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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 12:18:17 2023
Arch:   x86_64
Pid:    5921
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.60 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd    Pd     PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    AAu    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    PAu    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:26:43  -235.480889
iter:   2 12:29:48  -219.656140  -1.32  -1.20
iter:   3 12:32:52  -235.473958  -1.30  -1.26
iter:   4 12:35:58  -205.983809  -1.14  -1.24
iter:   5 12:39:03  -196.500223  -0.79  -1.40
iter:   6 12:42:05  -188.789367  -1.85  -1.71
iter:   7 12:45:07  -184.551207  -2.15  -1.78
iter:   8 12:48:12  -182.872156  -2.25  -1.84
iter:   9 12:51:14  -184.145474  -2.03  -1.94
iter:  10 12:54:20  -182.057014  -2.72  -1.99
iter:  11 12:57:22  -181.741584  -3.10  -2.06
iter:  12 13:00:25  -181.643888c -3.17  -2.14
iter:  13 13:03:25  -181.407669c -3.02  -2.24
iter:  14 13:06:26  -181.360623c -3.45  -2.48
iter:  15 13:09:28  -181.457621c -3.40  -2.61
iter:  16 13:12:30  -181.420214c -3.67  -2.57
iter:  17 13:15:36  -181.267233c -3.97  -2.60
iter:  18 13:18:32  -181.251894c -4.21  -2.87
iter:  19 13:21:38  -181.244624c -4.54  -3.01
iter:  20 13:24:34  -181.241254c -4.66  -3.09
iter:  21 13:27:37  -181.240175c -4.58  -3.17
iter:  22 13:30:28  -181.264211c -4.65  -3.23
iter:  23 13:33:35  -181.238521c -4.90  -3.05
iter:  24 13:36:39  -181.237226c -5.56  -3.40
iter:  25 13:39:31  -181.237111c -5.83  -3.49
iter:  26 13:42:00  -181.237218c -6.06  -3.59
iter:  27 13:44:30  -181.237053c -6.12  -3.66
iter:  28 13:47:00  -181.237885c -5.71  -3.75
iter:  29 13:49:34  -181.237107c -5.98  -3.75
iter:  30 13:52:08  -181.236759c -6.26  -3.77
iter:  31 13:54:41  -181.236713c -6.41  -4.04c
iter:  32 13:57:18  -181.236678c -6.77  -4.15c
iter:  33 13:59:58  -181.236562c -7.06  -4.19c
iter:  34 14:02:38  -181.236532c -7.08  -4.26c
iter:  35 14:05:18  -181.236318c -6.96  -4.33c
iter:  36 14:07:56  -181.236354c -7.12  -4.27c
iter:  37 14:10:35  -181.236336c -7.77c -4.52c

Converged after 37 iterations.

Dipole moment: (-29.282252, 0.013672, 0.033977) |e|*Ang

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

Kinetic:       -306.358296
Potential:      +38.960518
External:        +0.000000
XC:             +92.343205
Entropy (-ST):   -3.506676
Local:           -4.428426
--------------------------
Free energy:   -182.989674
Extrapolated:  -181.236336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50716    1.42091
  0   470     -0.49638    1.37557
  0   471     -0.48980    1.34698
  0   472     -0.47014    1.25773

  1   469     -0.45427    1.18229
  1   470     -0.43338    1.07973
  1   471     -0.41947    1.01031
  1   472     -0.40737    0.94988


Fermi level: -0.41740

No gap

Forces in eV/Ang:
  0 Pd   -0.17025   -0.15587   -0.08329
  1 Pd    0.04661    0.20916   -0.08277
  2 Au    0.12768   -0.06748   -0.58702
  3 Pd    0.11297    0.12066    0.03670
  4 Pd   -0.02228   -0.19623   -0.05296
  5 Pd    0.29452    0.12481    0.04045
  6 Pd   -0.01758   -0.07266   -0.30243
  7 Au   -0.14956    0.06304    0.21310
  8 Pd   -0.00375    0.04455   -0.06038
  9 Au    0.43105   -0.02545    0.53095
 10 Pd    0.06390    0.02327   -0.14987
 11 Pd   -0.02075    0.20779    0.17628
 12 Pd    0.12646   -0.03219   -0.17966
 13 Au   -0.03568    0.06378    0.24654
 14 Pd   -0.05981   -0.02326   -0.05570
 15 Pd   -0.06488   -0.06861   -0.01606
 16 Pd    0.00914    0.11196   -0.00654
 17 Pd    0.06663   -0.04163   -0.04611
 18 Pd   -0.06497   -0.14309    0.06179
 19 Pd    0.00947   -0.31337    0.05535
 20 Pd    0.09988    0.16930    0.07121
 21 Pd   -0.03216    0.01262    0.00277
 22 Au    0.03023    0.13770   -0.18728
 23 Pd    0.17385   -0.06980    0.05589
 24 Pd   -0.28493   -0.02527   -0.27003
 25 Pd   -0.22385   -0.26378   -0.16375
 26 Au    0.07334    0.11594   -0.23287
 27 Pd    0.15261   -0.02387    0.06470
 28 Pd    0.09132   -0.16657    0.18293
 29 Au    0.00417    0.28602    0.62992
 30 Au    0.00111   -0.29342    0.27718
 31 Pd    0.15632    0.02452    0.08895
 32 Pd   -0.23195   -0.06269   -0.05212
 33 Pd   -0.05289   -0.13544    0.06833
 34 Au    0.11239   -0.08430   -0.62658
 35 Pd    0.12279    0.15935    0.07073
 36 Pd   -0.08586   -0.29480    0.22418
 37 Au   -0.13653    0.08577    0.19062
 38 Pd   -0.08650   -0.16359    0.07492
 39 Pd    0.10103   -0.12826   -0.08715
 40 Pd   -0.17889   -0.08629    0.08159
 41 Pd   -0.16342   -0.10924    0.07972
 42 Au   -0.12074   -0.19051    0.04653
 43 Pd   -0.10820   -0.03458    0.04874
 44 Pd   -0.08194    0.01254    0.03692
 45 Pd   -0.08728   -0.03986    0.14438
 46 Pd    0.08818    0.00713   -0.10819
 47 Pd   -0.09079    0.21979   -0.05408
 48 Pd    0.08378   -0.12936    0.10866
 49 Pd    0.09510    0.12967    0.08705
 50 Pd   -0.01812    0.02370    0.10701
 51 Pd   -0.07369    0.18910    0.05035
 52 Pd   -0.12096    0.05235   -0.29047
 53 Pd    0.10112    0.03122   -0.23751
 54 Pd   -0.00938    0.11982   -0.10900
 55 Au   -0.00888   -0.00811   -0.01003
 56 Pd    0.26034    0.14775   -0.12661
 57 Pd    0.06747    0.24615   -0.00016
 58 Pd   -0.02929    0.12759   -0.20626
 59 Pd   -0.12892    0.22497   -0.05592
 60 Au   -0.11594   -0.07981    0.27097
 61 Pd   -0.00957   -0.02195   -0.07006
 62 Pd   -0.02422    0.06056    0.06404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685247   -0.015587    9.991671    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125697    2.478288    9.991723    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552569   -0.006748    9.941298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969862    2.469438   10.003670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375102    3.256873   12.311536    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988017    0.831605   12.320878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538043    3.269230   12.286590    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.106080    0.825428   12.338142    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539426    1.642703   14.627627    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.001670    4.093075   14.686760    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383720    1.640575   14.618678    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794019    4.116399   14.651293    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227504    4.911525   16.932531    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792526    2.463750   16.975151    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952584    2.455046   16.944928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533312    4.907883    9.998394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959479    7.383312    9.999346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383992    4.910581    9.995389    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789597    7.357807   10.006179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215805    8.159903   12.322368    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806082    5.750798   12.323953    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374113    8.192502   12.317109    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.961588    5.747638   12.298105    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394715    6.546012   14.639254    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.767601    9.007838   14.606662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192473    6.526614   14.617290    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.640957    9.021958   14.610378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392590   -0.002387   16.956968    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642754    7.355460   16.968791    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.540218    0.028602   17.013490    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796205    7.342774   16.978216    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392962    0.002452   10.008895    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.772898    2.451104    9.994788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.859454   -0.013544   10.006833    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.294746    2.448942    9.937342    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714551    3.292431   12.323906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274922    0.789644   12.339251    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201205    3.285074   12.335895    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787443    0.802765   12.324325    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224962    1.625423   14.624951    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.615734    4.086991   14.641825    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.685930    1.627324   14.641637    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.108962    4.076569   14.638318    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528981    4.911286   16.955372    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112842    2.458626   16.954190    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693543    4.910758   16.964936    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292325    2.458085   16.939679    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205780    4.936724    9.994592    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642001    7.359180   10.010866    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711781    4.927712   10.008705    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119224    7.374486   10.010701    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532431    8.210150   12.321867    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108940    5.739103   12.287785    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062499    8.194362   12.293081    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632684    5.745850   12.305933    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.051499    6.552181   14.632662    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.497185    9.025139   14.621004    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546547    6.577607   14.633649    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955636    9.023123   14.613039    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689380    0.022497   16.944906    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.946971    7.364135   16.977595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863786   -0.002195   16.943491    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.118614    7.378172   16.956901    ( 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 14:14:25  -185.448886  -1.69
iter:   2 14:17:05  -192.132596  -1.87  -2.03
iter:   3 14:19:51  -183.552312  -2.24  -1.83
iter:   4 14:22:39  -181.937198  -2.93  -2.17
iter:   5 14:25:23  -181.675332  -3.28  -2.46
iter:   6 14:28:10  -181.544477c -3.61  -2.58
iter:   7 14:30:56  -181.504176c -3.63  -2.77
iter:   8 14:33:41  -181.488747c -3.85  -2.90
iter:   9 14:36:27  -181.485831c -4.36  -3.05
iter:  10 14:39:14  -181.485253c -4.89  -3.12
iter:  11 14:42:01  -181.479976c -5.05  -3.16
iter:  12 14:44:48  -181.479286c -4.97  -3.26
iter:  13 14:47:33  -181.480076c -5.04  -3.36
iter:  14 14:50:20  -181.478985c -5.43  -3.43
iter:  15 14:53:09  -181.478427c -5.71  -3.51
iter:  16 14:55:38  -181.480212c -5.77  -3.56
iter:  17 14:58:22  -181.477602c -5.83  -3.52
iter:  18 15:01:11  -181.477350c -5.99  -3.69
iter:  19 15:03:53  -181.477127c -6.15  -3.78
iter:  20 15:06:19  -181.476993c -6.27  -3.84
iter:  21 15:08:44  -181.476851c -6.27  -3.87
iter:  22 15:11:31  -181.477804c -6.17  -3.96
iter:  23 15:14:21  -181.476839c -6.51  -3.84
iter:  24 15:17:10  -181.476915c -6.90  -4.09c
iter:  25 15:19:56  -181.476975c -7.17  -4.15c
iter:  26 15:22:43  -181.477006c -6.97  -4.19c
iter:  27 15:25:36  -181.477056c -7.13  -4.24c
iter:  28 15:28:30  -181.477319c -7.19  -4.32c
iter:  29 15:31:15  -181.477079c -7.35  -4.23c
iter:  30 15:34:13  -181.477150c -7.79c -4.37c

Converged after 30 iterations.

Dipole moment: (-30.826827, -0.526317, 0.029096) |e|*Ang

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

Kinetic:       -319.773579
Potential:      +50.382848
External:        +0.000000
XC:             +94.080493
Entropy (-ST):   -3.511082
Local:           -4.411370
--------------------------
Free energy:   -183.232691
Extrapolated:  -181.477150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51560    1.43489
  0   470     -0.50182    1.37740
  0   471     -0.49465    1.34626
  0   472     -0.47265    1.24603

  1   469     -0.45986    1.18509
  1   470     -0.44515    1.11316
  1   471     -0.42707    1.02327
  1   472     -0.41305    0.95319


Fermi level: -0.42242

No gap

Forces in eV/Ang:
  0 Pd   -0.01369   -0.04140   -0.00021
  1 Pd    0.01073    0.00437   -0.05543
  2 Au    0.01321   -0.00443   -0.15755
  3 Pd    0.03064    0.02294   -0.04540
  4 Pd   -0.02338    0.05679    0.04641
  5 Pd   -0.04651   -0.02226   -0.13734
  6 Pd    0.08377    0.05814    0.00946
  7 Au    0.08047   -0.03196   -0.20132
  8 Pd    0.00874   -0.01189    0.01659
  9 Au    0.05779    0.13817    0.12707
 10 Pd    0.14373    0.02708    0.04320
 11 Pd   -0.00458   -0.01573    0.14155
 12 Pd    0.08501   -0.04117   -0.05013
 13 Au    0.00152    0.02253    0.08141
 14 Pd   -0.01946   -0.06008    0.02999
 15 Pd    0.01292    0.00960   -0.07758
 16 Pd   -0.02633    0.04163   -0.02699
 17 Pd    0.03655   -0.01917   -0.00890
 18 Pd   -0.03551   -0.02243    0.02894
 19 Pd    0.01282    0.05438   -0.08630
 20 Pd   -0.05745   -0.01556   -0.00830
 21 Pd   -0.02264   -0.02298   -0.05085
 22 Au   -0.01388   -0.05865    0.06464
 23 Pd   -0.02385    0.04267    0.09556
 24 Pd   -0.00366   -0.07341    0.12590
 25 Pd   -0.00335    0.01300    0.03104
 26 Au   -0.08205   -0.01852    0.10696
 27 Pd    0.04572   -0.03275   -0.03428
 28 Pd   -0.00619    0.00941    0.01214
 29 Au   -0.01240   -0.04426    0.22360
 30 Au    0.02491   -0.00629    0.09739
 31 Pd    0.06042    0.01782    0.00492
 32 Pd   -0.00192   -0.02991    0.00712
 33 Pd   -0.02815   -0.01635    0.04474
 34 Au   -0.03202   -0.00452   -0.17391
 35 Pd   -0.12205    0.01493   -0.05571
 36 Pd   -0.06135    0.06081   -0.09938
 37 Au    0.04094   -0.05348   -0.14498
 38 Pd    0.03829    0.00040   -0.00404
 39 Pd   -0.05307    0.02398    0.04593
 40 Pd   -0.04038   -0.03198    0.00079
 41 Pd   -0.08087   -0.00705    0.04037
 42 Au    0.09264    0.02392   -0.02839
 43 Pd   -0.13135   -0.00408    0.01713
 44 Pd   -0.05310    0.02362    0.04993
 45 Pd   -0.02863   -0.01557    0.08264
 46 Pd   -0.00666    0.00207   -0.03145
 47 Pd   -0.02392    0.00690   -0.00132
 48 Pd    0.03256   -0.02428    0.01455
 49 Pd   -0.00911    0.02319   -0.00845
 50 Pd    0.04364    0.02326   -0.00216
 51 Pd   -0.03505   -0.00466   -0.00981
 52 Pd    0.02352    0.03909   -0.00281
 53 Pd    0.03064   -0.00222   -0.05622
 54 Pd    0.02281   -0.01712   -0.01127
 55 Au   -0.00620    0.01306   -0.01606
 56 Pd    0.03676    0.03263   -0.02214
 57 Pd    0.06390   -0.00582   -0.03600
 58 Pd    0.02609   -0.08654    0.05285
 59 Pd   -0.03547   -0.00137   -0.05434
 60 Au   -0.00233    0.01094    0.10674
 61 Pd    0.00751    0.00797   -0.05198
 62 Pd   -0.03816    0.02808    0.01620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681388   -0.022240    9.990485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127508    2.481682    9.984574    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555780   -0.008170    9.916065    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974752    2.473604    9.999273    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372263    3.260273   12.315815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987101    0.830942   12.306593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546855    3.274501   12.283389    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112691    0.822853   12.319351    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540318    1.642040   14.628578    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.013939    4.107660   14.707915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.400153    1.643829   14.621256    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793233    4.117600   14.669060    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238462    4.906625   16.924602    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792192    2.467077   16.987397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949645    2.448225   16.947393    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533803    4.907962    9.989781    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956759    7.389376    9.996336    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388875    4.907927    9.993783    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784851    7.353384   10.010171    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217324    8.161406   12.313810    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801265    5.751480   12.324051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371216    8.190194   12.311650    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.960509    5.743219   12.302478    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394565    6.549651   14.650367    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.763225    8.999548   14.616504    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188985    6.524336   14.618359    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633110    9.021574   14.618690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399666   -0.006261   16.954165    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643360    7.354151   16.972659    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.538936    0.027812   17.046464    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.798913    7.337995   16.992618    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.401678    0.004721   10.010670    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.769451    2.446994    9.994830    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855672   -0.017203   10.012625    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.292854    2.447275    9.909787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703070    3.296271   12.318871    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.267089    0.792101   12.331637    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.203725    3.280489   12.322881    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790375    0.800524   12.324934    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220634    1.626224   14.628699    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.608869    4.082328   14.643050    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.674904    1.625035   14.647116    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.117292    4.076494   14.635899    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.513268    4.910362   16.957905    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105956    2.461355   16.960104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689229    4.908518   16.975888    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292836    2.458409   16.934767    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201926    4.940540    9.993695    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.646691    7.354749   10.013958    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.712124    4.932030   10.009007    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123690    7.377332   10.011962    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527612    8.212287   12.321509    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109794    5.744060   12.283425    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.067224    8.194558   12.283686    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635020    5.745673   12.303191    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.050705    6.553480   14.630785    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.504796    9.030730   14.616842    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554399    6.580415   14.629754    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958047    9.015549   14.615873    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.683744    0.025492   16.938249    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.945100    7.364203   16.992920    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864464   -0.001640   16.936893    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114150    7.382054   16.959548    ( 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 15:38:25  -182.571175  -2.43
iter:   2 15:41:21  -183.752211  -2.48  -2.33
iter:   3 15:44:17  -182.606497  -2.77  -2.16
iter:   4 15:47:11  -181.559663  -3.63  -2.30
iter:   5 15:50:07  -181.538557  -4.24  -3.01
iter:   6 15:53:01  -181.532229c -4.49  -3.12
iter:   7 15:55:53  -181.526971c -4.75  -3.20
iter:   8 15:58:47  -181.524002c -4.78  -3.34
iter:   9 16:01:41  -181.523402c -5.31  -3.48
iter:  10 16:04:34  -181.523154c -5.71  -3.56
iter:  11 16:07:28  -181.526070c -5.65  -3.59
iter:  12 16:10:25  -181.522784c -5.78  -3.48
iter:  13 16:13:21  -181.522506c -5.84  -3.77
iter:  14 16:16:16  -181.522569c -6.23  -3.88
iter:  15 16:19:08  -181.522527c -6.61  -3.98
iter:  16 16:22:04  -181.522382c -6.73  -4.03c
iter:  17 16:25:01  -181.523141c -6.37  -4.06c
iter:  18 16:27:57  -181.522331c -6.59  -3.88
iter:  19 16:30:54  -181.522291c -7.04  -4.20c
iter:  20 16:33:50  -181.522265c -7.10  -4.31c
iter:  21 16:36:45  -181.522297c -7.16  -4.38c
iter:  22 16:39:40  -181.522233c -7.24  -4.47c
iter:  23 16:42:35  -181.522343c -7.41c -4.52c

Converged after 23 iterations.

Dipole moment: (-30.272764, -0.165172, 0.028824) |e|*Ang

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

Kinetic:       -323.149177
Potential:      +53.107502
External:        +0.000000
XC:             +94.750204
Entropy (-ST):   -3.509194
Local:           -4.476274
--------------------------
Free energy:   -183.276940
Extrapolated:  -181.522343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51970    1.43717
  0   470     -0.50478    1.37494
  0   471     -0.49752    1.34331
  0   472     -0.47546    1.24262

  1   469     -0.46414    1.18867
  1   470     -0.45099    1.12454
  1   471     -0.42981    1.01927
  1   472     -0.41650    0.95279


Fermi level: -0.42595

No gap

Forces in eV/Ang:
  0 Pd    0.01211    0.00688   -0.02638
  1 Pd   -0.00400   -0.01421   -0.03651
  2 Au    0.00828   -0.00932   -0.11720
  3 Pd    0.00245    0.00391   -0.05934
  4 Pd    0.01389    0.04691    0.07338
  5 Pd   -0.04647   -0.03822   -0.05321
  6 Pd    0.02091    0.03216    0.05054
  7 Au    0.02353   -0.00226   -0.06639
  8 Pd    0.01193   -0.03220    0.00915
  9 Au   -0.00975    0.03576    0.07739
 10 Pd    0.01062    0.00836    0.02401
 11 Pd    0.02769   -0.02304    0.02827
 12 Pd    0.05617   -0.00992    0.02729
 13 Au    0.00147   -0.00140    0.08952
 14 Pd   -0.02375   -0.06081    0.02325
 15 Pd    0.03069    0.02701   -0.05944
 16 Pd   -0.02671   -0.02079   -0.01993
 17 Pd    0.00116   -0.00332   -0.00656
 18 Pd   -0.01160    0.01087   -0.01215
 19 Pd    0.01141    0.07761   -0.04605
 20 Pd   -0.03147   -0.05167    0.03584
 21 Pd   -0.01420    0.00013    0.00148
 22 Au   -0.00738   -0.02030    0.02059
 23 Pd   -0.01237    0.05020    0.08350
 24 Pd    0.05767    0.00771    0.07320
 25 Pd    0.02482    0.05272    0.01900
 26 Au   -0.04817    0.01967    0.05292
 27 Pd    0.00241   -0.01543   -0.03196
 28 Pd   -0.01402    0.02504   -0.00020
 29 Au   -0.01735   -0.05077    0.11800
 30 Au    0.01989    0.01804    0.07387
 31 Pd    0.00775    0.00526   -0.04577
 32 Pd    0.03268   -0.00878   -0.00704
 33 Pd   -0.00060    0.02160   -0.01685
 34 Au   -0.01847    0.00408   -0.11110
 35 Pd   -0.03975   -0.04594   -0.05380
 36 Pd    0.02326    0.07098   -0.07989
 37 Au   -0.01022   -0.01210   -0.07960
 38 Pd    0.00303    0.05662   -0.00393
 39 Pd   -0.03031    0.04515    0.00734
 40 Pd    0.03539    0.00557   -0.06135
 41 Pd    0.02686   -0.00143   -0.08896
 42 Au    0.02311    0.02327   -0.05272
 43 Pd   -0.10269    0.02004    0.02644
 44 Pd   -0.02239   -0.00284    0.02631
 45 Pd   -0.00393    0.00719    0.01541
 46 Pd   -0.03018   -0.00581    0.02553
 47 Pd    0.00002   -0.02872   -0.01497
 48 Pd    0.01078    0.01367   -0.03306
 49 Pd   -0.01386   -0.01341   -0.03806
 50 Pd    0.03958   -0.00089   -0.06142
 51 Pd    0.02709   -0.04713    0.00100
 52 Pd    0.04027   -0.01156    0.03891
 53 Pd   -0.03247    0.01431    0.04877
 54 Pd   -0.01620   -0.02128    0.03046
 55 Au    0.01601   -0.00226    0.00436
 56 Pd   -0.04795   -0.03909   -0.00942
 57 Pd    0.00086   -0.02119    0.01948
 58 Pd    0.02079   -0.05898    0.01625
 59 Pd    0.00688   -0.04225   -0.00254
 60 Au   -0.00890   -0.00415    0.07471
 61 Pd    0.00374    0.01195   -0.01296
 62 Pd   -0.02146    0.00119   -0.01909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679746   -0.025964    9.984913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128224    2.483134    9.974432    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559921   -0.011005    9.879278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978663    2.477459    9.988035    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372836    3.267508   12.329063    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982118    0.825757   12.291440    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554386    3.281522   12.286891    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118270    0.821820   12.301528    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542617    1.637036   14.629920    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.022654    4.120342   14.735823    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410631    1.646996   14.624901    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797030    4.116548   14.684081    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.254035    4.902304   16.923249    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.791916    2.469126   17.010053    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943843    2.434970   16.951767    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538286    4.911620    9.975919    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951261    7.390179    9.991617    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.392131    4.905678    9.991500    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.780024    7.351527   10.010828    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219979    8.171435   12.302786    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794843    5.745262   12.330464    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367214    8.189186   12.309193    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.959094    5.739129   12.306115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394204    6.558744   14.669668    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.767442    8.996399   14.630402    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.189026    6.529015   14.620324    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622277    9.025616   14.628971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.405039   -0.010865   16.948329    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642320    7.355862   16.976314    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.535588    0.022127   17.087645    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.803425    7.335650   17.014162    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.408750    0.006920   10.005158    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770679    2.442953    9.993233    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853184   -0.016906   10.013496    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.290067    2.446280    9.872429    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692239    3.292437   12.308520    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.266049    0.801732   12.317347    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.202045    3.277117   12.305625    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791481    0.806804   12.325337    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214651    1.632542   14.630890    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.609337    4.080058   14.634724    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.672097    1.622617   14.636513    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.123938    4.078309   14.626789    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.488132    4.912745   16.963826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098190    2.462383   16.967574    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.685619    4.908158   16.985173    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.289157    2.457717   16.935325    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199136    4.940005    9.990355    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.651541    7.353463   10.011304    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711015    4.933303   10.003964    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132010    7.378836   10.003888    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528796    8.207703   12.321975    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115435    5.745199   12.284622    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.065406    8.197224   12.284449    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633525    5.743366   12.305604    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052761    6.553690   14.630444    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.503493    9.028743   14.612059    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.559094    6.580826   14.630901    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962261    9.003661   14.617872    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.680788    0.022454   16.933994    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.941642    7.362811   17.014997    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865302    0.000318   16.930880    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108295    7.384758   16.958458    ( 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 16:46:48  -182.646533  -2.39
iter:   2 16:50:38  -185.454443  -2.40  -2.29
iter:   3 16:53:33  -182.266397  -2.68  -2.06
iter:   4 16:56:27  -181.600464  -3.57  -2.44
iter:   5 16:59:25  -181.569787  -4.09  -2.95
iter:   6 17:02:17  -181.561306c -4.55  -3.07
iter:   7 17:05:06  -181.558691c -4.77  -3.20
iter:   8 17:07:55  -181.555278c -4.78  -3.31
iter:   9 17:10:46  -181.554598c -5.37  -3.44
iter:  10 17:13:38  -181.554203c -5.65  -3.52
iter:  11 17:16:32  -181.554136c -5.44  -3.59
iter:  12 17:19:26  -181.555617c -5.69  -3.68
iter:  13 17:22:20  -181.553402c -5.91  -3.64
iter:  14 17:25:11  -181.553325c -6.35  -3.96
iter:  15 17:28:02  -181.553175c -6.53  -4.04c
iter:  16 17:30:54  -181.552929c -6.43  -4.09c
iter:  17 17:33:49  -181.552833c -6.64  -4.26c
iter:  18 17:36:44  -181.553130c -6.86  -4.37c
iter:  19 17:39:36  -181.552868c -7.24  -4.16c
iter:  20 17:42:29  -181.552873c -7.28  -4.49c
iter:  21 17:45:21  -181.552919c -7.61c -4.59c

Converged after 21 iterations.

Dipole moment: (-29.779545, 0.665679, 0.026675) |e|*Ang

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

Kinetic:       -329.274548
Potential:      +58.130143
External:        +0.000000
XC:             +95.837190
Entropy (-ST):   -3.500714
Local:           -4.495347
--------------------------
Free energy:   -183.303276
Extrapolated:  -181.552919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52295    1.43116
  0   470     -0.50863    1.37112
  0   471     -0.50114    1.33839
  0   472     -0.47979    1.24072

  1   469     -0.46946    1.19144
  1   470     -0.45562    1.12403
  1   471     -0.43333    1.01321
  1   472     -0.41993    0.94627


Fermi level: -0.43069

No gap

Forces in eV/Ang:
  0 Pd    0.02327    0.02789   -0.03804
  1 Pd    0.00559   -0.00660   -0.00392
  2 Au   -0.00398    0.00446   -0.04665
  3 Pd   -0.01734   -0.00669    0.00062
  4 Pd   -0.01483   -0.01046    0.03105
  5 Pd   -0.00760    0.01402    0.01097
  6 Pd   -0.01672   -0.03175    0.00930
  7 Au    0.00626    0.00060    0.01644
  8 Pd   -0.00785    0.00346    0.01461
  9 Au   -0.03477   -0.03649    0.03391
 10 Pd   -0.09161   -0.00346    0.01649
 11 Pd    0.04104    0.00293   -0.02422
 12 Pd    0.00538    0.02337    0.04909
 13 Au   -0.01227   -0.01247    0.04322
 14 Pd   -0.02507   -0.03737    0.01757
 15 Pd    0.01278    0.00340    0.00066
 16 Pd    0.00442   -0.04047    0.00205
 17 Pd   -0.01548    0.00405    0.02055
 18 Pd    0.01116    0.01459   -0.00417
 19 Pd   -0.02434    0.01445    0.00054
 20 Pd    0.01258    0.01377    0.04897
 21 Pd    0.02875    0.01310    0.04539
 22 Au    0.02749    0.01218    0.00857
 23 Pd    0.02123    0.00827    0.03245
 24 Pd    0.05061    0.06134   -0.01557
 25 Pd    0.01636    0.03951    0.01204
 26 Au    0.00826    0.02039    0.00142
 27 Pd   -0.03136    0.01163   -0.00447
 28 Pd   -0.00269    0.01431   -0.00118
 29 Au   -0.01228   -0.01620    0.02231
 30 Au    0.00450    0.00302    0.03785
 31 Pd   -0.02949   -0.01642   -0.03917
 32 Pd    0.01110    0.01605   -0.01836
 33 Pd    0.02334    0.02482   -0.03372
 34 Au    0.00893    0.01113   -0.04483
 35 Pd    0.04968   -0.03573   -0.06229
 36 Pd    0.03768    0.00157   -0.01041
 37 Au   -0.00847    0.02303    0.00524
 38 Pd   -0.02565    0.01012   -0.00052
 39 Pd    0.02812    0.00429   -0.02124
 40 Pd    0.06038    0.01828   -0.05100
 41 Pd    0.06147   -0.00344   -0.07056
 42 Au   -0.03140   -0.03364   -0.00200
 43 Pd   -0.03996    0.01295    0.03121
 44 Pd   -0.00182   -0.02944   -0.04523
 45 Pd    0.00816    0.00592   -0.05320
 46 Pd   -0.00544   -0.01566    0.00309
 47 Pd    0.01791   -0.01119   -0.00981
 48 Pd    0.00253    0.01806   -0.02309
 49 Pd    0.00104   -0.02056   -0.01149
 50 Pd   -0.01025   -0.01852   -0.02404
 51 Pd    0.02611    0.00326   -0.00450
 52 Pd   -0.01125   -0.02631   -0.01599
 53 Pd   -0.02259    0.00104    0.04468
 54 Pd   -0.02594    0.01227    0.00806
 55 Au   -0.01232   -0.00600    0.01717
 56 Pd   -0.04662   -0.02977   -0.01296
 57 Pd   -0.02119   -0.01805    0.06756
 58 Pd   -0.01306    0.04513   -0.02162
 59 Pd    0.02066   -0.02780    0.01371
 60 Au   -0.01915   -0.01117    0.03019
 61 Pd   -0.00209   -0.00271   -0.00628
 62 Pd    0.00329   -0.00630   -0.01486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681571   -0.024533    9.979783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129317    2.483037    9.971292    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560488   -0.011032    9.864760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978100    2.477929    9.985797    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370522    3.268194   12.335159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980044    0.826478   12.287549    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555438    3.280001   12.288006    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121430    0.821051   12.296615    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542177    1.636682   14.632071    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.021908    4.121083   14.747030    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.405104    1.647692   14.628047    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801997    4.116753   14.686953    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258780    4.903392   16.927094    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.790445    2.468621   17.020030    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939717    2.427637   16.954940    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540448    4.912519    9.972456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950514    7.386917    9.990631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391784    4.905321    9.993307    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.779740    7.352148   10.011302    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217808    8.174998   12.299509    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794285    5.746109   12.336693    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369449    8.190004   12.312823    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.961804    5.738808   12.308845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396310    6.561649   14.678069    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.773079    9.001143   14.632893    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190402    6.533904   14.622432    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.620057    9.028116   14.632609    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.403488   -0.010920   16.946416    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641909    7.357624   16.977229    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.533501    0.019032   17.101653    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.805079    7.335030   17.023888    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.407991    0.005777   10.000367    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771596    2.443468    9.991040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.854766   -0.014704   10.011019    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.290167    2.447179    9.857552    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693824    3.288618   12.298911    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268491    0.803976   12.312438    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201724    3.278161   12.300935    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789494    0.808327   12.325353    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.216049    1.634089   14.629725    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.614934    4.080915   14.628151    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.676431    1.621573   14.628497    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.123245    4.074895   14.624942    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.477205    4.914312   16.968590    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095603    2.459748   16.964536    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.685256    4.908314   16.982478    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.288135    2.455909   16.934699    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200102    4.939259    9.988739    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.653363    7.354520   10.008957    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710957    4.931927   10.002054    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132822    7.377521   10.000419    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530858    8.207835   12.321339    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115123    5.743424   12.282278    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063618    8.197622   12.287735    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630968    5.744311   12.306279    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.051373    6.553352   14.631941    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.499454    9.026250   14.609237    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558967    6.579100   14.637852    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961833    9.005566   14.616602    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681674    0.019322   16.933581    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.938791    7.361518   17.024132    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865331    0.000380   16.928014    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.107003    7.385176   16.957183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:49:33  -181.796890  -3.07
iter:   2 17:52:21  -182.747754  -3.01  -2.62
iter:   3 17:55:11  -181.722857  -3.30  -2.30
iter:   4 17:58:04  -181.569676  -4.21  -2.73
iter:   5 18:00:43  -181.567522c -4.92  -3.35
iter:   6 18:03:28  -181.565511c -5.26  -3.43
iter:   7 18:06:12  -181.564439c -5.21  -3.52
iter:   8 18:08:56  -181.564275c -5.66  -3.72
iter:   9 18:11:39  -181.564031c -6.27  -3.80
iter:  10 18:14:22  -181.564601c -6.22  -3.85
iter:  11 18:17:08  -181.564062c -6.17  -3.82
iter:  12 18:19:53  -181.563768c -6.44  -3.88
iter:  13 18:22:39  -181.563707c -6.72  -4.12c
iter:  14 18:25:33  -181.563642c -7.01  -4.13c
iter:  15 18:28:25  -181.563612c -6.96  -4.22c
iter:  16 18:31:15  -181.563692c -7.00  -4.29c
iter:  17 18:34:08  -181.563516c -7.08  -4.23c
iter:  18 18:37:01  -181.563564c -7.30  -4.42c
iter:  19 18:39:53  -181.563564c -7.72c -4.51c

Converged after 19 iterations.

Dipole moment: (-29.754208, 1.066457, 0.027114) |e|*Ang

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

Kinetic:       -332.161100
Potential:      +60.566171
External:        +0.000000
XC:             +96.282537
Entropy (-ST):   -3.497013
Local:           -4.502666
--------------------------
Free energy:   -183.312071
Extrapolated:  -181.563564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52339    1.42600
  0   470     -0.51039    1.37136
  0   471     -0.50246    1.33669
  0   472     -0.48148    1.24067

  1   469     -0.47091    1.19028
  1   470     -0.45573    1.11617
  1   471     -0.43467    1.01138
  1   472     -0.42125    0.94436


Fermi level: -0.43239

No gap

Forces in eV/Ang:
  0 Pd    0.01351    0.01438   -0.02481
  1 Pd    0.00887   -0.00355   -0.01337
  2 Au   -0.00153    0.00214   -0.01004
  3 Pd   -0.00808   -0.00827    0.01145
  4 Pd   -0.00445   -0.01726    0.01689
  5 Pd    0.00733    0.00152    0.01155
  6 Pd   -0.01078   -0.01179   -0.00024
  7 Au    0.00413   -0.00495    0.00867
  8 Pd   -0.00460    0.00044    0.01010
  9 Au   -0.01358   -0.02057    0.00602
 10 Pd   -0.04652    0.00572    0.01331
 11 Pd    0.02348   -0.00959   -0.01256
 12 Pd   -0.00862    0.00694    0.02432
 13 Au   -0.00178   -0.00927   -0.00547
 14 Pd   -0.02392   -0.02043    0.02782
 15 Pd    0.00757   -0.00305    0.01859
 16 Pd    0.01463   -0.01983    0.01607
 17 Pd   -0.00511    0.00318    0.02607
 18 Pd    0.01263    0.00671    0.00280
 19 Pd   -0.00053    0.00554    0.00140
 20 Pd    0.02181    0.01626    0.02588
 21 Pd    0.01485    0.01614    0.02783
 22 Au   -0.00144    0.01595    0.02933
 23 Pd    0.01158    0.00593    0.03478
 24 Pd    0.01985    0.03676   -0.00466
 25 Pd    0.00265    0.02242    0.02418
 26 Au    0.01103    0.01502   -0.02334
 27 Pd   -0.02275    0.01310    0.01082
 28 Pd    0.00024    0.01001    0.00887
 29 Au   -0.01163   -0.00643   -0.00404
 30 Au   -0.01592    0.00138    0.00718
 31 Pd   -0.02153   -0.01477   -0.01507
 32 Pd   -0.00052    0.01383   -0.00727
 33 Pd    0.01786    0.01368   -0.01964
 34 Au    0.00722    0.00738   -0.01201
 35 Pd    0.03712   -0.01667   -0.04927
 36 Pd    0.02060   -0.00474   -0.01684
 37 Au   -0.00223    0.00771    0.01735
 38 Pd   -0.01983    0.00121   -0.00709
 39 Pd    0.00583    0.00545   -0.02036
 40 Pd    0.02333    0.00267   -0.03175
 41 Pd    0.02929   -0.00831   -0.04012
 42 Au   -0.02107   -0.00770   -0.01761
 43 Pd   -0.01560   -0.00528    0.03600
 44 Pd   -0.00097   -0.03310   -0.03432
 45 Pd   -0.00214   -0.00759   -0.04073
 46 Pd   -0.00344   -0.01098   -0.01921
 47 Pd    0.01137    0.00243   -0.00429
 48 Pd   -0.00283    0.01350   -0.00644
 49 Pd   -0.00079   -0.01036   -0.01234
 50 Pd   -0.01397   -0.00767   -0.00009
 51 Pd    0.01279    0.00107   -0.00568
 52 Pd   -0.00415   -0.01272   -0.00220
 53 Pd   -0.01345   -0.00125    0.01199
 54 Pd   -0.00918    0.01846   -0.01148
 55 Au    0.00087   -0.00699   -0.01141
 56 Pd   -0.01940   -0.00541   -0.01188
 57 Pd   -0.01225   -0.00823    0.02702
 58 Pd   -0.01201    0.02900   -0.00851
 59 Pd    0.00948   -0.02420    0.00372
 60 Au    0.00021    0.00156    0.00064
 61 Pd   -0.00795   -0.00299   -0.01228
 62 Pd    0.00286    0.00687    0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684309   -0.022308    9.973339    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131484    2.482526    9.966514    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560804   -0.010849    9.853798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977126    2.477164    9.985875    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368548    3.266551   12.341564    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979697    0.826465   12.285412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555545    3.278569   12.288608    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124787    0.819350   12.292485    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541433    1.636260   14.634940    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.020557    4.120423   14.755264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397633    1.649515   14.632345    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807990    4.114857   14.688638    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.260923    4.904173   16.931882    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789615    2.467251   17.024818    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.933469    2.419931   16.961643    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542928    4.912583    9.972734    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952207    7.382963    9.992509    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391479    4.905355    9.998334    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781110    7.353105   10.012470    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217249    8.178469   12.296780    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796787    5.748827   12.343609    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372354    8.192744   12.318126    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.962241    5.740429   12.316177    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398731    6.564758   14.689504    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778665    9.008029   14.635489    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191282    6.539971   14.628024    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.619490    9.031531   14.631868    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399870   -0.009328   16.946884    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641677    7.360221   16.979482    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.530372    0.015893   17.111183    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.803423    7.334828   17.031050    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.405174    0.003128    9.995877    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771816    2.445455    9.989021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857937   -0.011769   10.007427    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.290870    2.448686    9.845821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698588    3.284424   12.285475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271962    0.805247   12.305585    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201801    3.278912   12.299357    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785927    0.809302   12.324062    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.216507    1.636215   14.626522    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620399    4.081077   14.619899    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681720    1.619510   14.618807    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121007    4.072747   14.620370    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.467460    4.913953   16.977169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.093345    2.453371   16.958470    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684137    4.906753   16.976013    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286929    2.453328   16.930569    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201955    4.939543    9.987250    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.654232    7.356829   10.007132    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710619    4.930043    9.998873    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.131654    7.376131    9.998844    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533322    8.207849   12.319971    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114854    5.741223   12.281014    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061042    8.197610   12.290112    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628745    5.747569   12.304379    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.051007    6.552213   14.630180    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495160    9.024879   14.605574    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557977    6.576979   14.644571    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960130    9.009547   14.615551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.682965    0.013812   16.933042    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.937630    7.361449   17.030095    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864085    0.000072   16.923738    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106207    7.387106   16.957068    ( 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 18:44:05  -181.827845  -2.95
iter:   2 18:47:01  -182.975348  -2.94  -2.60
iter:   3 18:49:56  -181.708343  -3.26  -2.26
iter:   4 18:52:50  -181.576750  -4.20  -2.76
iter:   5 18:55:44  -181.574450c -4.84  -3.31
iter:   6 18:58:37  -181.572091c -5.17  -3.40
iter:   7 19:01:31  -181.570874c -5.10  -3.49
iter:   8 19:04:18  -181.570893c -5.50  -3.67
iter:   9 19:06:53  -181.570574c -6.06  -3.77
iter:  10 19:09:31  -181.571368c -6.11  -3.77
iter:  11 19:12:07  -181.570495c -6.03  -3.74
iter:  12 19:14:44  -181.570269c -6.37  -3.98
iter:  13 19:17:23  -181.570228c -6.53  -4.08c
iter:  14 19:19:58  -181.570187c -6.88  -4.12c
iter:  15 19:22:30  -181.570058c -6.88  -4.19c
iter:  16 19:25:00  -181.570263c -6.98  -4.18c
iter:  17 19:27:35  -181.570064c -6.95  -4.16c
iter:  18 19:30:12  -181.570027c -7.08  -4.43c
iter:  19 19:32:46  -181.570034c -7.51c -4.53c

Converged after 19 iterations.

Dipole moment: (-29.702151, 1.576565, 0.027375) |e|*Ang

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

Kinetic:       -333.520992
Potential:      +61.672368
External:        +0.000000
XC:             +96.534687
Entropy (-ST):   -3.493873
Local:           -4.509161
--------------------------
Free energy:   -183.316971
Extrapolated:  -181.570034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52306    1.42072
  0   470     -0.51162    1.37254
  0   471     -0.50291    1.33443
  0   472     -0.48283    1.24249

  1   469     -0.47138    1.18791
  1   470     -0.45449    1.10532
  1   471     -0.43570    1.01178
  1   472     -0.42149    0.94078


Fermi level: -0.43335

No gap

Forces in eV/Ang:
  0 Pd    0.00661   -0.00367   -0.01297
  1 Pd    0.01397   -0.00372   -0.02464
  2 Au   -0.00326    0.00400    0.00678
  3 Pd    0.00476   -0.00503    0.01463
  4 Pd    0.00638    0.00408   -0.00143
  5 Pd    0.00611    0.00146    0.00861
  6 Pd    0.00144   -0.00455   -0.00552
  7 Au    0.00929    0.00055   -0.00521
  8 Pd    0.00176    0.00998   -0.00659
  9 Au   -0.00263   -0.00021    0.01421
 10 Pd   -0.00133    0.00088    0.01074
 11 Pd   -0.00452    0.00766   -0.00444
 12 Pd   -0.00836   -0.00239   -0.00281
 13 Au   -0.00206   -0.00327   -0.02441
 14 Pd   -0.01274    0.01048    0.02466
 15 Pd    0.00444   -0.00265    0.03005
 16 Pd    0.01608    0.00107    0.02776
 17 Pd    0.00251    0.00289    0.04192
 18 Pd    0.00485   -0.00002    0.00920
 19 Pd    0.00612   -0.00382    0.01332
 20 Pd    0.00437    0.00982    0.01559
 21 Pd    0.00515    0.00175    0.01079
 22 Au    0.01130    0.00782    0.02842
 23 Pd    0.00035   -0.00989    0.00491
 24 Pd   -0.00646   -0.00063   -0.00635
 25 Pd    0.00651   -0.00018    0.02030
 26 Au    0.01583   -0.00701   -0.00661
 27 Pd   -0.01221    0.00084    0.01311
 28 Pd    0.00321    0.00021   -0.00202
 29 Au   -0.00059   -0.01651   -0.01443
 30 Au   -0.00119   -0.00515    0.00790
 31 Pd    0.00237   -0.00283   -0.00126
 32 Pd   -0.00643    0.00547    0.00715
 33 Pd    0.00069   -0.00233   -0.00888
 34 Au   -0.00259    0.00377    0.00533
 35 Pd    0.00791    0.00453   -0.01853
 36 Pd   -0.00303   -0.00576   -0.01306
 37 Au    0.00562    0.00218   -0.00216
 38 Pd    0.00154   -0.00635   -0.01340
 39 Pd   -0.00478   -0.01003   -0.02287
 40 Pd   -0.00556    0.00002   -0.01085
 41 Pd   -0.01200    0.00030   -0.01423
 42 Au    0.00538    0.00234   -0.00056
 43 Pd    0.00316   -0.01797    0.00765
 44 Pd   -0.01178   -0.01195   -0.02389
 45 Pd   -0.01105   -0.00897   -0.03158
 46 Pd    0.00424   -0.00730   -0.03734
 47 Pd   -0.00025    0.00490    0.00385
 48 Pd   -0.00322    0.00301   -0.00622
 49 Pd    0.00259    0.00575   -0.01803
 50 Pd   -0.00228    0.00295    0.01501
 51 Pd   -0.00630    0.00810   -0.00343
 52 Pd   -0.00310    0.00410   -0.00677
 53 Pd    0.00866   -0.00248   -0.01817
 54 Pd    0.00384    0.00063   -0.01309
 55 Au   -0.00406    0.00974    0.00202
 56 Pd    0.00086    0.01123    0.00040
 57 Pd   -0.00562    0.00509    0.01598
 58 Pd   -0.00967    0.00831   -0.00728
 59 Pd   -0.01176   -0.00155    0.00059
 60 Au   -0.01211   -0.00247   -0.00733
 61 Pd   -0.01333   -0.00367   -0.01112
 62 Pd   -0.00610    0.00716   -0.00140

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.846    55.846   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    291.574   291.574   1.1% |
Hamiltonian:                                37.136     0.167   0.0% |
 Atomic:                                     7.683     6.249   0.0% |
  XC Correction:                             1.434     1.434   0.0% |
 Calculate atomic Hamiltonians:             22.748    22.748   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 6.454     6.454   0.0% |
LCAO initialization:                       254.043     0.397   0.0% |
 LCAO eigensolver:                          10.846     0.005   0.0% |
  Calculate projections:                     0.184     0.184   0.0% |
  DenseAtomicCorrection:                     0.120     0.120   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           2.378     2.378   0.0% |
  Potential matrix:                          8.023     8.023   0.0% |
  Sum over cells:                            0.113     0.113   0.0% |
 LCAO to grid:                             240.604   240.604   0.9% |
 Set positions (LCAO WFS):                   2.197     0.473   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.263     1.263   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                1.400     1.400   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                               25377.534  2446.225   9.4% |---|
 Davidson:                               20338.019  3868.831  14.8% |-----|
  Apply H:                                1622.781  1589.215   6.1% |-|
   HMM T:                                   33.566    33.566   0.1% |
  Subspace diag:                          2925.605     0.053   0.0% |
   calc_h_matrix:                         2010.287   522.191   2.0% ||
    Apply H:                              1488.096  1455.668   5.6% |-|
     HMM T:                                 32.427    32.427   0.1% |
   diagonalize:                             69.983    69.983   0.3% |
   rotate_psi:                             845.282   845.282   3.2% ||
  calc. matrices:                         6746.569  3519.217  13.5% |----|
   Apply H:                               3227.352  3159.171  12.1% |----|
    HMM T:                                  68.180    68.180   0.3% |
  diagonalize:                            3158.611  3158.611  12.1% |----|
  rotate_psi:                             2015.621  2015.621   7.7% |--|
 Density:                                 1715.318     0.012   0.0% |
  Atomic density matrices:                   3.883     3.883   0.0% |
  Mix:                                     752.383   752.383   2.9% ||
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                          958.836   958.826   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              803.598     3.833   0.0% |
  Atomic:                                  103.063    68.147   0.3% |
   XC Correction:                           34.917    34.917   0.1% |
  Calculate atomic Hamiltonians:           537.812   537.812   2.1% ||
  Communicate:                               0.218     0.218   0.0% |
  Poisson:                                   1.807     1.807   0.0% |
  XC 3D grid:                              156.864   156.864   0.6% |
 Orthonormalize:                            74.374     0.004   0.0% |
  calc_s_matrix:                            13.898    13.898   0.1% |
  inverse-cholesky:                          0.950     0.950   0.0% |
  projections:                              40.111    40.111   0.2% |
  rotate_psi_s:                             19.411    19.411   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.422    94.422   0.4% |
-------------------------------------------------------------------
Total:                                             26112.048 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:33:30 2023
