    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200072    1.646952   14.634686    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634011    4.074280   14.657985    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709590    1.653078   14.634757    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104055    4.090441   14.616221    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536926    4.897930   16.956651    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133289    2.437115   16.929193    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710307    4.891419   17.035023    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271432    2.428537   16.933803    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193019    4.906805    9.885549    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651763    7.394027    9.894955    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.743979    4.895697    9.892828    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150877    7.384997   10.017447    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530338    8.190775   12.321158    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140426    5.728745   12.315608    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066057    8.213268   12.331245    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.641086    5.729549   12.339802    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067900    6.567618   14.649859    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457017    9.020651   14.633852    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514230    6.557864   14.625397    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.946663    9.036187   14.635876    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720831    0.023167   16.950482    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947847    7.368472   17.088302    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842672    0.023132   16.955158    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127093    7.392225   16.944713    ( 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 21:48:45  -186.986525  -2.54
iter:   2 21:51:19  -191.454938  -2.39  -2.36
iter:   3 21:53:54  -186.480622  -2.74  -2.00
iter:   4 21:56:28  -186.202620  -3.63  -2.67
iter:   5 21:59:01  -186.191464c -4.18  -3.07
iter:   6 22:01:36  -186.186023c -4.68  -3.13
iter:   7 22:04:10  -186.182632c -4.95  -3.24
iter:   8 22:06:45  -186.180770c -4.99  -3.38
iter:   9 22:09:20  -186.180065c -5.42  -3.51
iter:  10 22:11:54  -186.180661c -5.71  -3.58
iter:  11 22:14:28  -186.179331c -5.64  -3.62
iter:  12 22:17:02  -186.179713c -5.97  -3.73
iter:  13 22:19:37  -186.179173c -6.07  -3.85
iter:  14 22:22:10  -186.179056c -6.50  -3.90
iter:  15 22:24:45  -186.178969c -6.69  -4.03c
iter:  16 22:27:18  -186.178934c -6.77  -4.00
iter:  17 22:29:51  -186.178727c -6.76  -4.15c
iter:  18 22:32:24  -186.178864c -6.88  -4.16c
iter:  19 22:34:59  -186.178744c -7.20  -4.30c
iter:  20 22:37:34  -186.178750c -7.11  -4.35c
iter:  21 22:40:10  -186.178719c -7.38  -4.46c
iter:  22 22:42:42  -186.178776c -7.59c -4.49c

Converged after 22 iterations.

Dipole moment: (-29.164628, -2.582618, 0.029616) |e|*Ang

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

Kinetic:       -339.817748
Potential:      +61.408383
External:        +0.000000
XC:             +98.519092
Entropy (-ST):   -3.597054
Local:           -4.489976
--------------------------
Free energy:   -187.977303
Extrapolated:  -186.178776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47840    1.48971
  0   478     -0.45376    1.39058
  0   479     -0.43694    1.31706
  0   480     -0.42981    1.28466

  1   477     -0.40002    1.14281
  1   478     -0.39425    1.11442
  1   479     -0.37026    0.99500
  1   480     -0.35490    0.91838


Fermi level: -0.37126

No gap

Forces in eV/Ang:
  0 Au   -0.00707   -0.00065   -0.04315
  1 Pd   -0.01551    0.01266   -0.00339
  2 Au    0.01920   -0.02370   -0.03713
  3 Pd    0.00457   -0.01485   -0.00009
  4 Pd    0.01676    0.00473   -0.01760
  5 Pd   -0.02189   -0.04481   -0.00889
  6 Pd   -0.02277    0.02937    0.04184
  7 Pd   -0.01419   -0.00962   -0.03910
  8 Pd   -0.02817   -0.01349   -0.04305
  9 Au    0.00295   -0.00084    0.01582
 10 Pd   -0.00986    0.00989   -0.02794
 11 Pd    0.02641    0.03726   -0.02792
 12 Pd    0.00662    0.00710    0.02051
 13 Pd   -0.00421    0.00337   -0.00798
 14 Pd   -0.02071    0.00687    0.01152
 15 Pd    0.00279    0.01333    0.00581
 16 Pd   -0.01639   -0.00424    0.01183
 17 Pd    0.01391   -0.00335    0.03352
 18 Pd    0.03807    0.00965    0.01295
 19 Pd    0.01722   -0.00551    0.00840
 20 Pd    0.01495   -0.03444   -0.01382
 21 Pd    0.02301    0.06032    0.04142
 22 Pd    0.01456   -0.02432    0.01980
 23 Pd    0.01420    0.01425    0.02098
 24 Au    0.08685    0.00172    0.01009
 25 Pd    0.02873   -0.02723   -0.04699
 26 Pd   -0.01137    0.00483   -0.05380
 27 Pd   -0.01748   -0.03674   -0.00987
 28 Pd   -0.00184   -0.01522    0.01780
 29 Au   -0.01258   -0.00873    0.07592
 30 Pd    0.00256   -0.02141   -0.00007
 31 Pd    0.00273   -0.00235    0.03094
 32 Pd   -0.02487   -0.00337    0.01239
 33 Au    0.00587    0.01707   -0.04380
 34 Pd    0.00662    0.01793    0.01934
 35 Pd    0.00110   -0.00125   -0.02025
 36 Pd   -0.01489    0.01810   -0.00166
 37 Pd    0.03255   -0.01278    0.02339
 38 Pd    0.02877    0.03495   -0.02071
 39 Pd   -0.00354    0.00399   -0.01968
 40 Pd    0.02337    0.03310   -0.04826
 41 Pd   -0.02385    0.04254   -0.06567
 42 Pd    0.00582   -0.00882   -0.06328
 43 Pd    0.00118    0.04519    0.02098
 44 Pd    0.00006    0.01258    0.00624
 45 Pd   -0.00402    0.01367   -0.00708
 46 Au   -0.00527   -0.00191    0.06816
 47 Pd    0.00090   -0.00158    0.02535
 48 Au   -0.02488    0.01700   -0.07416
 49 Au   -0.01073    0.01127   -0.05824
 50 Au    0.00895   -0.00722   -0.07652
 51 Pd   -0.01306   -0.01234    0.01153
 52 Pd   -0.02278   -0.02046    0.06079
 53 Pd   -0.00925    0.02116    0.04288
 54 Pd   -0.00779   -0.03471    0.03407
 55 Au   -0.02900    0.01107    0.02502
 56 Pd   -0.01639   -0.02598   -0.01907
 57 Pd   -0.01052   -0.02539   -0.02899
 58 Pd   -0.03823   -0.00925    0.04335
 59 Au    0.00376   -0.00034    0.03963
 60 Pd   -0.00756   -0.01424    0.03625
 61 Au   -0.00493   -0.01223    0.08176
 62 Pd   -0.00052   -0.02528    0.04420
 63 Pd    0.01029   -0.00676    0.03721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.677985    0.001560    9.900169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128482    2.458695   10.019300    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548148    0.026329    9.912261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952150    2.481790   10.038908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386091    3.267170   12.319082    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959010    0.827729   12.331764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532856    3.272712   12.321992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118362    0.824944   12.329059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537377    1.626215   14.615589    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.949956    4.075029   14.641372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384703    1.622404   14.620746    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.819116    4.078186   14.615434    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188116    4.892172   16.939331    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790618    2.452770   16.925902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395446    4.882532   16.977403    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959532    2.432375   16.946846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559297    4.909498   10.015273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943831    7.360471   10.024617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.344782    4.925536   10.017032    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774560    7.364735   10.013075    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211201    8.208592   12.331070    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793693    5.721264   12.306788    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376486    8.201631   12.307233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948221    5.734349   12.317419    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.397081    6.553576   14.650775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815278    9.028940   14.629328    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232144    6.560612   14.659836    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637052    9.014203   14.622186    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383058    0.022979   16.925053    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.624664    7.397621   17.058076    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535174    0.020930   16.926349    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794641    7.386631   16.974815    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392992    0.005969   10.031975    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783570    2.432429    9.905396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855645   -0.019369   10.033561    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286581    2.453028   10.015767    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709053    3.264409   12.332847    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284054    0.833318   12.317345    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209250    3.257428   12.318265    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797835    0.820144   12.341462    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201969    1.649868   14.629276    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634281    4.079415   14.657553    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709716    1.652512   14.628216    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100673    4.097333   14.620213    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537132    4.897211   16.956616    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134960    2.437416   16.924819    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.708764    4.889870   17.054833    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270310    2.423931   16.934964    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.192494    4.908934    9.863452    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652396    7.392751    9.877447    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.744775    4.896409    9.871755    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151027    7.383104   10.022002    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528618    8.189511   12.332518    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135928    5.728740   12.315650    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062262    8.207775   12.332506    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639254    5.729995   12.329368    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064324    6.564670   14.657897    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456342    9.018818   14.632158    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514469    6.559156   14.635473    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947579    9.032222   14.647916    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720326    0.022027   16.953727    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947914    7.367304   17.113804    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841033    0.021582   16.961115    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127969    7.393590   16.948512    ( 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 22:46:36  -186.326050  -2.92
iter:   2 22:49:13  -186.581984  -3.34  -2.74
iter:   3 22:51:50  -186.306635c -3.61  -2.54
iter:   4 22:54:26  -186.200959c -4.40  -2.78
iter:   5 22:56:59  -186.197279c -4.95  -3.28
iter:   6 22:59:33  -186.195017c -5.04  -3.39
iter:   7 23:02:09  -186.194220c -5.28  -3.52
iter:   8 23:04:45  -186.193926c -5.74  -3.63
iter:   9 23:07:21  -186.193727c -5.77  -3.69
iter:  10 23:09:57  -186.193616c -5.83  -3.85
iter:  11 23:12:32  -186.193697c -6.36  -4.02c
iter:  12 23:15:09  -186.193471c -6.53  -4.09c
iter:  13 23:17:46  -186.193652c -6.61  -4.04c
iter:  14 23:20:24  -186.193440c -6.69  -4.16c
iter:  15 23:23:01  -186.193355c -6.96  -4.38c
iter:  16 23:25:35  -186.193321c -7.34  -4.50c
iter:  17 23:28:10  -186.193327c -7.52c -4.59c

Converged after 17 iterations.

Dipole moment: (-29.214976, -2.866333, 0.029518) |e|*Ang

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

Kinetic:       -343.601699
Potential:      +64.533830
External:        +0.000000
XC:             +99.149813
Entropy (-ST):   -3.591039
Local:           -4.479752
--------------------------
Free energy:   -187.988847
Extrapolated:  -186.193327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48174    1.48766
  0   478     -0.45679    1.38696
  0   479     -0.44102    1.31796
  0   480     -0.43154    1.27475

  1   477     -0.40431    1.14481
  1   478     -0.39768    1.11223
  1   479     -0.37390    0.99379
  1   480     -0.35831    0.91604


Fermi level: -0.37514

No gap

Forces in eV/Ang:
  0 Au   -0.00244   -0.01138    0.00028
  1 Pd   -0.00278    0.02315   -0.01539
  2 Au    0.00436   -0.02014   -0.01414
  3 Pd   -0.00863   -0.01821   -0.01948
  4 Pd   -0.01302    0.01769   -0.00181
  5 Pd   -0.01323   -0.03308    0.01351
  6 Pd   -0.01068    0.02186    0.01537
  7 Pd    0.00671    0.00254   -0.01910
  8 Pd   -0.03127   -0.01757   -0.01487
  9 Au    0.00970   -0.00160   -0.00931
 10 Pd   -0.00678   -0.01093   -0.01721
 11 Pd    0.02409    0.01885   -0.00101
 12 Pd    0.00487    0.01226    0.01425
 13 Pd    0.01335    0.00350   -0.01741
 14 Pd   -0.01026    0.02314    0.01356
 15 Pd   -0.00749    0.01742    0.00416
 16 Pd   -0.00941    0.00080    0.02779
 17 Pd    0.01056   -0.00023    0.03442
 18 Pd    0.03466    0.01545    0.01193
 19 Pd    0.00363   -0.00056   -0.01581
 20 Pd   -0.00259   -0.01299    0.00914
 21 Pd   -0.01839    0.05767    0.03579
 22 Pd    0.00748   -0.03758    0.02506
 23 Pd    0.01300    0.00642    0.00169
 24 Au    0.05463   -0.01191   -0.01209
 25 Pd    0.03434   -0.00089   -0.03743
 26 Pd   -0.01368    0.00416   -0.04082
 27 Pd   -0.00872   -0.00937   -0.00816
 28 Pd    0.00352   -0.02661    0.01352
 29 Au   -0.01329   -0.01985    0.01601
 30 Pd   -0.01058   -0.02113   -0.00270
 31 Pd    0.02231   -0.01413    0.02327
 32 Pd   -0.01093   -0.01365   -0.01584
 33 Au    0.00750    0.01840   -0.00696
 34 Pd    0.00702    0.00954    0.00452
 35 Pd    0.00601   -0.01136   -0.04217
 36 Pd    0.01018    0.00210    0.00696
 37 Pd    0.00523   -0.01993    0.02512
 38 Pd    0.01841    0.01235    0.00507
 39 Pd   -0.00712   -0.01356   -0.01594
 40 Pd    0.01840    0.01753   -0.02517
 41 Pd   -0.02096    0.02019   -0.05461
 42 Pd    0.01483   -0.00269   -0.03313
 43 Pd    0.00565    0.01072    0.01767
 44 Pd   -0.00811    0.02079    0.03292
 45 Pd   -0.01942    0.00557   -0.00574
 46 Au   -0.00738   -0.00095    0.01570
 47 Pd    0.00769    0.02437    0.00188
 48 Au   -0.02869    0.00924   -0.03280
 49 Au   -0.00331    0.02000   -0.02869
 50 Au    0.00738   -0.01252   -0.02737
 51 Pd   -0.00908    0.00461    0.00776
 52 Pd   -0.01535   -0.01570    0.01923
 53 Pd    0.01526    0.02431    0.05501
 54 Pd    0.01337   -0.00851    0.03172
 55 Au   -0.01048    0.01149    0.04122
 56 Pd   -0.01289   -0.01624   -0.03357
 57 Pd   -0.01836    0.00115   -0.00709
 58 Pd   -0.03170   -0.01978    0.01735
 59 Au   -0.00160    0.02103    0.00836
 60 Pd    0.00554   -0.00532    0.02840
 61 Au   -0.00218   -0.01539    0.03446
 62 Pd   -0.00177   -0.01754    0.02296
 63 Pd   -0.00325   -0.01747    0.04296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.677585    0.000029    9.894580    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128070    2.460640   10.018661    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548410    0.024082    9.906260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951251    2.480233   10.039035    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386149    3.268871   12.317801    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955932    0.822897   12.332053    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531095    3.275912   12.325637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118488    0.823791   12.322445    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533557    1.624143   14.612096    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951874    4.075575   14.641393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383349    1.621324   14.617528    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.822103    4.081139   14.613715    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188591    4.893280   16.940913    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791458    2.452981   16.922258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393859    4.884438   16.979880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958738    2.433363   16.947052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558497    4.909257   10.019449    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944752    7.360404   10.030782    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.348840    4.927375   10.019626    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775552    7.365308   10.012442    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212557    8.206890   12.328251    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793819    5.727904   12.309622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376919    8.198708   12.310309    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950214    5.735263   12.321039    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.402170    6.553361   14.654140    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818997    9.028356   14.624448    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232691    6.562192   14.657764    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636078    9.010974   14.622642    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383057    0.020101   16.925696    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.623221    7.395325   17.066923    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534336    0.018585   16.924748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796418    7.385709   16.979670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391479    0.004657   10.032737    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784427    2.434590    9.899236    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856349   -0.018426   10.036993    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286850    2.452588   10.011564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709510    3.267032   12.331946    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286271    0.830093   12.319698    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211375    3.260392   12.313819    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797383    0.819932   12.338796    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204491    1.652176   14.625426    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632842    4.083047   14.653156    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711463    1.652157   14.623391    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099668    4.100332   14.624155    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536198    4.899273   16.960678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133251    2.437936   16.922181    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.706971    4.889356   17.063199    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270869    2.425243   16.934714    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.190048    4.910751    9.852294    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652592    7.393595    9.868440    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.744947    4.895910    9.861917    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150055    7.383083   10.024831    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526907    8.187712   12.338240    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135666    5.730993   12.320814    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062104    8.204984   12.335461    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638183    5.731311   12.326872    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061153    6.561973   14.658880    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454179    9.019124   14.631857    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.512796    6.557642   14.641541    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947908    9.032255   14.653958    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720919    0.021018   16.957514    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948153    7.365206   17.126326    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840217    0.019267   16.965203    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127339    7.391998   16.954665    ( 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 23:31:58  -186.293881  -3.25
iter:   2 23:34:33  -186.475405  -3.46  -2.84
iter:   3 23:37:10  -186.315255c -3.73  -2.62
iter:   4 23:39:46  -186.204072c -4.48  -2.77
iter:   5 23:42:20  -186.202176c -5.25  -3.42
iter:   6 23:44:56  -186.201231c -5.42  -3.52
iter:   7 23:47:30  -186.200597c -5.56  -3.63
iter:   8 23:50:05  -186.200307c -5.81  -3.77
iter:   9 23:52:42  -186.200199c -6.22  -3.88
iter:  10 23:55:19  -186.200946c -6.16  -3.97
iter:  11 23:57:55  -186.200111c -6.34  -3.88
iter:  12 00:00:31  -186.200181c -6.67  -4.00c
iter:  13 00:03:07  -186.200115c -7.03  -4.22c
iter:  14 00:05:44  -186.200087c -7.22  -4.29c
iter:  15 00:08:20  -186.200066c -7.39  -4.35c
iter:  16 00:10:56  -186.200069c -7.37  -4.42c
iter:  17 00:13:30  -186.199939c -7.31  -4.43c
iter:  18 00:16:07  -186.200013c -7.49c -4.39c

Converged after 18 iterations.

Dipole moment: (-28.634158, -2.403756, 0.030770) |e|*Ang

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

Kinetic:       -345.598564
Potential:      +66.217508
External:        +0.000000
XC:             +99.477000
Entropy (-ST):   -3.588217
Local:           -4.501848
--------------------------
Free energy:   -187.994121
Extrapolated:  -186.200013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48239    1.48812
  0   478     -0.45736    1.38716
  0   479     -0.44225    1.32112
  0   480     -0.43133    1.27134

  1   477     -0.40472    1.14422
  1   478     -0.39775    1.10996
  1   479     -0.37483    0.99581
  1   480     -0.35866    0.91515


Fermi level: -0.37567

No gap

Forces in eV/Ang:
  0 Au   -0.00298   -0.00449    0.02404
  1 Pd    0.00336    0.01150   -0.00933
  2 Au   -0.00330   -0.00074    0.00139
  3 Pd   -0.00340   -0.01104   -0.00238
  4 Pd   -0.00604   -0.00260   -0.00643
  5 Pd   -0.00201   -0.00376   -0.00427
  6 Pd   -0.00140    0.00011   -0.00268
  7 Pd    0.00212    0.00838   -0.02498
  8 Pd   -0.00744    0.00317    0.00446
  9 Au   -0.00008   -0.01290    0.01280
 10 Pd   -0.00348   -0.00450   -0.00284
 11 Pd    0.01174   -0.00787    0.00420
 12 Pd    0.00281    0.00018    0.00178
 13 Pd    0.00706   -0.00278   -0.03124
 14 Pd   -0.00224    0.00526    0.00260
 15 Pd   -0.00469    0.00467   -0.01791
 16 Pd   -0.00180    0.00666    0.03251
 17 Pd   -0.00281    0.00117    0.02690
 18 Pd    0.00821    0.00387    0.01123
 19 Pd    0.00106    0.00354   -0.02117
 20 Pd    0.00416   -0.00134   -0.01186
 21 Pd   -0.00230    0.01648    0.00114
 22 Pd   -0.00345   -0.00620    0.01978
 23 Pd   -0.00036    0.00071    0.00504
 24 Au    0.00313    0.00775    0.01532
 25 Pd    0.00216    0.00473   -0.00581
 26 Pd   -0.00008    0.00448   -0.00494
 27 Pd    0.00284   -0.00121    0.01057
 28 Pd   -0.00335   -0.01127   -0.00205
 29 Au   -0.00236   -0.01148   -0.01882
 30 Pd   -0.00517   -0.00785   -0.01083
 31 Pd    0.01301   -0.00449    0.00648
 32 Pd   -0.00000    0.00029   -0.01048
 33 Au   -0.00428    0.00240    0.02165
 34 Pd    0.00578    0.00361    0.00653
 35 Pd    0.00627   -0.00868   -0.02180
 36 Pd    0.00661   -0.00107   -0.01142
 37 Pd    0.00080   -0.00537    0.00040
 38 Pd    0.00606    0.00187   -0.01243
 39 Pd   -0.00821    0.00416   -0.01414
 40 Pd    0.00421    0.00439   -0.00806
 41 Pd   -0.00405    0.00135   -0.02222
 42 Pd    0.00629   -0.00168   -0.00889
 43 Pd    0.00389   -0.00422    0.02279
 44 Pd   -0.00792    0.00218    0.02110
 45 Pd   -0.01597   -0.00145   -0.01115
 46 Au   -0.00708   -0.00405   -0.01659
 47 Pd    0.00403    0.01525   -0.01989
 48 Au   -0.00123    0.00699    0.00565
 49 Au    0.00599   -0.00150   -0.00106
 50 Au   -0.00195    0.00268    0.01293
 51 Pd   -0.00418   -0.00143    0.01042
 52 Pd   -0.00081   -0.00228    0.01650
 53 Pd    0.00487    0.00855    0.02614
 54 Pd    0.00647    0.00138    0.00490
 55 Au    0.00015    0.00054   -0.00523
 56 Pd   -0.00276   -0.00313    0.00356
 57 Pd   -0.00257    0.00215    0.02085
 58 Pd   -0.00753   -0.00008    0.02836
 59 Au   -0.00012    0.00243    0.00911
 60 Pd    0.00508   -0.00120    0.00352
 61 Au    0.00453    0.00079   -0.01192
 62 Pd    0.00023   -0.00116   -0.00115
 63 Pd   -0.01302   -0.01213    0.02027

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.215    60.214   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    273.277   273.277   1.2% |
Hamiltonian:                                38.070     0.126   0.0% |
 Atomic:                                    13.494    11.527   0.0% |
  XC Correction:                             1.967     1.967   0.0% |
 Calculate atomic Hamiltonians:             18.786    18.786   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 5.594     5.594   0.0% |
LCAO initialization:                       267.273     0.397   0.0% |
 LCAO eigensolver:                           9.206     0.004   0.0% |
  Calculate projections:                     0.216     0.216   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 0.201     0.201   0.0% |
  Orbital Layouts:                           1.654     1.654   0.0% |
  Potential matrix:                          6.940     6.940   0.0% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             255.652   255.652   1.1% |
 Set positions (LCAO WFS):                   2.017     0.431   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.147     1.147   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.602     0.602   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               22990.891  2509.488  10.6% |---|
 Davidson:                               18182.405  3668.981  15.5% |-----|
  Apply H:                                1571.673  1542.560   6.5% |--|
   HMM T:                                   29.113    29.113   0.1% |
  Subspace diag:                          2828.805     0.040   0.0% |
   calc_h_matrix:                         1974.406   526.866   2.2% ||
    Apply H:                              1447.540  1420.523   6.0% |-|
     HMM T:                                 27.018    27.018   0.1% |
   diagonalize:                             65.573    65.573   0.3% |
   rotate_psi:                             788.785   788.785   3.3% ||
  calc. matrices:                         6196.386  3183.450  13.4% |----|
   Apply H:                               3012.936  2957.309  12.5% |----|
    HMM T:                                  55.627    55.627   0.2% |
  diagonalize:                            2172.662  2172.662   9.2% |---|
  rotate_psi:                             1743.897  1743.897   7.4% |--|
 Density:                                 1423.120     0.009   0.0% |
  Atomic density matrices:                   3.638     3.638   0.0% |
  Mix:                                     562.642   562.642   2.4% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                          856.650   856.642   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              810.110     3.287   0.0% |
  Atomic:                                  204.711   157.467   0.7% |
   XC Correction:                           47.244    47.244   0.2% |
  Calculate atomic Hamiltonians:           459.284   459.284   1.9% ||
  Communicate:                               0.158     0.158   0.0% |
  Poisson:                                   1.591     1.591   0.0% |
  XC 3D grid:                              141.079   141.079   0.6% |
 Orthonormalize:                            65.769     0.003   0.0% |
  calc_s_matrix:                             9.946     9.946   0.0% |
  inverse-cholesky:                          2.356     2.356   0.0% |
  projections:                              37.212    37.212   0.2% |
  rotate_psi_s:                             16.251    16.251   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.261    88.261   0.4% |
-------------------------------------------------------------------
Total:                                             23718.669 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:16:52 2023
