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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:37:11 2023
Arch:   x86_64
Pid:    86967
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: 252.03 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au    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 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 Au     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 Au     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 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:14  -234.952210
iter:   2 11:46:34  -218.246116  -1.32  -1.20
iter:   3 11:49:03  -214.389967  -1.34  -1.27
iter:   4 11:51:32  -235.432747  -0.82  -1.31
iter:   5 11:53:51  -200.430875  -0.96  -1.36
iter:   6 11:56:15  -187.943171  -1.90  -1.74
iter:   7 11:58:42  -183.702819  -1.98  -1.80
iter:   8 12:01:02  -183.267236  -2.54  -1.85
iter:   9 12:03:29  -183.742332  -2.08  -1.91
iter:  10 12:05:53  -181.723099  -2.60  -1.99
iter:  11 12:08:16  -181.440829  -2.95  -2.11
iter:  12 12:10:41  -181.310354c -3.02  -2.19
iter:  13 12:13:08  -181.109069c -2.82  -2.25
iter:  14 12:15:34  -181.102220c -3.41  -2.36
iter:  15 12:17:58  -181.057029c -3.66  -2.38
iter:  16 12:20:21  -181.113418c -3.40  -2.46
iter:  17 12:22:46  -181.055516c -3.63  -2.48
iter:  18 12:25:12  -180.998924c -3.95  -2.58
iter:  19 12:27:38  -180.990116c -4.26  -2.71
iter:  20 12:30:05  -180.976078c -4.12  -2.78
iter:  21 12:32:31  -180.974271c -4.31  -2.97
iter:  22 12:34:57  -180.971190c -4.64  -3.08
iter:  23 12:37:22  -180.968535c -4.95  -3.25
iter:  24 12:39:44  -180.965658c -5.30  -3.34
iter:  25 12:42:10  -180.964202c -5.41  -3.46
iter:  26 12:44:36  -180.963537c -5.26  -3.61
iter:  27 12:47:00  -180.963224c -6.00  -3.73
iter:  28 12:49:22  -180.963267c -6.10  -3.82
iter:  29 12:51:45  -180.963505c -6.26  -3.89
iter:  30 12:54:08  -180.963236c -6.35  -3.79
iter:  31 12:56:30  -180.963260c -6.54  -4.05c
iter:  32 12:58:54  -180.963239c -6.79  -4.16c
iter:  33 13:01:18  -180.963283c -6.70  -4.25c
iter:  34 13:03:42  -180.963307c -7.27  -4.35c
iter:  35 13:06:08  -180.963288c -7.32  -4.45c
iter:  36 13:08:30  -180.963329c -7.40c -4.36c

Converged after 36 iterations.

Dipole moment: (-30.208359, 0.750964, 0.085345) |e|*Ang

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

Kinetic:       -298.805241
Potential:      +28.689511
External:        +0.000000
XC:             +95.618004
Entropy (-ST):   -3.585766
Local:           -4.672720
--------------------------
Free energy:   -182.756212
Extrapolated:  -180.963329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49614    1.38739
  0   473     -0.48713    1.34845
  0   474     -0.47113    1.27634
  0   475     -0.46464    1.24608

  1   472     -0.44538    1.15373
  1   473     -0.43209    1.08827
  1   474     -0.41728    1.01442
  1   475     -0.40302    0.94322


Fermi level: -0.41439

No gap

Forces in eV/Ang:
  0 Pd   -0.00387   -0.01648    0.13146
  1 Pd    0.02812    0.00473    0.12178
  2 Pd   -0.12708   -0.00842    0.10366
  3 Pd   -0.35203   -0.05170   -0.09882
  4 Au   -0.29429   -0.10806    0.28196
  5 Pd   -0.13686   -0.15248    0.08074
  6 Pd   -0.21283    0.06639   -0.14199
  7 Pd    0.00011   -0.00352   -0.39100
  8 Au    0.36914    0.40275   -0.19288
  9 Pd   -0.02009    0.26985    0.31577
 10 Pd   -0.07136   -0.11987    0.14109
 11 Au   -0.47575    0.40993    0.55952
 12 Pd    0.08904    0.11434    0.03523
 13 Pd   -0.05314   -0.12874    0.03736
 14 Pd    0.08152    0.09389   -0.07876
 15 Pd   -0.08514   -0.07812    0.05114
 16 Pd    0.05742    0.09664    0.07157
 17 Au   -0.10182    0.31966   -0.63218
 18 Pd    0.07623    0.13750    0.10160
 19 Pd    0.05147   -0.08115   -0.07273
 20 Pd    0.17762    0.33802    0.10371
 21 Pd   -0.07405   -0.01114   -0.13970
 22 Pd   -0.18773    0.22904    0.27759
 23 Pd   -0.17821   -0.15598    0.15871
 24 Au   -0.16400   -0.53693   -0.21946
 25 Pd    0.01578    0.07166   -0.02030
 26 Pd    0.38635   -0.22557   -0.20596
 27 Pd    0.14174   -0.00775   -0.06828
 28 Pd    0.06234   -0.13341   -0.06264
 29 Au    0.12779   -0.07789    0.82934
 30 Pd   -0.03483   -0.11686   -0.08072
 31 Au   -0.19718   -0.02282   -0.49056
 32 Au    0.31654   -0.08107   -0.63839
 33 Pd    0.26225    0.01345    0.03717
 34 Pd    0.15512   -0.01515    0.10769
 35 Pd    0.08779    0.07062   -0.26781
 36 Pd    0.00075   -0.11906   -0.24278
 37 Pd    0.33069    0.04388   -0.29668
 38 Pd    0.14179   -0.27004    0.22805
 39 Au   -0.24421   -0.41256    0.03289
 40 Au    0.21314    0.42333    0.02365
 41 Au   -0.03351    0.01986   -0.00106
 42 Pd    0.19482    0.33079   -0.03956
 43 Pd   -0.10265    0.00806   -0.23265
 44 Pd   -0.03752    0.24549    0.23174
 45 Pd    0.08836    0.06216    0.05192
 46 Pd    0.00851   -0.00597    0.32689
 47 Pd    0.23609    0.14812    0.05808
 48 Pd   -0.20299   -0.10503    0.06288
 49 Pd   -0.08766   -0.10398    0.09918
 50 Au    0.11119   -0.17044   -0.44955
 51 Pd    0.15030    0.03726    0.25055
 52 Pd    0.02330   -0.13032    0.22624
 53 Pd   -0.12547   -0.07058    0.38314
 54 Pd   -0.00583    0.08628   -0.07723
 55 Pd    0.09094    0.13267   -0.04703
 56 Pd   -0.07181   -0.14982   -0.04918
 57 Pd    0.06081   -0.03864   -0.01694
 58 Pd   -0.19403   -0.33708   -0.05697
 59 Pd   -0.23746   -0.10067    0.23574
 60 Pd   -0.04781    0.08557   -0.24489
 61 Pd    0.00194   -0.10370    0.04802
 62 Pd    0.01001   -0.01119   -0.14713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701885   -0.001648   10.013146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123848    2.457845   10.012178    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527093   -0.000842   10.010366    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.923362    2.452202    9.990118    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347900    3.265690   12.345029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944879    0.803876   12.324907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518517    3.283135   12.302634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121047    0.818772   12.277733    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.576714    1.678523   14.614377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956556    4.122605   14.665243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370193    1.626261   14.647775    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.748519    4.136613   14.689617    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223762    4.926178   16.954020    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790780    2.444498   16.954233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966717    2.466761   16.942622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531287    4.906932   10.005114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964307    7.381780   10.007157    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367147    4.946710    9.936782    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803716    7.385866   10.010160    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.220005    8.183125   12.309559    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.813856    5.767671   12.327203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369925    8.190126   12.302862    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.939792    5.756772   12.344591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359508    6.537394   14.649536    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.779694    8.956671   14.611719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216436    6.560158   14.631635    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.672257    8.987807   14.613070    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391503   -0.000775   16.943670    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639857    7.358775   16.944234    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.552579   -0.007789   17.033432    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.792610    7.360430   16.942426    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.357611   -0.002282    9.950944    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.827748    2.449265    9.936161    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.890968    0.001345   10.003717    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299019    2.455857   10.010769    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711051    3.283558   12.290052    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283582    0.807218   12.292555    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.247927    3.280884   12.287165    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.810273    0.792120   12.339638    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.190438    1.596992   14.636954    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.654937    4.137953   14.636031    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.698921    1.640234   14.633560    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.140518    4.128699   14.629709    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529536    4.915550   16.927233    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117284    2.481921   16.973671    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711108    4.920960   16.955690    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284358    2.456775   16.983187    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.238467    4.929556   10.005808    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613324    7.361613   10.006288    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693506    4.904346   10.009918    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132156    7.355072    9.955045    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554830    8.194966   12.341888    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123367    5.720837   12.339456    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039840    8.184182   12.355146    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633040    5.742496   12.309110    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061481    6.566259   14.628962    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463971    8.995383   14.628747    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545881    6.549128   14.631971    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.939162    8.976656   14.627968    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.678526   -0.010067   16.974071    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953784    7.380673   16.926009    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864937   -0.010370   16.955300    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122037    7.370997   16.935785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:12:09  -191.339603  -1.34
iter:   2 13:14:43  -191.397367  -1.59  -1.85
iter:   3 13:17:14  -192.856352  -1.85  -1.85
iter:   4 13:19:44  -182.987490  -2.38  -1.80
iter:   5 13:22:17  -181.860486  -2.90  -2.21
iter:   6 13:24:48  -181.580125  -3.07  -2.42
iter:   7 13:27:19  -181.464179c -3.14  -2.52
iter:   8 13:29:51  -181.386111c -3.77  -2.65
iter:   9 13:32:23  -181.364558c -3.67  -2.79
iter:  10 13:34:56  -181.356895c -4.35  -2.94
iter:  11 13:37:27  -181.359440c -4.67  -3.01
iter:  12 13:39:59  -181.359787c -4.82  -3.03
iter:  13 13:42:30  -181.348467c -4.77  -3.02
iter:  14 13:45:01  -181.346167c -4.75  -3.21
iter:  15 13:47:33  -181.346981c -5.23  -3.32
iter:  16 13:50:05  -181.346246c -5.45  -3.39
iter:  17 13:52:36  -181.347574c -5.51  -3.43
iter:  18 13:55:06  -181.350461c -5.35  -3.42
iter:  19 13:57:37  -181.345237c -5.52  -3.30
iter:  20 14:00:07  -181.344754c -5.89  -3.62
iter:  21 14:02:40  -181.344762c -5.92  -3.69
iter:  22 14:05:12  -181.344452c -5.98  -3.76
iter:  23 14:07:45  -181.344965c -5.91  -3.85
iter:  24 14:10:16  -181.344657c -6.29  -3.84
iter:  25 14:12:50  -181.344539c -6.68  -3.86
iter:  26 14:15:22  -181.344539c -6.89  -4.02c
iter:  27 14:17:54  -181.344632c -6.93  -4.08c
iter:  28 14:20:23  -181.344607c -6.86  -4.15c
iter:  29 14:22:53  -181.344743c -7.24  -4.23c
iter:  30 14:25:24  -181.344724c -7.02  -4.26c
iter:  31 14:27:56  -181.344705c -7.21  -4.08c
iter:  32 14:30:28  -181.344699c -7.56c -4.36c

Converged after 32 iterations.

Dipole moment: (-28.673343, -0.641283, 0.091982) |e|*Ang

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

Kinetic:       -316.927680
Potential:      +44.395406
External:        +0.000000
XC:             +97.640944
Entropy (-ST):   -3.598965
Local:           -4.653887
--------------------------
Free energy:   -183.144181
Extrapolated:  -181.344699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49750    1.37393
  0   473     -0.49038    1.34294
  0   474     -0.47940    1.29360
  0   475     -0.45811    1.19357

  1   472     -0.44972    1.15290
  1   473     -0.43413    1.07601
  1   474     -0.42434    1.02720
  1   475     -0.40872    0.94913


Fermi level: -0.41890

No gap

Forces in eV/Ang:
  0 Pd    0.01580   -0.00972   -0.03175
  1 Pd   -0.01631   -0.00177   -0.05429
  2 Pd   -0.04849   -0.02755   -0.00502
  3 Pd   -0.02785    0.01330   -0.00554
  4 Au    0.06947    0.05694   -0.14134
  5 Pd    0.01637   -0.10919   -0.09616
  6 Pd   -0.05047    0.07289   -0.05467
  7 Pd   -0.02436   -0.02869    0.03619
  8 Au   -0.12282   -0.14061    0.10916
  9 Pd   -0.02112    0.16622    0.17385
 10 Pd    0.03449   -0.02409    0.06680
 11 Au   -0.01158   -0.00313    0.23238
 12 Pd    0.09303    0.02531    0.06051
 13 Pd    0.03070   -0.07391    0.05264
 14 Pd    0.02083    0.02773    0.00616
 15 Pd   -0.02718   -0.00874    0.06156
 16 Pd   -0.00483    0.05066    0.05581
 17 Au    0.01660   -0.00785   -0.13452
 18 Pd    0.02522    0.07438    0.01997
 19 Pd    0.03055    0.02553   -0.02579
 20 Pd   -0.06461   -0.03823    0.00645
 21 Pd   -0.02990   -0.02359   -0.06318
 22 Pd    0.02366    0.00659    0.00873
 23 Pd   -0.13628   -0.04357    0.09463
 24 Au    0.08519    0.15904    0.06164
 25 Pd    0.05945    0.00736    0.00816
 26 Pd   -0.09315    0.01787    0.12935
 27 Pd    0.05089   -0.04598   -0.03656
 28 Pd    0.03692   -0.03699   -0.06274
 29 Au   -0.01920    0.00477    0.16733
 30 Pd   -0.01301   -0.03890   -0.03290
 31 Au   -0.00759   -0.04272   -0.14294
 32 Au   -0.03651    0.03650   -0.18302
 33 Pd    0.02939   -0.05436    0.02078
 34 Pd    0.13331   -0.02722   -0.04671
 35 Pd    0.03255    0.00026    0.03578
 36 Pd    0.05396   -0.01688    0.03434
 37 Pd   -0.06351    0.02059    0.06697
 38 Pd   -0.06733   -0.04795   -0.16080
 39 Au    0.03672    0.17542    0.02140
 40 Au   -0.08540   -0.07235   -0.01174
 41 Au    0.06356   -0.03460    0.01235
 42 Pd    0.02543    0.05989   -0.01105
 43 Pd   -0.04587    0.05099   -0.06440
 44 Pd    0.00732    0.03529    0.02170
 45 Pd    0.05047    0.04222    0.05456
 46 Pd   -0.03262    0.01699    0.06553
 47 Pd    0.01546    0.05425    0.00703
 48 Pd    0.00183    0.00674    0.04238
 49 Pd   -0.00313   -0.00183    0.03786
 50 Au   -0.01209   -0.00524   -0.07716
 51 Pd   -0.08015   -0.05998   -0.03489
 52 Pd   -0.02166    0.09011   -0.02089
 53 Pd    0.08143   -0.05616   -0.17642
 54 Pd    0.05739    0.05479    0.00157
 55 Pd    0.09109    0.02664    0.02151
 56 Pd    0.00759   -0.14975    0.05293
 57 Pd   -0.04400    0.02194    0.02508
 58 Pd   -0.01914   -0.07231   -0.02300
 59 Pd   -0.02972   -0.03266    0.02025
 60 Pd   -0.04529    0.00691   -0.09958
 61 Pd   -0.00860   -0.06869    0.05786
 62 Pd    0.01932   -0.00717   -0.10003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703499   -0.002851   10.011282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122451    2.457712   10.007842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520589   -0.003826   10.010996    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.916514    2.453021    9.988434    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.351904    3.270458   12.333348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945070    0.790722   12.315721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510849    3.291521   12.295315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118492    0.815724   12.277168    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.567949    1.668266   14.623676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954116    4.143050   14.687000    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373015    1.622397   14.656355    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.741998    4.140857   14.720232    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234514    4.930108   16.960760    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793407    2.435310   16.960171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969811    2.470716   16.942389    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527486    4.905144   10.012142    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964441    7.388172   10.013809    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367753    4.949451    9.915621    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.807212    7.395201   10.013388    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223784    8.184898   12.306043    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809060    5.767431   12.329036    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365962    8.187527   12.294677    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940179    5.760018   12.348603    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.343226    6.531084   14.661232    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.786802    8.967365   14.615737    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.222849    6.561729   14.632264    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.666795    8.987165   14.624341    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398422   -0.005685   16.939074    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644425    7.353407   16.936953    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551990   -0.008157   17.060233    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790857    7.355047   16.938075    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.354617   -0.007018    9.930478    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.827448    2.452189    9.909843    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.896976   -0.004207   10.006311    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.314733    2.452833   10.007070    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715445    3.284373   12.290817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289251    0.804119   12.293449    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.244953    3.283534   12.290881    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804792    0.784078   12.325314    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.191566    1.610792   14.639565    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.648356    4.135085   14.635063    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.705214    1.636826   14.634844    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.145358    4.138671   14.628109    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523580    4.920989   16.917883    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117633    2.488360   16.978532    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717388    4.926082   16.961992    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281032    2.458491   16.993706    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.242721    4.936899   10.007193    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.611252    7.361148   10.011434    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692200    4.902994   10.014995    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132128    7.352621    9.941937    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548099    8.189090   12.341023    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121354    5.728835   12.339788    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046982    8.177505   12.340914    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.638994    5.749206   12.308413    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.072050    6.570533   14.630695    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463965    8.978003   14.633751    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541944    6.550998   14.634413    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.934990    8.965311   14.624920    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.672760   -0.014616   16.978825    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948501    7.382352   16.912832    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864056   -0.018731   16.961905    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124174    7.370120   16.923651    ( 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 14:34:09  -183.162778  -2.26
iter:   2 14:36:42  -187.233363  -2.20  -2.24
iter:   3 14:39:19  -182.709646  -2.50  -1.98
iter:   4 14:41:52  -181.568130  -3.36  -2.27
iter:   5 14:44:23  -181.426294  -3.89  -2.73
iter:   6 14:46:54  -181.414102c -4.22  -3.03
iter:   7 14:49:22  -181.406204c -4.81  -3.09
iter:   8 14:51:51  -181.400199c -4.42  -3.21
iter:   9 14:54:23  -181.401933c -4.99  -3.39
iter:  10 14:56:56  -181.398844c -5.33  -3.37
iter:  11 14:59:27  -181.398367c -5.77  -3.51
iter:  12 15:01:59  -181.397880c -5.70  -3.59
iter:  13 15:04:33  -181.397625c -5.50  -3.72
iter:  14 15:07:08  -181.397585c -6.23  -3.85
iter:  15 15:09:42  -181.397637c -6.43  -3.94
iter:  16 15:12:14  -181.397853c -6.33  -3.96
iter:  17 15:14:46  -181.397128c -6.21  -3.75
iter:  18 15:17:21  -181.397095c -6.60  -4.19c
iter:  19 15:19:56  -181.397091c -6.97  -4.27c
iter:  20 15:22:29  -181.397074c -7.11  -4.32c
iter:  21 15:25:02  -181.397154c -7.12  -4.42c
iter:  22 15:27:35  -181.397103c -7.46c -4.49c

Converged after 22 iterations.

Dipole moment: (-27.681616, 0.385101, 0.096346) |e|*Ang

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

Kinetic:       -319.688951
Potential:      +46.640380
External:        +0.000000
XC:             +98.165610
Entropy (-ST):   -3.598129
Local:           -4.715077
--------------------------
Free energy:   -183.196167
Extrapolated:  -181.397103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49928    1.36734
  0   473     -0.49204    1.33560
  0   474     -0.48188    1.28978
  0   475     -0.45815    1.17781

  1   472     -0.45215    1.14857
  1   473     -0.43539    1.06581
  1   474     -0.42668    1.02235
  1   475     -0.41167    0.94733


Fermi level: -0.42221

No gap

Forces in eV/Ang:
  0 Pd    0.01165    0.00508   -0.06967
  1 Pd   -0.00292   -0.01412   -0.07155
  2 Pd   -0.01368    0.00475   -0.05140
  3 Pd    0.01348    0.00091   -0.00943
  4 Au    0.03482    0.02096   -0.01737
  5 Pd    0.03407    0.00510   -0.01631
  6 Pd    0.05017   -0.01076    0.06751
  7 Pd    0.00878   -0.00094    0.05088
  8 Au    0.01085   -0.01913    0.02880
  9 Pd    0.00414   -0.05341    0.02521
 10 Pd   -0.01368    0.02095   -0.06571
 11 Au   -0.03478   -0.00674    0.08892
 12 Pd    0.08536    0.00866    0.08065
 13 Pd    0.03741   -0.06322    0.09276
 14 Pd    0.00608    0.00033    0.01302
 15 Pd    0.00424    0.02371    0.01974
 16 Pd   -0.00969   -0.01037    0.00289
 17 Au    0.01139    0.00378   -0.07179
 18 Pd    0.00024    0.01111   -0.01905
 19 Pd   -0.00507    0.00143    0.05049
 20 Pd   -0.05685   -0.05921    0.03657
 21 Pd    0.02169   -0.02237    0.05129
 22 Pd    0.04054   -0.04767   -0.03888
 23 Pd    0.03039    0.05073    0.02661
 24 Au    0.01477    0.02358    0.05047
 25 Pd   -0.00955    0.00156   -0.02813
 26 Pd   -0.05804    0.03640    0.05107
 27 Pd    0.00207   -0.03626    0.00716
 28 Pd    0.01528    0.00046   -0.01388
 29 Au   -0.01655    0.00368    0.11566
 30 Pd   -0.00023   -0.01460   -0.03388
 31 Au    0.01116    0.00008   -0.11433
 32 Au    0.00460    0.01939   -0.09084
 33 Pd   -0.01380   -0.00244   -0.00368
 34 Pd    0.02978   -0.01367   -0.02040
 35 Pd   -0.01051   -0.00030    0.07296
 36 Pd   -0.01211    0.01048    0.06736
 37 Pd   -0.08788   -0.00219    0.00450
 38 Pd   -0.03946    0.02129   -0.09427
 39 Au    0.02533    0.01569   -0.02440
 40 Au    0.00007   -0.04767    0.01038
 41 Au   -0.02362    0.01061    0.05493
 42 Pd   -0.04404   -0.04417   -0.02831
 43 Pd   -0.02802    0.03456    0.04588
 44 Pd   -0.00154    0.00516    0.00248
 45 Pd    0.01231   -0.00025    0.02557
 46 Pd   -0.00157    0.00708    0.01439
 47 Pd   -0.01660    0.00090    0.01029
 48 Pd    0.02554    0.01218   -0.02332
 49 Pd    0.00349    0.01238   -0.00148
 50 Au   -0.00680   -0.00392   -0.07849
 51 Pd   -0.06348   -0.02429   -0.05277
 52 Pd   -0.00659    0.06315   -0.04881
 53 Pd    0.03887    0.00788   -0.11645
 54 Pd    0.01383   -0.00024    0.05078
 55 Pd   -0.02105   -0.04483   -0.02566
 56 Pd    0.02479    0.05372   -0.04565
 57 Pd   -0.04011    0.01129   -0.05062
 58 Pd    0.01718    0.07012   -0.04612
 59 Pd   -0.00072   -0.01085   -0.01078
 60 Pd   -0.02210   -0.00479    0.01076
 61 Pd    0.00858   -0.01293    0.02022
 62 Pd    0.00626   -0.01001    0.02214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705524   -0.002691   10.002293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121689    2.455900    9.997711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516129   -0.004307   10.005093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.914576    2.453243    9.986306    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.356681    3.274404   12.328028    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948959    0.786202   12.310710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513737    3.293347   12.300761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118701    0.814520   12.282026    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.567521    1.663648   14.629910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953709    4.144449   14.698943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372034    1.623262   14.651576    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.733653    4.142932   14.744183    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249382    4.932984   16.973433    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798868    2.423647   16.974098    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.971952    2.472478   16.943675    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526385    4.907234   10.017284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963465    7.389451   10.016766    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.369049    4.952009    9.896906    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808739    7.400370   10.012475    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224654    8.185419   12.310922    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800817    5.761054   12.334658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367045    8.183751   12.297781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944777    5.755946   12.346079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.340707    6.534720   14.669262    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.790595    8.972231   14.622754    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223957    6.562729   14.628865    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.658896    8.990746   14.634035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401613   -0.012016   16.938121    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.648179    7.351109   16.932420    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.550140   -0.008094   17.087158    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790089    7.350901   16.931986    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.354282   -0.008754    9.907134    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.829028    2.455382    9.886887    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.898264   -0.006422   10.006889    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.324564    2.449990   10.003571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715972    3.284869   12.299360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289721    0.803935   12.301416    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233970    3.284344   12.291722    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798378    0.782991   12.309172    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.194306    1.616190   14.637520    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.646792    4.129538   14.636114    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704332    1.637035   14.642223    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142185    4.137762   14.623834    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.517588    4.927292   16.919570    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117431    2.492135   16.981365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721460    4.928070   16.967619    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279692    2.459967   17.000367    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.242948    4.940114   10.009182    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613037    7.362156   10.010523    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691875    4.903717   10.016941    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131648    7.350669    9.925849    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538243    8.184086   12.334934    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119895    5.739165   12.334535    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053964    8.175902   12.322545    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642816    5.751840   12.314307    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073433    6.566845   14.627902    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466841    8.978141   14.629581    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535709    6.552947   14.628826    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.935012    8.968989   14.617828    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.669810   -0.017937   16.979961    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.943684    7.382637   16.908696    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864836   -0.023669   16.966950    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125751    7.368510   16.921661    ( 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 15:31:18  -182.692782  -2.60
iter:   2 15:33:50  -194.135648  -2.07  -2.25
iter:   3 15:36:21  -181.960199  -2.57  -1.82
iter:   4 15:38:53  -181.453156  -3.30  -2.54
iter:   5 15:41:24  -181.436769  -4.13  -3.09
iter:   6 15:43:56  -181.435970c -4.50  -3.19
iter:   7 15:46:26  -181.429760c -5.05  -3.19
iter:   8 15:48:54  -181.428527c -4.94  -3.39
iter:   9 15:51:24  -181.426927c -5.31  -3.48
iter:  10 15:53:57  -181.426301c -5.82  -3.61
iter:  11 15:56:29  -181.425633c -5.77  -3.70
iter:  12 15:59:00  -181.425323c -5.97  -3.78
iter:  13 16:01:31  -181.424969c -6.07  -3.94
iter:  14 16:04:02  -181.424768c -6.61  -3.91
iter:  15 16:06:32  -181.424706c -6.78  -4.07c
iter:  16 16:09:02  -181.424617c -6.99  -3.97
iter:  17 16:11:33  -181.424430c -6.76  -4.13c
iter:  18 16:14:05  -181.424411c -6.96  -4.15c
iter:  19 16:16:38  -181.424432c -7.38  -4.33c
iter:  20 16:19:10  -181.424441c -7.15  -4.29c
iter:  21 16:21:41  -181.424440c -7.47c -4.42c

Converged after 21 iterations.

Dipole moment: (-27.161226, 1.512627, 0.096992) |e|*Ang

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

Kinetic:       -323.831640
Potential:      +50.069584
External:        +0.000000
XC:             +98.852440
Entropy (-ST):   -3.589636
Local:           -4.720007
--------------------------
Free energy:   -183.219258
Extrapolated:  -181.424440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50109    1.36443
  0   473     -0.49316    1.32955
  0   474     -0.48329    1.28489
  0   475     -0.45994    1.17442

  1   472     -0.45309    1.14103
  1   473     -0.43597    1.05632
  1   474     -0.42788    1.01593
  1   475     -0.41334    0.94328


Fermi level: -0.42469

No gap

Forces in eV/Ang:
  0 Pd   -0.00678    0.00213   -0.00738
  1 Pd    0.01092    0.00277    0.00412
  2 Pd    0.01470    0.01415   -0.01784
  3 Pd    0.02345    0.00292    0.00666
  4 Au    0.00631   -0.00745    0.00029
  5 Pd    0.02115    0.02601   -0.01664
  6 Pd    0.04028   -0.03684    0.03998
  7 Pd    0.01118    0.01727    0.00542
  8 Au    0.02659    0.01254    0.01939
  9 Pd   -0.01285   -0.05911   -0.02739
 10 Pd    0.01721    0.01235   -0.04533
 11 Au    0.00629   -0.01306    0.06209
 12 Pd    0.06017   -0.00349    0.04616
 13 Pd    0.03055   -0.05793    0.04896
 14 Pd    0.00671   -0.02218    0.01711
 15 Pd    0.01706    0.00040    0.00707
 16 Pd    0.00397   -0.01528   -0.00563
 17 Au    0.00863    0.00108   -0.02159
 18 Pd   -0.00597   -0.02153    0.00889
 19 Pd   -0.00615   -0.01060    0.02033
 20 Pd   -0.01092   -0.02878    0.01579
 21 Pd    0.01561    0.00509    0.03555
 22 Pd    0.02180   -0.03736   -0.01276
 23 Pd    0.02602    0.03860   -0.01870
 24 Au   -0.00983    0.00347    0.03920
 25 Pd   -0.01901   -0.04105   -0.00432
 26 Pd    0.02396    0.01495   -0.01302
 27 Pd   -0.01921   -0.01439   -0.00131
 28 Pd    0.00134    0.02402    0.00414
 29 Au   -0.00877    0.00601    0.05982
 30 Pd    0.01594   -0.00752   -0.00026
 31 Au    0.00307    0.03189   -0.07190
 32 Au    0.01863    0.00664   -0.02989
 33 Pd   -0.00652    0.02596   -0.00834
 34 Pd   -0.02502    0.00031    0.03520
 35 Pd   -0.01367   -0.01021   -0.00151
 36 Pd   -0.02035    0.00728   -0.01100
 37 Pd   -0.04154   -0.00979   -0.03128
 38 Pd   -0.00941    0.05280   -0.05020
 39 Au   -0.05936   -0.02187   -0.00210
 40 Au   -0.03474    0.00606    0.03682
 41 Au   -0.00151    0.00430    0.05113
 42 Pd   -0.01239   -0.04075    0.00040
 43 Pd   -0.01405    0.01164    0.03891
 44 Pd    0.00656   -0.01132    0.00548
 45 Pd   -0.00108   -0.01999    0.00192
 46 Pd    0.00903   -0.00674    0.01270
 47 Pd   -0.01362   -0.01244    0.03099
 48 Pd    0.00225    0.00757   -0.02182
 49 Pd   -0.00177   -0.00690    0.00806
 50 Au    0.00337    0.00636   -0.08098
 51 Pd    0.01267    0.01150   -0.04761
 52 Pd    0.01361   -0.01513   -0.04361
 53 Pd   -0.03475    0.05328   -0.02136
 54 Pd   -0.03938   -0.02808    0.01901
 55 Pd   -0.04828   -0.00031   -0.02648
 56 Pd   -0.01931    0.09175   -0.06166
 57 Pd    0.00802   -0.00802   -0.04967
 58 Pd    0.00326    0.04909   -0.02074
 59 Pd    0.01103   -0.00214    0.00121
 60 Pd   -0.01334   -0.00187    0.02038
 61 Pd    0.01384    0.01218   -0.02056
 62 Pd   -0.00679    0.00301    0.02283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705649   -0.002601    9.997437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122666    2.455620    9.993546    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515195   -0.003114   10.000430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.915897    2.453983    9.986176    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.360484    3.275951   12.323151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953604    0.785318   12.304184    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518984    3.290570   12.306924    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119804    0.815893   12.284683    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.568924    1.661093   14.637380    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951095    4.141029   14.704275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374941    1.624533   14.645172    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.730299    4.142524   14.768992    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.266133    4.934384   16.986396    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805999    2.408783   16.987728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974407    2.470747   16.946650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527634    4.907662   10.021843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963695    7.389148   10.018565    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.370996    4.953549    9.882274    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809207    7.401233   10.014172    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224944    8.184527   12.314865    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794971    5.754251   12.339382    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368819    8.182520   12.302237    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949853    5.749621   12.344087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.339803    6.540281   14.672129    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.792337    8.977421   14.632159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223099    6.557382   14.627172    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.658013    8.994222   14.638465    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.401519   -0.017595   16.936516    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.650794    7.352603   16.929676    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.547960   -0.007227   17.111610    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791757    7.347074   16.928755    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.354013   -0.005818    9.883511    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.832064    2.458267    9.868264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.899056   -0.004751   10.006474    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.328123    2.448291   10.006527    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715158    3.283697   12.302567    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288267    0.804265   12.303035    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222975    3.283807   12.288508    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793268    0.788595   12.292365    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.186986    1.618515   14.637085    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.639390    4.127470   14.641662    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.705336    1.636906   14.652715    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.140268    4.133641   14.621992    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511988    4.932585   16.923788    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.118431    2.493231   16.984220    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.724229    4.927044   16.971418    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279729    2.459926   17.006971    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.241905    4.941122   10.014757    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613638    7.363587   10.008190    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691237    4.902700   10.019993    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131894    7.350418    9.905256    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534837    8.182531   12.325367    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120871    5.742675   12.326164    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053171    8.181594   12.309105    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639840    5.750223   12.319106    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069324    6.566421   14.623449    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.465079    8.987582   14.620248    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.533653    6.552945   14.620107    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.934614    8.975005   14.611523    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.669127   -0.020485   16.981549    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938740    7.382817   16.907174    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866939   -0.025611   16.967307    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125830    7.368168   16.921462    ( 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 16:25:20  -181.841571  -2.74
iter:   2 16:27:52  -184.979374  -2.67  -2.49
iter:   3 16:30:24  -181.588169  -2.97  -2.07
iter:   4 16:32:57  -181.449342  -3.87  -2.81
iter:   5 16:35:30  -181.447769c -4.53  -3.25
iter:   6 16:38:03  -181.444102c -4.94  -3.27
iter:   7 16:40:36  -181.442254c -5.03  -3.39
iter:   8 16:43:09  -181.441625c -5.38  -3.56
iter:   9 16:45:42  -181.440973c -5.85  -3.64
iter:  10 16:48:16  -181.440953c -5.73  -3.73
iter:  11 16:50:49  -181.441100c -5.69  -3.79
iter:  12 16:53:21  -181.440545c -6.15  -3.89
iter:  13 16:55:53  -181.440280c -6.44  -3.83
iter:  14 16:58:27  -181.440317c -6.56  -4.11c
iter:  15 17:01:02  -181.440126c -6.76  -4.26c
iter:  16 17:03:36  -181.440119c -6.99  -4.30c
iter:  17 17:06:09  -181.440114c -7.06  -4.47c
iter:  18 17:08:42  -181.440080c -7.21  -4.55c
iter:  19 17:11:12  -181.440084c -7.43c -4.34c

Converged after 19 iterations.

Dipole moment: (-25.501044, 2.238793, 0.096143) |e|*Ang

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

Kinetic:       -326.820939
Potential:      +52.505404
External:        +0.000000
XC:             +99.386967
Entropy (-ST):   -3.581595
Local:           -4.720719
--------------------------
Free energy:   -183.230881
Extrapolated:  -181.440084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50403    1.36410
  0   473     -0.49513    1.32488
  0   474     -0.48508    1.27922
  0   475     -0.46345    1.17682

  1   472     -0.45495    1.13536
  1   473     -0.43756    1.04924
  1   474     -0.43005    1.01171
  1   475     -0.41629    0.94297


Fermi level: -0.42771

No gap

Forces in eV/Ang:
  0 Pd   -0.00157   -0.00350    0.03145
  1 Pd    0.01744    0.00722    0.04295
  2 Pd    0.02116    0.00682    0.00583
  3 Pd    0.02347    0.00822   -0.00602
  4 Au   -0.00888   -0.00738    0.02963
  5 Pd   -0.01320    0.02672    0.01108
  6 Pd    0.00781   -0.03445    0.01246
  7 Pd    0.00840    0.00718    0.00032
  8 Au    0.03882    0.00081   -0.00055
  9 Pd    0.00769   -0.02540   -0.04456
 10 Pd   -0.01652    0.02223   -0.00523
 11 Au   -0.02402    0.00535    0.02856
 12 Pd    0.00957   -0.01015    0.03948
 13 Pd    0.00585   -0.02260    0.02803
 14 Pd    0.01536   -0.02581    0.02094
 15 Pd    0.01839   -0.00678   -0.01248
 16 Pd    0.00929   -0.01495   -0.01352
 17 Au    0.00389   -0.00446    0.00948
 18 Pd   -0.00786   -0.02497    0.02396
 19 Pd   -0.01672   -0.00710    0.01264
 20 Pd    0.01526    0.00721    0.01068
 21 Pd    0.01269    0.02046    0.01814
 22 Pd   -0.00215   -0.00246    0.00596
 23 Pd    0.01664   -0.00398   -0.03952
 24 Au    0.00755   -0.02708    0.00633
 25 Pd   -0.03782    0.00347    0.02376
 26 Pd    0.02403   -0.00683   -0.05216
 27 Pd   -0.02062    0.00718    0.00347
 28 Pd   -0.00706    0.02416    0.01911
 29 Au    0.00076   -0.00195    0.01090
 30 Pd    0.02282   -0.00428    0.02848
 31 Au    0.00566    0.02007   -0.04684
 32 Au    0.00743    0.00271   -0.01519
 33 Pd   -0.00954    0.01745   -0.03698
 34 Pd   -0.04360    0.00983    0.03132
 35 Pd   -0.01909   -0.00451    0.00768
 36 Pd   -0.01494    0.01252   -0.00495
 37 Pd    0.01989   -0.01504    0.00347
 38 Pd    0.02377    0.03287   -0.00392
 39 Au   -0.00423   -0.02138   -0.01307
 40 Au    0.00757   -0.01589    0.01262
 41 Au   -0.04103    0.02278    0.00030
 42 Pd   -0.01976    0.00494    0.01467
 43 Pd    0.00512   -0.00976    0.00828
 44 Pd    0.01301   -0.01443    0.02571
 45 Pd   -0.00064   -0.01466   -0.01886
 46 Pd    0.01523   -0.01768    0.00740
 47 Pd   -0.00636   -0.00797    0.01387
 48 Pd    0.00123    0.00538   -0.01253
 49 Pd   -0.00045    0.00414    0.00230
 50 Au   -0.00437    0.01770   -0.04744
 51 Pd    0.02754    0.02114   -0.01548
 52 Pd   -0.00069   -0.03136   -0.00440
 53 Pd   -0.03318    0.02264    0.02465
 54 Pd   -0.02761   -0.02423   -0.00753
 55 Pd   -0.00803    0.01784   -0.02402
 56 Pd   -0.01832    0.01394   -0.04861
 57 Pd    0.00665    0.00461   -0.01618
 58 Pd   -0.01882    0.01344    0.01039
 59 Pd    0.01353   -0.00225    0.02359
 60 Pd   -0.00272    0.00192    0.00564
 61 Pd    0.01021    0.00569   -0.03638
 62 Pd   -0.01417    0.01365   -0.01472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705766   -0.003055    9.999008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124905    2.456285    9.996496    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517015   -0.002169    9.999310    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.919169    2.455367    9.985268    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.361535    3.276260   12.323882    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953741    0.787445   12.302691    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521436    3.286118   12.310313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120994    0.816858   12.286452    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.572910    1.658774   14.640740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951208    4.137962   14.701992    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373865    1.627671   14.642765    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.726095    4.142842   14.782164    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.273534    4.933786   16.996189    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809327    2.400683   16.996311    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977222    2.467306   16.950282    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530068    4.907112   10.022285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964749    7.387561   10.017910    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.372317    4.953244    9.877732    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808574    7.399146   10.017586    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223161    8.183701   12.317780    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794040    5.752245   12.342374    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370828    8.184294   12.305634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951645    5.747137   12.343893    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.340664    6.541394   14.669103    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.794806    8.977422   14.636649    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218625    6.556473   14.629498    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.659117    8.994919   14.634998    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.399393   -0.019000   16.936260    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.651106    7.355703   16.930596    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.547071   -0.007129   17.122008    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.794934    7.345029   16.930817    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.354761   -0.002950    9.868969    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.833367    2.459962    9.858899    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.898128   -0.002700   10.001890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.325191    2.448665   10.010512    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712738    3.282799   12.305586    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.286426    0.805902   12.303972    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220903    3.281951   12.288917    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793765    0.794025   12.284774    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.185245    1.618515   14.635283    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.637459    4.123565   14.644686    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700864    1.639482   14.656213    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137016    4.133198   14.622952    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.510439    4.933624   16.925851    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120395    2.492033   16.988355    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.725482    4.925336   16.970852    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281300    2.457947   17.010330    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.240732    4.940891   10.018120    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.614305    7.364870   10.006166    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691048    4.903098   10.021415    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131180    7.352535    9.892455    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535873    8.183902   12.319921    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120747    5.741277   12.322611    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050070    8.185473   12.305537    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636318    5.747279   12.319999    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.067898    6.568298   14.619232    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462679    8.990927   14.611772    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.533065    6.553873   14.615513    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.932207    8.978397   14.610472    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.670419   -0.021843   16.984930    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936430    7.383094   16.906679    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868774   -0.026197   16.963618    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124332    7.369616   16.918846    ( 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 17:14:50  -181.540295  -3.22
iter:   2 17:17:24  -181.977431  -3.35  -2.83
iter:   3 17:19:57  -181.525906c -3.66  -2.45
iter:   4 17:22:30  -181.450647  -4.52  -2.86
iter:   5 17:25:03  -181.449433c -5.20  -3.44
iter:   6 17:27:35  -181.448494c -5.43  -3.56
iter:   7 17:30:09  -181.447856c -5.48  -3.65
iter:   8 17:32:42  -181.447736c -5.88  -3.79
iter:   9 17:35:16  -181.447763c -6.11  -3.88
iter:  10 17:37:51  -181.447517c -6.29  -3.95
iter:  11 17:40:26  -181.447477c -6.33  -3.92
iter:  12 17:43:01  -181.447365c -6.82  -4.21c
iter:  13 17:45:37  -181.447321c -7.05  -4.27c
iter:  14 17:48:13  -181.447309c -7.16  -4.34c
iter:  15 17:50:49  -181.447290c -7.21  -4.44c
iter:  16 17:53:23  -181.447195c -7.35  -4.45c
iter:  17 17:55:57  -181.447213c -7.65c -4.48c

Converged after 17 iterations.

Dipole moment: (-25.147154, 2.447417, 0.097015) |e|*Ang

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

Kinetic:       -328.579642
Potential:      +53.986113
External:        +0.000000
XC:             +99.666558
Entropy (-ST):   -3.577966
Local:           -4.731259
--------------------------
Free energy:   -183.236196
Extrapolated:  -181.447213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50476    1.36419
  0   473     -0.49540    1.32296
  0   474     -0.48505    1.27585
  0   475     -0.46511    1.18143

  1   472     -0.45524    1.13331
  1   473     -0.43789    1.04735
  1   474     -0.43083    1.01209
  1   475     -0.41749    0.94545


Fermi level: -0.42841

No gap

Forces in eV/Ang:
  0 Pd    0.00527    0.00181    0.03719
  1 Pd    0.00227    0.00586    0.04323
  2 Pd    0.01338   -0.00170    0.01583
  3 Pd    0.01871    0.00706   -0.00614
  4 Au    0.00619    0.00092    0.00932
  5 Pd   -0.00018    0.00622   -0.01452
  6 Pd   -0.01486   -0.00757    0.00045
  7 Pd   -0.00557    0.00100    0.01337
  8 Au   -0.01774    0.00633    0.01263
  9 Pd   -0.02217    0.00206   -0.01762
 10 Pd    0.00900    0.00476    0.01913
 11 Au    0.00537    0.00343    0.02303
 12 Pd   -0.00095   -0.01008    0.01362
 13 Pd    0.00306   -0.01358    0.00204
 14 Pd    0.00891   -0.01555    0.01149
 15 Pd    0.00611    0.00057   -0.00785
 16 Pd    0.00622   -0.00845   -0.00527
 17 Au    0.00322   -0.00611    0.02394
 18 Pd   -0.00249   -0.01059    0.02095
 19 Pd   -0.00376   -0.00428   -0.00947
 20 Pd    0.01602   -0.00113    0.00766
 21 Pd   -0.00403    0.02010    0.00615
 22 Pd   -0.01455    0.01253   -0.00408
 23 Pd   -0.00696    0.00154   -0.01749
 24 Au   -0.01676    0.00440    0.00872
 25 Pd   -0.00044   -0.01842    0.03325
 26 Pd    0.01593   -0.01514   -0.02902
 27 Pd   -0.01023    0.00446   -0.01176
 28 Pd   -0.00000    0.01293    0.00475
 29 Au    0.00561   -0.00563   -0.01653
 30 Pd    0.00938   -0.00044    0.02799
 31 Au   -0.00052    0.00964   -0.00144
 32 Au   -0.00275    0.00717    0.00266
 33 Pd   -0.00161    0.00758   -0.03177
 34 Pd   -0.01714    0.01073    0.01569
 35 Pd    0.00067    0.00358   -0.00515
 36 Pd   -0.00038   -0.00457   -0.01763
 37 Pd    0.00717    0.00243    0.01117
 38 Pd    0.00647    0.00852   -0.01160
 39 Au   -0.03107   -0.00753    0.00585
 40 Au   -0.01734    0.03789    0.01034
 41 Au    0.02189   -0.01763   -0.00612
 42 Pd    0.00883    0.00710    0.01370
 43 Pd    0.01273   -0.00995   -0.01965
 44 Pd    0.01908   -0.01265    0.01094
 45 Pd    0.00451    0.00316   -0.02225
 46 Pd    0.00963   -0.01912    0.01318
 47 Pd   -0.00183   -0.00270    0.00224
 48 Pd   -0.00040    0.00711    0.00499
 49 Pd    0.00483    0.00383    0.00359
 50 Au   -0.00126    0.00519    0.00354
 51 Pd    0.00919    0.00886   -0.02479
 52 Pd   -0.00285   -0.01139   -0.00853
 53 Pd   -0.00969    0.00494   -0.01387
 54 Pd   -0.01298   -0.00541   -0.00093
 55 Pd   -0.01565    0.00099   -0.01678
 56 Pd   -0.01262    0.00141   -0.02975
 57 Pd    0.00638   -0.00245   -0.00196
 58 Pd    0.00131   -0.01233    0.01333
 59 Pd    0.01402   -0.00831    0.01312
 60 Pd    0.00231   -0.00284   -0.01214
 61 Pd   -0.00130   -0.00550   -0.03523
 62 Pd   -0.01059    0.00985   -0.03076

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.870    58.870   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    250.661   250.661   1.1% |
Hamiltonian:                                32.480     0.141   0.0% |
 Atomic:                                     4.055     2.897   0.0% |
  XC Correction:                             1.158     1.158   0.0% |
 Calculate atomic Hamiltonians:             21.412    21.412   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.796     6.796   0.0% |
LCAO initialization:                       208.582     0.340   0.0% |
 LCAO eigensolver:                          10.096     0.003   0.0% |
  Calculate projections:                     0.141     0.141   0.0% |
  DenseAtomicCorrection:                     0.090     0.090   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.464     1.464   0.0% |
  Potential matrix:                          8.305     8.305   0.0% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             195.439   195.439   0.9% |
 Set positions (LCAO WFS):                   2.707     1.200   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.104     1.104   0.0% |
  ST tci:                                    0.324     0.324   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.778     0.778   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               22124.849   761.064   3.3% ||
 Davidson:                               18972.845  3456.818  15.2% |-----|
  Apply H:                                1600.644  1569.199   6.9% |--|
   HMM T:                                   31.445    31.445   0.1% |
  Subspace diag:                          3021.199     0.042   0.0% |
   calc_h_matrix:                         2170.890   566.759   2.5% ||
    Apply H:                              1604.131  1568.264   6.9% |--|
     HMM T:                                 35.866    35.866   0.2% |
   diagonalize:                             62.015    62.015   0.3% |
   rotate_psi:                             788.253   788.253   3.5% ||
  calc. matrices:                         6658.359  3440.084  15.1% |-----|
   Apply H:                               3218.275  3154.685  13.9% |-----|
    HMM T:                                  63.590    63.590   0.3% |
  diagonalize:                            2763.281  2763.281  12.1% |----|
  rotate_psi:                             1472.544  1472.544   6.5% |--|
 Density:                                 1582.935     0.009   0.0% |
  Atomic density matrices:                   2.980     2.980   0.0% |
  Mix:                                     594.101   594.101   2.6% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                          985.630   985.622   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              744.853     3.360   0.0% |
  Atomic:                                  128.399   100.771   0.4% |
   XC Correction:                           27.628    27.628   0.1% |
  Calculate atomic Hamiltonians:           458.179   458.179   2.0% ||
  Communicate:                               0.073     0.073   0.0% |
  Poisson:                                   1.680     1.680   0.0% |
  XC 3D grid:                              153.163   153.163   0.7% |
 Orthonormalize:                            63.153     0.003   0.0% |
  calc_s_matrix:                            11.597    11.597   0.1% |
  inverse-cholesky:                          0.896     0.896   0.0% |
  projections:                              33.747    33.747   0.1% |
  rotate_psi_s:                             16.910    16.910   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      91.927    91.927   0.4% |
-------------------------------------------------------------------
Total:                                             22768.218 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 17:56:40 2023
