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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 12:31:26 2023
Arch:   x86_64
Pid:    92197
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.22 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:23  -232.762505
iter:   2 12:40:47  -216.472177  -1.33  -1.21
iter:   3 12:43:15  -221.337241  -1.23  -1.27
iter:   4 12:45:40  -214.889144  -0.92  -1.29
iter:   5 12:48:00  -195.965056  -0.96  -1.42
iter:   6 12:50:22  -185.495196  -1.87  -1.74
iter:   7 12:52:45  -182.705131  -2.11  -1.81
iter:   8 12:55:12  -181.952736  -2.50  -1.85
iter:   9 12:57:42  -181.221117  -2.07  -1.93
iter:  10 13:00:04  -180.851702  -2.63  -2.06
iter:  11 13:02:32  -180.364272  -3.07  -2.11
iter:  12 13:04:56  -180.124711  -3.04  -2.21
iter:  13 13:07:21  -179.989525c -2.93  -2.30
iter:  14 13:09:29  -179.938450c -3.39  -2.46
iter:  15 13:11:54  -179.934568c -3.75  -2.50
iter:  16 13:14:17  -180.109916c -3.75  -2.61
iter:  17 13:16:31  -179.922150c -3.75  -2.47
iter:  18 13:18:54  -179.878202c -4.11  -2.72
iter:  19 13:21:17  -179.869942c -4.17  -2.89
iter:  20 13:23:43  -179.863301c -4.84  -3.02
iter:  21 13:26:14  -179.862861c -4.72  -3.10
iter:  22 13:28:44  -179.872242c -4.76  -3.17
iter:  23 13:31:14  -179.860512c -4.75  -3.07
iter:  24 13:33:43  -179.856400c -5.36  -3.35
iter:  25 13:36:11  -179.856084c -5.51  -3.47
iter:  26 13:38:39  -179.855710c -5.35  -3.58
iter:  27 13:41:08  -179.856025c -6.18  -3.69
iter:  28 13:43:37  -179.855919c -6.32  -3.70
iter:  29 13:46:09  -179.856406c -6.49  -3.68
iter:  30 13:48:45  -179.855941c -6.44  -3.75
iter:  31 13:51:21  -179.856590c -6.37  -3.83
iter:  32 13:53:58  -179.856641c -6.68  -3.94
iter:  33 13:56:31  -179.856585c -6.46  -4.05c
iter:  34 13:59:06  -179.856436c -6.48  -4.14c
iter:  35 14:01:41  -179.856692c -6.85  -4.01c
iter:  36 14:04:19  -179.856340c -7.18  -4.31c
iter:  37 14:06:54  -179.856367c -7.68c -4.53c

Converged after 37 iterations.

Dipole moment: (-29.876008, -1.280797, 0.067874) |e|*Ang

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

Kinetic:       -292.211771
Potential:      +28.554460
External:        +0.000000
XC:             +90.012937
Entropy (-ST):   -3.443531
Local:           -4.490227
--------------------------
Free energy:   -181.578132
Extrapolated:  -179.856367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49557    1.45532
  0   470     -0.47710    1.37916
  0   471     -0.45909    1.29955
  0   472     -0.44223    1.22099

  1   469     -0.44040    1.21229
  1   470     -0.42403    1.13293
  1   471     -0.40626    1.04484
  1   472     -0.39928    1.00998


Fermi level: -0.39729

No gap

Forces in eV/Ang:
  0 Pd    0.06161   -0.02284   -0.03087
  1 Pd    0.07909   -0.09135    0.04434
  2 Pd   -0.09823    0.05506   -0.13910
  3 Pd   -0.08805    0.04323   -0.17716
  4 Au   -0.14506    0.06244   -0.38532
  5 Au   -0.12535    0.06080   -0.43000
  6 Pd   -0.34847   -0.02039    0.01453
  7 Pd   -0.10716    0.14875    0.05410
  8 Pd   -0.37606    0.25747    0.12758
  9 Pd   -0.26530    0.24564    0.46797
 10 Au   -0.04885   -0.07307    0.27960
 11 Au   -0.17502    0.43652    0.60043
 12 Pd    0.19593    0.02146    0.04391
 13 Au    0.08883    0.01443    0.61277
 14 Pd   -0.26733   -0.00282   -0.03380
 15 Pd    0.03462   -0.04680   -0.06072
 16 Pd   -0.00076    0.06622   -0.04214
 17 Pd   -0.07705    0.05508   -0.20933
 18 Pd   -0.13520    0.09083   -0.07379
 19 Au   -0.24657   -0.10514   -0.40150
 20 Pd   -0.12310    0.25845   -0.08788
 21 Pd   -0.01895    0.04232   -0.00837
 22 Au   -0.11938    0.21622    0.02970
 23 Pd   -0.24404    0.06454    0.36933
 24 Pd   -0.38144    0.15300    0.13099
 25 Au   -0.06960   -0.16402    0.28353
 26 Au    0.12721   -0.08314    0.41443
 27 Pd    0.01840   -0.14686    0.18536
 28 Pd    0.07547   -0.07273    0.15759
 29 Pd   -0.09955    0.06839    0.06819
 30 Pd   -0.05992    0.16485   -0.08477
 31 Pd    0.11397   -0.06071   -0.05145
 32 Pd   -0.07979   -0.20029   -0.21620
 33 Pd   -0.07256   -0.07666   -0.05069
 34 Pd    0.10533   -0.20709   -0.21091
 35 Pd    0.27961    0.00538    0.26703
 36 Au    0.11667   -0.20898    0.00306
 37 Au    0.26854   -0.08775   -0.04036
 38 Pd    0.09459   -0.36780   -0.12303
 39 Pd    0.30949   -0.23978    0.10753
 40 Pd    0.33606   -0.07507    0.11023
 41 Pd    0.10529    0.01934    0.11815
 42 Pd    0.01775   -0.01348   -0.05453
 43 Pd   -0.09715    0.00154   -0.25203
 44 Pd    0.02043    0.01862   -0.10406
 45 Pd    0.02705   -0.00245   -0.08955
 46 Pd    0.13537    0.00003   -0.06732
 47 Au   -0.19097    0.13495   -0.65632
 48 Pd    0.08898    0.16947   -0.07836
 49 Au    0.22941    0.00106   -0.47108
 50 Pd    0.05612    0.14106    0.06744
 51 Pd   -0.16266    0.00203    0.08461
 52 Pd   -0.07245    0.06268    0.23533
 53 Pd    0.37034   -0.17777   -0.09802
 54 Pd    0.27808    0.07852    0.18606
 55 Pd    0.28950   -0.16602   -0.03153
 56 Pd    0.26603   -0.19839   -0.04302
 57 Pd   -0.00339    0.00682    0.12601
 58 Pd    0.01849   -0.10424    0.11276
 59 Pd   -0.01423   -0.01425   -0.11300
 60 Pd   -0.04475    0.04686   -0.24855
 61 Pd    0.10477   -0.15936   -0.05712
 62 Pd    0.02963   -0.02125   -0.10891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708433   -0.002284    9.996913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128946    2.448238   10.004434    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529977    0.005506    9.986090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949760    2.461695    9.982284    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.362823    3.282740   12.278301    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.946030    0.825204   12.273833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.504953    3.274457   12.318285    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110320    0.833999   12.322243    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.502195    1.663995   14.646423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932035    4.120184   14.680462    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372445    1.630941   14.661626    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.778591    4.139272   14.693708    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234451    4.916890   16.954889    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.804977    2.458815   17.011775    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.931832    2.457090   16.947118    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543262    4.910064    9.993928    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958489    7.378739    9.995786    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369624    4.920252    9.979067    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.782574    7.381199    9.992621    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.190201    8.180726   12.276682    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783784    5.759713   12.308044    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375434    8.195472   12.315996    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.946627    5.755490   12.319803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.352926    6.559447   14.670599    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.757950    9.025664   14.646764    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.207898    6.536590   14.662019    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.646344    9.002050   14.675108    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379169   -0.014686   16.969033    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641169    7.364843   16.966257    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529846    0.006839   16.957317    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790102    7.388601   16.942021    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.388727   -0.006071    9.994855    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788115    2.437343    9.978380    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857487   -0.007666    9.994931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294040    2.436663    9.978909    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.730233    3.277034   12.343535    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.295174    0.798226   12.317138    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.241713    3.267721   12.312797    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.805552    0.782344   12.304529    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.245807    1.614270   14.644418    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.667229    4.088113   14.644689    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712801    1.640182   14.645480    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122811    4.094272   14.628212    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530086    4.914898   16.925295    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123080    2.459234   16.940091    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704977    4.914499   16.941542    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297044    2.457375   16.943765    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.195762    4.928239    9.934368    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642521    7.389064    9.992164    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.725213    4.914850    9.952892    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126648    7.386222   10.006744    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523534    8.191443   12.325294    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113792    5.740137   12.340365    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.089421    8.173463   12.307030    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.661430    5.741720   12.335439    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.081337    6.536391   14.630512    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.497754    8.990526   14.629363    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539461    6.553674   14.646266    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960414    8.999940   14.644941    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700848   -0.001425   16.939198    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954090    7.376802   16.925643    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.875220   -0.015936   16.944786    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124000    7.369991   16.939606    ( 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 14:10:49  -198.065736  -1.30
iter:   2 14:13:31  -239.877368  -1.11  -1.71
iter:   3 14:16:19  -184.159810  -1.68  -1.44
iter:   4 14:19:00  -181.273519  -2.42  -2.09
iter:   5 14:21:40  -180.574115  -2.84  -2.32
iter:   6 14:24:21  -180.349317  -2.82  -2.47
iter:   7 14:27:02  -180.288827c -3.70  -2.63
iter:   8 14:29:41  -180.235182c -3.63  -2.70
iter:   9 14:32:33  -180.222394c -3.95  -2.85
iter:  10 14:35:15  -180.230278c -4.48  -2.97
iter:  11 14:37:58  -180.225074c -4.65  -2.96
iter:  12 14:40:40  -180.210360c -4.75  -2.98
iter:  13 14:43:20  -180.208132c -4.64  -3.17
iter:  14 14:46:01  -180.205742c -5.08  -3.28
iter:  15 14:48:46  -180.206663c -5.28  -3.34
iter:  16 14:51:28  -180.206412c -5.54  -3.34
iter:  17 14:54:10  -180.207352c -5.47  -3.42
iter:  18 14:56:51  -180.204987c -5.54  -3.30
iter:  19 14:59:33  -180.204147c -5.60  -3.54
iter:  20 15:02:15  -180.203347c -5.79  -3.63
iter:  21 15:04:58  -180.203551c -5.99  -3.72
iter:  22 15:07:38  -180.204275c -5.95  -3.74
iter:  23 15:10:22  -180.203375c -6.25  -3.77
iter:  24 15:13:02  -180.203605c -6.43  -3.81
iter:  25 15:15:48  -180.203631c -6.71  -3.92
iter:  26 15:18:31  -180.203692c -6.61  -3.97
iter:  27 15:21:12  -180.203854c -6.68  -4.03c
iter:  28 15:23:52  -180.204357c -6.82  -4.09c
iter:  29 15:26:34  -180.203822c -6.88  -4.03c
iter:  30 15:29:15  -180.204049c -7.31  -4.08c
iter:  31 15:31:54  -180.204116c -7.43c -4.22c

Converged after 31 iterations.

Dipole moment: (-34.376075, -0.426073, 0.075573) |e|*Ang

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

Kinetic:       -306.617454
Potential:      +40.795644
External:        +0.000000
XC:             +91.741729
Entropy (-ST):   -3.452450
Local:           -4.397809
--------------------------
Free energy:   -181.930341
Extrapolated:  -180.204116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48903    1.41755
  0   470     -0.47794    1.37071
  0   471     -0.46245    1.30207
  0   472     -0.44472    1.21951

  1   469     -0.44105    1.20199
  1   470     -0.42358    1.11692
  1   471     -0.41043    1.05167
  1   472     -0.39948    0.99694


Fermi level: -0.40009

No gap

Forces in eV/Ang:
  0 Pd    0.02984   -0.01656   -0.05142
  1 Pd    0.01784   -0.05054   -0.00385
  2 Pd   -0.07605    0.04092   -0.18461
  3 Pd   -0.08119    0.04182   -0.22723
  4 Au    0.05410    0.04828    0.12464
  5 Au   -0.02709   -0.10301    0.08259
  6 Pd   -0.02515    0.08691    0.02873
  7 Pd   -0.01863   -0.01042    0.04985
  8 Pd   -0.04389    0.01911   -0.05487
  9 Pd   -0.01874    0.06446    0.09445
 10 Au    0.05739    0.11543   -0.03284
 11 Au   -0.19561   -0.11056    0.15134
 12 Pd    0.19338   -0.01304    0.17889
 13 Au    0.06250   -0.06934    0.32121
 14 Pd   -0.12562   -0.04777    0.04340
 15 Pd    0.02632    0.00420    0.00853
 16 Pd   -0.02494    0.05680   -0.02725
 17 Pd   -0.06739    0.06004   -0.16729
 18 Pd   -0.12489    0.04650   -0.18869
 19 Au    0.08230    0.05471    0.12745
 20 Pd   -0.01891   -0.06881    0.00565
 21 Pd   -0.07548    0.01921    0.03934
 22 Au   -0.06958    0.01178    0.05560
 23 Pd   -0.13440    0.04025    0.15557
 24 Pd   -0.02564    0.01527   -0.06419
 25 Au    0.06039    0.15193   -0.03667
 26 Au   -0.07718   -0.05880   -0.12889
 27 Pd    0.07556   -0.05801    0.18750
 28 Pd    0.06528   -0.07230    0.14795
 29 Pd   -0.06875    0.04125    0.06235
 30 Pd   -0.01455    0.11419    0.01399
 31 Pd    0.03886   -0.03507   -0.10511
 32 Pd    0.00736   -0.08937   -0.11491
 33 Pd    0.01674   -0.04774   -0.06780
 34 Pd    0.06605   -0.05313   -0.07564
 35 Pd    0.03411    0.03599    0.00596
 36 Au    0.04815   -0.06050   -0.01097
 37 Au   -0.01976    0.08558   -0.00129
 38 Pd   -0.01585   -0.01648    0.04617
 39 Pd    0.00913    0.01808    0.07419
 40 Pd    0.06895   -0.07190    0.01685
 41 Pd   -0.01131   -0.00301    0.04667
 42 Pd    0.01833    0.03839    0.00783
 43 Pd   -0.11446    0.02744   -0.06938
 44 Pd   -0.04109    0.04388    0.01032
 45 Pd    0.05001    0.00398   -0.01323
 46 Pd    0.08184   -0.01663    0.00959
 47 Au    0.00621    0.02115   -0.25529
 48 Pd    0.07276    0.03460   -0.06079
 49 Au    0.02066   -0.01550   -0.18726
 50 Pd    0.07426    0.01531    0.01024
 51 Pd    0.04693   -0.05089    0.04340
 52 Pd    0.02326   -0.02936    0.00226
 53 Pd   -0.04355   -0.00776    0.06325
 54 Pd    0.05035   -0.02340   -0.05952
 55 Pd    0.07971   -0.03032    0.04859
 56 Pd    0.08428   -0.05140    0.01412
 57 Pd   -0.00532    0.00719    0.01413
 58 Pd    0.00167   -0.05720   -0.02902
 59 Pd   -0.03554    0.03247    0.00326
 60 Pd   -0.04901    0.00440   -0.06034
 61 Pd    0.02891   -0.05817    0.01105
 62 Pd   -0.00164   -0.02135   -0.02958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713319   -0.004758    9.990074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132755    2.440234   10.004902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518758    0.011589    9.960945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938136    2.467637    9.951208    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.366287    3.289864   12.285205    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.940134    0.814082   12.274736    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.494602    3.284490   12.322049    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105825    0.835872   12.329380    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.489008    1.671707   14.642500    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.924203    4.133106   14.701668    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378326    1.643299   14.663549    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.751368    4.135139   14.724544    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.261846    4.915771   16.977345    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814367    2.450773   17.063318    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.911093    2.451281   16.951632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547158    4.909586    9.993679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955471    7.386967    9.991620    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359893    4.928636    9.954530    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.764699    7.388705    9.968357    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.194926    8.185102   12.283584    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778921    5.756862   12.306877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365950    8.198674   12.320555    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.935743    5.761453   12.327120    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.331619    6.565648   14.697088    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.746846    9.030717   14.641791    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.213705    6.551430   14.663564    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.639728    8.993225   14.668303    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388652   -0.024755   16.995498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.650613    7.354612   16.987378    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519478    0.013242   16.966255    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787092    7.405811   16.941924    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395799   -0.011568    9.981121    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787324    2.422376    9.960005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857976   -0.015024    9.985704    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.304204    2.425915    9.965371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.740216    3.281479   12.349865    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.303423    0.786551   12.315883    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.244978    3.276178   12.311793    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.805632    0.772631   12.307501    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.253411    1.611406   14.655608    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.682591    4.077881   14.649034    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713653    1.640227   14.653581    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125390    4.098610   14.628008    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514267    4.918234   16.911646    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118563    2.464907   16.939147    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711565    4.914927   16.938068    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.309741    2.455374   16.943505    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.192495    4.933622    9.889844    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.653149    7.396790    9.983199    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.732522    4.913007    9.920452    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136766    7.391029   10.009395    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525764    8.185360   12.332296    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115069    5.737920   12.345583    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.091963    8.168792   12.312583    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.673335    5.740554   12.332185    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.097016    6.529251   14.635699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.513490    8.980169   14.630159    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538749    6.554682   14.650616    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961004    8.990864   14.643819    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696272    0.002184   16.937216    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947250    7.378317   16.913156    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880903   -0.026287   16.944915    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124425    7.366975   16.933757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:35:59  -187.253168  -1.82
iter:   2 15:38:39  -214.140833  -1.46  -1.91
iter:   3 15:41:18  -181.931306  -2.01  -1.59
iter:   4 15:43:57  -180.590300  -2.74  -2.32
iter:   5 15:46:37  -180.396143  -3.40  -2.58
iter:   6 15:49:19  -180.408884c -3.43  -2.70
iter:   7 15:51:58  -180.342166c -3.99  -2.65
iter:   8 15:54:38  -180.299343c -4.06  -2.81
iter:   9 15:57:17  -180.284355c -4.30  -2.98
iter:  10 15:59:57  -180.283111c -4.80  -3.16
iter:  11 16:02:37  -180.280677c -5.17  -3.24
iter:  12 16:05:19  -180.278067c -5.18  -3.29
iter:  13 16:07:58  -180.276559c -4.89  -3.42
iter:  14 16:10:38  -180.283351c -5.27  -3.46
iter:  15 16:13:25  -180.274612c -5.43  -3.33
iter:  16 16:16:09  -180.274704c -5.90  -3.62
iter:  17 16:18:49  -180.273616c -5.97  -3.70
iter:  18 16:21:32  -180.273583c -6.06  -3.82
iter:  19 16:24:14  -180.273419c -6.18  -3.82
iter:  20 16:26:54  -180.276286c -5.75  -3.96
iter:  21 16:29:30  -180.273394c -6.22  -3.68
iter:  22 16:32:07  -180.273758c -6.81  -4.09c
iter:  23 16:34:44  -180.273789c -6.78  -4.34c
iter:  24 16:37:21  -180.273840c -7.37  -4.45c
iter:  25 16:40:00  -180.273926c -7.49c -4.50c

Converged after 25 iterations.

Dipole moment: (-36.503567, -0.284966, 0.081332) |e|*Ang

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

Kinetic:       -313.285975
Potential:      +46.222278
External:        +0.000000
XC:             +93.093765
Entropy (-ST):   -3.444443
Local:           -4.581772
--------------------------
Free energy:   -181.996147
Extrapolated:  -180.273926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49018    1.40254
  0   470     -0.48020    1.35994
  0   471     -0.46683    1.30038
  0   472     -0.44828    1.21387

  1   469     -0.44524    1.19929
  1   470     -0.42724    1.11152
  1   471     -0.41536    1.05252
  1   472     -0.40305    0.99103


Fermi level: -0.40484

No gap

Forces in eV/Ang:
  0 Pd   -0.00100    0.00096   -0.04507
  1 Pd   -0.01791   -0.00008   -0.00488
  2 Pd    0.00659   -0.01989   -0.05768
  3 Pd    0.01515   -0.00084   -0.01919
  4 Au   -0.02139   -0.02171   -0.02507
  5 Au    0.03355    0.07773   -0.02978
  6 Pd    0.16636   -0.00247   -0.02400
  7 Pd    0.04026   -0.03965   -0.02529
  8 Pd    0.11239   -0.05706   -0.05318
  9 Pd    0.04102   -0.04025   -0.02587
 10 Au    0.00231   -0.05451    0.08111
 11 Au    0.06375    0.01626    0.14152
 12 Pd    0.09896   -0.01384    0.03696
 13 Au    0.03265   -0.07501    0.13914
 14 Pd   -0.00348   -0.06783    0.02334
 15 Pd    0.00230    0.02224    0.00625
 16 Pd   -0.02014    0.01391   -0.01067
 17 Pd   -0.01955   -0.00088   -0.02358
 18 Pd    0.00212    0.01295   -0.03084
 19 Au   -0.02950   -0.03322   -0.07535
 20 Pd    0.02917   -0.04657   -0.00379
 21 Pd    0.05522   -0.08692   -0.01507
 22 Au    0.07322   -0.06861   -0.00928
 23 Pd    0.08216   -0.05346   -0.01162
 24 Pd    0.06070   -0.01691   -0.04772
 25 Au   -0.03487   -0.11622    0.00615
 26 Au    0.05925    0.09967    0.07052
 27 Pd   -0.00255   -0.00030   -0.00454
 28 Pd    0.01824    0.01570    0.05083
 29 Pd    0.00848   -0.00804   -0.01413
 30 Pd    0.04599    0.05630    0.02456
 31 Pd   -0.03470    0.01114   -0.03391
 32 Pd    0.01078    0.01604    0.01605
 33 Pd    0.04535    0.00428   -0.02460
 34 Pd    0.00501    0.02334    0.02149
 35 Pd   -0.09050    0.00331   -0.11355
 36 Au   -0.07410    0.10809   -0.02616
 37 Au   -0.03881    0.03423   -0.04283
 38 Pd   -0.00858    0.10160    0.03128
 39 Pd   -0.08318    0.08775    0.02421
 40 Pd   -0.15037    0.03240   -0.01764
 41 Pd   -0.04883   -0.02121   -0.02142
 42 Pd    0.01002    0.00547    0.00434
 43 Pd   -0.06382    0.02085    0.07989
 44 Pd   -0.03288    0.02496    0.06084
 45 Pd    0.02771   -0.00250    0.05869
 46 Pd    0.00701   -0.01890    0.06706
 47 Au    0.02063   -0.01174   -0.06678
 48 Pd   -0.00554   -0.00967   -0.00099
 49 Au   -0.02816   -0.01348   -0.06313
 50 Pd    0.03246   -0.04502    0.00733
 51 Pd    0.02777   -0.00462   -0.02223
 52 Pd   -0.00950   -0.01508   -0.11210
 53 Pd   -0.06964    0.01886    0.03444
 54 Pd   -0.05851   -0.03686   -0.12706
 55 Pd   -0.07679    0.03176    0.03042
 56 Pd   -0.09329    0.08595    0.04344
 57 Pd   -0.02313   -0.00676   -0.03893
 58 Pd   -0.00679    0.05082   -0.04244
 59 Pd   -0.02961    0.02143    0.04474
 60 Pd   -0.04553   -0.00389    0.10673
 61 Pd   -0.00136    0.00843    0.04498
 62 Pd   -0.01131    0.00297    0.06048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714387   -0.005243    9.984200    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131988    2.438334   10.004600    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516779    0.011099    9.949674    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936902    2.468927    9.942267    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364795    3.289440   12.283781    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.941877    0.819171   12.271476    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.507788    3.286436   12.320597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108546    0.832690   12.328604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.496354    1.668296   14.636713    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926039    4.132438   14.704518    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379776    1.640693   14.672147    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.751235    4.136400   14.745761    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.277654    4.914227   16.985903    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.819695    2.441824   17.088888    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.905811    2.443490   16.954818    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548286    4.911548    9.994138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952873    7.390209    9.989619    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355764    4.930478    9.946564    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.760772    7.391730    9.959945    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.192792    8.182733   12.277315    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780474    5.752129   12.306133    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369129    8.191102   12.320102    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940199    5.756489   12.327885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.334460    6.561979   14.702331    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.749685    9.030424   14.636300    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.211543    6.543324   14.664892    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.644131    9.000723   14.674149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390524   -0.027210   17.001157    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.654551    7.353760   16.997131    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517866    0.013978   16.966966    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790755    7.415237   16.944140    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394190   -0.011797    9.974769    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788072    2.420334    9.957189    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862332   -0.016343    9.981239    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307073    2.425493    9.964151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.734128    3.282784   12.340743    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.298297    0.794052   12.313100    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.242353    3.281202   12.307406    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804959    0.779719   12.310984    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.247544    1.618855   14.660549    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.672025    4.078627   14.648454    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709304    1.638230   14.653478    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126945    4.100072   14.628303    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.504521    4.920972   16.915946    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114442    2.468579   16.944629    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.715714    4.914778   16.942806    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.313403    2.453120   16.949786    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.193486    4.933871    9.872701    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.655086    7.397804    9.981018    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.731753    4.911309    9.906583    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.142188    7.387968   10.010777    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528692    8.183579   12.331827    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114338    5.736073   12.336311    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.086362    8.169322   12.316973    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.670738    5.736872   12.319541    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.093513    6.530491   14.639716    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.508384    8.985852   14.634441    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536369    6.554266   14.648017    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960509    8.993592   14.639659    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692402    0.005015   16.940911    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941312    7.378343   16.920292    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.882172   -0.027983   16.949178    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123476    7.366564   16.938116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:43:50  -180.833631  -2.69
iter:   2 16:46:27  -180.883108  -2.78  -2.43
iter:   3 16:49:01  -181.097631c -3.19  -2.49
iter:   4 16:51:38  -180.319105  -3.77  -2.33
iter:   5 16:54:16  -180.314576  -4.69  -3.16
iter:   6 16:56:58  -180.311614c -4.78  -3.25
iter:   7 16:59:37  -180.309586c -5.06  -3.39
iter:   8 17:02:19  -180.309115c -5.36  -3.54
iter:   9 17:05:02  -180.309051c -5.89  -3.62
iter:  10 17:07:45  -180.310378c -5.64  -3.67
iter:  11 17:10:27  -180.308741c -5.80  -3.67
iter:  12 17:13:06  -180.308775c -6.10  -3.67
iter:  13 17:15:46  -180.308416c -6.46  -4.00
iter:  14 17:18:30  -180.308215c -6.69  -4.03c
iter:  15 17:21:10  -180.308159c -6.78  -4.13c
iter:  16 17:23:50  -180.308145c -6.78  -4.20c
iter:  17 17:26:30  -180.307865c -6.81  -4.27c
iter:  18 17:29:11  -180.308164c -6.99  -4.29c
iter:  19 17:31:52  -180.308043c -7.49c -4.45c

Converged after 19 iterations.

Dipole moment: (-33.906705, 0.478888, 0.080708) |e|*Ang

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

Kinetic:       -318.168487
Potential:      +50.309474
External:        +0.000000
XC:             +93.828633
Entropy (-ST):   -3.439702
Local:           -4.557813
--------------------------
Free energy:   -182.027894
Extrapolated:  -180.308043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49291    1.40485
  0   470     -0.48174    1.35712
  0   471     -0.46879    1.29940
  0   472     -0.45046    1.21386

  1   469     -0.44736    1.19900
  1   470     -0.42942    1.11152
  1   471     -0.41685    1.04912
  1   472     -0.40560    0.99289


Fermi level: -0.40702

No gap

Forces in eV/Ang:
  0 Pd   -0.00714    0.00727   -0.01418
  1 Pd   -0.00132    0.00988    0.00304
  2 Pd    0.02513   -0.01653   -0.02425
  3 Pd    0.02164   -0.00579   -0.01347
  4 Au    0.03957   -0.01552   -0.00421
  5 Au    0.02573    0.01019   -0.05596
  6 Pd    0.04576   -0.01899   -0.02340
  7 Pd    0.00818   -0.00649   -0.04015
  8 Pd    0.04136   -0.01661   -0.01509
  9 Pd    0.03693   -0.04618    0.00250
 10 Au    0.02859    0.02427    0.07277
 11 Au    0.02165   -0.04433    0.10241
 12 Pd    0.06317   -0.01239    0.05385
 13 Au    0.01839   -0.04805    0.08169
 14 Pd    0.00581   -0.04502    0.02630
 15 Pd   -0.00586    0.00398   -0.01240
 16 Pd    0.00240   -0.00738   -0.00483
 17 Pd    0.01207   -0.00558   -0.00150
 18 Pd    0.01684   -0.01843   -0.01093
 19 Au    0.00981   -0.02023   -0.03721
 20 Pd    0.03273   -0.04869   -0.02929
 21 Pd    0.01961   -0.02958   -0.02785
 22 Au    0.05846   -0.02099   -0.01209
 23 Pd    0.05153   -0.02025   -0.00055
 24 Pd    0.05845   -0.03023   -0.01751
 25 Au    0.01656   -0.00691    0.00011
 26 Au   -0.01444   -0.00883    0.03278
 27 Pd   -0.01176    0.00620    0.02792
 28 Pd   -0.00920    0.02732    0.01675
 29 Pd    0.00325   -0.00404   -0.00747
 30 Pd    0.04316    0.03730    0.01325
 31 Pd   -0.01128    0.00536    0.00008
 32 Pd    0.00739    0.02050    0.01697
 33 Pd    0.00838    0.01860   -0.00384
 34 Pd   -0.01347    0.02531   -0.00345
 35 Pd   -0.00904    0.00373   -0.05195
 36 Au   -0.02521    0.03174   -0.01187
 37 Au   -0.07100    0.03741   -0.02896
 38 Pd   -0.01478    0.04858   -0.00183
 39 Pd   -0.06988    0.07246    0.03067
 40 Pd   -0.06376    0.01805   -0.02402
 41 Pd   -0.00924    0.01552   -0.03612
 42 Pd   -0.02922   -0.03260   -0.04445
 43 Pd   -0.01433    0.00069    0.06367
 44 Pd   -0.00082   -0.00698    0.01891
 45 Pd    0.00309   -0.00527    0.04205
 46 Pd   -0.00700   -0.00875    0.05213
 47 Au   -0.00875   -0.00487   -0.02556
 48 Pd   -0.00281   -0.01292   -0.00855
 49 Au   -0.01697   -0.00281   -0.04460
 50 Pd   -0.01043   -0.01619    0.00785
 51 Pd   -0.00495    0.02761   -0.00463
 52 Pd   -0.02788   -0.01684   -0.05882
 53 Pd   -0.03707    0.03335    0.01217
 54 Pd   -0.04507   -0.00936   -0.08720
 55 Pd   -0.08412    0.01316   -0.01309
 56 Pd   -0.03982    0.04660    0.01934
 57 Pd   -0.01353    0.00964   -0.03055
 58 Pd   -0.01016    0.03038   -0.01870
 59 Pd   -0.00658   -0.00220    0.01846
 60 Pd   -0.01755    0.00210    0.06060
 61 Pd   -0.00266    0.00575    0.03082
 62 Pd   -0.00864    0.01884    0.05343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.718657   -0.007184    9.960703    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128918    2.430734   10.003391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.508863    0.009140    9.904588    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931969    2.474089    9.906505    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.358829    3.287743   12.278087    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.948848    0.839529   12.258435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560533    3.294221   12.314791    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119429    0.819964   12.325498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525736    1.654650   14.613564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933381    4.129766   14.715918    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.385577    1.630268   14.706535    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750703    4.141443   14.830627    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.340883    4.908050   17.020135    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.841004    2.406032   17.191171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.884685    2.412326   16.967563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552799    4.919396    9.995976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.942479    7.403176    9.981616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.339249    4.937843    9.914701    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.745063    7.403828    9.926300    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.184255    8.173257   12.252240    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786687    5.733198   12.303156    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381847    8.160814   12.318294    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958023    5.736636   12.330945    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.345822    6.547299   14.723307    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.761041    9.029249   14.614339    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.202896    6.510899   14.670205    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.661744    9.030715   14.697529    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398012   -0.037031   17.023794    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.670301    7.350354   17.036144    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.511417    0.016924   16.969810    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805410    7.452941   16.953003    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.387754   -0.012711    9.949359    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791064    2.412164    9.945928    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879757   -0.021620    9.963377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318549    2.423807    9.959272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709777    3.288005   12.304254    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.277793    0.824055   12.301972    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.231850    3.301301   12.289860    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802267    0.808073   12.324917    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224073    1.648652   14.680312    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629762    4.081613   14.646136    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691909    1.630240   14.653065    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133164    4.105919   14.629482    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.465536    4.931923   16.933147    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.097959    2.483265   16.966558    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.732309    4.914183   16.961757    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.328049    2.444105   16.974909    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197449    4.934869    9.804127    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.662834    7.401861    9.972292    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.728680    4.904517    9.851107    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.163879    7.375724   10.016306    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540402    8.176453   12.329950    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111414    5.728683   12.299223    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063960    8.171443   12.334535    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.660348    5.722142   12.268963    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.079502    6.535452   14.655784    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487959    9.008585   14.651569    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526848    6.552601   14.637622    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958527    9.004503   14.623019    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676924    0.016339   16.955695    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.917557    7.378449   16.948835    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.887251   -0.034770   16.966229    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119677    7.364924   16.955553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:35:43  -187.382040  -1.47
iter:   2 17:38:21  -182.490372  -1.74  -1.87
iter:   3 17:40:56  -184.857335  -2.39  -2.22
iter:   4 17:43:37  -180.375751  -2.88  -1.98
iter:   5 17:46:20  -180.297550  -3.57  -2.57
iter:   6 17:49:03  -180.264057c -3.58  -2.66
iter:   7 17:51:45  -180.240772c -3.99  -2.77
iter:   8 17:54:30  -180.232488c -4.01  -2.87
iter:   9 17:57:11  -180.225795c -4.41  -2.99
iter:  10 17:59:59  -180.222535c -4.64  -3.07
iter:  11 18:02:48  -180.222721c -4.61  -3.20
iter:  12 18:05:32  -180.237423c -4.83  -3.33
iter:  13 18:08:13  -180.219622c -5.10  -3.15
iter:  14 18:10:52  -180.219614c -5.53  -3.48
iter:  15 18:13:37  -180.218097c -5.63  -3.60
iter:  16 18:16:28  -180.217725c -5.64  -3.69
iter:  17 18:19:21  -180.217391c -5.88  -3.81
iter:  18 18:22:15  -180.217897c -6.19  -3.90
iter:  19 18:25:10  -180.217274c -6.39  -3.90
iter:  20 18:28:03  -180.217750c -6.34  -3.94
iter:  21 18:30:57  -180.217603c -6.47  -4.13c
iter:  22 18:33:50  -180.217784c -6.78  -4.22c
iter:  23 18:36:43  -180.217815c -7.16  -4.29c
iter:  24 18:39:35  -180.218007c -7.30  -4.32c
iter:  25 18:42:25  -180.217833c -7.41c -4.31c

Converged after 25 iterations.

Dipole moment: (-23.638531, 3.525138, 0.080386) |e|*Ang

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

Kinetic:       -330.104642
Potential:      +60.071656
External:        +0.000000
XC:             +96.130647
Entropy (-ST):   -3.418448
Local:           -4.606270
--------------------------
Free energy:   -181.927057
Extrapolated:  -180.217833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50111    1.41528
  0   470     -0.48339    1.33936
  0   471     -0.47335    1.29418
  0   472     -0.45535    1.20997

  1   469     -0.45360    1.20163
  1   470     -0.43602    1.11598
  1   471     -0.42085    1.04063
  1   472     -0.41281    1.00048


Fermi level: -0.41272

No gap

Forces in eV/Ang:
  0 Pd   -0.03886    0.02390    0.11730
  1 Pd    0.06241    0.05134    0.03079
  2 Pd    0.08974   -0.00865    0.11765
  3 Pd    0.04194   -0.03172    0.03891
  4 Au    0.26240    0.00171    0.04109
  5 Au    0.00020   -0.23742   -0.16812
  6 Pd   -0.40758   -0.07079   -0.02614
  7 Pd   -0.11349    0.10898   -0.10127
  8 Pd   -0.21915    0.13403    0.12790
  9 Pd    0.00688   -0.05931    0.09499
 10 Au    0.10051    0.32703    0.03300
 11 Au   -0.13157   -0.25252   -0.00220
 12 Pd   -0.08625   -0.01692    0.09345
 13 Au   -0.00825    0.05115   -0.10888
 14 Pd    0.04346    0.06510    0.01158
 15 Pd   -0.04105   -0.05992   -0.07456
 16 Pd    0.09508   -0.08362    0.02908
 17 Pd    0.12696   -0.01693    0.08727
 18 Pd    0.07308   -0.12263    0.05214
 19 Au    0.13589    0.02216    0.05330
 20 Pd    0.02490   -0.01908   -0.10459
 21 Pd   -0.10989    0.16587   -0.07241
 22 Au   -0.00966    0.17081   -0.01820
 23 Pd   -0.08486    0.12126    0.01927
 24 Pd    0.02763   -0.06389    0.10510
 25 Au    0.17429    0.37274   -0.01216
 26 Au   -0.27472   -0.38702   -0.06765
 27 Pd   -0.02481    0.01715    0.12128
 28 Pd   -0.07896    0.06406   -0.13073
 29 Pd   -0.02672    0.01086   -0.02368
 30 Pd    0.01544   -0.05176   -0.05062
 31 Pd    0.05431   -0.00825    0.13705
 32 Pd   -0.00088    0.05556    0.03299
 33 Pd   -0.10126    0.06347    0.08874
 34 Pd   -0.08617    0.03620   -0.09857
 35 Pd    0.26620   -0.00006    0.15360
 36 Au    0.13669   -0.23260    0.02493
 37 Au   -0.16365   -0.00310    0.00440
 38 Pd   -0.01916   -0.14221   -0.10694
 39 Pd    0.01048   -0.02455    0.05111
 40 Pd    0.26777   -0.04075   -0.03598
 41 Pd    0.12331    0.13850   -0.05595
 42 Pd   -0.15237   -0.15519   -0.18481
 43 Pd    0.17505   -0.04769   -0.01373
 44 Pd    0.09920   -0.11691   -0.14925
 45 Pd   -0.08715   -0.00965   -0.04390
 46 Pd   -0.07095    0.03035   -0.00918
 47 Au   -0.10452    0.01174    0.08562
 48 Pd   -0.00463   -0.02739   -0.05300
 49 Au    0.02883    0.03131   -0.00225
 50 Pd   -0.16478    0.08561    0.00147
 51 Pd   -0.12054    0.13108    0.03642
 52 Pd   -0.07894   -0.01394    0.12766
 53 Pd    0.10079    0.05901   -0.07942
 54 Pd    0.01549    0.10056    0.06328
 55 Pd   -0.08327   -0.05654   -0.13174
 56 Pd    0.18881   -0.11353   -0.05531
 57 Pd    0.02510    0.06914    0.02761
 58 Pd   -0.02450   -0.05318    0.08676
 59 Pd    0.06838   -0.08074   -0.09434
 60 Pd    0.06446    0.02187   -0.12516
 61 Pd   -0.00793    0.00384   -0.02932
 62 Pd    0.00915    0.06373    0.00008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715254   -0.005637    9.979430    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131365    2.436791   10.004355    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515172    0.010701    9.940520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935901    2.469975    9.935007    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.363584    3.289095   12.282625    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.943292    0.823304   12.268828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518497    3.288016   12.319419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110755    0.830107   12.327973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.502319    1.665525   14.632013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.927529    4.131895   14.706832    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.380954    1.638577   14.679128    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.751127    4.137424   14.762991    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.290491    4.912973   16.992853    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.824021    2.434558   17.109654    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.901522    2.437163   16.957406    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549202    4.913141    9.994511    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950763    7.392842    9.987995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.352411    4.931973    9.940095    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.757583    7.394186    9.953114    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.191059    8.180809   12.272224    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781735    5.748285   12.305528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371711    8.184953   12.319735    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.943818    5.752459   12.328506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.336767    6.558998   14.706590    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.751991    9.030185   14.631842    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.209788    6.536741   14.665971    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.647707    9.006812   14.678895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392044   -0.029204   17.005753    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.657749    7.353069   17.005052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.516556    0.014576   16.967543    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793731    7.422891   16.945939    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392884   -0.011982    9.969610    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788679    2.418675    9.954903    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865870   -0.017415    9.977613    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.309403    2.425151    9.963160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.729184    3.283844   12.333335    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.294134    0.800143   12.310841    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.240220    3.285283   12.303844    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804413    0.785476   12.313813    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.242779    1.624905   14.664561    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.663445    4.079233   14.647984    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705772    1.636607   14.653394    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.128207    4.101259   14.628542    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496606    4.923195   16.919438    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.111096    2.471560   16.949081    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719083    4.914657   16.946653    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.316376    2.451290   16.954887    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.194290    4.934073    9.858778    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.656659    7.398628    9.979246    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.731129    4.909930    9.895320    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.146592    7.385482   10.011900    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531069    8.182132   12.331446    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113744    5.734572   12.328781    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.081814    8.169753   12.320539    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.668629    5.733882   12.309272    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.090668    6.531498   14.642978    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.504237    8.990468   14.637918    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534436    6.553928   14.645907    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960106    8.995807   14.636281    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689260    0.007314   16.943913    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936489    7.378365   16.926087    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.883203   -0.029361   16.952640    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122704    7.366231   16.941656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:46:27  -185.378648  -1.70
iter:   2 18:49:12  -187.263224  -1.79  -1.94
iter:   3 18:52:02  -186.968829  -2.17  -1.92
iter:   4 18:54:50  -180.520945  -2.72  -1.94
iter:   5 18:57:37  -180.398435  -3.58  -2.54
iter:   6 19:00:27  -180.349880c -3.83  -2.69
iter:   7 19:03:16  -180.334882c -4.23  -2.83
iter:   8 19:06:02  -180.332369c -4.18  -2.91
iter:   9 19:08:46  -180.327378c -4.36  -3.01
iter:  10 19:11:28  -180.322267c -4.88  -3.13
iter:  11 19:14:09  -180.334392c -4.87  -3.23
iter:  12 19:16:55  -180.320472c -4.88  -3.16
iter:  13 19:19:40  -180.319328c -5.04  -3.43
iter:  14 19:22:26  -180.319873c -5.47  -3.57
iter:  15 19:25:00  -180.319283c -5.68  -3.65
iter:  16 19:27:43  -180.318754c -5.81  -3.75
iter:  17 19:30:26  -180.320160c -5.89  -3.87
iter:  18 19:33:05  -180.318749c -6.16  -3.80
iter:  19 19:35:43  -180.318741c -6.42  -4.04c
iter:  20 19:38:23  -180.318842c -6.76  -4.16c
iter:  21 19:41:05  -180.318732c -6.77  -4.21c
iter:  22 19:43:45  -180.318691c -6.96  -4.28c
iter:  23 19:46:25  -180.318841c -7.06  -4.37c
iter:  24 19:49:04  -180.318606c -7.35  -4.37c
iter:  25 19:51:41  -180.318662c -7.49c -4.38c

Converged after 25 iterations.

Dipole moment: (-31.795382, 1.099654, 0.080483) |e|*Ang

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

Kinetic:       -321.201092
Potential:      +52.783429
External:        +0.000000
XC:             +94.385178
Entropy (-ST):   -3.435493
Local:           -4.568430
--------------------------
Free energy:   -182.036408
Extrapolated:  -180.318662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49552    1.40679
  0   470     -0.48316    1.35397
  0   471     -0.47064    1.29801
  0   472     -0.45254    1.21350

  1   469     -0.44956    1.19925
  1   470     -0.43171    1.11223
  1   471     -0.41859    1.04705
  1   472     -0.40817    0.99501


Fermi level: -0.40917

No gap

Forces in eV/Ang:
  0 Pd   -0.01343    0.00868    0.01300
  1 Pd    0.01150    0.01992    0.00633
  2 Pd    0.04038   -0.01240    0.01187
  3 Pd    0.03079   -0.01725    0.00480
  4 Au    0.08289   -0.01229    0.01240
  5 Au    0.01780   -0.04140   -0.07016
  6 Pd   -0.06532   -0.03220   -0.01278
  7 Pd   -0.02022    0.02148   -0.03867
  8 Pd   -0.02396    0.01525    0.01599
  9 Pd    0.02942   -0.04685    0.00611
 10 Au    0.04356    0.08604    0.05494
 11 Au   -0.00845   -0.09104    0.05846
 12 Pd    0.00875   -0.01023    0.05002
 13 Au    0.00635   -0.02201    0.03134
 14 Pd    0.02290   -0.00755    0.01907
 15 Pd   -0.01678   -0.00891   -0.02415
 16 Pd    0.02312   -0.02446    0.00208
 17 Pd    0.04278   -0.01104    0.02622
 18 Pd    0.03342   -0.04367    0.00677
 19 Au    0.03838   -0.00881   -0.00908
 20 Pd    0.03206   -0.03839   -0.03767
 21 Pd   -0.01326    0.02615   -0.02611
 22 Au    0.04016    0.01874   -0.00806
 23 Pd    0.01768    0.01654   -0.01586
 24 Pd    0.04364   -0.03281    0.01020
 25 Au    0.04988    0.07769   -0.00521
 26 Au   -0.07221   -0.08736    0.00312
 27 Pd   -0.01770    0.01697    0.04032
 28 Pd   -0.03230    0.03775   -0.02122
 29 Pd   -0.00635   -0.00483   -0.00607
 30 Pd    0.02885    0.00970    0.00211
 31 Pd    0.00570    0.00468    0.03369
 32 Pd    0.00092    0.03078    0.02387
 33 Pd   -0.02113    0.02536    0.01654
 34 Pd   -0.02945    0.03266   -0.01817
 35 Pd    0.05633    0.00339    0.00402
 36 Au    0.01562   -0.02829    0.00189
 37 Au   -0.08810    0.03055   -0.01365
 38 Pd   -0.01478   -0.00067   -0.02090
 39 Pd   -0.04589    0.04128    0.01647
 40 Pd    0.01801    0.00216   -0.03065
 41 Pd    0.02553    0.03906   -0.04051
 42 Pd   -0.05375   -0.06167   -0.07475
 43 Pd    0.03343   -0.01263    0.04325
 44 Pd    0.02612   -0.03566   -0.01906
 45 Pd   -0.01854   -0.00949    0.02330
 46 Pd   -0.02338    0.00071    0.03601
 47 Au   -0.02837   -0.00127    0.00588
 48 Pd   -0.00491   -0.01960   -0.01371
 49 Au   -0.00979    0.00469   -0.02715
 50 Pd   -0.04923    0.00866    0.00624
 51 Pd   -0.03345    0.04868    0.00651
 52 Pd   -0.03883   -0.01293   -0.00697
 53 Pd    0.00002    0.03444   -0.00701
 54 Pd   -0.02645    0.01366   -0.03169
 55 Pd   -0.07497   -0.00122   -0.05204
 56 Pd    0.01062    0.00860   -0.01023
 57 Pd    0.00040    0.02233   -0.01620
 58 Pd   -0.00719    0.00846    0.00702
 59 Pd    0.01594   -0.02661   -0.00432
 60 Pd    0.00951    0.01054    0.01641
 61 Pd   -0.00222    0.01144    0.01963
 62 Pd    0.00106    0.02367    0.04169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714207   -0.004906    9.978914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132135    2.438261   10.004863    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518662    0.009204    9.938580    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938732    2.468600    9.933307    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.370891    3.287604   12.283029    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.945691    0.821338   12.260867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516753    3.285293   12.317618    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109803    0.831114   12.323836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.502680    1.665736   14.631786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931079    4.126916   14.707934    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.385429    1.645600   14.687265    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750957    4.129373   14.774942    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.295858    4.911521   16.999869    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.826158    2.429723   17.119883    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.902452    2.434028   16.960149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547872    4.912932    9.992336    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952203    7.391365    9.987634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355388    4.931312    9.940581    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.759932    7.390825    9.951627    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.193823    8.179030   12.268968    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785410    5.743210   12.301678    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371741    8.184889   12.316958    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.949391    5.752527   12.327797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.339897    6.559225   14.706199    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.757284    9.026857   14.631188    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.213672    6.541053   14.665960    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.642463    9.001127   14.681442    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390713   -0.028162   17.010822    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655720    7.356659   17.005711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.515666    0.014204   16.966975    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797765    7.426513   16.946847    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392744   -0.011479    9.971100    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789009    2.421293    9.956692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865245   -0.015244    9.977960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307285    2.428366    9.961317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.732394    3.284480   12.330628    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.293754    0.800155   12.310140    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.230914    3.289607   12.301104    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802804    0.787892   12.312838    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.236342    1.631314   14.667498    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.661379    4.079940   14.644774    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706796    1.639696   14.649298    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123506    4.095710   14.621466    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496994    4.922797   16.925288    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112370    2.469206   16.949054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718504    4.913687   16.950513    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.315042    2.450670   16.960392    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.191926    4.933932    9.854688    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.656567    7.396930    9.977433    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.729814    4.909871    9.888876    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143406    7.385218   10.012903    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528716    8.186375   12.331752    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109725    5.732805   12.324993    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.080022    8.173296   12.321131    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.665005    5.734033   12.302218    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.081999    6.531930   14.639165    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.503230    8.993382   14.638314    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.533708    6.555905   14.643421    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959244    8.997729   14.635649    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689632    0.005595   16.944735    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935614    7.379357   16.930269    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.883289   -0.028595   16.955903    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122491    7.368439   16.947210    ( 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 19:55:33  -180.823770  -3.00
iter:   2 19:58:11  -184.452210  -2.57  -2.47
iter:   3 20:00:50  -180.444082  -2.98  -2.05
iter:   4 20:03:30  -180.337364  -3.93  -2.81
iter:   5 20:06:08  -180.337035c -4.56  -3.30
iter:   6 20:08:47  -180.331603c -5.21  -3.22
iter:   7 20:11:28  -180.330205c -5.17  -3.48
iter:   8 20:14:04  -180.329696c -5.31  -3.65
iter:   9 20:16:46  -180.329681c -6.00  -3.78
iter:  10 20:19:30  -180.329278c -6.20  -3.85
iter:  11 20:22:14  -180.329357c -6.15  -3.94
iter:  12 20:24:45  -180.330255c -6.30  -4.05c
iter:  13 20:27:24  -180.329181c -6.65  -3.85
iter:  14 20:30:04  -180.329273c -7.15  -4.18c
iter:  15 20:32:26  -180.329208c -7.09  -4.25c
iter:  16 20:34:49  -180.328995c -6.99  -4.25c
iter:  17 20:37:32  -180.328989c -7.28  -4.47c
iter:  18 20:40:07  -180.329055c -7.54c -4.57c

Converged after 18 iterations.

Dipole moment: (-31.132054, 0.986714, 0.077306) |e|*Ang

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

Kinetic:       -322.474197
Potential:      +53.815551
External:        +0.000000
XC:             +94.613295
Entropy (-ST):   -3.434531
Local:           -4.566439
--------------------------
Free energy:   -182.046320
Extrapolated:  -180.329055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49565    1.40772
  0   470     -0.48258    1.35181
  0   471     -0.47116    1.30082
  0   472     -0.45211    1.21189

  1   469     -0.44948    1.19927
  1   470     -0.43147    1.11149
  1   471     -0.41807    1.04492
  1   472     -0.40847    0.99694


Fermi level: -0.40908

No gap

Forces in eV/Ang:
  0 Pd   -0.00471    0.00409    0.01253
  1 Pd    0.01054    0.00933   -0.00914
  2 Pd    0.01130   -0.01222   -0.00216
  3 Pd    0.01949    0.00788    0.00347
  4 Au   -0.01852   -0.00937    0.02457
  5 Au    0.00210   -0.00839    0.02450
  6 Pd    0.00822   -0.00738   -0.01733
  7 Pd    0.00009   -0.01304   -0.02909
  8 Pd    0.00997   -0.00832   -0.00034
  9 Pd   -0.02172    0.00448    0.01163
 10 Au   -0.03731   -0.03466    0.01162
 11 Au    0.02843    0.04394    0.05520
 12 Pd    0.01289    0.00072    0.02923
 13 Au    0.01166   -0.01351    0.05908
 14 Pd    0.00664   -0.00437    0.03376
 15 Pd    0.00240   -0.00490   -0.00658
 16 Pd    0.00588   -0.01635    0.00811
 17 Pd    0.00986   -0.01244    0.01337
 18 Pd    0.01964   -0.01714    0.00384
 19 Au   -0.00208    0.00600   -0.01076
 20 Pd    0.02021    0.00832    0.00817
 21 Pd    0.00718    0.02010   -0.01745
 22 Au   -0.01325    0.00016    0.00308
 23 Pd    0.01694   -0.00216    0.00358
 24 Pd   -0.00867    0.00019   -0.00839
 25 Au   -0.02374   -0.03958    0.00002
 26 Au    0.00673    0.03688   -0.01579
 27 Pd   -0.01531   -0.00039    0.02485
 28 Pd   -0.00416    0.01224    0.00598
 29 Pd   -0.00224    0.01215    0.00670
 30 Pd    0.01604   -0.00671    0.00438
 31 Pd    0.01949   -0.00530   -0.00042
 32 Pd    0.00339    0.01355   -0.01177
 33 Pd   -0.01256    0.01456    0.01571
 34 Pd   -0.02219    0.02067   -0.00485
 35 Pd   -0.02129   -0.00052   -0.02116
 36 Au   -0.00411    0.01432    0.01106
 37 Au    0.02380   -0.01157    0.00834
 38 Pd   -0.00115   -0.00637    0.00337
 39 Pd    0.01735    0.01078    0.01720
 40 Pd    0.00297    0.00445   -0.00995
 41 Pd   -0.00643    0.00417   -0.00382
 42 Pd   -0.01303    0.00684   -0.00380
 43 Pd    0.01167   -0.00899   -0.01429
 44 Pd    0.01138   -0.01973   -0.03011
 45 Pd    0.00595    0.00012   -0.01602
 46 Pd    0.00051   -0.00441    0.00929
 47 Au   -0.00502   -0.00190   -0.01588
 48 Pd   -0.00063   -0.01531   -0.02979
 49 Au   -0.01034    0.00111   -0.02626
 50 Pd   -0.02503    0.00889    0.00951
 51 Pd   -0.02247    0.00868   -0.00065
 52 Pd   -0.00059    0.01025    0.00061
 53 Pd    0.01026    0.01370   -0.00021
 54 Pd   -0.01309   -0.00253   -0.03319
 55 Pd    0.00347   -0.02149   -0.00898
 56 Pd   -0.01296    0.00312    0.02178
 57 Pd   -0.01751   -0.01519    0.01067
 58 Pd    0.00275    0.01511    0.02297
 59 Pd    0.00612   -0.00862   -0.02619
 60 Pd    0.00676    0.00234   -0.01517
 61 Pd    0.00261   -0.00079    0.00423
 62 Pd   -0.00986    0.00671   -0.00312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713507   -0.004269    9.979169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133697    2.439453   10.004067    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520853    0.007365    9.935291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941579    2.469204    9.930756    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372216    3.286127   12.286151    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.946990    0.819581   12.259744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517914    3.283863   12.314895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109508    0.829845   12.318956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.504272    1.664806   14.630843    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930259    4.125529   14.710746    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.383781    1.645252   14.693145    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.752918    4.130364   14.789754    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.302436    4.910725   17.008074    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829328    2.424769   17.135634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.902278    2.431070   16.965630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547797    4.912498    9.990679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953110    7.389556    9.987991    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357018    4.930167    9.940490    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.762052    7.388012    9.949518    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.194894    8.178840   12.266045    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789300    5.741126   12.300719    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372492    8.186392   12.313921    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.950529    5.752240   12.328183    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.342674    6.558945   14.707942    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.758694    9.025495   14.629155    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.212870    6.538484   14.666080    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.640965    9.003028   14.681086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389007   -0.028358   17.017480    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655116    7.359150   17.008507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.514449    0.015687   16.967873    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801639    7.429071   16.947991    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394907   -0.012063    9.970521    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789600    2.423202    9.955230    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864079   -0.013076    9.979011    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.304573    2.431672    9.959323    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.731214    3.285029   12.326305    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.292899    0.802095   12.310691    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.229069    3.291204   12.300283    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801851    0.788741   12.313284    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.234924    1.636145   14.671667    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.660195    4.080430   14.642307    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706108    1.641348   14.647301    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120197    4.094266   14.617862    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496812    4.922053   16.926348    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113577    2.466580   16.946302    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719589    4.913260   16.950892    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.315355    2.449586   16.964584    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.190322    4.933868    9.847652    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.657069    7.394852    9.972765    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.728235    4.909711    9.880414    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.140175    7.385911   10.014638    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525621    8.188824   12.332034    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.107825    5.732823   12.322511    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.079746    8.176327   12.322091    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662056    5.733370   12.293856    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.078625    6.529654   14.637084    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.501386    8.995278   14.641376    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531179    6.555135   14.643330    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959121    9.000205   14.637368    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689884    0.004315   16.942573    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935069    7.380118   16.930815    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.883950   -0.028889   16.958322    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121222    7.370021   16.949645    ( 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 20:43:36  -180.854482  -3.19
iter:   2 20:45:59  -186.560744  -2.47  -2.44
iter:   3 20:48:27  -180.466175  -2.92  -1.96
iter:   4 20:50:55  -180.342420  -3.76  -2.82
iter:   5 20:53:22  -180.336405c -4.53  -3.32
iter:   6 20:55:48  -180.334901c -5.22  -3.46
iter:   7 20:58:29  -180.334316c -5.46  -3.60
iter:   8 21:01:15  -180.333511c -5.60  -3.74
iter:   9 21:03:41  -180.333736c -6.17  -3.85
iter:  10 21:06:11  -180.333208c -6.45  -3.91
iter:  11 21:08:58  -180.333314c -6.32  -4.02c
iter:  12 21:11:37  -180.333600c -6.43  -4.08c
iter:  13 21:14:17  -180.333042c -6.72  -4.06c
iter:  14 21:16:53  -180.332965c -7.24  -4.29c
iter:  15 21:19:25  -180.333093c -7.45c -4.37c

Converged after 15 iterations.

Dipole moment: (-30.840425, 1.085808, 0.076774) |e|*Ang

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

Kinetic:       -324.300651
Potential:      +55.327648
External:        +0.000000
XC:             +94.931997
Entropy (-ST):   -3.433827
Local:           -4.575174
--------------------------
Free energy:   -182.050007
Extrapolated:  -180.333093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49698    1.40926
  0   470     -0.48318    1.35023
  0   471     -0.47263    1.30313
  0   472     -0.45299    1.21149

  1   469     -0.45059    1.20003
  1   470     -0.43232    1.11093
  1   471     -0.41890    1.04425
  1   472     -0.40971    0.99832


Fermi level: -0.41004

No gap

Forces in eV/Ang:
  0 Pd   -0.00798   -0.00107    0.00731
  1 Pd    0.00321    0.00321   -0.00910
  2 Pd   -0.00063    0.00593    0.00698
  3 Pd    0.00518    0.00105    0.01994
  4 Au   -0.02080    0.00577    0.04645
  5 Au   -0.01329    0.01570    0.01659
  6 Pd   -0.00131    0.00289    0.00140
  7 Pd    0.00579    0.00264    0.00043
  8 Pd   -0.01458    0.01095   -0.01226
  9 Pd   -0.01293    0.02065   -0.00113
 10 Au    0.00187   -0.00127    0.00814
 11 Au   -0.01556    0.00455    0.02025
 12 Pd    0.00166    0.00911    0.00678
 13 Au   -0.00176    0.00283    0.00422
 14 Pd    0.00564    0.02405    0.01364
 15 Pd   -0.00208    0.00613    0.00423
 16 Pd   -0.00827   -0.00044    0.00989
 17 Pd   -0.00833   -0.00430    0.02110
 18 Pd   -0.00514    0.00395    0.00938
 19 Au   -0.00771   -0.00102    0.00733
 20 Pd   -0.02039    0.01747    0.02436
 21 Pd   -0.01388    0.00233    0.00910
 22 Au   -0.01938    0.01160    0.01958
 23 Pd   -0.02602    0.00211   -0.01358
 24 Pd   -0.02437    0.00746   -0.01463
 25 Au    0.00075   -0.00818   -0.00117
 26 Au    0.01213   -0.00523   -0.00193
 27 Pd   -0.00605   -0.00945   -0.00679
 28 Pd    0.00556   -0.00572   -0.02349
 29 Pd   -0.00275    0.00178    0.00338
 30 Pd   -0.00358   -0.01569   -0.00262
 31 Pd    0.00916    0.00125   -0.00506
 32 Pd   -0.00396    0.00216   -0.00741
 33 Pd    0.00750   -0.00595    0.00940
 34 Pd   -0.00060   -0.00340    0.00194
 35 Pd   -0.00726    0.00573   -0.01686
 36 Au   -0.00600   -0.00071    0.01380
 37 Au    0.02133   -0.02027    0.02263
 38 Pd    0.01009    0.00116    0.02620
 39 Pd    0.00415   -0.01255    0.00693
 40 Pd    0.01495    0.00011    0.00536
 41 Pd    0.00204   -0.00623   -0.00143
 42 Pd    0.01772    0.01776    0.00875
 43 Pd    0.00648   -0.00227   -0.03116
 44 Pd    0.00059    0.00467   -0.02687
 45 Pd    0.01805    0.00327   -0.03262
 46 Pd    0.01951    0.00223   -0.02017
 47 Au    0.00309   -0.00596   -0.00444
 48 Pd    0.00323   -0.00245   -0.01615
 49 Au    0.01021   -0.00084   -0.00277
 50 Pd    0.00601   -0.00393    0.00274
 51 Pd    0.01299   -0.01553    0.01533
 52 Pd    0.00769    0.00681    0.00378
 53 Pd    0.00890   -0.02340    0.00746
 54 Pd    0.01878    0.00485   -0.00316
 55 Pd    0.02082    0.00399    0.00091
 56 Pd    0.00202   -0.01355    0.01336
 57 Pd   -0.00156   -0.00661    0.00913
 58 Pd   -0.00636   -0.01296   -0.00733
 59 Pd    0.00667   -0.00530   -0.02164
 60 Pd    0.00454   -0.00940   -0.02989
 61 Pd    0.00284   -0.01318   -0.01396
 62 Pd   -0.00194   -0.01350   -0.02772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712556   -0.004188    9.980280    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134358    2.440146   10.003102    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521437    0.007508    9.936034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942782    2.469321    9.932700    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.370693    3.286325   12.290993    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.945983    0.820359   12.261138    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517228    3.283639   12.314510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109804    0.830017   12.317966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.502867    1.665795   14.629941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928817    4.127089   14.711015    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.383468    1.645155   14.694620    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.752071    4.130980   14.793324    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.302883    4.911477   17.009790    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829476    2.424567   17.137588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.903154    2.433112   16.967801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547507    4.912829    9.990668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952741    7.388891    9.989096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.356922    4.929383    9.942966    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.762369    7.387546    9.950553    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.194511    8.178820   12.266384    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788217    5.742590   12.302740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371255    8.187388   12.314090    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.948798    5.753527   12.329939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.340839    6.559280   14.706676    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.756643    9.025884   14.627795    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.212863    6.537612   14.665944    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.641505    9.002530   14.680555    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387933   -0.029059   17.017827    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655198    7.359269   17.006296    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.514085    0.016093   16.968285    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801926    7.427550   16.947853    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.396270   -0.012041    9.970408    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789319    2.423986    9.954499    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864216   -0.013033    9.980402    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303717    2.432133    9.959191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.730675    3.285556   12.324439    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.292471    0.802012   12.312228    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.230767    3.289357   12.302412    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802605    0.788588   12.315480    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.235358    1.635572   14.672826    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.661906    4.080542   14.642286    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706425    1.641271   14.646723    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120969    4.095433   14.617850    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.498037    4.921500   16.923551    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114173    2.466178   16.942950    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721148    4.913468   16.947757    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.316893    2.449706   16.963271    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.190187    4.933292    9.846975    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.657300    7.394104    9.970491    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.728851    4.909719    9.879335    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139634    7.385891   10.015163    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525908    8.188099   12.333473    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108138    5.733573   12.322902    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.080869    8.174848   12.322650    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.663244    5.733910   12.292614    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.079943    6.529463   14.636437    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.501444    8.994142   14.642951    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530650    6.554400   14.644285    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958554    8.999436   14.637360    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690802    0.003366   16.939933    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935762    7.379434   16.927838    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.884250   -0.029993   16.957313    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.120837    7.369188   16.947424    ( 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 21:23:23  -180.419334  -3.90
iter:   2 21:26:06  -181.745748  -3.21  -2.82
iter:   3 21:28:51  -180.336768  -3.58  -2.24
iter:   4 21:31:33  -180.334670  -4.85  -3.60
iter:   5 21:34:14  -180.334775c -5.65  -3.83
iter:   6 21:36:55  -180.334513c -6.20  -3.95
iter:   7 21:39:38  -180.334461c -6.19  -3.99
iter:   8 21:42:20  -180.334102c -6.50  -4.15c
iter:   9 21:45:02  -180.334502c -6.80  -4.18c
iter:  10 21:47:45  -180.334269c -7.26  -4.22c
iter:  11 21:50:27  -180.334265c -7.03  -4.38c
iter:  12 21:53:12  -180.334223c -7.42c -4.48c

Converged after 12 iterations.

Dipole moment: (-30.880701, 1.179168, 0.078145) |e|*Ang

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

Kinetic:       -323.395268
Potential:      +54.554912
External:        +0.000000
XC:             +94.818452
Entropy (-ST):   -3.434201
Local:           -4.595218
--------------------------
Free energy:   -182.051323
Extrapolated:  -180.334223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49670    1.40978
  0   470     -0.48303    1.35136
  0   471     -0.47215    1.30280
  0   472     -0.45262    1.21171

  1   469     -0.45022    1.20021
  1   470     -0.43197    1.11124
  1   471     -0.41857    1.04466
  1   472     -0.40922    0.99797


Fermi level: -0.40963

No gap

Forces in eV/Ang:
  0 Pd    0.00321    0.00084   -0.00473
  1 Pd    0.00003   -0.00593   -0.01531
  2 Pd    0.00513   -0.00549    0.00126
  3 Pd    0.01199   -0.00127    0.01185
  4 Au    0.01350    0.00389    0.00587
  5 Au    0.01150   -0.00731    0.00064
  6 Pd    0.00084    0.00294   -0.01191
  7 Pd    0.00034    0.00147   -0.00744
  8 Pd    0.01249   -0.01708    0.00548
  9 Pd    0.00650   -0.01891   -0.00351
 10 Au   -0.00436   -0.00997    0.01479
 11 Au    0.00748    0.00263    0.01194
 12 Pd    0.00646   -0.00409    0.00900
 13 Au    0.00755   -0.00540    0.02112
 14 Pd    0.00783   -0.01057    0.01067
 15 Pd    0.01108   -0.00200   -0.00117
 16 Pd    0.00064   -0.00077   -0.00186
 17 Pd    0.00441   -0.00749    0.01904
 18 Pd    0.00405    0.00011    0.00095
 19 Au    0.00974   -0.00368   -0.00998
 20 Pd    0.00523   -0.01494   -0.00556
 21 Pd    0.01059   -0.00475   -0.01205
 22 Au    0.00154   -0.00957   -0.01539
 23 Pd    0.02000    0.00386   -0.00487
 24 Pd    0.01558    0.00228    0.00266
 25 Au    0.00176   -0.00937   -0.00273
 26 Au   -0.00548    0.00973    0.00188
 27 Pd   -0.00341    0.00505    0.00936
 28 Pd   -0.00188    0.00163    0.00199
 29 Pd    0.01025   -0.00245   -0.00693
 30 Pd    0.00900   -0.00328    0.00126
 31 Pd   -0.00339    0.00376    0.01393
 32 Pd   -0.00769    0.00634    0.02154
 33 Pd   -0.00316    0.00221    0.00933
 34 Pd   -0.00285   -0.00214    0.00214
 35 Pd   -0.00479   -0.00188   -0.01061
 36 Au   -0.00331    0.01034   -0.00558
 37 Au   -0.01331    0.00622    0.00350
 38 Pd   -0.01487    0.00994   -0.00343
 39 Pd   -0.00548    0.00453    0.00918
 40 Pd   -0.01910    0.00343   -0.00253
 41 Pd   -0.00387   -0.00028   -0.00721
 42 Pd   -0.00443   -0.00855   -0.01592
 43 Pd   -0.00316   -0.00397    0.01505
 44 Pd   -0.00087   -0.00523    0.00320
 45 Pd   -0.00786   -0.00280    0.00631
 46 Pd   -0.00429   -0.00085    0.00638
 47 Au   -0.00356   -0.00529    0.00255
 48 Pd   -0.00811    0.01048   -0.00238
 49 Au   -0.00207   -0.00053   -0.01235
 50 Pd    0.00112    0.00730   -0.00214
 51 Pd   -0.00823    0.00979   -0.01200
 52 Pd   -0.00765   -0.00614   -0.01564
 53 Pd   -0.01675    0.01431   -0.01637
 54 Pd   -0.01481    0.00003   -0.00515
 55 Pd   -0.01773    0.00472   -0.01036
 56 Pd   -0.01231    0.01875    0.00144
 57 Pd   -0.00616    0.00718   -0.00104
 58 Pd   -0.00384    0.01067    0.00029
 59 Pd    0.00126    0.00261    0.00315
 60 Pd    0.00261    0.00638    0.01260
 61 Pd   -0.00462    0.00884    0.02047
 62 Pd   -0.00544    0.00664    0.01808

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    86.363    86.362   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    425.394   425.394   1.3% ||
Hamiltonian:                                50.530     0.237   0.0% |
 Atomic:                                     8.256     6.330   0.0% |
  XC Correction:                             1.925     1.925   0.0% |
 Calculate atomic Hamiltonians:             31.818    31.818   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.120     0.120   0.0% |
 XC 3D grid:                                10.095    10.095   0.0% |
LCAO initialization:                       234.813     0.387   0.0% |
 LCAO eigensolver:                          10.255     0.002   0.0% |
  Calculate projections:                     0.150     0.150   0.0% |
  DenseAtomicCorrection:                     0.095     0.095   0.0% |
  Distribute overlap matrix:                 0.566     0.566   0.0% |
  Orbital Layouts:                           1.667     1.667   0.0% |
  Potential matrix:                          7.693     7.693   0.0% |
  Sum over cells:                            0.083     0.083   0.0% |
 LCAO to grid:                             221.976   221.976   0.7% |
 Set positions (LCAO WFS):                   2.195     0.596   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.178     1.178   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                1.004     1.004   0.0% |
Redistribute:                                0.147     0.147   0.0% |
SCF-cycle:                               32819.847   937.603   2.8% ||
 Davidson:                               28512.612  5461.809  16.2% |-----|
  Apply H:                                2412.998  2361.518   7.0% |--|
   HMM T:                                   51.481    51.481   0.2% |
  Subspace diag:                          4646.849     0.078   0.0% |
   calc_h_matrix:                         3317.544   890.925   2.6% ||
    Apply H:                              2426.618  2367.363   7.0% |--|
     HMM T:                                 59.255    59.255   0.2% |
   diagonalize:                             92.830    92.830   0.3% |
   rotate_psi:                            1236.398  1236.398   3.7% ||
  calc. matrices:                        10150.836  5306.659  15.7% |-----|
   Apply H:                               4844.177  4736.937  14.0% |-----|
    HMM T:                                 107.240   107.240   0.3% |
  diagonalize:                            3656.272  3656.272  10.8% |---|
  rotate_psi:                             2183.847  2183.847   6.5% |--|
 Density:                                 2161.650     0.017   0.0% |
  Atomic density matrices:                   7.274     7.274   0.0% |
  Mix:                                     824.381   824.381   2.4% ||
  Multipole moments:                         0.270     0.270   0.0% |
  Pseudo density:                         1329.708  1329.693   3.9% |-|
   Symmetrize density:                       0.016     0.016   0.0% |
 Hamiltonian:                             1100.551     5.140   0.0% |
  Atomic:                                  248.856   206.003   0.6% |
   XC Correction:                           42.853    42.853   0.1% |
  Calculate atomic Hamiltonians:           625.563   625.563   1.9% ||
  Communicate:                               0.479     0.479   0.0% |
  Poisson:                                   2.603     2.603   0.0% |
  XC 3D grid:                              217.910   217.910   0.6% |
 Orthonormalize:                           107.433     0.006   0.0% |
  calc_s_matrix:                            19.758    19.758   0.1% |
  inverse-cholesky:                          1.589     1.589   0.0% |
  projections:                              58.064    58.064   0.2% |
  rotate_psi_s:                             28.016    28.016   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     132.927   132.927   0.4% |
-------------------------------------------------------------------
Total:                                             33751.025 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 21:53:57 2023
