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

User:   lacmarco@node026.cluster
Date:   Wed Mar 29 06:55:45 2023
Arch:   x86_64
Pid:    79444
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.90 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:34  -239.215145
iter:   2 07:06:20  -222.684589  -1.31  -1.20
iter:   3 07:09:12  -234.209297  -1.30  -1.27
iter:   4 07:11:55  -211.009687  -1.08  -1.26
iter:   5 07:14:37  -201.231569  -0.82  -1.41
iter:   6 07:17:17  -192.408240  -1.89  -1.72
iter:   7 07:20:03  -187.673043  -1.98  -1.80
iter:   8 07:22:40  -186.486370  -2.46  -1.84
iter:   9 07:25:18  -185.452907  -2.08  -1.93
iter:  10 07:27:51  -186.091788  -2.59  -2.10
iter:  11 07:30:17  -185.462728  -3.05  -2.11
iter:  12 07:32:44  -184.966091  -3.15  -2.18
iter:  13 07:35:11  -184.782961  -2.95  -2.29
iter:  14 07:37:37  -184.709581c -3.21  -2.47
iter:  15 07:40:07  -184.656262c -3.76  -2.53
iter:  16 07:42:33  -184.710894c -3.97  -2.66
iter:  17 07:44:58  -184.737682c -3.87  -2.64
iter:  18 07:47:22  -184.605743c -3.89  -2.63
iter:  19 07:49:46  -184.597690c -4.02  -2.97
iter:  20 07:52:10  -184.594208c -4.89  -3.13
iter:  21 07:54:20  -184.592067c -5.08  -3.19
iter:  22 07:56:42  -184.591360c -4.81  -3.27
iter:  23 07:59:08  -184.601415c -4.92  -3.34
iter:  24 08:01:35  -184.589123c -5.42  -3.24
iter:  25 08:03:59  -184.589255c -5.99  -3.53
iter:  26 08:06:25  -184.589203c -5.49  -3.59
iter:  27 08:08:50  -184.589412c -6.26  -3.72
iter:  28 08:11:15  -184.589334c -6.43  -3.74
iter:  29 08:13:40  -184.590399c -6.33  -3.82
iter:  30 08:16:02  -184.589109c -6.23  -3.75
iter:  31 08:18:21  -184.589388c -6.52  -3.88
iter:  32 08:20:42  -184.589241c -6.72  -4.13c
iter:  33 08:23:07  -184.589223c -6.81  -4.27c
iter:  34 08:25:32  -184.589119c -7.13  -4.39c
iter:  35 08:28:03  -184.589203c -7.22  -4.44c
iter:  36 08:30:26  -184.589013c -7.63c -4.47c

Converged after 36 iterations.

Dipole moment: (-33.757872, 0.879548, -0.011810) |e|*Ang

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

Kinetic:       -305.634001
Potential:      +37.713525
External:        +0.000000
XC:             +89.308970
Entropy (-ST):   -3.466925
Local:           -4.244044
--------------------------
Free energy:   -186.322475
Extrapolated:  -184.589013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43803    1.44659
  0   476     -0.41387    1.34492
  0   477     -0.40177    1.29055
  0   478     -0.38539    1.21390

  1   475     -0.36292    1.10454
  1   476     -0.35020    1.04128
  1   477     -0.33292    0.95492
  1   478     -0.32785    0.92968


Fermi level: -0.34194

No gap

Forces in eV/Ang:
  0 Pd    0.21379   -0.14630    0.05171
  1 Pd    0.20972   -0.04282   -0.06617
  2 Pd   -0.11817   -0.01707    0.10287
  3 Pd   -0.06261    0.12459    0.10571
  4 Pd   -0.11200   -0.01650   -0.07973
  5 Pd   -0.08944    0.05912    0.19513
  6 Pd    0.10875   -0.06440   -0.13617
  7 Pd    0.19908   -0.13108   -0.23196
  8 Pd    0.22094    0.00616   -0.06683
  9 Au   -0.04866   -0.29643   -0.22058
 10 Pd   -0.11763   -0.17784   -0.04973
 11 Pd    0.08018    0.16372   -0.08659
 12 Pd   -0.09030    0.14352   -0.02112
 13 Pd   -0.13174   -0.09151    0.07927
 14 Au    0.14280    0.07323    0.60572
 15 Pd   -0.09451   -0.22778    0.04601
 16 Pd    0.02138    0.01464    0.12093
 17 Pd    0.05696   -0.11134    0.09660
 18 Pd   -0.00324   -0.00440    0.11919
 19 Pd    0.01105    0.00943    0.14837
 20 Pd    0.05030   -0.06028   -0.06920
 21 Pd   -0.05023    0.16128    0.05115
 22 Pd   -0.02624   -0.06451   -0.13016
 23 Pd    0.07451    0.04277   -0.25362
 24 Pd    0.18673    0.10226   -0.23995
 25 Au    0.26603   -0.30769   -0.22658
 26 Pd    0.07464   -0.10184   -0.10294
 27 Pd    0.17907    0.00631   -0.08382
 28 Pd   -0.02486   -0.00480   -0.13242
 29 Pd   -0.05351    0.11186   -0.10460
 30 Pd    0.23712    0.04848    0.04075
 31 Pd    0.11812   -0.09936    0.06505
 32 Au   -0.20297   -0.00191   -0.42838
 33 Pd   -0.20650    0.18120   -0.11433
 34 Au    0.09626   -0.18508   -0.47838
 35 Au    0.10412    0.02167   -0.82346
 36 Au    0.42471    0.23400   -0.00486
 37 Pd    0.09854   -0.46458    0.04742
 38 Au   -0.41242    0.26578    0.02283
 39 Pd   -0.20784   -0.07343    0.23958
 40 Au   -0.44205   -0.22061   -0.02398
 41 Pd   -0.10138    0.46282   -0.05729
 42 Au    0.29582    0.12626   -0.25901
 43 Pd    0.05024    0.01102   -0.07367
 44 Pd   -0.07475   -0.04387    0.19706
 45 Pd    0.33542    0.04821    0.15393
 46 Au    0.08408    0.17277    0.46182
 47 Au   -0.19826    0.14700    0.83916
 48 Pd   -0.08498    0.22326   -0.05673
 49 Pd   -0.05437   -0.14124    0.08465
 50 Pd    0.06691    0.22811   -0.06172
 51 Pd   -0.00060   -0.22875    0.06328
 52 Pd    0.02794   -0.06739    0.05311
 53 Pd   -0.00845    0.13023   -0.09450
 54 Pd   -0.05664   -0.13186    0.20757
 55 Pd   -0.01147    0.35043    0.06960
 56 Pd   -0.15788    0.15083   -0.18750
 57 Pd   -0.17368   -0.02868   -0.06884
 58 Au   -0.12014    0.23717   -0.02697
 59 Pd   -0.21009   -0.26095   -0.21804
 60 Au   -0.01423   -0.27358    0.83443
 61 Pd   -0.08135    0.06591    0.10673
 62 Pd   -0.20279   -0.18871    0.10239
 63 Pd   -0.00077    0.15330    0.03655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723651   -0.014630   10.005171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142008    2.453090    9.993383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527983   -0.001707   10.010287    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952304    2.469831   10.010571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366129    3.274846   12.308859    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949621    0.825036   12.336346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550676    3.270056   12.303216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140944    0.806017   12.293637    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561894    1.638864   14.626982    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953699    4.065977   14.611607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365567    1.620464   14.628692    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804112    4.111992   14.625006    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205828    4.929096   16.948386    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782920    2.448221   16.958424    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.391609    4.922067   17.011069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949114    2.434594   16.955099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541938    4.916208   10.012093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964261    7.360982   10.009660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377006    4.914304   10.011919    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797199    7.373059   10.014837    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219889    8.185212   12.309913    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791071    5.749996   12.321947    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374706    8.184789   12.303817    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966016    5.738145   12.291471    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396003    6.563218   14.609670    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822696    8.979595   14.611007    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222323    6.542808   14.623371    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651530    9.010995   14.625284    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374844   -0.000480   16.937256    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628271    7.383302   16.940038    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563513    0.004848   16.954573    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807906    7.362180   16.957002    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.357033   -0.000191    9.957162    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775444    2.475492    9.988567    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874369   -0.018508    9.952162    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.293919    2.459539    9.917654    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.744743    3.299896   12.316347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293361    0.772666   12.321574    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.173616    3.303074   12.319116    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775309    0.811781   12.340791    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.170653    1.616187   14.631267    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623484    4.141902   14.627937    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.731854    1.650874   14.607764    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126060    4.096722   14.626298    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532325    4.910357   16.970204    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.154578    2.462193   16.965890    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710680    4.932021   16.996679    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.263681    2.472072   17.034414    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206361    4.937070    9.994327    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628185    7.357992   10.008465    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708962    4.937556    9.993828    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120976    7.349241   10.006328    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542595    8.184501   12.322143    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120191    5.746891   12.307382    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046723    8.178054   12.337590    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632476    5.768911   12.323792    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036599    6.568075   14.614915    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453784    9.007496   14.626781    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.527787    6.576709   14.630968    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.937556    8.984269   14.611861    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700849   -0.027358   17.033940    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950430    7.378707   16.961171    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844464   -0.018871   16.960736    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120960    7.387446   16.954153    ( 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 08:34:04  -199.272422  -1.34
iter:   2 08:36:30  -223.515429  -1.31  -1.76
iter:   3 08:38:53  -187.451858  -1.84  -1.56
iter:   4 08:41:16  -185.542839  -2.53  -2.15
iter:   5 08:43:31  -185.222801  -3.06  -2.38
iter:   6 08:46:45  -185.171783c -3.04  -2.51
iter:   7 08:50:17  -185.159690c -3.57  -2.54
iter:   8 08:53:21  -185.036079c -3.65  -2.57
iter:   9 08:55:53  -184.984435c -3.91  -2.74
iter:  10 08:58:12  -184.979339c -4.46  -2.95
iter:  11 09:00:35  -184.974243c -4.82  -3.02
iter:  12 09:02:59  -184.968285c -4.68  -3.08
iter:  13 09:05:20  -184.967827c -4.53  -3.21
iter:  14 09:07:32  -184.981825c -4.99  -3.33
iter:  15 09:09:50  -184.968564c -5.01  -3.14
iter:  16 09:12:07  -184.966249c -5.44  -3.34
iter:  17 09:14:24  -184.964927c -5.38  -3.55
iter:  18 09:16:39  -184.964641c -5.64  -3.70
iter:  19 09:18:48  -184.964489c -6.04  -3.74
iter:  20 09:21:05  -184.965368c -5.92  -3.85
iter:  21 09:23:22  -184.964476c -6.29  -3.80
iter:  22 09:25:38  -184.964635c -6.24  -3.85
iter:  23 09:27:45  -184.964562c -6.48  -4.11c
iter:  24 09:30:01  -184.964552c -7.06  -4.19c
iter:  25 09:32:19  -184.964620c -7.15  -4.24c
iter:  26 09:34:35  -184.964703c -7.00  -4.26c
iter:  27 09:36:42  -184.964578c -6.94  -4.28c
iter:  28 09:38:59  -184.964716c -7.05  -4.11c
iter:  29 09:41:17  -184.964688c -7.46c -4.46c

Converged after 29 iterations.

Dipole moment: (-28.565041, 2.890623, -0.020437) |e|*Ang

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

Kinetic:       -323.853340
Potential:      +53.119337
External:        +0.000000
XC:             +91.764716
Entropy (-ST):   -3.473332
Local:           -4.258734
--------------------------
Free energy:   -186.701354
Extrapolated:  -184.964688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44349    1.43822
  0   476     -0.42136    1.34463
  0   477     -0.41158    1.30086
  0   478     -0.39009    1.20027

  1   475     -0.37088    1.10654
  1   476     -0.36053    1.05515
  1   477     -0.34416    0.97338
  1   478     -0.33447    0.92506


Fermi level: -0.34949

No gap

Forces in eV/Ang:
  0 Pd    0.06432   -0.04490   -0.01744
  1 Pd    0.06187    0.00055   -0.08517
  2 Pd    0.01257   -0.03026    0.02080
  3 Pd   -0.02462    0.02503    0.03144
  4 Pd   -0.06852   -0.01527   -0.02754
  5 Pd    0.02283   -0.06114   -0.04584
  6 Pd    0.06511    0.00250   -0.08234
  7 Pd    0.07192   -0.06105   -0.07736
  8 Pd   -0.00307   -0.11474   -0.00882
  9 Au    0.08623    0.15077    0.11726
 10 Pd   -0.07480    0.00056    0.02795
 11 Pd   -0.12892    0.07134    0.12379
 12 Pd    0.00021    0.05380   -0.00343
 13 Pd   -0.10546   -0.02019    0.01864
 14 Au   -0.07735   -0.00648    0.19241
 15 Pd    0.02350   -0.02710    0.03162
 16 Pd    0.00212   -0.00144    0.03004
 17 Pd    0.02494   -0.05188    0.00745
 18 Pd    0.02363    0.01282    0.02994
 19 Pd    0.00967   -0.00934    0.05036
 20 Pd    0.06575    0.00232   -0.07560
 21 Pd   -0.03484    0.11483   -0.01354
 22 Pd    0.01941   -0.03475   -0.06807
 23 Pd   -0.00948   -0.00378    0.00701
 24 Pd   -0.05440   -0.12292    0.02622
 25 Au   -0.01447    0.07235    0.10933
 26 Pd    0.03224    0.01317   -0.02180
 27 Pd    0.01719   -0.01844   -0.04009
 28 Pd   -0.00250   -0.01570   -0.04906
 29 Pd   -0.01494    0.05893   -0.09132
 30 Pd    0.03635   -0.01627   -0.03953
 31 Pd    0.05270   -0.00010    0.00271
 32 Au   -0.04831   -0.02918   -0.12495
 33 Pd   -0.03058    0.00229   -0.03765
 34 Au   -0.03450   -0.01354   -0.18513
 35 Au    0.02675    0.04041   -0.20966
 36 Au   -0.18133    0.02180   -0.24658
 37 Pd   -0.02343    0.06408   -0.14208
 38 Au    0.19208   -0.06524   -0.20236
 39 Pd   -0.09224   -0.10716   -0.21906
 40 Au    0.18354    0.05791    0.15068
 41 Pd    0.03494   -0.02753    0.09123
 42 Au   -0.11672   -0.09641    0.26678
 43 Pd    0.02714    0.14833    0.11298
 44 Pd    0.06601    0.00817    0.00983
 45 Pd    0.02687   -0.04753    0.02367
 46 Au    0.01917    0.06260    0.18963
 47 Au    0.00684   -0.02992    0.21112
 48 Pd   -0.00867    0.07395   -0.00678
 49 Pd   -0.00682   -0.02565    0.02588
 50 Pd   -0.02074    0.04468   -0.03329
 51 Pd   -0.00845   -0.01905    0.05243
 52 Pd   -0.07235    0.00839   -0.13896
 53 Pd    0.06116    0.08972    0.00526
 54 Pd    0.00581    0.08461   -0.10275
 55 Pd   -0.01595    0.02757   -0.05937
 56 Pd   -0.00072   -0.00892    0.06465
 57 Pd   -0.10609   -0.07440   -0.00676
 58 Au    0.00765   -0.16299    0.05701
 59 Pd    0.10986    0.06421    0.10417
 60 Au    0.01397    0.01493    0.20895
 61 Pd   -0.01535   -0.03942    0.01176
 62 Pd   -0.04289   -0.04381    0.02881
 63 Pd   -0.04330    0.05411    0.00932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.734213   -0.021953   10.004220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152239    2.452402    9.983181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527258   -0.005219   10.014291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948596    2.474663   10.015755    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356896    3.272936   12.304543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950486    0.819572   12.334880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559489    3.269197   12.292093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.152057    0.797245   12.281372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565422    1.626782   14.624879    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962011    4.076823   14.620216    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355568    1.617421   14.630793    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791815    4.122426   14.636646    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204275    4.937315   16.947653    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.769418    2.444479   16.961787    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385884    4.922657   17.042076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949962    2.427742   16.959261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542537    4.916311   10.017394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967904    7.353529   10.012137    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379459    4.915589   10.017179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798419    7.372232   10.022774    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227751    8.184407   12.300674    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786494    5.765008   12.321401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376310    8.179972   12.294315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966310    5.738490   12.287791    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393481    6.551944   14.608269    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.825800    8.981912   14.618668    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227050    6.542430   14.619259    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.656480    9.009147   14.619563    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374145   -0.002232   16.929734    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625751    7.391514   16.928512    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.571511    0.003965   16.951084    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815565    7.360436   16.958424    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.348361   -0.003324    9.936416    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768593    2.478896    9.982572    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.872383   -0.023175    9.924150    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.298577    2.464209    9.881017    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.732889    3.306294   12.290067    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292591    0.771370   12.307308    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.186826    3.300779   12.298017    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761885    0.799116   12.321700    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.182439    1.618491   14.646855    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625427    4.147051   14.636628    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.724615    1.642835   14.631586    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129819    4.112671   14.637015    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538034    4.910460   16.974687    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.163283    2.457985   16.971090    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714183    4.941685   17.024881    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.260948    2.471458   17.071480    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203958    4.948821    9.992617    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626513    7.352804   10.012690    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707927    4.946282    9.989215    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120068    7.343227   10.013002    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535397    8.184217   12.308307    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126541    5.758694   12.306292    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046351    8.184742   12.330296    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630582    5.777953   12.318699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033769    6.569758   14.618512    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.439484    8.999092   14.624862    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.526504    6.563532   14.636554    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945561    8.986537   14.619124    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702085   -0.030544   17.070694    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947381    7.375670   16.964282    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836371   -0.026817   16.965583    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116347    7.395868   16.955781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:44:34  -188.013871  -2.07
iter:   2 09:46:44  -194.344809  -1.99  -2.11
iter:   3 09:49:12  -186.263948  -2.37  -1.87
iter:   4 09:52:20  -185.154535  -3.26  -2.32
iter:   5 09:54:49  -185.097790  -3.66  -2.78
iter:   6 09:57:35  -185.062067c -4.13  -2.84
iter:   7 10:00:10  -185.050206c -4.39  -3.01
iter:   8 10:02:36  -185.048711c -4.44  -3.14
iter:   9 10:05:01  -185.044534c -4.78  -3.19
iter:  10 10:07:26  -185.043205c -5.33  -3.32
iter:  11 10:09:50  -185.041090c -5.36  -3.37
iter:  12 10:12:16  -185.040712c -5.43  -3.53
iter:  13 10:14:43  -185.040258c -5.44  -3.62
iter:  14 10:17:06  -185.040606c -5.97  -3.76
iter:  15 10:19:24  -185.040303c -6.17  -3.87
iter:  16 10:21:46  -185.040633c -5.98  -3.76
iter:  17 10:24:13  -185.039987c -6.17  -3.88
iter:  18 10:26:42  -185.039949c -6.51  -4.14c
iter:  19 10:29:12  -185.039893c -6.91  -4.27c
iter:  20 10:31:42  -185.039904c -6.89  -4.33c
iter:  21 10:33:59  -185.039770c -7.20  -4.46c
iter:  22 10:36:27  -185.039878c -7.27  -4.42c
iter:  23 10:38:57  -185.039831c -7.73c -4.51c

Converged after 23 iterations.

Dipole moment: (-28.148256, 4.067366, -0.025411) |e|*Ang

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

Kinetic:       -329.546643
Potential:      +57.791570
External:        +0.000000
XC:             +92.773811
Entropy (-ST):   -3.474998
Local:           -4.321070
--------------------------
Free energy:   -186.777330
Extrapolated:  -185.039831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44582    1.42817
  0   476     -0.42391    1.33471
  0   477     -0.41534    1.29611
  0   478     -0.39471    1.19937

  1   475     -0.37644    1.11031
  1   476     -0.36475    1.05227
  1   477     -0.35007    0.97892
  1   478     -0.33740    0.91575


Fermi level: -0.35429

No gap

Forces in eV/Ang:
  0 Pd   -0.01839    0.00724   -0.05713
  1 Pd   -0.00107    0.00441   -0.07865
  2 Pd    0.04851   -0.02296   -0.05677
  3 Pd    0.01233   -0.02090   -0.03594
  4 Pd    0.07827   -0.00531    0.05037
  5 Pd    0.03312   -0.04216   -0.07202
  6 Pd   -0.07284    0.01581    0.07990
  7 Pd   -0.05966    0.04992    0.07826
  8 Pd   -0.06690    0.03625   -0.02771
  9 Au    0.00218    0.00870    0.08643
 10 Pd    0.06039    0.04239   -0.03181
 11 Pd    0.00407   -0.05134    0.00327
 12 Pd    0.01442   -0.00883    0.01634
 13 Pd   -0.03059    0.00390    0.00922
 14 Au   -0.04357   -0.00167    0.13702
 15 Pd    0.00987    0.02019    0.02453
 16 Pd   -0.00988    0.00311   -0.01908
 17 Pd    0.00082   -0.00898   -0.04122
 18 Pd    0.02581    0.00366   -0.00556
 19 Pd    0.01193   -0.00561   -0.03750
 20 Pd    0.01497    0.02818    0.02801
 21 Pd    0.02365   -0.05080    0.02665
 22 Pd   -0.00807    0.03204    0.06105
 23 Pd   -0.02605   -0.00286    0.06800
 24 Pd   -0.03839    0.00024    0.08233
 25 Au   -0.06552    0.01926    0.05149
 26 Pd   -0.02077    0.03774   -0.03212
 27 Pd   -0.04806   -0.03128   -0.05782
 28 Pd   -0.00179   -0.00877    0.00181
 29 Pd    0.00075    0.02028   -0.03746
 30 Pd   -0.01495   -0.01718   -0.00638
 31 Pd   -0.00754    0.01608   -0.00759
 32 Au   -0.01461   -0.01542   -0.10732
 33 Pd    0.01362   -0.02582   -0.03774
 34 Au   -0.00731    0.02595   -0.12460
 35 Au    0.00285   -0.00798   -0.15315
 36 Au   -0.02738   -0.07157    0.01395
 37 Pd   -0.02620    0.09373   -0.07676
 38 Au    0.02905   -0.06928   -0.00589
 39 Pd    0.04431    0.02144   -0.09182
 40 Au    0.03418    0.06727   -0.01977
 41 Pd    0.05039   -0.11292    0.04994
 42 Au   -0.03339    0.03860    0.06539
 43 Pd   -0.06483   -0.05648   -0.00187
 44 Pd    0.03443   -0.00332    0.04713
 45 Pd   -0.02647   -0.02185    0.00698
 46 Au   -0.00223   -0.00247    0.11026
 47 Au    0.01058   -0.00255    0.12770
 48 Pd   -0.00383    0.00428   -0.02483
 49 Pd    0.01455    0.01888   -0.04558
 50 Pd   -0.01408    0.00549   -0.05511
 51 Pd   -0.00910    0.03036   -0.02576
 52 Pd    0.00637    0.04851   -0.01461
 53 Pd   -0.00483   -0.02232    0.05164
 54 Pd   -0.00474    0.03703   -0.09925
 55 Pd    0.01468   -0.04488   -0.00189
 56 Pd    0.02280   -0.04870    0.04413
 57 Pd    0.06385    0.00110   -0.04897
 58 Au    0.03852    0.03302    0.01213
 59 Pd    0.04257    0.00979    0.05304
 60 Au    0.01045    0.01503    0.12619
 61 Pd    0.01069   -0.02246    0.00033
 62 Pd    0.00642    0.00768    0.01737
 63 Pd   -0.02273   -0.00140    0.02001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.736596   -0.024269    9.997132    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.156603    2.452514    9.969709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532417   -0.009330   10.009203    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948531    2.474344   10.013639    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362740    3.271546   12.308839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954447    0.812764   12.326414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554149    3.270548   12.297368    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.149527    0.799702   12.285630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559444    1.627005   14.620466    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.964977    4.080398   14.632834    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358934    1.620762   14.627426    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788353    4.120520   14.640748    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205101    4.939740   16.949301    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.760378    2.443247   16.964437    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379175    4.922978   17.072314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951055    2.426818   16.963915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541632    4.916791   10.017445    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969528    7.349336   10.008388    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383458    4.916467   10.018860    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800353    7.371297   10.021617    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232553    8.187307   12.300559    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787562    5.764761   12.324689    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375771    8.181920   12.297880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963552    5.738447   12.293709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388718    6.548468   14.616796    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.820037    8.983741   14.626659    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226492    6.546467   14.613445    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653120    9.004705   14.610129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373574   -0.003939   16.926745    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624727    7.397355   16.919442    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573516    0.001768   16.949260    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.817840    7.361358   16.958277    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.342655   -0.006315    9.914173    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766960    2.477721    9.975364    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871212   -0.022443    9.897033    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.301009    2.464964    9.845890    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.727236    3.300807   12.282545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289549    0.780350   12.293137    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.193212    3.292665   12.290005    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761693    0.796981   12.304833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.188824    1.626559   14.649796    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631825    4.137069   14.645526    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.719285    1.645284   14.646797    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123432    4.111406   14.640221    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543916    4.909900   16.982872    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.164556    2.454051   16.974434    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715504    4.945520   17.050241    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.260422    2.471570   17.103717    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202278    4.954431    9.988737    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627469    7.352680   10.008969    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706134    4.951002    9.980597    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118635    7.343836   10.012468    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533775    8.189752   12.301905    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128139    5.760667   12.311810    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045396    8.191037   12.316515    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631662    5.777160   12.316987    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034877    6.565053   14.624350    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.441521    8.996157   14.617906    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.530240    6.563981   14.639876    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952655    8.987394   14.627203    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703733   -0.031013   17.102617    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947266    7.372148   16.965876    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.833439   -0.029483   16.969848    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111950    7.399315   16.958955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:42:35  -185.699833  -2.57
iter:   2 10:44:57  -185.494504  -2.77  -2.39
iter:   3 10:47:12  -185.757488c -3.27  -2.57
iter:   4 10:49:33  -185.100877  -3.77  -2.40
iter:   5 10:51:56  -185.089920  -4.54  -3.05
iter:   6 10:54:21  -185.084236c -4.52  -3.19
iter:   7 10:56:44  -185.082540c -4.98  -3.36
iter:   8 10:58:54  -185.081970c -5.38  -3.46
iter:   9 11:01:05  -185.081654c -5.71  -3.53
iter:  10 11:03:27  -185.082188c -5.42  -3.62
iter:  11 11:05:49  -185.083942c -5.61  -3.64
iter:  12 11:08:12  -185.081218c -5.99  -3.57
iter:  13 11:10:37  -185.081002c -6.54  -3.97
iter:  14 11:13:01  -185.080910c -6.65  -4.01c
iter:  15 11:15:23  -185.080763c -6.61  -4.08c
iter:  16 11:17:43  -185.080544c -6.76  -4.16c
iter:  17 11:20:00  -185.080741c -6.98  -4.22c
iter:  18 11:22:20  -185.080537c -7.14  -4.17c
iter:  19 11:24:45  -185.080504c -7.26  -4.32c
iter:  20 11:27:09  -185.080548c -7.19  -4.42c
iter:  21 11:29:36  -185.080564c -7.34  -4.53c
iter:  22 11:32:00  -185.080538c -7.89c -4.63c

Converged after 22 iterations.

Dipole moment: (-28.912155, 4.979008, -0.027559) |e|*Ang

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

Kinetic:       -336.536953
Potential:      +63.607773
External:        +0.000000
XC:             +93.911070
Entropy (-ST):   -3.468259
Local:           -4.328299
--------------------------
Free energy:   -186.814667
Extrapolated:  -185.080538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44993    1.42709
  0   476     -0.42606    1.32480
  0   477     -0.41882    1.29207
  0   478     -0.39959    1.20183

  1   475     -0.38050    1.10878
  1   476     -0.36855    1.04941
  1   477     -0.35374    0.97538
  1   478     -0.34092    0.91151


Fermi level: -0.35866

No gap

Forces in eV/Ang:
  0 Pd   -0.02036    0.01702   -0.03523
  1 Pd   -0.01724   -0.00362   -0.03002
  2 Pd   -0.00094   -0.00221   -0.04285
  3 Pd    0.01805   -0.00900   -0.00772
  4 Pd    0.03232    0.00095    0.03599
  5 Pd    0.01437    0.02892   -0.05183
  6 Pd   -0.03228    0.00136    0.05835
  7 Pd   -0.06068    0.03922    0.03669
  8 Pd   -0.00965    0.04759   -0.00994
  9 Au   -0.03472   -0.03765    0.04600
 10 Pd    0.03746   -0.00792   -0.04487
 11 Pd    0.04776   -0.01885    0.01628
 12 Pd   -0.00242   -0.02181    0.00373
 13 Pd    0.01826    0.01532    0.01044
 14 Au    0.02565   -0.00158    0.07358
 15 Pd   -0.01079    0.00643    0.00948
 16 Pd   -0.00530   -0.00346   -0.00239
 17 Pd   -0.00484    0.01506   -0.01680
 18 Pd    0.00545   -0.00774    0.01048
 19 Pd    0.00451    0.00930   -0.02047
 20 Pd   -0.04857    0.01668    0.01818
 21 Pd    0.02265   -0.06112    0.03171
 22 Pd   -0.00971    0.03462    0.04732
 23 Pd   -0.00517   -0.00794    0.04891
 24 Pd    0.01075    0.00705    0.07699
 25 Au   -0.06438    0.02302    0.02388
 26 Pd   -0.02546   -0.02846   -0.01389
 27 Pd   -0.01297    0.01973   -0.04526
 28 Pd   -0.00392    0.00320   -0.02144
 29 Pd    0.00010   -0.01486   -0.00845
 30 Pd   -0.02448    0.00569   -0.00305
 31 Pd   -0.02782   -0.00273    0.00909
 32 Au    0.03356    0.00962   -0.09421
 33 Pd    0.02208   -0.02283   -0.04401
 34 Au    0.00463    0.01619   -0.07228
 35 Au   -0.00172    0.00038   -0.08976
 36 Au    0.00843   -0.04664    0.00217
 37 Pd   -0.01518    0.03913   -0.04009
 38 Au   -0.00080   -0.01243    0.00448
 39 Pd    0.06743    0.03521   -0.05052
 40 Au   -0.00805   -0.00763   -0.02505
 41 Pd    0.00694   -0.04519    0.04850
 42 Au   -0.02967    0.00019    0.02083
 43 Pd   -0.03168   -0.04069    0.02863
 44 Pd   -0.02654   -0.00740    0.04111
 45 Pd   -0.02649    0.00443    0.02479
 46 Au    0.00081   -0.02997    0.04601
 47 Au   -0.00691   -0.00202    0.07449
 48 Pd    0.00837   -0.03708   -0.02001
 49 Pd    0.00575    0.01399   -0.06220
 50 Pd   -0.00395   -0.02267   -0.02619
 51 Pd    0.00645    0.03079   -0.04436
 52 Pd    0.04283    0.05352   -0.00391
 53 Pd   -0.03791   -0.03663    0.02813
 54 Pd    0.01548   -0.01666   -0.04423
 55 Pd    0.02601   -0.06171    0.01931
 56 Pd    0.02438   -0.04128    0.00961
 57 Pd    0.06695    0.04686   -0.05189
 58 Au   -0.00493    0.04099    0.01048
 59 Pd   -0.00215    0.04969    0.01929
 60 Au   -0.00610    0.00952    0.06973
 61 Pd    0.01400    0.01009    0.02954
 62 Pd    0.02566    0.03062   -0.00144
 63 Pd    0.00433   -0.02255    0.01112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.746127   -0.033534    9.968776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.174062    2.452961    9.915821    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553056   -0.025771    9.988854    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948273    2.473067   10.005175    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386113    3.265986   12.326023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970292    0.785531   12.292551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532790    3.275952   12.318469    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139403    0.809530   12.302664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535528    1.627899   14.602811    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.976841    4.094698   14.683308    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372395    1.634126   14.613959    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774504    4.112894   14.657153    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208404    4.949437   16.955891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.724217    2.438319   16.975036    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.352339    4.924263   17.193263    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955425    2.423124   16.982534    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538011    4.918712   10.017652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976022    7.332567    9.993392    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399454    4.919978   10.025585    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808086    7.367561   10.016989    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.251761    8.198906   12.300101    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791833    5.763774   12.337841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373617    8.189710   12.312139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952524    5.738274   12.317379    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369668    6.534564   14.650904    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796989    8.991054   14.658622    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224263    6.562613   14.590192    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639678    8.986936   14.572393    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371290   -0.010766   16.914788    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620631    7.420717   16.883161    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.581539   -0.007021   16.941963    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.826941    7.365045   16.957689    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.319834   -0.018277    9.825201    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.760429    2.473022    9.946532    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866527   -0.019516    9.788563    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.310738    2.467984    9.705381    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.704627    3.278857   12.252454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277377    0.816272   12.236453    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218754    3.260210   12.257956    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.760926    0.788438   12.237365    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214363    1.658833   14.661562    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657413    4.097140   14.681118    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.697965    1.655079   14.707640    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.097884    4.106343   14.653044    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.567444    4.907659   17.015614    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.169648    2.438312   16.987807    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.720786    4.960861   17.151681    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258317    2.472017   17.232664    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195559    4.976869    9.973217    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631294    7.352182    9.994086    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698962    4.969880    9.946123    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112903    7.346272   10.010331    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527288    8.211892   12.276296    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134531    5.768559   12.333879    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041572    8.216215   12.261393    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635982    5.773986   12.310137    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039308    6.546232   14.647703    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449669    8.984418   14.590084    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.545183    6.565779   14.653161    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.981031    8.990820   14.659516    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.710325   -0.032889   17.230306    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946803    7.358060   16.972252    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.821713   -0.040146   16.986908    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.094362    7.413100   16.971651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:35:32  -194.194682  -1.36
iter:   2 11:38:01  -193.177159  -1.57  -1.82
iter:   3 11:40:15  -194.495779  -1.88  -1.93
iter:   4 11:42:38  -185.866718  -2.61  -1.87
iter:   5 11:45:01  -185.284557  -3.18  -2.36
iter:   6 11:47:25  -185.085694  -3.35  -2.50
iter:   7 11:49:47  -185.044898c -3.68  -2.57
iter:   8 11:52:09  -184.963906c -3.47  -2.65
iter:   9 11:54:33  -184.967197c -4.15  -2.82
iter:  10 11:56:57  -184.989504c -4.24  -2.84
iter:  11 11:59:11  -184.941348c -4.47  -2.78
iter:  12 12:01:32  -184.935761c -4.79  -2.98
iter:  13 12:03:57  -184.932734c -4.68  -3.08
iter:  14 12:06:24  -184.932419c -4.86  -3.17
iter:  15 12:08:59  -184.930475c -4.94  -3.32
iter:  16 12:11:25  -184.941883c -4.99  -3.36
iter:  17 12:13:50  -184.929583c -5.21  -3.16
iter:  18 12:16:03  -184.928788c -5.58  -3.52
iter:  19 12:18:05  -184.928113c -5.82  -3.62
iter:  20 12:20:06  -184.928239c -5.49  -3.72
iter:  21 12:22:08  -184.927727c -6.06  -3.86
iter:  22 12:24:13  -184.928050c -6.05  -3.94
iter:  23 12:26:20  -184.927986c -6.33  -3.81
iter:  24 12:28:30  -184.927811c -6.63  -3.98
iter:  25 12:30:37  -184.927776c -6.62  -4.14c
iter:  26 12:32:44  -184.927918c -6.83  -4.23c
iter:  27 12:34:54  -184.927868c -7.07  -4.33c
iter:  28 12:36:53  -184.927951c -7.21  -4.40c
iter:  29 12:39:01  -184.928109c -7.35  -4.37c
iter:  30 12:41:10  -184.928038c -7.38  -4.33c
iter:  31 12:43:11  -184.928046c -7.73c -4.60c

Converged after 31 iterations.

Dipole moment: (-32.101685, 8.585992, -0.033563) |e|*Ang

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

Kinetic:       -357.732061
Potential:      +81.042009
External:        +0.000000
XC:             +97.885806
Entropy (-ST):   -3.440535
Local:           -4.403533
--------------------------
Free energy:   -186.648313
Extrapolated:  -184.928046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46520    1.42168
  0   476     -0.43436    1.28720
  0   477     -0.43082    1.27088
  0   478     -0.41732    1.20728

  1   475     -0.39563    1.10153
  1   476     -0.38415    1.04444
  1   477     -0.36808    0.96413
  1   478     -0.35476    0.89786


Fermi level: -0.37525

No gap

Forces in eV/Ang:
  0 Pd   -0.04172    0.05653    0.08327
  1 Pd   -0.10010   -0.02547    0.19197
  2 Pd   -0.21087    0.08666    0.03833
  3 Pd    0.03604    0.03906    0.11977
  4 Pd   -0.15049    0.04431   -0.05633
  5 Pd   -0.07158    0.32082    0.04512
  6 Pd    0.13356   -0.03233   -0.06709
  7 Pd   -0.04490   -0.03869   -0.14068
  8 Pd    0.22356    0.06639    0.08583
  9 Au   -0.18003   -0.22014   -0.11170
 10 Pd   -0.06394   -0.21731   -0.06093
 11 Pd    0.22732    0.11403    0.03581
 12 Pd   -0.04842   -0.07755   -0.06409
 13 Pd    0.23591    0.05736   -0.00994
 14 Au    0.28766   -0.00693   -0.15365
 15 Pd   -0.09158   -0.04729   -0.07562
 16 Pd    0.01211   -0.03014    0.08903
 17 Pd   -0.02687    0.11633    0.10427
 18 Pd   -0.08967   -0.04672    0.09515
 19 Pd   -0.03797    0.06820    0.07533
 20 Pd   -0.30584   -0.05335   -0.05307
 21 Pd    0.00257   -0.08350    0.01805
 22 Pd   -0.00977    0.02743   -0.03120
 23 Pd    0.08794   -0.02800   -0.06621
 24 Pd    0.23504    0.05744    0.00540
 25 Au   -0.00812    0.02628   -0.09384
 26 Pd   -0.04263   -0.26774    0.08463
 27 Pd    0.14083    0.22009    0.04771
 28 Pd   -0.01059    0.05473   -0.13934
 29 Pd    0.01613   -0.17802    0.10192
 30 Pd   -0.06285    0.10876   -0.01434
 31 Pd   -0.11419   -0.07648    0.05326
 32 Au    0.22873    0.09942   -0.02863
 33 Pd    0.06196    0.00014   -0.02774
 34 Au    0.05279   -0.02725    0.12708
 35 Au   -0.00944    0.03131    0.15929
 36 Au    0.18383    0.10032   -0.03671
 37 Pd    0.04299   -0.25215    0.10157
 38 Au   -0.17056    0.25151    0.02995
 39 Pd    0.12186    0.08149    0.11639
 40 Au   -0.20312   -0.30583   -0.02613
 41 Pd   -0.18368    0.29312    0.00628
 42 Au    0.04069   -0.17111   -0.13792
 43 Pd    0.14172    0.03046    0.10651
 44 Pd   -0.29061   -0.01494   -0.01751
 45 Pd   -0.03627    0.10520    0.07311
 46 Au    0.00270   -0.11461   -0.19638
 47 Au   -0.06307   -0.00479   -0.14281
 48 Pd    0.07296   -0.20824    0.04386
 49 Pd   -0.04027   -0.00735   -0.08130
 50 Pd    0.03462   -0.15881    0.12786
 51 Pd    0.08278    0.02695   -0.09320
 52 Pd    0.17869    0.02521    0.03815
 53 Pd   -0.15758   -0.07439   -0.08271
 54 Pd    0.09948   -0.23414    0.19137
 55 Pd    0.06376   -0.10238    0.07862
 56 Pd    0.01354    0.00502   -0.11768
 57 Pd    0.04402    0.19978   -0.02844
 58 Au   -0.19112    0.06764    0.00746
 59 Pd   -0.21782    0.16541   -0.11206
 60 Au   -0.06903   -0.00738   -0.15476
 61 Pd    0.02873    0.14416    0.12648
 62 Pd    0.10836    0.13995   -0.10881
 63 Pd    0.09886   -0.11923   -0.05640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.738284   -0.025910    9.992108    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.159696    2.452593    9.960163    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536074   -0.012243   10.005598    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948486    2.474118   10.012139    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366881    3.270561   12.311883    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957254    0.807940   12.320415    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550365    3.271505   12.301106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147733    0.801443   12.288648    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555207    1.627164   14.617338    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967079    4.082931   14.641776    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361318    1.623129   14.625041    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785899    4.119169   14.643654    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205686    4.941457   16.950468    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.753972    2.442374   16.966315    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374421    4.923205   17.093741    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951829    2.426164   16.967214    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540990    4.917131   10.017482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970678    7.346365   10.005731    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386292    4.917089   10.020052    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801723    7.370635   10.020797    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235956    8.189362   12.300478    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788318    5.764587   12.327019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375390    8.183300   12.300406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961599    5.738416   12.297902    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385343    6.546005   14.622839    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.815954    8.985036   14.632321    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226097    6.549327   14.609326    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650738    9.001557   14.603444    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373170   -0.005149   16.924627    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624001    7.401494   16.913015    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.574938    0.000211   16.947967    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.819452    7.362011   16.958173    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.338612   -0.008434    9.898411    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765803    2.476889    9.970257    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.870382   -0.021925    9.877816    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.302733    2.465499    9.820998    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.723231    3.296919   12.277214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287392    0.786714   12.283095    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.197737    3.286916   12.284327    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761557    0.795467   12.292880    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.193348    1.632277   14.651881    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636358    4.129995   14.651832    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.715508    1.647019   14.657575    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118906    4.110509   14.642493    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548084    4.909503   16.988673    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.165458    2.451263   16.976803    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.716439    4.948238   17.068212    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.260049    2.471649   17.126561    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201088    4.958406    9.985988    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628147    7.352592   10.006333    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704863    4.954346    9.974489    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117619    7.344268   10.012089    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532626    8.193674   12.297369    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129272    5.762065   12.315719    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044718    8.195497   12.306750    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632427    5.776598   12.315773    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035662    6.561719   14.628487    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.442965    8.994077   14.612977    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.532887    6.564300   14.642229    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957682    8.988001   14.632927    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704901   -0.031345   17.125238    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947184    7.369652   16.967005    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.831362   -0.031372   16.972870    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108834    7.401757   16.961204    ( 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 12:46:34  -190.329186  -1.58
iter:   2 12:48:42  -186.528662  -1.84  -1.91
iter:   3 12:50:49  -185.236114  -2.88  -2.31
iter:   4 12:52:58  -185.166595  -3.43  -2.57
iter:   5 12:54:54  -185.305808c -3.58  -2.67
iter:   6 12:57:01  -185.128757c -3.81  -2.54
iter:   7 12:59:05  -185.100453c -4.05  -2.78
iter:   8 13:00:48  -185.096627c -4.14  -2.93
iter:   9 13:02:47  -185.093431c -4.72  -3.05
iter:  10 13:04:42  -185.093977c -4.67  -3.11
iter:  11 13:06:43  -185.115876c -4.62  -3.21
iter:  12 13:09:25  -185.095806c -4.79  -3.07
iter:  13 13:11:54  -185.090922c -5.26  -3.26
iter:  14 13:14:11  -185.090922c -5.52  -3.45
iter:  15 13:16:05  -185.090324c -5.45  -3.54
iter:  16 13:18:08  -185.090549c -5.78  -3.68
iter:  17 13:20:04  -185.091563c -5.73  -3.72
iter:  18 13:22:34  -185.090491c -5.98  -3.71
iter:  19 13:25:05  -185.090294c -6.22  -3.81
iter:  20 13:27:42  -185.090387c -6.41  -3.97
iter:  21 13:29:46  -185.090219c -6.36  -4.05c
iter:  22 13:31:46  -185.090229c -6.83  -4.16c
iter:  23 13:33:45  -185.090299c -6.81  -4.20c
iter:  24 13:35:47  -185.090038c -7.06  -4.19c
iter:  25 13:37:43  -185.089962c -7.04  -4.25c
iter:  26 13:39:48  -185.089999c -7.40  -4.39c
iter:  27 13:42:01  -185.089853c -7.34  -4.45c
iter:  28 13:43:59  -185.089863c -7.47c -4.61c

Converged after 28 iterations.

Dipole moment: (-29.462015, 5.624804, -0.028490) |e|*Ang

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

Kinetic:       -341.356170
Potential:      +67.599961
External:        +0.000000
XC:             +94.732024
Entropy (-ST):   -3.463198
Local:           -4.334078
--------------------------
Free energy:   -186.821462
Extrapolated:  -185.089863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45381    1.42650
  0   476     -0.42848    1.31759
  0   477     -0.42217    1.28895
  0   478     -0.40395    1.20345

  1   475     -0.38424    1.10734
  1   476     -0.37233    1.04820
  1   477     -0.35734    0.97325
  1   478     -0.34429    0.90829


Fermi level: -0.36269

No gap

Forces in eV/Ang:
  0 Pd   -0.02696    0.02582   -0.00256
  1 Pd   -0.03330   -0.00559    0.02101
  2 Pd   -0.04554    0.02201   -0.02535
  3 Pd    0.01784    0.00435    0.01455
  4 Pd   -0.00888    0.01307    0.02195
  5 Pd   -0.00433    0.08687   -0.02358
  6 Pd    0.00262   -0.00493    0.03593
  7 Pd   -0.05749    0.02702    0.00571
  8 Pd    0.03822    0.05202    0.00357
  9 Au   -0.05898   -0.07205    0.00814
 10 Pd    0.01785   -0.04524   -0.04697
 11 Pd    0.08023    0.00543    0.01456
 12 Pd   -0.01146   -0.03433   -0.01475
 13 Pd    0.06623    0.02248   -0.00016
 14 Au    0.07882   -0.00241    0.01999
 15 Pd   -0.02607   -0.00481   -0.00674
 16 Pd   -0.00123   -0.00996    0.01002
 17 Pd   -0.00759    0.03365    0.00717
 18 Pd   -0.01653   -0.01382    0.01887
 19 Pd   -0.00912    0.01790   -0.00745
 20 Pd   -0.10051    0.00154    0.01521
 21 Pd    0.02138   -0.06794    0.02873
 22 Pd   -0.00897    0.03178    0.03035
 23 Pd    0.01113   -0.01291    0.02395
 24 Pd    0.05417    0.01496    0.05544
 25 Au   -0.05792    0.02555   -0.00362
 26 Pd   -0.02600   -0.07767    0.00479
 27 Pd    0.01544    0.05787   -0.02171
 28 Pd   -0.00272    0.01197   -0.03360
 29 Pd    0.00345   -0.04726    0.01988
 30 Pd   -0.03015    0.02502    0.00071
 31 Pd   -0.04239   -0.01924    0.01654
 32 Au    0.06908    0.02989   -0.07006
 33 Pd    0.02964   -0.01480   -0.02950
 34 Au    0.01793    0.00808   -0.01680
 35 Au   -0.00199    0.00693   -0.02751
 36 Au    0.03862   -0.02246   -0.00384
 37 Pd   -0.00314   -0.01420   -0.00199
 38 Au   -0.02588    0.03808    0.01326
 39 Pd    0.08060    0.04214   -0.00003
 40 Au   -0.04308   -0.06478   -0.02443
 41 Pd   -0.02857    0.02044    0.03493
 42 Au   -0.02174   -0.03034   -0.01340
 43 Pd   -0.00217   -0.02405    0.03559
 44 Pd   -0.07930   -0.00917    0.02450
 45 Pd   -0.03016    0.02700    0.02504
 46 Au   -0.00060   -0.04859   -0.01247
 47 Au   -0.01875   -0.00150    0.01910
 48 Pd    0.02022   -0.07134   -0.00454
 49 Pd   -0.00342    0.00428   -0.06457
 50 Pd    0.00729   -0.05102    0.00876
 51 Pd    0.02281    0.02340   -0.04931
 52 Pd    0.07011    0.04640    0.01341
 53 Pd   -0.05844   -0.05140    0.00597
 54 Pd    0.03101   -0.05943    0.01630
 55 Pd    0.02814   -0.07329    0.03649
 56 Pd    0.02354   -0.03207   -0.02048
 57 Pd    0.06445    0.07883   -0.04107
 58 Au   -0.04118    0.04644    0.00366
 59 Pd   -0.04434    0.07553   -0.01399
 60 Au   -0.02008    0.00852    0.01614
 61 Pd    0.01579    0.03876    0.04098
 62 Pd    0.04064    0.05248   -0.02952
 63 Pd    0.02363   -0.03944   -0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.736232   -0.023940    9.990490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157377    2.452164    9.959436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532966   -0.011043   10.002351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950083    2.474426   10.013167    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366784    3.271477   12.314603    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957802    0.814411   12.316201    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549947    3.271392   12.305040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142085    0.804200   12.289782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557390    1.631318   14.616984    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962701    4.078240   14.645736    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363265    1.619766   14.620357    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791855    4.119539   14.646611    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204904    4.938772   16.949383    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.758177    2.444282   16.966733    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379923    4.922877   17.100899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949883    2.425757   16.967490    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540703    4.916252   10.018417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970308    7.348651   10.005662    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385575    4.916036   10.022086    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801240    7.372073   10.019987    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227731    8.190102   12.301513    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790351    5.758678   12.330078    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374628    8.186472   12.303612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961994    5.737114   12.301575    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388949    6.545882   14.629980    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.809077    8.988669   14.634371    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223664    6.543017   14.608827    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651433    9.006076   14.599725    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372844   -0.004410   16.920903    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624143    7.398260   16.912943    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.572312    0.001993   16.947415    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.816026    7.360533   16.959601    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.344114   -0.006331    9.888067    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768431    2.475037    9.966250    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871485   -0.020837    9.871320    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.302955    2.466489    9.812562    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.724063    3.293668   12.274061    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286285    0.788043   12.279571    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.198261    3.288267   12.282916    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768788    0.798481   12.288297    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.192264    1.628313   14.651080    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635151    4.129311   14.657238    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.711385    1.643797   14.660961    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117723    4.108968   14.647169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542218    4.908676   16.992070    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.162492    2.452743   16.979596    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.716590    4.944470   17.071743    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258576    2.471105   17.133712    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202771    4.952807    9.984963    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628033    7.353036    9.999722    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705004    4.950298    9.973753    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119452    7.346798   10.007634    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538386    8.199083   12.296590    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124494    5.757961   12.317384    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047574    8.191759   12.304983    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635147    5.769249   12.318401    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038289    6.557645   14.628265    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448923    9.000507   14.608056    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.529919    6.567299   14.643527    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955766    8.995999   14.633979    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703417   -0.030097   17.132055    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948669    7.372319   16.970991    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.834713   -0.026902   16.970851    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110028    7.398753   16.961514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:47:04  -185.354126  -2.97
iter:   2 13:49:00  -185.223912  -3.22  -2.63
iter:   3 13:51:06  -185.328726c -3.74  -2.86
iter:   4 13:53:02  -185.117737c -4.19  -2.61
iter:   5 13:55:03  -185.109980c -5.01  -3.21
iter:   6 13:56:59  -185.106716c -4.85  -3.39
iter:   7 13:59:02  -185.105551c -5.30  -3.56
iter:   8 14:01:03  -185.105660c -5.74  -3.65
iter:   9 14:02:59  -185.105250c -6.07  -3.73
iter:  10 14:05:02  -185.106178c -5.97  -3.77
iter:  11 14:06:57  -185.105303c -6.03  -3.77
iter:  12 14:08:58  -185.105363c -6.59  -4.03c
iter:  13 14:10:55  -185.105300c -6.89  -4.10c
iter:  14 14:12:57  -185.105307c -6.86  -4.16c
iter:  15 14:14:58  -185.105098c -6.95  -4.25c
iter:  16 14:17:30  -185.105283c -6.98  -4.25c
iter:  17 14:19:44  -185.105082c -7.22  -4.24c
iter:  18 14:21:51  -185.105085c -7.37  -4.52c
iter:  19 14:24:00  -185.105080c -7.69c -4.59c

Converged after 19 iterations.

Dipole moment: (-29.541730, 5.446683, -0.027157) |e|*Ang

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

Kinetic:       -342.943101
Potential:      +68.906961
External:        +0.000000
XC:             +95.003342
Entropy (-ST):   -3.459859
Local:           -4.342352
--------------------------
Free energy:   -186.835009
Extrapolated:  -185.105080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45417    1.42806
  0   476     -0.42848    1.31766
  0   477     -0.42171    1.28692
  0   478     -0.40361    1.20190

  1   475     -0.38410    1.10675
  1   476     -0.37259    1.04955
  1   477     -0.35687    0.97104
  1   478     -0.34415    0.90770


Fermi level: -0.36267

No gap

Forces in eV/Ang:
  0 Pd   -0.01954    0.01667   -0.00942
  1 Pd   -0.01067   -0.00639    0.01095
  2 Pd   -0.01091    0.01282    0.00001
  3 Pd    0.01135    0.00051    0.01392
  4 Pd    0.00517    0.01145    0.01643
  5 Pd    0.00231    0.01782   -0.04682
  6 Pd   -0.00250    0.00406    0.00833
  7 Pd   -0.01878    0.01368   -0.00248
  8 Pd   -0.00059    0.00477    0.00785
  9 Au    0.00277   -0.00019    0.02453
 10 Pd    0.01665   -0.01309   -0.02874
 11 Pd    0.01613   -0.02381    0.00875
 12 Pd    0.00705   -0.01544    0.01351
 13 Pd    0.02913    0.00707   -0.00163
 14 Au    0.01233   -0.01451   -0.00176
 15 Pd   -0.00065    0.00149   -0.00522
 16 Pd    0.00095   -0.00031    0.02461
 17 Pd   -0.00201    0.01627    0.02056
 18 Pd   -0.01014   -0.00256    0.02822
 19 Pd   -0.00272   -0.00309    0.01719
 20 Pd   -0.03261   -0.00677    0.00154
 21 Pd   -0.00292   -0.02080    0.00251
 22 Pd   -0.00699   -0.00841    0.01864
 23 Pd    0.00675    0.00957    0.03456
 24 Pd   -0.00280   -0.00017    0.03532
 25 Au    0.01272   -0.00516    0.00802
 26 Pd    0.00175    0.00726    0.00684
 27 Pd   -0.00501    0.00370   -0.03138
 28 Pd   -0.00015   -0.00006   -0.04751
 29 Pd    0.00110   -0.02753   -0.01359
 30 Pd   -0.02154    0.00444   -0.01740
 31 Pd   -0.01763    0.00346    0.01200
 32 Au    0.02162    0.00841   -0.02815
 33 Pd    0.01965   -0.00116   -0.02920
 34 Au    0.02355    0.00270   -0.02253
 35 Au   -0.00625   -0.00200   -0.02605
 36 Au    0.02212   -0.02465    0.03629
 37 Pd    0.00127    0.00565   -0.01133
 38 Au   -0.01772    0.00937    0.02072
 39 Pd    0.03013    0.02678   -0.03058
 40 Au   -0.03293    0.00494   -0.03201
 41 Pd   -0.00490   -0.01509    0.01414
 42 Au    0.00055    0.02593   -0.01971
 43 Pd   -0.01725   -0.03327    0.01960
 44 Pd   -0.02208    0.00608    0.01954
 45 Pd   -0.02600    0.00502    0.02740
 46 Au   -0.01739   -0.02438   -0.00549
 47 Au   -0.01081   -0.00156    0.01634
 48 Pd    0.01112   -0.03085   -0.00516
 49 Pd   -0.00513    0.00805   -0.01030
 50 Pd    0.01104   -0.01700    0.00287
 51 Pd    0.01474    0.00623   -0.02074
 52 Pd    0.03884   -0.00459   -0.00577
 53 Pd   -0.01409   -0.01176   -0.01258
 54 Pd   -0.00404   -0.02725   -0.00962
 55 Pd    0.01110   -0.00501    0.00326
 56 Pd   -0.00693    0.01757   -0.00887
 57 Pd    0.01109    0.01887   -0.02910
 58 Au    0.01457    0.03336   -0.00266
 59 Pd   -0.03255    0.00097   -0.00515
 60 Au   -0.00488    0.00421    0.01890
 61 Pd    0.00216    0.01475    0.02366
 62 Pd    0.01307    0.02180   -0.00669
 63 Pd    0.01265   -0.00911   -0.01434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.733276   -0.021278    9.987246    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155862    2.451049    9.958164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530777   -0.009427   10.000353    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952267    2.474797   10.015646    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367748    3.273262   12.318621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959127    0.818509   12.305840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549187    3.272149   12.308095    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137005    0.807300   12.289886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557428    1.632977   14.617303    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962261    4.077849   14.653858    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366450    1.616792   14.613776    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795372    4.116514   14.650827    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205710    4.936057   16.951087    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.762256    2.445851   16.967198    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382651    4.920576   17.109600    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949259    2.425453   16.967745    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540606    4.915864   10.022718    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970272    7.351079   10.008203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384504    4.915411   10.027639    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800968    7.372058   10.022406    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220418    8.189859   12.301569    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790697    5.753854   12.332167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373341    8.186645   12.307742    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962706    5.737901   12.309214    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389048    6.544301   14.639812    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.806928    8.990410   14.638494    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223012    6.541913   14.608634    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650679    9.007895   14.591792    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372578   -0.004451   16.911406    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624108    7.394030   16.908905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568518    0.003011   16.944020    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812625    7.360507   16.962014    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.348605   -0.004796    9.875171    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772044    2.473881    9.958836    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875004   -0.019952    9.859819    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.302686    2.467078    9.798376    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725404    3.287980   12.274916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285357    0.791264   12.273179    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.198369    3.288588   12.282559    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775711    0.802613   12.277573    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.189336    1.628856   14.647649    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635060    4.125152   14.663744    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707895    1.645705   14.663894    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113987    4.104416   14.653548    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537677    4.909193   16.997686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.157703    2.453213   16.985547    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.714429    4.940213   17.077571    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.256311    2.470392   17.145501    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204871    4.947108    9.983152    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627303    7.354201    9.994919    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706275    4.946977    9.972383    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122185    7.348793   10.002924    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545888    8.201680   12.293354    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120988    5.755385   12.317087    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048184    8.187628   12.300010    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638028    5.765302   12.319337    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038603    6.557672   14.628203    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452656    9.005171   14.600534    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531313    6.572276   14.644649    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951996    9.000407   14.635679    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702371   -0.028843   17.144010    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949518    7.374882   16.976590    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837401   -0.022393   16.969776    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111468    7.396971   16.960052    ( 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 14:27:07  -185.343792  -2.93
iter:   2 14:29:19  -185.580322  -3.15  -2.64
iter:   3 14:31:27  -185.422919c -3.41  -2.51
iter:   4 14:33:27  -185.122121c -4.11  -2.56
iter:   5 14:35:37  -185.117989c -4.90  -3.25
iter:   6 14:37:31  -185.114201c -4.94  -3.37
iter:   7 14:39:37  -185.113149c -5.18  -3.50
iter:   8 14:41:47  -185.112728c -5.69  -3.63
iter:   9 14:43:42  -185.112648c -5.95  -3.71
iter:  10 14:45:45  -185.113545c -5.92  -3.74
iter:  11 14:47:40  -185.112772c -5.92  -3.75
iter:  12 14:49:33  -185.112488c -6.57  -4.03c
iter:  13 14:51:26  -185.112644c -6.79  -4.11c
iter:  14 14:53:29  -185.112534c -6.95  -4.14c
iter:  15 14:55:30  -185.112381c -6.85  -4.24c
iter:  16 14:57:28  -185.112581c -7.02  -4.27c
iter:  17 14:59:31  -185.112377c -7.15  -4.23c
iter:  18 15:01:39  -185.112280c -7.18  -4.50c
iter:  19 15:03:42  -185.112340c -7.61c -4.64c

Converged after 19 iterations.

Dipole moment: (-29.332589, 5.192275, -0.026910) |e|*Ang

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

Kinetic:       -344.836224
Potential:      +70.460766
External:        +0.000000
XC:             +95.337245
Entropy (-ST):   -3.455812
Local:           -4.346220
--------------------------
Free energy:   -186.840246
Extrapolated:  -185.112340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45580    1.42842
  0   476     -0.42982    1.31676
  0   477     -0.42240    1.28301
  0   478     -0.40473    1.19984

  1   475     -0.38545    1.10581
  1   476     -0.37482    1.05298
  1   477     -0.35805    0.96922
  1   478     -0.34554    0.90691


Fermi level: -0.36421

No gap

Forces in eV/Ang:
  0 Pd    0.00221    0.00035   -0.00166
  1 Pd    0.00258    0.00121    0.01175
  2 Pd    0.00198    0.00351    0.00423
  3 Pd    0.00559    0.00832   -0.00163
  4 Pd    0.00130    0.00501    0.00530
  5 Pd    0.00266   -0.01934   -0.01488
  6 Pd    0.00861    0.01039    0.01308
  7 Pd    0.01388   -0.01808    0.00341
  8 Pd    0.00006   -0.00798   -0.00249
  9 Au    0.00176    0.00547    0.00590
 10 Pd   -0.01731    0.00933   -0.01949
 11 Pd   -0.01330   -0.00033    0.00170
 12 Pd   -0.00214    0.00739    0.02346
 13 Pd    0.00034   -0.00953   -0.00066
 14 Au   -0.01156   -0.00525   -0.00990
 15 Pd    0.00257   -0.00717   -0.00347
 16 Pd    0.00609    0.00317    0.02223
 17 Pd    0.00862   -0.00361    0.01320
 18 Pd   -0.00438    0.00030    0.02066
 19 Pd   -0.00500   -0.01076    0.01609
 20 Pd    0.00816   -0.00637   -0.00741
 21 Pd   -0.00356    0.00801    0.01044
 22 Pd    0.00830   -0.00790    0.01932
 23 Pd   -0.00003    0.00241    0.02247
 24 Pd    0.00494    0.00670    0.01089
 25 Au   -0.00077   -0.00486   -0.00745
 26 Pd    0.00345    0.00920    0.00577
 27 Pd   -0.00343   -0.00652   -0.02751
 28 Pd   -0.00196   -0.00591   -0.03953
 29 Pd   -0.00429   -0.00290   -0.01073
 30 Pd    0.00257   -0.00381   -0.00646
 31 Pd    0.00340   -0.00169    0.01777
 32 Au   -0.00081   -0.00699   -0.00297
 33 Pd    0.00310    0.01476   -0.01500
 34 Au    0.00986   -0.00405   -0.01517
 35 Au    0.00187    0.00559    0.00352
 36 Au   -0.00290    0.01287    0.01998
 37 Pd    0.00765   -0.00335    0.00363
 38 Au    0.00174    0.01636    0.00399
 39 Pd   -0.01454   -0.00964   -0.03228
 40 Au   -0.00016    0.00766   -0.01874
 41 Pd   -0.00602    0.00909   -0.00924
 42 Au    0.00497   -0.01092   -0.00342
 43 Pd    0.01561    0.01591    0.00565
 44 Pd    0.00117    0.01129    0.00604
 45 Pd   -0.00595   -0.00577    0.02280
 46 Au   -0.01021    0.00308   -0.01012
 47 Au   -0.00423   -0.01094   -0.00145
 48 Pd    0.00592    0.00151    0.00038
 49 Pd   -0.00291   -0.00108    0.01311
 50 Pd    0.00821    0.00009    0.01031
 51 Pd    0.00450   -0.00758   -0.00706
 52 Pd   -0.01196   -0.01772   -0.00925
 53 Pd    0.01698    0.00410    0.00386
 54 Pd   -0.00317    0.01408   -0.01847
 55 Pd   -0.01324    0.00800   -0.00653
 56 Pd    0.00082    0.01446   -0.00899
 57 Pd   -0.01720   -0.01670   -0.02591
 58 Au   -0.00895   -0.01245   -0.00337
 59 Pd    0.00685   -0.00451   -0.00434
 60 Au   -0.00194    0.00429   -0.00579
 61 Pd   -0.00675    0.00004    0.01712
 62 Pd   -0.00872   -0.00126   -0.00366
 63 Pd    0.00233    0.00816   -0.01832

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.043    62.043   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    303.554   303.554   1.0% |
Hamiltonian:                                36.252     0.156   0.0% |
 Atomic:                                     8.135     6.381   0.0% |
  XC Correction:                             1.753     1.753   0.0% |
 Calculate atomic Hamiltonians:             20.414    20.414   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 7.443     7.443   0.0% |
LCAO initialization:                       282.134     0.350   0.0% |
 LCAO eigensolver:                          23.269     0.006   0.0% |
  Calculate projections:                     0.195     0.195   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           3.002     3.002   0.0% |
  Potential matrix:                         19.720    19.720   0.1% |
  Sum over cells:                            0.155     0.155   0.0% |
 LCAO to grid:                             256.311   256.311   0.9% |
 Set positions (LCAO WFS):                   2.205     0.503   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.287     1.287   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.712     0.712   0.0% |
Redistribute:                                0.087     0.087   0.0% |
SCF-cycle:                               28507.927  1544.703   5.3% |-|
 Davidson:                               24065.957  5018.315  17.1% |------|
  Apply H:                                2020.515  1986.204   6.8% |--|
   HMM T:                                   34.312    34.312   0.1% |
  Subspace diag:                          3933.308     0.057   0.0% |
   calc_h_matrix:                         2714.054   747.578   2.5% ||
    Apply H:                              1966.476  1928.256   6.6% |--|
     HMM T:                                 38.220    38.220   0.1% |
   diagonalize:                            159.228   159.228   0.5% |
   rotate_psi:                            1059.970  1059.970   3.6% ||
  calc. matrices:                         8707.555  4754.556  16.2% |-----|
   Apply H:                               3952.999  3884.190  13.2% |----|
    HMM T:                                  68.809    68.809   0.2% |
  diagonalize:                            2380.022  2380.022   8.1% |--|
  rotate_psi:                             2006.241  2006.241   6.8% |--|
 Density:                                 1818.251     0.011   0.0% |
  Atomic density matrices:                  10.514    10.514   0.0% |
  Mix:                                     690.394   690.394   2.4% ||
  Multipole moments:                         0.277     0.277   0.0% |
  Pseudo density:                         1117.055  1117.044   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              999.940     3.964   0.0% |
  Atomic:                                  238.562   190.383   0.6% |
   XC Correction:                           48.179    48.179   0.2% |
  Calculate atomic Hamiltonians:           548.758   548.758   1.9% ||
  Communicate:                               0.645     0.645   0.0% |
  Poisson:                                   2.086     2.086   0.0% |
  XC 3D grid:                              205.925   205.925   0.7% |
 Orthonormalize:                            79.075     0.004   0.0% |
  calc_s_matrix:                            13.814    13.814   0.0% |
  inverse-cholesky:                          1.593     1.593   0.0% |
  projections:                              43.922    43.922   0.1% |
  rotate_psi_s:                             19.743    19.743   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     125.460   125.460   0.4% |
-------------------------------------------------------------------
Total:                                             29318.170 100.0%

Memory usage: 2.08 GiB
Date: Wed Mar 29 15:04:23 2023
