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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 13:37:51 2023
Arch:   x86_64
Pid:    70925
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 ...

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

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

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.06 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:43:33  -240.198688
iter:   2 13:45:48  -223.259962  -1.30  -1.20
iter:   3 13:47:50  -221.340900  -1.37  -1.27
iter:   4 13:49:50  -231.521272  -0.91  -1.30
iter:   5 13:51:48  -206.302944  -0.82  -1.36
iter:   6 13:53:48  -194.479157  -1.86  -1.73
iter:   7 13:55:48  -188.940574  -1.81  -1.80
iter:   8 13:57:47  -188.290026  -2.45  -1.82
iter:   9 13:59:46  -187.683306  -2.10  -1.90
iter:  10 14:01:44  -185.840647  -2.45  -2.00
iter:  11 14:03:44  -185.681814  -2.96  -2.13
iter:  12 14:05:44  -185.572476c -3.25  -2.17
iter:  13 14:08:08  -185.316965c -2.84  -2.22
iter:  14 14:10:09  -185.306681c -3.18  -2.31
iter:  15 14:12:09  -185.281752c -3.72  -2.39
iter:  16 14:14:08  -185.280688c -3.39  -2.44
iter:  17 14:16:08  -185.354286c -3.71  -2.54
iter:  18 14:18:08  -185.234204c -3.99  -2.51
iter:  19 14:20:15  -185.216778c -4.24  -2.67
iter:  20 14:22:19  -185.209932c -4.05  -2.77
iter:  21 14:24:22  -185.204302c -4.42  -2.91
iter:  22 14:26:25  -185.203988c -4.68  -3.03
iter:  23 14:28:28  -185.209671c -4.83  -3.11
iter:  24 14:30:32  -185.198878c -4.90  -3.10
iter:  25 14:32:34  -185.194764c -5.05  -3.25
iter:  26 14:34:38  -185.192251c -5.06  -3.37
iter:  27 14:36:40  -185.191344c -5.35  -3.51
iter:  28 14:38:43  -185.190832c -5.72  -3.56
iter:  29 14:40:46  -185.190805c -5.69  -3.64
iter:  30 14:42:50  -185.190119c -5.92  -3.57
iter:  31 14:45:33  -185.189422c -6.04  -3.76
iter:  32 14:47:38  -185.189177c -6.20  -3.91
iter:  33 14:49:46  -185.189136c -6.64  -4.02c
iter:  34 14:51:53  -185.189091c -6.84  -4.09c
iter:  35 14:54:00  -185.188999c -6.82  -4.16c
iter:  36 14:56:05  -185.189118c -7.04  -4.14c
iter:  37 14:58:08  -185.189032c -7.32  -4.26c
iter:  38 15:00:12  -185.189027c -7.61c -4.33c

Converged after 38 iterations.

Dipole moment: (-33.147863, -1.250749, 0.008687) |e|*Ang

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

Kinetic:       -303.111642
Potential:      +34.314686
External:        +0.000000
XC:             +89.605231
Entropy (-ST):   -3.448683
Local:           -4.272961
--------------------------
Free energy:   -186.913368
Extrapolated:  -185.189027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44037    1.43195
  0   476     -0.42645    1.37372
  0   477     -0.41163    1.30825
  0   478     -0.40485    1.27726

  1   475     -0.37826    1.15063
  1   476     -0.36470    1.08378
  1   477     -0.35369    1.02891
  1   478     -0.32221    0.87221


Fermi level: -0.34791

No gap

Forces in eV/Ang:
  0 Au   -0.03177   -0.24143   -0.60507
  1 Pd    0.07653    0.18291   -0.10916
  2 Pd    0.01503   -0.17186   -0.08289
  3 Au   -0.09346    0.19484   -0.46068
  4 Pd    0.02435    0.25844    0.23702
  5 Pd   -0.10962    0.02565    0.22231
  6 Pd    0.16672   -0.01280    0.03876
  7 Au    0.14249    0.05555    0.23682
  8 Pd    0.02621    0.04877    0.09945
  9 Pd    0.17995   -0.22683   -0.19975
 10 Pd    0.02414    0.28755   -0.09102
 11 Pd    0.10180   -0.03670   -0.18525
 12 Pd   -0.00236    0.01085   -0.06531
 13 Pd    0.14490    0.00268   -0.07152
 14 Au    0.01860   -0.01731    0.44116
 15 Pd   -0.11947    0.02759   -0.02472
 16 Pd    0.08557   -0.04855   -0.05794
 17 Pd    0.08858   -0.10168    0.06719
 18 Pd    0.08253    0.12162    0.11427
 19 Pd    0.05510   -0.13498    0.10378
 20 Pd    0.00775   -0.23547   -0.04382
 21 Pd    0.00802    0.00495    0.08888
 22 Pd   -0.07323   -0.27023    0.19655
 23 Pd    0.28839   -0.01481   -0.07135
 24 Pd    0.17195    0.12981   -0.21454
 25 Pd   -0.18653   -0.07778    0.06654
 26 Pd   -0.08323   -0.12961   -0.13136
 27 Au   -0.15703   -0.11024   -0.17854
 28 Au    0.12903    0.06561    0.60088
 29 Pd   -0.14947   -0.09908    0.07368
 30 Pd   -0.22835    0.04722    0.02796
 31 Pd    0.05073    0.09419   -0.07532
 32 Au   -0.13187   -0.07189   -0.62540
 33 Pd    0.07891    0.21777   -0.08511
 34 Pd    0.08622   -0.03710   -0.13293
 35 Au   -0.10478    0.19231   -0.46836
 36 Pd   -0.15936    0.03990    0.09299
 37 Pd   -0.12044   -0.08059    0.38463
 38 Pd   -0.02280    0.22389    0.20595
 39 Au    0.17735    0.09586    0.27898
 40 Pd    0.10163    0.05530    0.08415
 41 Pd   -0.31718   -0.06507   -0.20878
 42 Pd   -0.13744   -0.13653    0.08082
 43 Au    0.04165   -0.41666    0.01693
 44 Pd    0.08595   -0.05262    0.20545
 45 Pd    0.08752   -0.22518    0.04469
 46 Au   -0.14028    0.07400    0.61703
 47 Pd   -0.10468   -0.12646   -0.07973
 48 Pd   -0.06283    0.10282    0.11307
 49 Pd   -0.24726   -0.10315    0.07149
 50 Pd   -0.09946   -0.05412   -0.05589
 51 Au    0.11792   -0.04537   -0.61474
 52 Pd    0.30243    0.12969    0.10392
 53 Au   -0.11497   -0.10168   -0.16788
 54 Pd   -0.21973   -0.08872    0.19606
 55 Pd   -0.22564   -0.00258    0.07340
 56 Pd   -0.27468    0.14154   -0.06279
 57 Pd    0.20185    0.03991   -0.06185
 58 Au    0.22741    0.30787    0.16247
 59 Pd    0.08629    0.11574   -0.00063
 60 Pd    0.00029   -0.00379   -0.14126
 61 Pd    0.00981    0.16759    0.03598
 62 Pd    0.13846    0.03673   -0.08467
 63 Pd    0.07477    0.04157    0.09682

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.699095   -0.024143    9.939493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128689    2.475663    9.989084    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541304   -0.017186    9.991711    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949219    2.476856    9.953932    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379764    3.302340   12.340534    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947603    0.821689   12.339064    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556473    3.275216   12.320708    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.135285    0.824679   12.340515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542422    1.643125   14.643610    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976560    4.072937   14.613690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379743    1.667004   14.624564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806274    4.091950   14.615140    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214622    4.915829   16.943967    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810584    2.457640   16.943346    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379190    4.913013   16.994613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946618    2.460131   16.948026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548357    4.909889    9.994206    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967423    7.361949   10.006719    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385582    4.926906   10.011427    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801604    7.358618   10.010378    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215633    8.167693   12.312450    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796896    5.734363   12.325721    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370006    8.164217   12.336488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987404    5.732387   12.309698    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394525    6.565973   14.612211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777441    9.002586   14.640319    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206535    6.540032   14.620529    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.617920    8.999340   14.615811    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390232    0.006561   17.010586    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618676    7.362209   16.957865    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516965    0.004722   16.953294    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801166    7.381535   16.942966    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364142   -0.007189    9.937460    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803985    2.479149    9.991489    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873364   -0.003710    9.986707    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273029    2.476603    9.953164    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686336    3.280486   12.326132    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271464    0.811065   12.355295    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212578    3.298885   12.337428    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.813829    0.828710   12.344731    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225022    1.643778   14.642080    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.601905    4.089113   14.612787    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688528    1.624595   14.641747    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.125201    4.053954   14.635358    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548395    4.909482   16.971043    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129788    2.434854   16.954967    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688243    4.922144   17.012201    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273039    2.444726   16.942525    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208575    4.925026   10.011307    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608897    7.361801   10.007149    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692326    4.909332    9.994411    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132828    7.367579    9.938526    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.570043    8.204209   12.327224    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109539    5.723700   12.300044    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030414    8.182368   12.336439    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611058    5.733611   12.324173    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.024919    6.567146   14.627386    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.491337    9.014355   14.627480    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.562542    6.583779   14.649912    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967194    9.021938   14.633602    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702300   -0.000379   16.936372    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959546    7.388875   16.954095    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878589    0.003673   16.942031    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128513    7.376273   16.960179    ( 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 15:03:24  -194.747040  -1.51
iter:   2 15:05:33  -194.945509  -1.62  -1.85
iter:   3 15:07:41  -192.836979  -1.98  -1.87
iter:   4 15:09:48  -186.376832  -2.55  -1.91
iter:   5 15:11:59  -185.754987  -3.16  -2.34
iter:   6 15:14:09  -185.613559  -3.36  -2.52
iter:   7 15:16:19  -185.557985c -3.59  -2.63
iter:   8 15:18:30  -185.513831c -3.85  -2.74
iter:   9 15:20:40  -185.502487c -3.95  -2.91
iter:  10 15:22:49  -185.497700c -4.46  -3.04
iter:  11 15:24:58  -185.494391c -4.94  -3.11
iter:  12 15:27:08  -185.494271c -4.92  -3.17
iter:  13 15:29:19  -185.493244c -4.86  -3.25
iter:  14 15:31:30  -185.494292c -5.22  -3.42
iter:  15 15:33:40  -185.493171c -5.47  -3.43
iter:  16 15:35:48  -185.492204c -5.50  -3.60
iter:  17 15:37:58  -185.492167c -5.74  -3.69
iter:  18 15:40:09  -185.491077c -5.81  -3.63
iter:  19 15:42:20  -185.490710c -6.15  -3.89
iter:  20 15:44:30  -185.490568c -6.43  -3.97
iter:  21 15:46:41  -185.490561c -6.44  -4.01c
iter:  22 15:48:52  -185.490507c -6.51  -4.12c
iter:  23 15:51:03  -185.490443c -6.94  -4.23c
iter:  24 15:53:14  -185.490528c -7.07  -4.20c
iter:  25 15:55:26  -185.490516c -7.44c -4.30c

Converged after 25 iterations.

Dipole moment: (-30.705980, 0.919640, 0.013923) |e|*Ang

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

Kinetic:       -328.476613
Potential:      +56.788513
External:        +0.000000
XC:             +92.201190
Entropy (-ST):   -3.454018
Local:           -4.276596
--------------------------
Free energy:   -187.217525
Extrapolated:  -185.490516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44609    1.42680
  0   476     -0.43471    1.37917
  0   477     -0.41692    1.30057
  0   478     -0.41224    1.27914

  1   475     -0.38805    1.16428
  1   476     -0.37106    1.08069
  1   477     -0.35573    1.00422
  1   478     -0.33167    0.88440


Fermi level: -0.35489

No gap

Forces in eV/Ang:
  0 Au    0.02176   -0.00119   -0.13319
  1 Pd   -0.03786    0.00470    0.03676
  2 Pd   -0.03598   -0.03202    0.03237
  3 Au    0.06217    0.00030   -0.17070
  4 Pd    0.03195    0.00678   -0.11896
  5 Pd    0.11402    0.04974   -0.14239
  6 Pd    0.09264    0.02245   -0.08597
  7 Au   -0.12092   -0.07312   -0.12622
  8 Pd    0.03795   -0.10849    0.11916
  9 Pd    0.07079    0.11327    0.06948
 10 Pd    0.02605   -0.05105    0.13008
 11 Pd   -0.04334    0.05760    0.10510
 12 Pd   -0.03166   -0.00675   -0.07447
 13 Pd    0.04598    0.02268   -0.07040
 14 Au    0.01764    0.03118    0.12110
 15 Pd   -0.01311   -0.01201   -0.01733
 16 Pd    0.04200    0.02861   -0.02272
 17 Pd    0.04367   -0.06897    0.04184
 18 Pd    0.06911    0.03939    0.05818
 19 Pd   -0.00971   -0.05961    0.07181
 20 Pd   -0.12310   -0.04943   -0.03306
 21 Pd    0.02125    0.00329    0.01386
 22 Pd    0.07164    0.05448   -0.05944
 23 Pd   -0.02873   -0.00959    0.02140
 24 Pd    0.06692   -0.08479    0.09705
 25 Pd   -0.02253   -0.02754   -0.00024
 26 Pd   -0.07804   -0.05097    0.00530
 27 Au   -0.01909    0.10182    0.24168
 28 Au   -0.02247    0.00847    0.17926
 29 Pd   -0.07687    0.03913    0.00372
 30 Pd   -0.02495   -0.02048   -0.01838
 31 Pd    0.00115    0.00808   -0.05663
 32 Au    0.00119    0.02127   -0.16048
 33 Pd   -0.02822    0.06095    0.08132
 34 Pd    0.00447    0.03450    0.00857
 35 Au   -0.00574   -0.03111   -0.14030
 36 Pd   -0.11775   -0.08272   -0.05849
 37 Pd    0.13069    0.04057   -0.10088
 38 Pd    0.00204    0.01939   -0.09369
 39 Au   -0.12069    0.02217   -0.18655
 40 Pd    0.01012    0.03462    0.10816
 41 Pd    0.03334    0.02949    0.09015
 42 Pd   -0.04163   -0.02770    0.06998
 43 Au   -0.07592    0.13302    0.17270
 44 Pd    0.00284   -0.02563    0.00613
 45 Pd   -0.02756   -0.06471    0.06649
 46 Au    0.00288   -0.03933    0.17777
 47 Pd    0.00550   -0.00137   -0.03678
 48 Pd   -0.04835    0.05273    0.07300
 49 Pd   -0.03853   -0.07203    0.04586
 50 Pd   -0.06711    0.02044   -0.02915
 51 Au    0.00561    0.00935   -0.22610
 52 Pd   -0.00720   -0.06804   -0.10161
 53 Au    0.05495    0.08124    0.00809
 54 Pd    0.08055    0.02743   -0.19661
 55 Pd   -0.05467   -0.02461   -0.00504
 56 Pd    0.02257   -0.16120    0.10391
 57 Pd   -0.05708    0.09180    0.11237
 58 Au   -0.01689   -0.16638   -0.00448
 59 Pd    0.06894    0.06028    0.06808
 60 Pd   -0.01304   -0.00604   -0.02328
 61 Pd    0.08468    0.07633    0.03848
 62 Pd    0.06308    0.00334   -0.03614
 63 Pd   -0.00968    0.01957    0.03109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.700772   -0.028814    9.914171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126171    2.479599    9.990873    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537823   -0.023770    9.993535    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.953960    2.480557    9.927406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383563    3.307916   12.332557    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957461    0.827374   12.328360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569300    3.277323   12.312448    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125324    0.818079   12.331775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546883    1.632699   14.657943    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987352    4.080511   14.617195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382921    1.667080   14.636452    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803659    4.097283   14.622642    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211267    4.915327   16.934949    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818121    2.460063   16.934637    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381384    4.915948   17.015585    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942998    2.459395   16.945748    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554361    4.911967    9.990738    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973658    7.352822   10.012360    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394363    4.933315   10.019663    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801626    7.349842   10.019842    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.202906    8.158090   12.308168    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799269    5.734800   12.328844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376118    8.164826   12.333973    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989830    5.731105   12.310592    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.404761    6.559551   14.618320    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771573    8.998242   14.641547    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196807    6.532261   14.618610    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.612966    9.007912   14.637722    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390312    0.008682   17.040647    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.607822    7.364434   16.959642    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.510056    0.003469   16.951898    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802242    7.384153   16.935625    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361783   -0.006319    9.908901    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802520    2.489624    9.998391    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875456   -0.000800    9.985100    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270456    2.476970    9.929671    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.671022    3.272587   12.321766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282863    0.813790   12.351989    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212363    3.305130   12.331509    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.804548    0.832833   12.330476    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227994    1.648439   14.654975    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.599419    4.090971   14.618283    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681586    1.619127   14.650586    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.118047    4.060018   14.653737    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550311    4.905810   16.975553    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128555    2.423847   16.962762    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.685903    4.919425   17.042410    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271643    2.442201   16.937177    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202335    4.932477   10.021070    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.600212    7.352326   10.013292    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683435    4.910451    9.990310    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135635    7.367702    9.903305    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.574986    8.199536   12.318556    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113120    5.730281   12.297728    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034700    8.183565   12.319570    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.601092    5.730989   12.325028    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022107    6.552954   14.637069    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.489169    9.024707   14.638066    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.565058    6.572178   14.652503    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976029    9.030421   14.640710    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700942   -0.001082   16.931277    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968585    7.400013   16.958797    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.887793    0.004714   16.936658    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128909    7.379103   16.965254    ( 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 15:58:37  -187.977215  -2.14
iter:   2 16:00:50  -188.085336  -2.21  -2.15
iter:   3 16:03:02  -188.206187c -2.51  -2.16
iter:   4 16:05:13  -185.673063  -3.24  -2.12
iter:   5 16:07:26  -185.593265  -3.98  -2.78
iter:   6 16:09:38  -185.573857c -3.98  -2.94
iter:   7 16:11:51  -185.567591c -4.57  -3.03
iter:   8 16:14:03  -185.559286c -4.50  -3.15
iter:   9 16:16:15  -185.557159c -4.89  -3.31
iter:  10 16:18:26  -185.558410c -5.34  -3.42
iter:  11 16:20:39  -185.557906c -5.47  -3.43
iter:  12 16:22:52  -185.556465c -5.75  -3.43
iter:  13 16:25:03  -185.556109c -5.42  -3.58
iter:  14 16:27:17  -185.556401c -5.92  -3.71
iter:  15 16:29:29  -185.556229c -6.28  -3.80
iter:  16 16:31:42  -185.556205c -6.25  -3.84
iter:  17 16:33:55  -185.556761c -6.07  -3.96
iter:  18 16:36:07  -185.556222c -6.13  -3.74
iter:  19 16:38:19  -185.555912c -6.67  -4.14c
iter:  20 16:40:32  -185.555923c -6.91  -4.30c
iter:  21 16:42:44  -185.555844c -7.28  -4.40c
iter:  22 16:44:56  -185.555832c -7.23  -4.43c
iter:  23 16:47:08  -185.555786c -7.48c -4.52c

Converged after 23 iterations.

Dipole moment: (-30.284043, 1.757219, 0.019001) |e|*Ang

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

Kinetic:       -333.166367
Potential:      +60.615226
External:        +0.000000
XC:             +93.011974
Entropy (-ST):   -3.454050
Local:           -4.289594
--------------------------
Free energy:   -187.282811
Extrapolated:  -185.555786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45163    1.42826
  0   476     -0.43881    1.37455
  0   477     -0.42130    1.29691
  0   478     -0.41725    1.27833

  1   475     -0.39341    1.16515
  1   476     -0.37480    1.07348
  1   477     -0.35893    0.99426
  1   478     -0.33718    0.88602


Fermi level: -0.36007

No gap

Forces in eV/Ang:
  0 Au    0.00110    0.01290   -0.08599
  1 Pd   -0.01968   -0.00774    0.02500
  2 Pd   -0.01004    0.00790    0.01191
  3 Au    0.02710   -0.02284   -0.11390
  4 Pd    0.01203   -0.03383   -0.05510
  5 Pd    0.02207   -0.00653   -0.08594
  6 Pd   -0.01910   -0.01547    0.01446
  7 Au    0.01336    0.01115   -0.04512
  8 Pd   -0.03680    0.02054   -0.05390
  9 Pd    0.00032    0.04004    0.06101
 10 Pd    0.02210   -0.05745    0.04383
 11 Pd   -0.04868   -0.00497    0.04718
 12 Pd   -0.00214    0.00571   -0.00391
 13 Pd   -0.00864    0.01425    0.00938
 14 Au   -0.01383    0.01713    0.08978
 15 Pd    0.01972    0.00172    0.02199
 16 Pd    0.00124    0.02563   -0.03058
 17 Pd    0.00926   -0.01366   -0.00476
 18 Pd    0.02033    0.00077   -0.00717
 19 Pd   -0.03305    0.00327   -0.01497
 20 Pd    0.02070    0.06465    0.07847
 21 Pd   -0.03525   -0.02420    0.04651
 22 Pd   -0.00581    0.04933   -0.04053
 23 Pd   -0.03319    0.01193    0.05058
 24 Pd   -0.04286   -0.04537    0.07812
 25 Pd    0.03112   -0.00149   -0.05265
 26 Pd    0.03033    0.04227    0.00928
 27 Au    0.07064   -0.02894   -0.00018
 28 Au   -0.00927    0.00364    0.12653
 29 Pd   -0.02115    0.01236    0.01847
 30 Pd   -0.00314   -0.02628    0.06858
 31 Pd   -0.00375   -0.01067    0.00574
 32 Au    0.00570    0.00292   -0.11566
 33 Pd   -0.01575    0.01130    0.00211
 34 Pd   -0.00129    0.02172   -0.00282
 35 Au   -0.00421   -0.03823   -0.08824
 36 Pd    0.01366    0.00206   -0.01038
 37 Pd   -0.01224    0.01484   -0.12187
 38 Pd   -0.00368   -0.07211   -0.03818
 39 Au    0.00244   -0.02058   -0.06086
 40 Pd   -0.04109    0.01464   -0.09306
 41 Pd    0.06756    0.01417    0.06970
 42 Pd    0.06301    0.05698   -0.01385
 43 Au   -0.02379    0.00410    0.01895
 44 Pd    0.00027    0.00445    0.02965
 45 Pd   -0.04052   -0.00437    0.07641
 46 Au    0.00929   -0.01992    0.12438
 47 Pd    0.04025    0.04261    0.04335
 48 Pd   -0.01217   -0.01291   -0.01102
 49 Pd    0.03424   -0.00986   -0.00630
 50 Pd   -0.01306    0.02895   -0.00416
 51 Au   -0.01003   -0.00030   -0.12844
 52 Pd   -0.04660   -0.00660   -0.03454
 53 Au   -0.01483    0.00439   -0.01521
 54 Pd    0.02905    0.03355   -0.06511
 55 Pd    0.07360    0.00152    0.03563
 56 Pd    0.01372   -0.02901    0.05557
 57 Pd   -0.05910    0.00239    0.01445
 58 Au   -0.01241   -0.00676    0.00747
 59 Pd   -0.03727   -0.07044   -0.04667
 60 Pd    0.01425   -0.00094    0.06132
 61 Pd    0.03622   -0.00001    0.01712
 62 Pd   -0.00207   -0.00928    0.03560
 63 Pd   -0.01199   -0.00460    0.00423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701318   -0.030057    9.891389    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123219    2.480935    9.994077    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535438   -0.025934    9.995231    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958524    2.479961    9.901438    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386518    3.306904   12.324095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963056    0.828628   12.314976    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572154    3.276015   12.311658    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124361    0.817528   12.324316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543884    1.631992   14.656544    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992042    4.086979   14.625072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386940    1.661345   14.645600    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797130    4.098284   14.630212    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209834    4.915937   16.931019    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820373    2.462713   16.932465    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380480    4.919034   17.036488    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943625    2.459507   16.947626    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557028    4.915671    9.985366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977437    7.347425   10.014044    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400384    4.936253   10.022179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797734    7.346536   10.021735    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201214    8.161752   12.316420    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795654    5.731908   12.336281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377086    8.169858   12.329013    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987980    5.732100   12.316934    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.403743    6.552287   14.629181    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772521    8.996152   14.635645    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196881    6.534273   14.618434    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619395    9.006594   14.644256    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389848    0.010218   17.070169    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600632    7.366238   16.962982    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.506081   -0.000042   16.960265    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802403    7.384196   16.933439    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.360999   -0.006032    9.881142    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800439    2.495799   10.000571    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876465    0.002754    9.983488    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.268486    2.473267    9.907956    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.666666    3.270355   12.319449    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284576    0.816179   12.337441    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211702    3.299311   12.325732    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802620    0.832143   12.319356    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224340    1.652185   14.648037    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.605453    4.093060   14.627896    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686470    1.623757   14.652285    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112801    4.060408   14.662523    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551456    4.904838   16.981946    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123458    2.418329   16.975357    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.685536    4.916360   17.071796    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275714    2.446069   16.940419    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198322    4.933936   10.023616    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.600269    7.347285   10.014975    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678208    4.914218    9.988082    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135949    7.367466    9.871701    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.572372    8.197786   12.311758    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111857    5.732553   12.294117    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038687    8.187759   12.306577    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605816    5.730271   12.330228    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.021429    6.545165   14.647098    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482002    9.028766   14.643196    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.565552    6.568979   14.655199    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974786    9.025007   14.637224    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702286   -0.001462   16.936560    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976326    7.404714   16.962769    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.891416    0.004089   16.938882    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127920    7.379709   16.968041    ( 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 16:50:18  -186.415841  -2.55
iter:   2 16:52:26  -187.959668  -2.53  -2.34
iter:   3 16:54:37  -186.291437  -2.82  -2.16
iter:   4 16:56:47  -185.611940  -3.80  -2.42
iter:   5 16:58:58  -185.598777  -4.47  -3.06
iter:   6 17:01:08  -185.595027c -4.54  -3.15
iter:   7 17:03:18  -185.590767c -4.85  -3.22
iter:   8 17:05:28  -185.587770c -4.93  -3.37
iter:   9 17:07:38  -185.587684c -5.55  -3.53
iter:  10 17:09:48  -185.588353c -5.76  -3.58
iter:  11 17:11:59  -185.587495c -5.73  -3.53
iter:  12 17:14:10  -185.586721c -5.93  -3.71
iter:  13 17:16:20  -185.586535c -6.05  -3.87
iter:  14 17:18:31  -185.586590c -6.48  -3.96
iter:  15 17:20:41  -185.586451c -6.61  -4.07c
iter:  16 17:22:52  -185.586512c -6.62  -4.12c
iter:  17 17:25:22  -185.586344c -6.59  -3.97
iter:  18 17:28:33  -185.586245c -6.92  -4.34c
iter:  19 17:31:42  -185.586258c -7.23  -4.42c
iter:  20 17:34:47  -185.586282c -7.18  -4.55c
iter:  21 17:37:55  -185.586275c -7.76c -4.68c

Converged after 21 iterations.

Dipole moment: (-29.784505, 1.876547, 0.018649) |e|*Ang

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

Kinetic:       -338.895682
Potential:      +65.315088
External:        +0.000000
XC:             +94.017574
Entropy (-ST):   -3.448126
Local:           -4.299192
--------------------------
Free energy:   -187.310338
Extrapolated:  -185.586275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45749    1.43304
  0   476     -0.44292    1.37206
  0   477     -0.42490    1.29195
  0   478     -0.42160    1.27677

  1   475     -0.39747    1.16209
  1   476     -0.37846    1.06840
  1   477     -0.36223    0.98733
  1   478     -0.34099    0.88172


Fermi level: -0.36476

No gap

Forces in eV/Ang:
  0 Au   -0.00202    0.01204   -0.04037
  1 Pd    0.00607    0.00445    0.00857
  2 Pd    0.01122    0.00901   -0.00572
  3 Au   -0.02583   -0.00093   -0.03679
  4 Pd   -0.04383   -0.04817    0.02217
  5 Pd    0.00257   -0.00605   -0.02494
  6 Pd   -0.01586   -0.00209    0.01076
  7 Au    0.01623    0.03003   -0.01355
  8 Pd    0.00501    0.02470   -0.04609
  9 Pd   -0.03709   -0.04306    0.03086
 10 Pd   -0.02980   -0.03905   -0.02608
 11 Pd   -0.00217   -0.02226    0.00274
 12 Pd    0.00701    0.01292    0.03006
 13 Pd   -0.01042   -0.00245    0.03616
 14 Au   -0.01279   -0.00403    0.06397
 15 Pd    0.00319   -0.00323    0.01715
 16 Pd   -0.00961   -0.00710    0.00038
 17 Pd   -0.02395    0.02402   -0.01526
 18 Pd   -0.03226   -0.01738   -0.01427
 19 Pd    0.00066    0.03555   -0.00428
 20 Pd    0.06501    0.03401    0.03299
 21 Pd   -0.00238   -0.00031    0.04220
 22 Pd   -0.03232    0.01885   -0.01171
 23 Pd   -0.03078    0.00260    0.02868
 24 Pd   -0.04212    0.01096    0.03049
 25 Pd    0.02013    0.02713   -0.00848
 26 Pd    0.04253    0.02764    0.00916
 27 Au    0.06003    0.00829   -0.03058
 28 Au   -0.00750   -0.00806    0.05476
 29 Pd    0.02572   -0.00595    0.02918
 30 Pd    0.02192   -0.00181    0.02844
 31 Pd   -0.00372   -0.01041    0.02716
 32 Au    0.01265   -0.00907   -0.06377
 33 Pd   -0.00062   -0.02863   -0.05140
 34 Pd   -0.01407   -0.01585   -0.03224
 35 Au    0.00959    0.00372   -0.03791
 36 Pd    0.03665    0.02592   -0.00593
 37 Pd   -0.01916   -0.00797   -0.05870
 38 Pd    0.02702   -0.02409    0.01232
 39 Au   -0.00056   -0.04846   -0.00235
 40 Pd    0.01498   -0.01840   -0.07848
 41 Pd    0.01340   -0.00517    0.02192
 42 Pd    0.01137   -0.01054   -0.03763
 43 Au    0.03087    0.00558    0.00118
 44 Pd   -0.01449    0.01101    0.02891
 45 Pd    0.00185    0.02571    0.04460
 46 Au    0.02179    0.01417    0.06631
 47 Pd    0.00861    0.01178    0.02805
 48 Pd    0.02485   -0.02807   -0.00337
 49 Pd    0.02535    0.03088    0.00048
 50 Pd    0.00911    0.00007    0.00638
 51 Au   -0.00077    0.00337   -0.04015
 52 Pd   -0.06157    0.00189   -0.01159
 53 Au   -0.00488   -0.00357   -0.01457
 54 Pd    0.01700    0.01102   -0.01166
 55 Pd    0.03579    0.00864    0.03455
 56 Pd    0.03739    0.02227    0.02300
 57 Pd   -0.01747   -0.03204   -0.01393
 58 Au   -0.05370    0.03189    0.01056
 59 Pd   -0.04099   -0.01069   -0.05330
 60 Pd    0.00590   -0.00020    0.01895
 61 Pd   -0.01479   -0.02412    0.01066
 62 Pd   -0.01876    0.00824    0.00789
 63 Pd   -0.00983   -0.00906    0.00130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701535   -0.029315    9.875978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122739    2.482418    9.996535    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535700   -0.026291    9.995318    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.957132    2.480158    9.885318    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381921    3.300772   12.323212    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966835    0.829167   12.305860    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572942    3.275818   12.311314    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124276    0.820195   12.318617    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544644    1.633162   14.652468    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989961    4.084395   14.632214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384423    1.654194   14.646690    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794568    4.096534   14.634150    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209799    4.917761   16.932524    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820774    2.463501   16.935319    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378889    4.919837   17.054041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943672    2.458917   16.950053    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557421    4.916078    9.983474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976175    7.347753   10.013365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399035    4.935678   10.022285    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796786    7.349085   10.023309    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207298    8.165800   12.322270    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794864    5.731216   12.344456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374135    8.174161   12.325436    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983393    5.732480   12.322735    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.399438    6.550587   14.637538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774631    8.998626   14.633149    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200995    6.537253   14.619442    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628521    9.009179   14.646096    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388558    0.009822   17.090168    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600469    7.366418   16.968094    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.507052   -0.001471   16.965985    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802076    7.383162   16.935317    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.362252   -0.006957    9.860661    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799456    2.495151    9.995461    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875077    0.002065    9.978493    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.268946    2.472690    9.893339    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.667878    3.271805   12.317101    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284694    0.816299   12.324605    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215245    3.295459   12.324597    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800067    0.825968   12.313173    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225934    1.651418   14.637851    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.608720    4.093306   14.634634    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688099    1.622583   14.649123    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.114316    4.062936   14.668394    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550011    4.905471   16.988153    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122092    2.418647   16.986105    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688167    4.916933   17.093361    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277781    2.448332   16.944169    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199618    4.931738   10.025526    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.602409    7.348582   10.016555    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676566    4.915453    9.987682    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.136319    7.367948    9.852221    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.563816    8.196556   12.306669    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111691    5.734015   12.290960    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043116    8.190666   12.298240    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610295    5.730781   12.336370    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026201    6.543388   14.654716    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477137    9.027307   14.644667    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.558487    6.569977   14.657633    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970415    9.023661   14.630366    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703176   -0.001715   16.939691    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977952    7.404503   16.966093    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.891338    0.005223   16.939601    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126304    7.379105   16.969777    ( 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 17:42:31  -186.016884  -2.81
iter:   2 17:45:42  -186.013878  -2.93  -2.49
iter:   3 17:48:54  -186.072861c -3.34  -2.59
iter:   4 17:52:05  -185.615597c -3.91  -2.46
iter:   5 17:55:15  -185.607892c -4.91  -3.12
iter:   6 17:58:25  -185.603371c -4.73  -3.27
iter:   7 18:01:34  -185.602311c -5.18  -3.43
iter:   8 18:04:44  -185.601658c -5.49  -3.56
iter:   9 18:07:57  -185.601407c -6.05  -3.65
iter:  10 18:11:10  -185.601925c -5.78  -3.69
iter:  11 18:14:18  -185.601264c -5.87  -3.75
iter:  12 18:17:26  -185.600905c -6.41  -3.89
iter:  13 18:20:34  -185.600975c -6.77  -4.04c
iter:  14 18:23:39  -185.600766c -6.80  -4.08c
iter:  15 18:26:48  -185.600688c -6.66  -4.17c
iter:  16 18:29:55  -185.600688c -6.89  -4.21c
iter:  17 18:33:03  -185.600616c -7.23  -4.30c
iter:  18 18:36:12  -185.600592c -7.20  -4.47c
iter:  19 18:38:52  -185.600652c -7.50c -4.56c

Converged after 19 iterations.

Dipole moment: (-29.906957, 1.991026, 0.017728) |e|*Ang

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

Kinetic:       -343.918473
Potential:      +69.509440
External:        +0.000000
XC:             +94.842135
Entropy (-ST):   -3.442710
Local:           -4.312399
--------------------------
Free energy:   -187.322007
Extrapolated:  -185.600652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46144    1.43687
  0   476     -0.44525    1.36910
  0   477     -0.42753    1.29022
  0   478     -0.42437    1.27567

  1   475     -0.39943    1.15697
  1   476     -0.38128    1.06742
  1   477     -0.36499    0.98610
  1   478     -0.34297    0.87662


Fermi level: -0.36777

No gap

Forces in eV/Ang:
  0 Au   -0.00039    0.00984   -0.00973
  1 Pd    0.00746    0.00629   -0.01697
  2 Pd    0.01573    0.00729   -0.01516
  3 Au   -0.02294   -0.00353    0.00925
  4 Pd   -0.01601   -0.01865    0.02199
  5 Pd   -0.01591   -0.00955   -0.02182
  6 Pd   -0.01068    0.00460    0.00350
  7 Au    0.01334    0.00366    0.00366
  8 Pd   -0.00730    0.00752   -0.01044
  9 Pd   -0.01266   -0.02908    0.02518
 10 Pd    0.00087   -0.00604   -0.01456
 11 Pd    0.00233   -0.02155    0.00326
 12 Pd    0.00842    0.00785    0.02828
 13 Pd   -0.00763   -0.01206    0.00784
 14 Au   -0.00316   -0.01786    0.01801
 15 Pd    0.00144   -0.00657    0.01168
 16 Pd   -0.01138   -0.00611    0.00828
 17 Pd   -0.01721    0.02041   -0.00821
 18 Pd   -0.02118   -0.00836    0.02005
 19 Pd    0.01439    0.01372    0.02300
 20 Pd    0.03688    0.01097    0.00818
 21 Pd   -0.00270    0.00510    0.01298
 22 Pd   -0.01653   -0.00710    0.00526
 23 Pd    0.00488    0.00107    0.01653
 24 Pd   -0.02628    0.01973    0.00556
 25 Pd    0.01535    0.01603    0.00824
 26 Pd    0.02473    0.02063    0.02275
 27 Au    0.01085   -0.00379   -0.01419
 28 Au    0.00563   -0.00245    0.00404
 29 Pd    0.02767   -0.00762    0.01893
 30 Pd    0.01731    0.00863   -0.00703
 31 Pd    0.00149   -0.00149    0.01890
 32 Au   -0.00177    0.00260   -0.02552
 33 Pd    0.00085   -0.02414   -0.03141
 34 Pd   -0.00357   -0.01374   -0.04344
 35 Au    0.00794    0.01252   -0.00095
 36 Pd    0.02482    0.02545    0.01164
 37 Pd   -0.01550   -0.01059   -0.04235
 38 Pd    0.00310   -0.00430    0.00761
 39 Au    0.01076   -0.00261    0.00362
 40 Pd    0.00599   -0.02050   -0.02425
 41 Pd    0.00788   -0.00575    0.01362
 42 Pd    0.00462   -0.00715   -0.01847
 43 Au    0.00417   -0.02716    0.00209
 44 Pd   -0.00352    0.00995    0.03216
 45 Pd    0.01228    0.01712    0.00022
 46 Au    0.00432    0.01086    0.01536
 47 Pd   -0.00506   -0.00389   -0.00369
 48 Pd    0.01270   -0.00760    0.02227
 49 Pd    0.00786    0.02035    0.00507
 50 Pd    0.01117   -0.00007    0.00468
 51 Au   -0.00427   -0.01428    0.00326
 52 Pd   -0.02814   -0.00215   -0.01069
 53 Au   -0.01039   -0.00596   -0.01460
 54 Pd   -0.00494   -0.01576    0.00143
 55 Pd    0.00651    0.01054    0.02108
 56 Pd    0.00220    0.02154    0.00745
 57 Pd    0.01087   -0.00663   -0.00096
 58 Au   -0.00392    0.03101    0.00997
 59 Pd   -0.02287    0.00327   -0.02350
 60 Pd   -0.00280   -0.00003   -0.01828
 61 Pd   -0.03216   -0.01324   -0.00358
 62 Pd   -0.01630    0.01317   -0.02130
 63 Pd   -0.00377    0.00765    0.02224

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.236    37.236   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    210.151   210.151   1.2% |
Hamiltonian:                                26.596     0.132   0.0% |
 Atomic:                                     7.002     5.284   0.0% |
  XC Correction:                             1.718     1.718   0.0% |
 Calculate atomic Hamiltonians:             14.438    14.438   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.961     4.961   0.0% |
LCAO initialization:                       199.576     0.385   0.0% |
 LCAO eigensolver:                           8.845     0.003   0.0% |
  Calculate projections:                     0.102     0.102   0.0% |
  DenseAtomicCorrection:                     0.113     0.113   0.0% |
  Distribute overlap matrix:                 0.454     0.454   0.0% |
  Orbital Layouts:                           1.148     1.148   0.0% |
  Potential matrix:                          6.932     6.932   0.0% |
  Sum over cells:                            0.092     0.092   0.0% |
 LCAO to grid:                             188.285   188.285   1.0% |
 Set positions (LCAO WFS):                   2.062     0.499   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.133     1.133   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.844     0.844   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               17564.063   985.308   5.4% |-|
 Davidson:                               14902.083  3032.045  16.7% |------|
  Apply H:                                1266.347  1244.288   6.9% |--|
   HMM T:                                   22.059    22.059   0.1% |
  Subspace diag:                          2404.071     0.038   0.0% |
   calc_h_matrix:                         1669.564   476.116   2.6% ||
    Apply H:                              1193.448  1169.525   6.5% |--|
     HMM T:                                 23.923    23.923   0.1% |
   diagonalize:                             48.955    48.955   0.3% |
   rotate_psi:                             685.515   685.515   3.8% |-|
  calc. matrices:                         5463.068  2949.307  16.3% |------|
   Apply H:                               2513.761  2468.668  13.6% |----|
    HMM T:                                  45.093    45.093   0.2% |
  diagonalize:                            1600.843  1600.843   8.8% |---|
  rotate_psi:                             1135.710  1135.710   6.3% |--|
 Density:                                 1066.870     0.007   0.0% |
  Atomic density matrices:                   2.674     2.674   0.0% |
  Mix:                                     419.580   419.580   2.3% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          644.472   644.466   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              553.350     2.596   0.0% |
  Atomic:                                   99.293    58.666   0.3% |
   XC Correction:                           40.627    40.627   0.2% |
  Calculate atomic Hamiltonians:           336.885   336.885   1.9% ||
  Communicate:                               0.098     0.098   0.0% |
  Poisson:                                   1.179     1.179   0.0% |
  XC 3D grid:                              113.299   113.299   0.6% |
 Orthonormalize:                            56.451     0.002   0.0% |
  calc_s_matrix:                             9.042     9.042   0.0% |
  inverse-cholesky:                          3.415     3.415   0.0% |
  projections:                              29.966    29.966   0.2% |
  rotate_psi_s:                             14.026    14.026   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      71.546    71.546   0.4% |
-------------------------------------------------------------------
Total:                                             18110.080 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 18:39:42 2023
