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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 12:03:16 2023
Arch:   x86_64
Pid:    1005
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: -13198383.377742

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: 253.46 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:11:24  -236.365583
iter:   2 12:14:31  -219.303147  -1.31  -1.20
iter:   3 12:17:32  -205.563448  -1.37  -1.27
iter:   4 12:20:37  -208.407617  -0.67  -1.35
iter:   5 12:23:41  -191.822494  -1.38  -1.57
iter:   6 12:26:48  -185.426793  -2.05  -1.77
iter:   7 12:29:57  -183.857766  -2.30  -1.85
iter:   8 12:32:59  -182.882892  -2.29  -1.92
iter:   9 12:36:05  -182.665830  -2.56  -2.04
iter:  10 12:39:09  -182.666095c -2.83  -2.11
iter:  11 12:42:13  -182.553105c -3.20  -2.18
iter:  12 12:45:17  -182.113672  -3.03  -2.22
iter:  13 12:48:20  -181.954988  -3.05  -2.39
iter:  14 12:51:26  -181.920836c -3.57  -2.61
iter:  15 12:54:28  -181.870895c -4.00  -2.66
iter:  16 12:57:30  -181.904362c -4.07  -2.78
iter:  17 13:00:34  -181.865284c -3.96  -2.75
iter:  18 13:03:39  -181.838771c -4.37  -2.91
iter:  19 13:06:45  -181.832109c -4.63  -3.07
iter:  20 13:09:50  -181.831529c -5.09  -3.16
iter:  21 13:12:56  -181.830777c -4.95  -3.21
iter:  22 13:16:01  -181.828581c -4.97  -3.26
iter:  23 13:19:10  -181.829045c -5.07  -3.31
iter:  24 13:22:49  -181.826740c -5.70  -3.36
iter:  25 13:25:52  -181.826345c -5.94  -3.44
iter:  26 13:28:58  -181.826707c -5.49  -3.50
iter:  27 13:32:02  -181.826863c -5.93  -3.63
iter:  28 13:35:05  -181.826262c -6.31  -3.64
iter:  29 13:38:08  -181.826579c -6.52  -3.75
iter:  30 13:41:10  -181.826265c -6.10  -3.79
iter:  31 13:44:16  -181.826166c -6.45  -3.85
iter:  32 13:47:23  -181.826060c -6.58  -4.06c
iter:  33 13:50:31  -181.826004c -6.82  -4.18c
iter:  34 13:53:37  -181.825855c -6.89  -4.21c
iter:  35 13:56:46  -181.825898c -7.15  -4.26c
iter:  36 13:59:55  -181.825774c -7.28  -4.36c
iter:  37 14:03:03  -181.825766c -7.56c -4.43c

Converged after 37 iterations.

Dipole moment: (-33.978458, -2.534204, 0.076196) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -316.230933
Potential:      +43.780771
External:        +0.000000
XC:             +97.051173
Entropy (-ST):   -3.610874
Local:           -4.621341
--------------------------
Free energy:   -183.631203
Extrapolated:  -181.825766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50022    1.39691
  0   473     -0.49108    1.35773
  0   474     -0.47445    1.28318
  0   475     -0.45373    1.18536

  1   472     -0.44583    1.14694
  1   473     -0.43639    1.10048
  1   474     -0.42688    1.05320
  1   475     -0.42087    1.02322


Fermi level: -0.41623

No gap

Forces in eV/Ang:
  0 Pd   -0.09365   -0.04261    0.00670
  1 Pd   -0.12699    0.06804   -0.04447
  2 Pd    0.02082   -0.14044   -0.04182
  3 Au   -0.28561   -0.14861   -0.48741
  4 Pd   -0.07585    0.16557    0.56149
  5 Pd   -0.03312   -0.15654    0.23851
  6 Pd    0.09690   -0.02806    0.03159
  7 Au   -0.01683   -0.02930    0.01335
  8 Pd    0.20833   -0.08167    0.08406
  9 Pd    0.31972    0.06562    0.17625
 10 Pd   -0.07374    0.09867    0.14230
 11 Pd   -0.20852   -0.04615    0.17779
 12 Pd   -0.06216   -0.10462   -0.10300
 13 Pd    0.05069   -0.06019   -0.27867
 14 Pd   -0.01684   -0.05230   -0.24582
 15 Pd   -0.05367   -0.04685   -0.10223
 16 Pd    0.09494    0.12709    0.06185
 17 Au   -0.01281    0.34236   -0.45232
 18 Pd    0.06575    0.08526    0.10858
 19 Pd    0.10640   -0.05490   -0.09012
 20 Pd    0.03134    0.03695    0.14167
 21 Pd   -0.11970   -0.09954    0.01405
 22 Pd    0.10981    0.08950    0.26006
 23 Pd   -0.18492   -0.16423    0.11173
 24 Pd    0.01733   -0.03877   -0.06090
 25 Au   -0.08463   -0.02504    0.03350
 26 Pd    0.06543    0.13424   -0.00895
 27 Pd   -0.07312    0.14542   -0.12416
 28 Pd   -0.16444    0.15802    0.05146
 29 Pd    0.12513    0.03359   -0.08445
 30 Pd    0.01781   -0.02992   -0.10844
 31 Pd   -0.14352   -0.16641   -0.11358
 32 Au    0.29986   -0.04006   -0.61918
 33 Pd    0.21666   -0.03841   -0.07230
 34 Pd    0.11873    0.02039    0.06201
 35 Pd   -0.26796   -0.05085   -0.09149
 36 Pd    0.00775   -0.01393    0.09796
 37 Pd    0.24984    0.16903    0.15482
 38 Au    0.03111   -0.16953    0.25061
 39 Pd    0.03189    0.08963    0.07019
 40 Pd   -0.26123   -0.20344   -0.17108
 41 Pd   -0.15249    0.00017   -0.07352
 42 Au    0.18479   -0.22402    0.00085
 43 Pd    0.22148   -0.07281   -0.07874
 44 Pd    0.15628   -0.10481    0.05816
 45 Au   -0.20192   -0.11766    0.63742
 46 Pd   -0.18718    0.01817   -0.03106
 47 Pd    0.22416    0.12559    0.07343
 48 Pd   -0.16884    0.01599    0.09151
 49 Pd   -0.14738   -0.18902   -0.04828
 50 Au    0.01081    0.13323   -0.58845
 51 Pd    0.29913    0.08507    0.20769
 52 Au   -0.00765   -0.05161    0.02834
 53 Pd   -0.27602    0.09088    0.18830
 54 Pd   -0.13851   -0.04786   -0.10870
 55 Pd   -0.13921    0.28098   -0.19149
 56 Pd   -0.00960    0.05834   -0.04012
 57 Pd    0.35267    0.11010   -0.02993
 58 Pd   -0.07748   -0.11521   -0.18292
 59 Au    0.00373   -0.01761    0.41021
 60 Pd    0.06006   -0.05612   -0.20724
 61 Pd   -0.06027    0.11354   -0.06923
 62 Au    0.11455    0.16650    0.42869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692907   -0.004261   10.000670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108338    2.464176    9.995553    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541883   -0.014044    9.995818    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.930004    2.442511    9.951259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369745    3.293053   12.372982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955253    0.803470   12.340684    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549490    3.273690   12.319991    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119353    0.816194   12.318168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560634    1.630081   14.642071    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990537    4.102183   14.651290    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369956    1.648115   14.647895    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775242    4.091005   14.651444    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208642    4.904282   16.940198    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801162    2.451353   16.922631    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956881    2.452142   16.925915    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534433    4.910059    9.989777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.968059    7.384825   10.006185    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376049    4.948980    9.954768    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802669    7.380642   10.010858    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225498    8.185750   12.307821    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799228    5.737563   12.331000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365359    8.181286   12.318238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.969546    5.742818   12.342839    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.358838    6.536570   14.644838    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.797827    9.006487   14.627575    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206395    6.550488   14.637015    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640166    9.023788   14.632770    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370017    0.014542   16.938082    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.617178    7.387918   16.955644    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552313    0.003359   16.942053    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797874    7.369124   16.939653    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.362978   -0.016641    9.988642    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.826080    2.453366    9.938082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.886409   -0.003841    9.992770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295380    2.459411   10.006201    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.675475    3.271411   12.307683    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284283    0.817731   12.326629    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.239842    3.293399   12.332315    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.799205    0.802171   12.341894    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218047    1.647211   14.640684    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.607500    4.075276   14.616557    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.687022    1.638266   14.626313    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.139515    4.073218   14.633750    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.561949    4.907463   16.942623    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136664    2.446891   16.956314    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.682080    4.902978   17.014240    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264790    2.459189   16.947391    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.237274    4.927303   10.007343    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616739    7.373715   10.009151    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687534    4.895842    9.995172    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.122117    7.385439    9.941155    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.569714    8.199747   12.337602    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.120271    5.728707   12.319666    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.024785    8.200328   12.335663    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.619771    5.729082   12.305963    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.038466    6.581090   14.614516    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470191    9.016198   14.629653    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.575067    6.564002   14.630672    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.950817    8.998843   14.615373    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702644   -0.001761   16.991519    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964571    7.366504   16.929773    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858716    0.011354   16.943575    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.132491    7.388766   16.993367    ( 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 14:07:35  -191.158078  -1.55
iter:   2 14:10:40  -214.437585  -1.39  -1.85
iter:   3 14:13:44  -184.424442  -1.92  -1.60
iter:   4 14:16:51  -182.587648  -2.59  -2.19
iter:   5 14:19:56  -182.325873  -3.16  -2.46
iter:   6 14:23:03  -182.251704c -3.29  -2.57
iter:   7 14:26:14  -182.183146c -3.74  -2.64
iter:   8 14:29:20  -182.151087c -3.85  -2.75
iter:   9 14:32:26  -182.148617c -3.97  -2.87
iter:  10 14:35:37  -182.127382c -4.40  -2.93
iter:  11 14:38:46  -182.123946c -4.88  -3.08
iter:  12 14:41:55  -182.120526c -5.05  -3.14
iter:  13 14:45:02  -182.120912c -4.98  -3.20
iter:  14 14:48:09  -182.119248c -4.96  -3.26
iter:  15 14:51:18  -182.117815c -5.34  -3.30
iter:  16 14:54:26  -182.117585c -5.43  -3.40
iter:  17 14:57:31  -182.116533c -5.70  -3.41
iter:  18 15:00:45  -182.116183c -5.67  -3.53
iter:  19 15:03:52  -182.115886c -5.66  -3.58
iter:  20 15:06:59  -182.115727c -6.03  -3.70
iter:  21 15:10:08  -182.115617c -6.10  -3.71
iter:  22 15:13:13  -182.115370c -6.16  -3.80
iter:  23 15:16:21  -182.115806c -6.07  -3.87
iter:  24 15:19:31  -182.115400c -6.27  -3.92
iter:  25 15:22:42  -182.115515c -6.75  -4.07c
iter:  26 15:25:48  -182.115458c -7.00  -4.10c
iter:  27 15:28:56  -182.115612c -7.03  -4.16c
iter:  28 15:32:33  -182.115547c -6.94  -4.18c
iter:  29 15:35:41  -182.115702c -7.13  -4.27c
iter:  30 15:38:52  -182.115631c -7.47c -4.36c

Converged after 30 iterations.

Dipole moment: (-31.816327, -2.491622, 0.083291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -324.897320
Potential:      +50.583013
External:        +0.000000
XC:             +98.637299
Entropy (-ST):   -3.611021
Local:           -4.633112
--------------------------
Free energy:   -183.921142
Extrapolated:  -182.115631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50542    1.39327
  0   473     -0.49570    1.35143
  0   474     -0.48181    1.28913
  0   475     -0.45981    1.18547

  1   472     -0.45231    1.14902
  1   473     -0.44320    1.10418
  1   474     -0.43425    1.05973
  1   475     -0.42680    1.02259


Fermi level: -0.42229

No gap

Forces in eV/Ang:
  0 Pd   -0.00796    0.00217    0.02545
  1 Pd   -0.08331   -0.00438    0.00099
  2 Pd   -0.03817   -0.04923   -0.00715
  3 Au    0.06379   -0.02465   -0.14309
  4 Pd    0.04906    0.00070   -0.08597
  5 Pd    0.01558    0.04536   -0.01232
  6 Pd    0.08480   -0.03505   -0.04263
  7 Au    0.00646   -0.00805   -0.00940
  8 Pd    0.03261   -0.03936   -0.01087
  9 Pd    0.08878    0.05529    0.19291
 10 Pd    0.02269    0.00302    0.02889
 11 Pd   -0.06859    0.03630    0.14852
 12 Pd   -0.05660   -0.04828   -0.07674
 13 Pd   -0.00241   -0.02492   -0.12626
 14 Pd    0.00996    0.00226   -0.08933
 15 Pd   -0.02754    0.02728    0.00447
 16 Pd   -0.00190    0.05615    0.05393
 17 Au    0.01417   -0.02584   -0.12590
 18 Pd    0.02874    0.06256    0.08353
 19 Pd   -0.03456   -0.02785    0.02476
 20 Pd   -0.04070   -0.02145    0.02471
 21 Pd    0.06588   -0.04123    0.03672
 22 Pd    0.05157   -0.03271   -0.00815
 23 Pd    0.04288   -0.06161    0.11472
 24 Pd   -0.05851   -0.01117   -0.00399
 25 Au   -0.03564   -0.01346    0.00299
 26 Pd   -0.02173    0.03049    0.04161
 27 Pd   -0.01714    0.06389   -0.07316
 28 Pd   -0.02676    0.05726   -0.00589
 29 Pd    0.02375   -0.00742   -0.04766
 30 Pd   -0.01330    0.00384   -0.07612
 31 Pd   -0.02842   -0.01302    0.01904
 32 Au   -0.01335    0.02327   -0.12012
 33 Pd    0.07047   -0.00108    0.01836
 34 Pd    0.04558   -0.03590    0.01421
 35 Pd   -0.00928   -0.00679    0.00245
 36 Pd   -0.01865    0.00970    0.03227
 37 Pd   -0.11999   -0.02596   -0.05219
 38 Au   -0.01580    0.12838   -0.13452
 39 Pd   -0.02517   -0.00918   -0.01657
 40 Pd    0.01488    0.03620    0.04319
 41 Pd   -0.02486   -0.07534    0.06781
 42 Au   -0.04473    0.03676    0.11790
 43 Pd    0.06930   -0.01196   -0.09499
 44 Pd    0.03450   -0.05589    0.00903
 45 Au   -0.01701    0.01167    0.17002
 46 Pd   -0.04171   -0.01113   -0.01231
 47 Pd    0.03712    0.04242    0.04121
 48 Pd   -0.01665   -0.01413    0.03103
 49 Pd   -0.01913   -0.01975   -0.02599
 50 Au   -0.00815    0.01959   -0.17287
 51 Pd   -0.03518   -0.05006   -0.06732
 52 Au   -0.01133    0.09488   -0.09199
 53 Pd    0.01662   -0.04847   -0.07162
 54 Pd   -0.00425    0.02274   -0.00592
 55 Pd    0.02734   -0.03464    0.12046
 56 Pd    0.00990   -0.02648    0.10054
 57 Pd   -0.05153   -0.01784    0.06261
 58 Pd    0.07236    0.05107    0.05686
 59 Au   -0.00849   -0.00248    0.15994
 60 Pd    0.05521    0.00539   -0.10972
 61 Pd    0.00079    0.04071   -0.07913
 62 Au   -0.01617   -0.02299    0.15256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690800   -0.004567   10.003619    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097323    2.464563    9.995090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537858   -0.021398    9.994474    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.933489    2.437817    9.928862    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374284    3.295272   12.370567    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956578    0.806550   12.342380    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560283    3.269384   12.315604    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119863    0.814910   12.317283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566995    1.624597   14.641935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.004658    4.109251   14.675271    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371555    1.649731   14.652985    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.764830    4.094492   14.670452    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201471    4.897498   16.930234    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801547    2.447771   16.904824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.957783    2.451721   16.912689    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530641    4.912522    9.988959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969072    7.392785   10.013051    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377478    4.950498    9.934758    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.806752    7.388782   10.021659    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222985    8.181907   12.309441    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795054    5.735627   12.335611    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371224    8.175362   12.322551    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976767    5.740295   12.345284    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361271    6.527516   14.659188    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791468    9.004730   14.626339    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.201292    6.548650   14.637784    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638566    9.028953   14.637335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367143    0.023609   16.928246    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.612042    7.396403   16.955646    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556602    0.002959   16.935600    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796609    7.369169   16.929688    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357926   -0.020256    9.989316    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.828454    2.455467    9.916565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.897137   -0.004459    9.993902    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302043    2.455635   10.008601    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.670968    3.269990   12.306777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282285    0.818642   12.331526    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.229572    3.292664   12.328444    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.797829    0.814423   12.329999    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.215628    1.647336   14.639728    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.605797    4.076719   14.619204    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.682254    1.629792   14.632992    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.136872    4.074458   14.647026    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.572608    4.905177   16.930919    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142565    2.439249   16.958081    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677556    4.902770   17.041607    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257678    2.458172   16.945605    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.244348    4.933698   10.012928    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.612683    7.372332   10.013825    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.683477    4.891178    9.991624    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121339    7.389365    9.914100    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.569622    8.195215   12.332713    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.118897    5.738715   12.309683    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.023088    8.196049   12.330040    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.617503    5.731022   12.303892    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039742    6.580825   14.625593    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471181    9.013972   14.640446    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.573828    6.563418   14.637329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957956    9.003099   14.619406    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701737   -0.002268   17.014814    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971558    7.366385   16.914751    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858025    0.017402   16.933778    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.132153    7.388332   17.016071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:25  -184.371533  -2.35
iter:   2 15:46:29  -197.668565  -1.87  -2.14
iter:   3 15:49:36  -182.833729  -2.41  -1.77
iter:   4 15:52:44  -182.208761  -3.09  -2.49
iter:   5 15:55:51  -182.182859  -3.95  -2.98
iter:   6 15:59:01  -182.182387c -4.26  -3.08
iter:   7 16:02:11  -182.171874c -4.77  -3.06
iter:   8 16:05:20  -182.168810c -4.69  -3.25
iter:   9 16:08:27  -182.165609c -4.95  -3.33
iter:  10 16:11:34  -182.165490c -5.45  -3.53
iter:  11 16:14:39  -182.164614c -5.79  -3.56
iter:  12 16:17:48  -182.164765c -5.96  -3.63
iter:  13 16:20:52  -182.163929c -5.54  -3.68
iter:  14 16:23:58  -182.163780c -6.11  -3.74
iter:  15 16:27:04  -182.163683c -6.32  -3.91
iter:  16 16:30:11  -182.163477c -6.57  -3.88
iter:  17 16:33:19  -182.163474c -6.42  -4.04c
iter:  18 16:36:28  -182.163498c -6.51  -3.96
iter:  19 16:39:35  -182.163356c -6.85  -4.26c
iter:  20 16:42:45  -182.163417c -6.88  -4.29c
iter:  21 16:45:53  -182.163377c -7.35  -4.40c
iter:  22 16:48:43  -182.163408c -7.34  -4.44c
iter:  23 16:51:49  -182.163389c -7.76c -4.55c

Converged after 23 iterations.

Dipole moment: (-32.022362, -2.287767, 0.085853) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.420215
Potential:      +51.712273
External:        +0.000000
XC:             +99.029619
Entropy (-ST):   -3.608201
Local:           -4.680966
--------------------------
Free energy:   -183.967489
Extrapolated:  -182.163389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51085    1.39748
  0   473     -0.50034    1.35235
  0   474     -0.48590    1.28757
  0   475     -0.46527    1.19042

  1   472     -0.45639    1.14728
  1   473     -0.44733    1.10271
  1   474     -0.43895    1.06107
  1   475     -0.43020    1.01743


Fermi level: -0.42672

No gap

Forces in eV/Ang:
  0 Pd    0.01627    0.00622    0.01308
  1 Pd    0.00706   -0.01475   -0.00014
  2 Pd   -0.02265    0.01430   -0.00697
  3 Au    0.02802    0.00315   -0.06922
  4 Pd    0.01830    0.00175   -0.11979
  5 Pd    0.02588    0.03744   -0.06157
  6 Pd    0.03050    0.02926    0.00490
  7 Au    0.00620    0.01544    0.01166
  8 Pd   -0.04928    0.03174   -0.06201
  9 Pd    0.00004    0.01919    0.04480
 10 Pd    0.04015   -0.01587   -0.11303
 11 Pd   -0.00789    0.02312    0.03226
 12 Pd   -0.02851   -0.00180   -0.00260
 13 Pd   -0.01313   -0.00739    0.00625
 14 Pd    0.00704    0.01650    0.02401
 15 Pd    0.00439    0.00849    0.00932
 16 Pd    0.00353   -0.00282    0.02362
 17 Au    0.01112   -0.02342   -0.05437
 18 Pd   -0.01426    0.00446    0.02734
 19 Pd   -0.00769    0.01314    0.07144
 20 Pd   -0.04043   -0.05311   -0.00641
 21 Pd    0.02004   -0.01612    0.06348
 22 Pd    0.00588   -0.05208   -0.01715
 23 Pd    0.02446   -0.01125    0.04642
 24 Pd   -0.04421    0.01080    0.02391
 25 Au    0.04028    0.00959   -0.02710
 26 Pd   -0.00982   -0.04693   -0.03893
 27 Pd    0.01378    0.00380    0.00804
 28 Pd    0.00081   -0.00178    0.00142
 29 Pd   -0.03280   -0.01137    0.00133
 30 Pd   -0.00745    0.01055   -0.00360
 31 Pd    0.00630    0.01614    0.00917
 32 Au   -0.01685    0.02039   -0.08050
 33 Pd   -0.00201    0.01981    0.00466
 34 Pd   -0.01560   -0.02777   -0.01104
 35 Pd    0.04832    0.03033    0.08157
 36 Pd   -0.01594   -0.01381    0.03080
 37 Pd   -0.09919   -0.00146   -0.03176
 38 Au   -0.02272    0.01167   -0.07189
 39 Pd   -0.02177   -0.00221   -0.09040
 40 Pd    0.04802    0.03600    0.02613
 41 Pd    0.03133   -0.02088    0.06752
 42 Au   -0.04452    0.01946   -0.01901
 43 Pd    0.01370    0.01314    0.00244
 44 Pd   -0.00670   -0.01733    0.00952
 45 Au    0.00932    0.01050    0.09239
 46 Pd    0.01598   -0.00106    0.00970
 47 Pd   -0.03078   -0.00223    0.00746
 48 Pd    0.02633   -0.00786   -0.01595
 49 Pd    0.01533    0.02414   -0.03197
 50 Au   -0.01105    0.00191   -0.10722
 51 Pd   -0.06838   -0.00473   -0.02312
 52 Au    0.00679   -0.00119   -0.00775
 53 Pd    0.06459    0.00089   -0.02401
 54 Pd    0.02372   -0.00316    0.06301
 55 Pd    0.03298   -0.05311    0.10964
 56 Pd    0.01295   -0.03474   -0.01924
 57 Pd   -0.09249   -0.00048   -0.00497
 58 Pd    0.03993    0.01340    0.02516
 59 Au    0.01053    0.00285    0.10604
 60 Pd    0.01587    0.01388   -0.02114
 61 Pd    0.00960   -0.01393   -0.01766
 62 Au   -0.01277   -0.02897    0.09904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691653   -0.004099   10.006567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.093368    2.463113    9.994609    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533366   -0.023077    9.992739    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.936802    2.435537    9.907798    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378010    3.297415   12.356778    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960429    0.811850   12.336063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569144    3.271635   12.314850    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120799    0.816372   12.318648    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563917    1.626403   14.633871    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.012002    4.114959   14.691537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377214    1.648783   14.640206    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.758506    4.098684   14.683143    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194459    4.894043   16.925493    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800206    2.445026   16.897240    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958981    2.453502   16.909477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529485    4.914309    9.989277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970553    7.396187   10.019271    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.379462    4.950053    9.916861    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.806732    7.392984   10.030162    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221678    8.181931   12.319321    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788122    5.727815   12.337365    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375399    8.170282   12.333010    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980983    5.732747   12.345515    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364356    6.521523   14.671668    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.783109    9.005314   14.628782    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.204399    6.549125   14.634548    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.637039    9.025273   14.633606    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367500    0.028458   16.924883    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.609174    7.400345   16.956177    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554486    0.001459   16.932830    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795224    7.370448   16.924773    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.355981   -0.020455    9.990096    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.828958    2.458804    9.893419    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.902265   -0.002205    9.994498    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303144    2.450527   10.008374    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.674218    3.273316   12.317103    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279390    0.816986   12.338237    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213675    3.293285   12.323623    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.794382    0.819502   12.317269    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211928    1.647659   14.627351    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.610094    4.080907   14.622687    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.683811    1.623753   14.644322    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.130942    4.076153   14.649356    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.579908    4.905666   16.926382    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144854    2.433329   16.960431    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.675846    4.903379   17.068693    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.256018    2.457764   16.946076    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.244191    4.936589   10.016516    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613710    7.370835   10.013959    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.683124    4.891544    9.985577    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.119594    7.391956    9.885401    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562092    8.193424   12.329046    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119273    5.741946   12.305076    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.029578    8.195166   12.325851    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.619032    5.730998   12.311110    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043866    6.575218   14.643610    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473275    9.008726   14.641554    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.562890    6.563848   14.638930    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965625    9.005788   14.623195    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702877   -0.002177   17.040793    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.976742    7.367892   16.904889    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858702    0.018471   16.927240    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131007    7.385252   17.040983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:56:23  -182.673328  -2.61
iter:   2 16:59:34  -186.221606  -2.55  -2.47
iter:   3 17:02:50  -182.306309  -2.94  -2.04
iter:   4 17:06:05  -182.201151  -3.90  -2.82
iter:   5 17:09:17  -182.198385c -4.49  -3.17
iter:   6 17:12:30  -182.194464c -4.89  -3.20
iter:   7 17:15:44  -182.191562c -5.04  -3.31
iter:   8 17:18:56  -182.190623c -5.02  -3.44
iter:   9 17:22:05  -182.190262c -5.46  -3.59
iter:  10 17:25:15  -182.191079c -5.73  -3.63
iter:  11 17:28:24  -182.189455c -5.78  -3.62
iter:  12 17:31:39  -182.189426c -5.88  -3.79
iter:  13 17:34:53  -182.189107c -6.23  -3.94
iter:  14 17:38:11  -182.189036c -6.60  -4.02c
iter:  15 17:41:21  -182.188953c -6.76  -4.08c
iter:  16 17:44:37  -182.189354c -6.64  -4.12c
iter:  17 17:47:47  -182.188818c -6.73  -4.04c
iter:  18 17:50:55  -182.188851c -6.98  -4.29c
iter:  19 17:54:08  -182.188825c -7.36  -4.43c
iter:  20 17:57:16  -182.188834c -7.49c -4.48c

Converged after 20 iterations.

Dipole moment: (-32.948173, -2.515025, 0.087029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.075238
Potential:      +54.730422
External:        +0.000000
XC:             +99.639227
Entropy (-ST):   -3.600977
Local:           -4.682755
--------------------------
Free energy:   -183.989322
Extrapolated:  -182.188834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51416    1.39666
  0   473     -0.50390    1.35257
  0   474     -0.48818    1.28191
  0   475     -0.46880    1.19050

  1   472     -0.45923    1.14401
  1   473     -0.44944    1.09578
  1   474     -0.44184    1.05797
  1   475     -0.43245    1.01109


Fermi level: -0.43023

No gap

Forces in eV/Ang:
  0 Pd    0.01195    0.00109    0.02721
  1 Pd    0.03731    0.00533    0.02209
  2 Pd    0.00417    0.02409    0.01034
  3 Au   -0.01557    0.02089   -0.01499
  4 Pd   -0.02490   -0.00147   -0.08539
  5 Pd   -0.00855    0.00997   -0.06545
  6 Pd    0.00635    0.02965   -0.00662
  7 Au   -0.00876    0.02261    0.00394
  8 Pd   -0.00336    0.03680   -0.02473
  9 Pd   -0.04413   -0.02107   -0.06245
 10 Pd   -0.01638   -0.02221   -0.09197
 11 Pd    0.03063    0.00034   -0.04981
 12 Pd    0.01382    0.02545    0.02782
 13 Pd   -0.00412   -0.01966    0.03312
 14 Pd    0.00322   -0.01848    0.01892
 15 Pd    0.02186   -0.00525    0.00175
 16 Pd   -0.00254   -0.02497    0.02264
 17 Au   -0.00952    0.00240   -0.01443
 18 Pd   -0.01553   -0.02196    0.01745
 19 Pd    0.02560    0.02007    0.01337
 20 Pd   -0.00567   -0.01176   -0.00894
 21 Pd   -0.03614   -0.00936    0.04108
 22 Pd   -0.02442   -0.00203    0.00157
 23 Pd   -0.01284    0.00944   -0.02657
 24 Pd   -0.00160    0.01719    0.05290
 25 Au    0.02571    0.00273   -0.00468
 26 Pd    0.01285   -0.01140   -0.03877
 27 Pd    0.00886   -0.02802   -0.00569
 28 Pd    0.00772   -0.02143    0.00943
 29 Pd   -0.02103    0.00399   -0.00621
 30 Pd    0.01615    0.01025    0.03357
 31 Pd    0.01244    0.01557   -0.02448
 32 Au   -0.00390   -0.00023   -0.05215
 33 Pd   -0.02997    0.00723   -0.00941
 34 Pd   -0.01789    0.01086    0.02541
 35 Pd    0.00049    0.00281    0.02276
 36 Pd    0.01309    0.00031    0.01011
 37 Pd    0.01122    0.01042   -0.01705
 38 Au    0.00637   -0.03481   -0.04647
 39 Pd    0.00789    0.01453   -0.05203
 40 Pd    0.00979   -0.00748    0.02832
 41 Pd    0.01385    0.00990    0.04759
 42 Au    0.00203    0.00211    0.00676
 43 Pd   -0.03398    0.01684    0.04087
 44 Pd   -0.01346    0.02520    0.00463
 45 Au    0.01354   -0.01447    0.03247
 46 Pd    0.02020    0.00175    0.00009
 47 Pd   -0.02373   -0.01370    0.00526
 48 Pd    0.01520    0.00323    0.00795
 49 Pd    0.01034    0.01231    0.00724
 50 Au    0.00900   -0.00750   -0.03013
 51 Pd   -0.02208   -0.00378   -0.01101
 52 Au    0.00102   -0.00540   -0.01065
 53 Pd    0.03482   -0.01449   -0.00068
 54 Pd    0.02525   -0.00979    0.02929
 55 Pd    0.02776   -0.01961    0.06414
 56 Pd    0.00334   -0.02363   -0.03073
 57 Pd   -0.03373    0.01716   -0.02147
 58 Pd   -0.01660   -0.01787    0.01040
 59 Au   -0.00201    0.00299    0.05605
 60 Pd   -0.03189    0.02258    0.03005
 61 Pd    0.01219   -0.02995   -0.00694
 62 Au    0.00637    0.00227    0.03810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693013   -0.003906   10.011158    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095428    2.463540    9.997255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532261   -0.021592    9.993472    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.936172    2.436948    9.897732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376413    3.298021   12.342469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960379    0.814793   12.326637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573643    3.275150   12.313086    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119970    0.819347   12.319281    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563895    1.630546   14.628990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.010274    4.114670   14.691067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376601    1.646010   14.626653    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759342    4.100214   14.682681    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193534    4.895419   16.926356    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799455    2.441343   16.896872    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959801    2.451458   16.908995    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531389    4.914447    9.989448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970692    7.395058   10.024626    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378912    4.950452    9.907933    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805436    7.392446   10.036000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224212    8.183846   12.323391    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785223    5.724340   12.337356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372702    8.167028   12.341175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.979971    5.730455   12.346127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363823    6.519950   14.673337    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780058    9.007333   14.635838    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.207467    6.549262   14.633399    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638068    9.023910   14.628671    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368226    0.027429   16.921789    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.608710    7.399863   16.957480    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552073    0.001578   16.930367    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796772    7.372037   16.926333    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356322   -0.019099    9.987279    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.828909    2.459843    9.878361    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.901316   -0.000909    9.993634    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302214    2.450188   10.011966    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.674243    3.274137   12.322028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280107    0.816839   12.341752    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209957    3.294579   12.319742    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.794230    0.818272   12.306581    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211737    1.649581   14.617948    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.612006    4.081122   14.627519    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.685116    1.622292   14.653925    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.129464    4.077039   14.652989    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.578890    4.907538   16.928645    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144598    2.434011   16.961804    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.676480    4.901652   17.083070    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257063    2.457723   16.945885    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.242302    4.936521   10.018883    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.615201    7.370692   10.015785    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.683703    4.892429    9.984635    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120240    7.392188    9.871029    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557620    8.191768   12.325989    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119247    5.743668   12.301031    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035143    8.192378   12.323879    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622211    5.730089   12.316022    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048518    6.571438   14.657505    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474312    9.004221   14.639734    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556011    6.566000   14.637680    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966359    9.004830   14.626047    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702702   -0.001861   17.057293    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.974951    7.371078   16.904118    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860293    0.015893   16.923316    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131496    7.384786   17.054865    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:02:29  -182.292692  -3.01
iter:   2 18:05:36  -182.291853  -3.58  -2.81
iter:   3 18:08:47  -182.357958c -3.83  -2.86
iter:   4 18:11:55  -182.204961c -4.37  -2.68
iter:   5 18:15:07  -182.202280c -5.09  -3.36
iter:   6 18:18:17  -182.200749c -5.17  -3.47
iter:   7 18:21:25  -182.199983c -5.33  -3.59
iter:   8 18:24:33  -182.199902c -5.85  -3.72
iter:   9 18:27:39  -182.200384c -5.97  -3.79
iter:  10 18:30:46  -182.200874c -5.88  -3.68
iter:  11 18:33:55  -182.199595c -6.07  -3.74
iter:  12 18:37:01  -182.199529c -6.49  -4.04c
iter:  13 18:40:07  -182.199509c -6.89  -4.12c
iter:  14 18:43:14  -182.199484c -7.04  -4.17c
iter:  15 18:46:21  -182.199420c -6.79  -4.24c
iter:  16 18:49:21  -182.199554c -6.93  -4.17c
iter:  17 18:52:31  -182.199398c -7.28  -4.30c
iter:  18 18:55:46  -182.199389c -7.51c -4.50c

Converged after 18 iterations.

Dipole moment: (-33.378526, -2.584116, 0.086342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.918146
Potential:      +56.264687
External:        +0.000000
XC:             +99.937958
Entropy (-ST):   -3.597137
Local:           -4.685320
--------------------------
Free energy:   -183.997958
Extrapolated:  -182.199389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51486    1.39293
  0   473     -0.50537    1.35207
  0   474     -0.48937    1.28011
  0   475     -0.47078    1.19242

  1   472     -0.46063    1.14311
  1   473     -0.45008    1.09109
  1   474     -0.44286    1.05521
  1   475     -0.43326    1.00729


Fermi level: -0.43181

No gap

Forces in eV/Ang:
  0 Pd    0.00042   -0.00593    0.02911
  1 Pd    0.02298    0.01415    0.01588
  2 Pd    0.00756    0.01184    0.00973
  3 Au   -0.01359    0.01527   -0.00683
  4 Pd   -0.00681   -0.01208   -0.04731
  5 Pd   -0.01185   -0.01367   -0.04643
  6 Pd   -0.02888    0.02016   -0.00405
  7 Au   -0.00830   -0.00571    0.03321
  8 Pd    0.01200    0.01153   -0.00231
  9 Pd   -0.02647   -0.02485   -0.06615
 10 Pd   -0.00546   -0.00133   -0.04159
 11 Pd    0.00988   -0.02702   -0.05979
 12 Pd    0.01967    0.01633    0.02621
 13 Pd   -0.00373   -0.02032   -0.00814
 14 Pd    0.01105   -0.02375   -0.01019
 15 Pd    0.01272   -0.00149   -0.01243
 16 Pd   -0.00064   -0.01468    0.01109
 17 Au   -0.00389    0.00754    0.00263
 18 Pd   -0.00705   -0.01552    0.02156
 19 Pd    0.00812    0.01594   -0.00529
 20 Pd    0.01407    0.01762   -0.00439
 21 Pd   -0.01538    0.01477    0.02085
 22 Pd   -0.02151    0.01358    0.00345
 23 Pd   -0.01371    0.00589   -0.02036
 24 Pd    0.01576    0.01328    0.03181
 25 Au   -0.00106    0.00997    0.00646
 26 Pd    0.01108    0.00601   -0.02142
 27 Pd    0.00177   -0.02783   -0.02344
 28 Pd    0.01901   -0.01573    0.01149
 29 Pd   -0.00049    0.01346   -0.01323
 30 Pd    0.00940    0.00547    0.02366
 31 Pd    0.00296    0.00443   -0.04235
 32 Au   -0.00443    0.00208   -0.02718
 33 Pd   -0.01117   -0.00344   -0.02066
 34 Pd   -0.00512    0.01649    0.02534
 35 Pd    0.00074    0.00284    0.01397
 36 Pd    0.01572   -0.00720    0.00229
 37 Pd    0.02767    0.00230   -0.00658
 38 Au    0.01010   -0.01599   -0.00839
 39 Pd   -0.01127    0.00485   -0.00554
 40 Pd   -0.00055   -0.01197    0.02248
 41 Pd    0.01041    0.00525    0.01809
 42 Au    0.00989    0.00565   -0.00882
 43 Pd   -0.02963    0.01116    0.03300
 44 Pd   -0.00157    0.02208    0.01355
 45 Au    0.00615   -0.00800    0.00887
 46 Pd   -0.00166   -0.00272    0.00137
 47 Pd   -0.01237   -0.00566    0.00322
 48 Pd    0.00623    0.00355    0.01933
 49 Pd    0.00394    0.00561    0.01743
 50 Au    0.00658   -0.01052    0.00276
 51 Pd    0.00461    0.00879   -0.00907
 52 Au   -0.01143   -0.02361    0.01197
 53 Pd    0.00191   -0.01192    0.00613
 54 Pd    0.01466   -0.00064    0.01339
 55 Pd    0.01220   -0.00692    0.01807
 56 Pd   -0.00670    0.01094   -0.02545
 57 Pd    0.00692   -0.00099    0.00307
 58 Pd   -0.02207   -0.00790    0.00875
 59 Au   -0.00241    0.00145    0.01992
 60 Pd   -0.03048    0.00854    0.02910
 61 Pd    0.00019   -0.00585   -0.00871
 62 Au   -0.00158    0.00991    0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693688   -0.004669   10.017852    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098961    2.465685   10.000709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532334   -0.019556    9.995087    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934823    2.439607    9.890434    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375530    3.296404   12.327398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959013    0.814679   12.314998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572079    3.279607   12.311423    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118515    0.819643   12.324793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565495    1.633851   14.625915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.006506    4.111528   14.683221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376298    1.644632   14.614007    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760309    4.097217   14.675187    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195280    4.897920   16.929907    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798401    2.436433   16.894127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962037    2.447221   16.906533    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533830    4.914665    9.987711    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970688    7.392933   10.029224    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378403    4.951250    9.902930    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803986    7.390563   10.042800    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225948    8.186914   12.325255    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785402    5.724905   12.336868    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370269    8.167490   12.348673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976880    5.730716   12.346620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362236    6.519458   14.672631    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780201    9.010171   14.643664    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.208558    6.550860   14.633669    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639827    9.024076   14.623434    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368755    0.023450   16.916279    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611222    7.397839   16.959724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550956    0.003510   16.926883    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798568    7.373652   16.929726    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356662   -0.017864    9.979908    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.827878    2.461068    9.866125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.899990   -0.000731    9.990320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301375    2.451897   10.017266    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.674875    3.275211   12.327129    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282422    0.815567   12.344170    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210363    3.295141   12.316335    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.795289    0.816827   12.299009    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209333    1.650927   14.612278    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.613376    4.080160   14.633593    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.687354    1.621491   14.661883    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.129429    4.078868   14.653932    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.574839    4.910007   16.933647    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144569    2.436871   16.964670    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677581    4.900016   17.092884    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.256912    2.457148   16.946025    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.239696    4.936058   10.020807    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616868    7.370942   10.019621    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.684506    4.893712    9.986310    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121273    7.390880    9.862822    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.555473    8.191963   12.322454    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.117409    5.741575   12.300356    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.038463    8.189000   12.323065    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625919    5.729853   12.320680    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052839    6.567937   14.668132    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473915    9.003564   14.635889    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552860    6.566445   14.638313    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964464    9.003953   14.629377    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702312   -0.001509   17.069647    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.970333    7.373811   16.906902    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861026    0.014312   16.919417    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131098    7.385565   17.064312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:00:20  -182.312820  -3.02
iter:   2 19:03:29  -182.770182  -3.33  -2.80
iter:   3 19:06:41  -182.268465  -3.62  -2.44
iter:   4 19:09:49  -182.210268  -4.56  -2.89
iter:   5 19:12:55  -182.208417c -5.01  -3.36
iter:   6 19:16:01  -182.206899c -5.16  -3.47
iter:   7 19:19:04  -182.206221c -5.24  -3.58
iter:   8 19:22:10  -182.206205c -5.75  -3.72
iter:   9 19:25:16  -182.206461c -5.88  -3.79
iter:  10 19:28:23  -182.206810c -5.96  -3.74
iter:  11 19:31:31  -182.205939c -6.05  -3.78
iter:  12 19:34:41  -182.205943c -6.54  -4.08c
iter:  13 19:37:56  -182.205892c -6.88  -4.15c
iter:  14 19:41:14  -182.205878c -7.00  -4.21c
iter:  15 19:44:33  -182.205771c -6.93  -4.26c
iter:  16 19:47:53  -182.205886c -7.08  -4.24c
iter:  17 19:51:13  -182.205748c -7.34  -4.31c
iter:  18 19:54:34  -182.205747c -7.45c -4.48c

Converged after 18 iterations.

Dipole moment: (-33.426245, -2.567434, 0.084941) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.549262
Potential:      +56.768081
External:        +0.000000
XC:            +100.062535
Entropy (-ST):   -3.595156
Local:           -4.689523
--------------------------
Free energy:   -184.003326
Extrapolated:  -182.205747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51442    1.38883
  0   473     -0.50540    1.34991
  0   474     -0.48992    1.28023
  0   475     -0.47227    1.19706

  1   472     -0.46120    1.14334
  1   473     -0.44984    1.08728
  1   474     -0.44237    1.05013
  1   475     -0.43344    1.00552


Fermi level: -0.43234

No gap

Forces in eV/Ang:
  0 Pd   -0.00152    0.00056    0.02451
  1 Pd   -0.00420    0.00173    0.01815
  2 Pd   -0.00513    0.00265    0.00336
  3 Au   -0.00619    0.00408   -0.00676
  4 Pd    0.00226   -0.00471   -0.01323
  5 Pd   -0.00152   -0.01062   -0.01709
  6 Pd   -0.02249   -0.01552   -0.01059
  7 Au    0.00194   -0.00056    0.02037
  8 Pd    0.01542   -0.00136    0.00475
  9 Pd   -0.00141   -0.01135   -0.04088
 10 Pd   -0.00919    0.01406   -0.01023
 11 Pd    0.00157   -0.00934   -0.04255
 12 Pd    0.00530    0.00007    0.00169
 13 Pd   -0.00291   -0.00023   -0.03161
 14 Pd    0.01149   -0.00421   -0.03054
 15 Pd   -0.00045    0.00913   -0.01707
 16 Pd    0.00107   -0.00107   -0.00153
 17 Au    0.00113    0.00959    0.00872
 18 Pd    0.00169    0.00081    0.01377
 19 Pd   -0.00596   -0.00111   -0.00482
 20 Pd    0.01186    0.01831    0.01150
 21 Pd   -0.00007    0.01190    0.01164
 22 Pd   -0.00148    0.01697    0.00313
 23 Pd   -0.00657   -0.00443    0.00332
 24 Pd    0.00926   -0.00532    0.01850
 25 Au   -0.01488   -0.00520    0.02075
 26 Pd    0.00535    0.00457   -0.00660
 27 Pd   -0.00330   -0.01742   -0.02341
 28 Pd    0.00733   -0.00258    0.00702
 29 Pd    0.01240    0.00750   -0.00768
 30 Pd   -0.00433   -0.00366    0.00616
 31 Pd    0.00599   -0.00678   -0.03753
 32 Au    0.00463   -0.00606   -0.00714
 33 Pd    0.00150   -0.00055   -0.01952
 34 Pd    0.00475    0.00814    0.01771
 35 Pd   -0.01317   -0.01947    0.00823
 36 Pd   -0.00071    0.00104    0.00417
 37 Pd    0.02863   -0.00201    0.00695
 38 Au    0.00533   -0.00389   -0.01339
 39 Pd    0.00722   -0.00256    0.01439
 40 Pd   -0.01621   -0.00718    0.00812
 41 Pd   -0.00740    0.00586    0.00414
 42 Au    0.00965   -0.00952    0.01957
 43 Pd   -0.00988   -0.00512    0.00374
 44 Pd    0.00795    0.01216    0.00930
 45 Au    0.00077   -0.00824   -0.00360
 46 Pd   -0.01566   -0.00400    0.00590
 47 Pd    0.00568    0.00355   -0.00014
 48 Pd   -0.00032    0.00010    0.01520
 49 Pd   -0.00609   -0.00041    0.01420
 50 Au    0.00082   -0.00558    0.02598
 51 Pd    0.01013    0.00403    0.00714
 52 Au    0.00250    0.00789    0.01372
 53 Pd   -0.00674    0.00378    0.00577
 54 Pd   -0.01473    0.00082    0.01228
 55 Pd   -0.01153    0.01425   -0.02017
 56 Pd   -0.00333    0.00782   -0.02125
 57 Pd    0.03114   -0.00037    0.01414
 58 Pd   -0.01289    0.00093    0.00568
 59 Au   -0.00126   -0.00054   -0.00520
 60 Pd   -0.00782   -0.00456    0.01589
 61 Pd   -0.00596    0.00799   -0.00071
 62 Au   -0.00023    0.01228   -0.00930

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.873    53.873   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    311.735   311.735   1.1% |
Hamiltonian:                                32.651     0.143   0.0% |
 Atomic:                                     4.192     2.643   0.0% |
  XC Correction:                             1.549     1.549   0.0% |
 Calculate atomic Hamiltonians:             21.093    21.093   0.1% |
 Communicate:                                0.051     0.051   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 7.075     7.075   0.0% |
LCAO initialization:                       277.893     0.434   0.0% |
 LCAO eigensolver:                          11.350     0.004   0.0% |
  Calculate projections:                     0.207     0.207   0.0% |
  DenseAtomicCorrection:                     0.172     0.172   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.873     1.873   0.0% |
  Potential matrix:                          9.004     9.004   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             263.079   263.079   0.9% |
 Set positions (LCAO WFS):                   3.030     0.674   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.738     1.738   0.0% |
  ST tci:                                    0.497     0.497   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.672     0.672   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               27541.095   748.899   2.6% ||
 Davidson:                               24390.827  5562.692  19.6% |-------|
  Apply H:                                1611.410  1580.262   5.6% |-|
   HMM T:                                   31.148    31.148   0.1% |
  Subspace diag:                          3801.689     0.045   0.0% |
   calc_h_matrix:                         2411.263   812.016   2.9% ||
    Apply H:                              1599.246  1567.467   5.5% |-|
     HMM T:                                 31.780    31.780   0.1% |
   diagonalize:                             66.754    66.754   0.2% |
   rotate_psi:                            1323.628  1323.628   4.7% |-|
  calc. matrices:                         8394.216  5180.316  18.3% |------|
   Apply H:                               3213.900  3151.761  11.1% |---|
    HMM T:                                  62.139    62.139   0.2% |
  diagonalize:                            2368.349  2368.349   8.4% |--|
  rotate_psi:                             2652.472  2652.472   9.4% |---|
 Density:                                 1426.159     0.009   0.0% |
  Atomic density matrices:                   3.143     3.143   0.0% |
  Mix:                                     556.619   556.619   2.0% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                          866.176   866.168   3.1% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              838.661     3.362   0.0% |
  Atomic:                                  115.218    79.109   0.3% |
   XC Correction:                           36.110    36.110   0.1% |
  Calculate atomic Hamiltonians:           511.637   511.637   1.8% ||
  Communicate:                               1.020     1.020   0.0% |
  Poisson:                                   2.135     2.135   0.0% |
  XC 3D grid:                              205.289   205.289   0.7% |
 Orthonormalize:                           136.549     0.003   0.0% |
  calc_s_matrix:                            16.742    16.742   0.1% |
  inverse-cholesky:                         37.089    37.089   0.1% |
  projections:                              55.648    55.648   0.2% |
  rotate_psi_s:                             27.067    27.067   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     115.952   115.952   0.4% |
-------------------------------------------------------------------
Total:                                             28333.942 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:55:30 2023
