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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 12:51:11 2023
Arch:   x86_64
Pid:    38100
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.35 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:58:59  -234.640826
iter:   2 13:01:56  -219.247500  -1.33  -1.20
iter:   3 13:04:53  -240.334761  -1.26  -1.26
iter:   4 13:07:51  -201.978372  -1.13  -1.23
iter:   5 13:10:51  -195.120550  -0.77  -1.42
iter:   6 13:13:48  -186.652687  -1.91  -1.75
iter:   7 13:16:46  -183.961518  -2.31  -1.80
iter:   8 13:19:40  -182.571776  -2.10  -1.86
iter:   9 13:22:42  -186.150758  -2.10  -1.95
iter:  10 13:25:45  -181.464356  -2.64  -1.91
iter:  11 13:28:41  -181.417343  -3.12  -2.08
iter:  12 13:31:39  -181.341997c -3.03  -2.14
iter:  13 13:34:37  -181.250146c -3.15  -2.22
iter:  14 13:37:37  -181.169713c -3.42  -2.36
iter:  15 13:40:38  -181.543742c -3.39  -2.45
iter:  16 13:43:39  -181.105025c -3.56  -2.38
iter:  17 13:46:40  -181.019221  -3.52  -2.56
iter:  18 13:49:40  -180.968287c -3.96  -2.77
iter:  19 13:52:38  -180.957035c -4.11  -2.87
iter:  20 13:55:42  -180.949621c -4.68  -2.99
iter:  21 13:58:46  -180.953006c -4.36  -3.06
iter:  22 14:01:51  -180.962170c -4.68  -3.06
iter:  23 14:04:54  -180.944325c -4.48  -3.03
iter:  24 14:07:54  -180.943151c -5.12  -3.33
iter:  25 14:10:51  -180.942247c -5.44  -3.35
iter:  26 14:13:51  -180.942028c -5.71  -3.52
iter:  27 14:16:47  -180.941649c -5.64  -3.61
iter:  28 14:19:46  -180.942266c -5.60  -3.82
iter:  29 14:22:53  -180.941567c -6.42  -3.81
iter:  30 14:25:54  -180.941363c -6.40  -4.02c
iter:  31 14:29:50  -180.941632c -6.73  -4.13c
iter:  32 14:32:50  -180.941272c -6.75  -4.10c
iter:  33 14:35:46  -180.941190c -6.70  -4.26c
iter:  34 14:38:42  -180.941174c -7.22  -4.37c
iter:  35 14:41:38  -180.941165c -7.69c -4.41c

Converged after 35 iterations.

Dipole moment: (-27.967131, -0.176932, 0.039228) |e|*Ang

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

Kinetic:       -299.645397
Potential:      +33.492931
External:        +0.000000
XC:             +91.441819
Entropy (-ST):   -3.519240
Local:           -4.470899
--------------------------
Free energy:   -182.700785
Extrapolated:  -180.941165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51283    1.45163
  0   470     -0.49793    1.39039
  0   471     -0.49148    1.36271
  0   472     -0.46942    1.26334

  1   469     -0.45230    1.18205
  1   470     -0.44547    1.14883
  1   471     -0.42549    1.04999
  1   472     -0.41443    0.99472


Fermi level: -0.41548

No gap

Forces in eV/Ang:
  0 Pd   -0.03149    0.00760    0.04594
  1 Au    0.12357   -0.07508   -0.60747
  2 Pd    0.09078   -0.11520    0.09859
  3 Pd    0.03587   -0.01942   -0.07006
  4 Au   -0.09964    0.19752   -0.00558
  5 Pd   -0.17369   -0.13131   -0.24325
  6 Pd    0.10344    0.10618    0.00216
  7 Pd    0.00962   -0.32914    0.06924
  8 Au   -0.10564    0.21116    0.03250
  9 Pd    0.12202   -0.05528    0.29618
 10 Pd    0.08083    0.14107    0.13574
 11 Pd   -0.13851    0.11470    0.19371
 12 Pd    0.00606    0.02444   -0.06221
 13 Au   -0.09083    0.06048    0.24977
 14 Pd   -0.09693    0.04206   -0.07453
 15 Pd   -0.02103    0.04077    0.01955
 16 Au   -0.01072   -0.00357   -0.42352
 17 Pd    0.09101   -0.03319   -0.05352
 18 Pd    0.14099   -0.02092    0.10373
 19 Pd   -0.05923   -0.05153   -0.12420
 20 Pd    0.15457    0.10524   -0.08701
 21 Pd    0.15394    0.20621   -0.00259
 22 Pd   -0.07288   -0.08996   -0.04831
 23 Au    0.39680   -0.31621    0.18372
 24 Pd   -0.17812   -0.00124   -0.06625
 25 Pd   -0.18876   -0.11168   -0.19731
 26 Au    0.10184   -0.04109   -0.22808
 27 Pd    0.11362    0.03990    0.06286
 28 Au   -0.01539   -0.12772    0.62076
 29 Pd   -0.17405    0.06756    0.17065
 30 Pd    0.04542    0.08692   -0.03991
 31 Pd   -0.07995   -0.08194   -0.03763
 32 Pd    0.08621    0.03654   -0.16000
 33 Pd    0.02598    0.10973   -0.04962
 34 Pd   -0.21005   -0.04749   -0.07172
 35 Au   -0.06338    0.03738    0.02127
 36 Pd    0.05461   -0.16366    0.06198
 37 Pd    0.01595    0.11023   -0.14520
 38 Au    0.15132   -0.20052   -0.00449
 39 Pd    0.09790   -0.17580   -0.05356
 40 Au   -0.11079    0.05491    0.16721
 41 Pd   -0.07650   -0.24226    0.08163
 42 Pd    0.11612    0.02638    0.08766
 43 Pd   -0.14996   -0.18963   -0.02886
 44 Pd   -0.05286    0.05408    0.01575
 45 Pd    0.13697   -0.08190    0.07604
 46 Pd    0.14391   -0.07202    0.03632
 47 Pd    0.01431    0.01131    0.08091
 48 Pd    0.01486    0.02038    0.12852
 49 Pd   -0.07983    0.21865   -0.05737
 50 Pd   -0.14259   -0.05382    0.07528
 51 Pd   -0.05534    0.03567    0.05503
 52 Pd    0.00427    0.13874   -0.09459
 53 Pd   -0.03558   -0.19218   -0.09580
 54 Pd   -0.09629    0.22616   -0.11048
 55 Pd    0.10908   -0.04450   -0.22629
 56 Pd    0.07955    0.07018    0.05599
 57 Au   -0.31816   -0.14114   -0.17300
 58 Pd    0.03518    0.42622   -0.23213
 59 Pd    0.05232    0.08844   -0.04785
 60 Au    0.04900    0.07779    0.59415
 61 Pd    0.00445    0.02097   -0.04830
 62 Pd   -0.04456   -0.00524    0.09089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699123    0.000760   10.004594    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133393    2.449864    9.939253    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548879   -0.011520   10.009859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962151    2.455430    9.992994    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367366    3.296248   12.316274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941196    0.805993   12.292508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550145    3.287114   12.317048    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121998    0.786210   12.323757    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529237    1.659364   14.636915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970767    4.090092   14.663283    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385412    1.652355   14.647239    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782243    4.107090   14.653037    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215465    4.917188   16.944276    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787011    2.463420   16.975475    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948872    2.461578   16.943045    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537698    4.918821   10.001955    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957493    7.371759    9.957648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386430    4.911425    9.994648    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.810193    7.370024   10.010373    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208935    8.186087   12.304413    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.811551    5.744392   12.308131    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392723    8.211861   12.316574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951277    5.724872   12.312002    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.417009    6.521371   14.652037    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778282    9.010240   14.627040    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195982    6.541824   14.613934    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.643806    9.006255   14.610857    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388691    0.003990   16.956783    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632083    7.359345   17.012573    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.522395    0.006756   16.967563    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800636    7.380808   16.946507    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369334   -0.008194    9.996237    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804715    2.461026    9.984000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867341    0.010973    9.995038    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262502    2.452623    9.992828    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.695933    3.280234   12.318959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288968    0.802758   12.323030    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216453    3.287519   12.302313    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.811226    0.799072   12.316383    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224648    1.620668   14.628309    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.622543    4.101111   14.650386    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694622    1.614023   14.641828    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132648    4.098259   14.642431    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524804    4.895781   16.947611    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115750    2.462780   16.952073    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.715969    4.906554   16.958102    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297898    2.450170   16.954129    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216289    4.915875   10.008091    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635109    7.374154   10.012852    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.694289    4.936609    9.994263    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.106778    7.366735   10.007528    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534267    8.194807   12.322335    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121464    5.747743   12.307373    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048829    8.172022   12.307252    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623993    5.756484   12.305784    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063295    6.548542   14.611036    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.479107    9.017382   14.639264    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.507985    6.538878   14.616365    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962083    9.052986   14.610452    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707503    0.008844   16.945713    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.963465    7.379895   17.009912    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865188    0.002097   16.945668    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116580    7.371592   16.959587    ( 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 14:46:00  -184.934030  -1.80
iter:   2 14:49:01  -198.262831  -1.71  -2.04
iter:   3 14:52:01  -183.305287  -2.14  -1.74
iter:   4 14:55:02  -181.705570  -2.88  -2.20
iter:   5 14:58:03  -181.330486  -3.26  -2.45
iter:   6 15:01:08  -181.215878  -3.73  -2.62
iter:   7 15:04:18  -181.172702c -3.78  -2.76
iter:   8 15:07:25  -181.151376c -3.93  -2.87
iter:   9 15:10:34  -181.143723c -4.14  -3.01
iter:  10 15:13:36  -181.143230c -4.58  -3.15
iter:  11 15:16:35  -181.157872c -4.87  -3.20
iter:  12 15:19:37  -181.140134c -5.15  -3.08
iter:  13 15:22:37  -181.139465c -5.31  -3.28
iter:  14 15:25:39  -181.138183c -5.24  -3.39
iter:  15 15:28:42  -181.137919c -5.43  -3.48
iter:  16 15:31:48  -181.137898c -5.87  -3.57
iter:  17 15:34:52  -181.141960c -5.65  -3.60
iter:  18 15:37:55  -181.137619c -5.74  -3.44
iter:  19 15:41:00  -181.137630c -5.71  -3.62
iter:  20 15:44:02  -181.137207c -6.09  -3.87
iter:  21 15:47:06  -181.137249c -6.42  -3.95
iter:  22 15:50:06  -181.137277c -6.70  -4.01c
iter:  23 15:53:16  -181.138232c -6.25  -4.06c
iter:  24 15:56:32  -181.137162c -6.54  -3.86
iter:  25 15:59:41  -181.137391c -6.78  -4.08c
iter:  26 16:02:46  -181.137341c -7.15  -4.26c
iter:  27 16:05:46  -181.137414c -7.43c -4.30c

Converged after 27 iterations.

Dipole moment: (-30.380746, -1.636256, 0.033050) |e|*Ang

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

Kinetic:       -315.660760
Potential:      +47.622790
External:        +0.000000
XC:             +93.099381
Entropy (-ST):   -3.522970
Local:           -4.437340
--------------------------
Free energy:   -182.898899
Extrapolated:  -181.137414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52103    1.47036
  0   470     -0.50068    1.38743
  0   471     -0.49429    1.35993
  0   472     -0.46811    1.24108

  1   469     -0.45500    1.17843
  1   470     -0.44960    1.15221
  1   471     -0.43374    1.07397
  1   472     -0.41668    0.98876


Fermi level: -0.41892

No gap

Forces in eV/Ang:
  0 Pd   -0.00464    0.02232    0.00317
  1 Au   -0.01327   -0.01605   -0.22847
  2 Pd    0.01337   -0.06227   -0.01183
  3 Pd    0.04772   -0.00375   -0.05857
  4 Au    0.07034   -0.05577    0.01515
  5 Pd    0.00368    0.00389   -0.06262
  6 Pd   -0.09089   -0.01255   -0.07451
  7 Pd    0.01113    0.04103   -0.05378
  8 Au   -0.00682   -0.04967   -0.03424
  9 Pd    0.07637    0.05685    0.19003
 10 Pd    0.04812    0.04090   -0.01349
 11 Pd    0.00205   -0.12642    0.11857
 12 Pd   -0.00310    0.01190    0.01081
 13 Au    0.01585    0.05392    0.15174
 14 Pd   -0.05758   -0.00450    0.02254
 15 Pd   -0.02432    0.00849   -0.01416
 16 Au   -0.00058    0.01155   -0.17864
 17 Pd    0.05323    0.01201   -0.04715
 18 Pd    0.03553   -0.01029    0.02274
 19 Pd   -0.01065   -0.02510   -0.00320
 20 Pd   -0.01670    0.03323   -0.07037
 21 Pd   -0.04480   -0.10182   -0.03345
 22 Pd    0.03965    0.12808   -0.00381
 23 Au   -0.24759    0.02472    0.15722
 24 Pd    0.03458   -0.03006    0.02949
 25 Pd    0.12766    0.06899   -0.00179
 26 Au   -0.04028   -0.04649    0.09204
 27 Pd   -0.01823   -0.01758    0.00714
 28 Au    0.00588   -0.00437    0.19690
 29 Pd   -0.02885    0.00369   -0.00418
 30 Pd    0.05540    0.08097    0.00560
 31 Pd    0.00319   -0.03081   -0.02670
 32 Pd   -0.01087   -0.00498   -0.04968
 33 Pd    0.00222    0.00747   -0.05276
 34 Pd   -0.01658   -0.01090   -0.02405
 35 Au    0.08002   -0.03925   -0.08167
 36 Pd    0.05360    0.02833   -0.07987
 37 Pd   -0.04263    0.02691    0.00584
 38 Au   -0.09512    0.05817   -0.04095
 39 Pd   -0.02916    0.09059    0.01770
 40 Au   -0.00757   -0.02695    0.00498
 41 Pd    0.00392    0.04961   -0.00633
 42 Pd   -0.06704   -0.05598   -0.03532
 43 Pd   -0.06142   -0.02808    0.01934
 44 Pd   -0.05182    0.01104    0.05315
 45 Pd    0.05534   -0.01198    0.04353
 46 Pd    0.03354   -0.03964    0.03413
 47 Pd    0.02263    0.01259   -0.00545
 48 Pd   -0.00487    0.01853   -0.00141
 49 Pd   -0.03940    0.03218   -0.01915
 50 Pd   -0.02452    0.02017    0.01102
 51 Pd    0.08486   -0.06628   -0.07929
 52 Pd   -0.04347   -0.03090   -0.13031
 53 Pd   -0.00349   -0.02456   -0.04380
 54 Pd   -0.01385    0.03049   -0.01065
 55 Pd   -0.13135    0.00046    0.02059
 56 Pd    0.00817    0.00383    0.06181
 57 Au    0.24024    0.09026    0.12228
 58 Pd    0.01164   -0.17237    0.02532
 59 Pd    0.00523    0.01927    0.00790
 60 Au   -0.03374    0.03439    0.10434
 61 Pd    0.03199    0.01390   -0.01769
 62 Pd   -0.00495   -0.02862    0.02713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698030    0.003225   10.005814    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134411    2.446743    9.903756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552027   -0.020218   10.010542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967801    2.454664    9.985555    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372737    3.294286   12.317739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938211    0.803851   12.281291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542714    3.287870   12.309354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123341    0.784089   12.319515    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526481    1.658301   14.633991    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981061    4.094923   14.688754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391975    1.659336   14.648470    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779770    4.096189   14.669103    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215260    4.918897   16.944193    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786895    2.470190   16.996071    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941015    2.461926   16.943940    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534766    4.920493   10.000864    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957226    7.372889    9.930892    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.393721    4.912029    9.988715    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.816615    7.368550   10.014744    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206681    8.182483   12.301673    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.812814    5.749881   12.299139    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.391056    8.205287   12.313051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953980    5.736426   12.310670    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.398996    6.517808   14.671922    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778418    9.007095   14.628817    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205577    6.546822   14.609924    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.641599    9.000632   14.615992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389001    0.002938   16.958743    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632395    7.356415   17.045050    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.516026    0.008449   16.970437    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807268    7.390899   16.946315    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368116   -0.012981    9.992735    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805258    2.461218    9.975740    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868076    0.013876    9.988599    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.256709    2.450571    9.988941    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.703012    3.276883   12.310892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295592    0.802527   12.315940    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212337    3.292450   12.300104    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.804285    0.801224   12.312044    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223518    1.626665   14.629108    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.619610    4.099377   14.654145    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693546    1.614477   14.642753    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127939    4.092958   14.640463    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515521    4.889190   16.949060    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109346    2.464974   16.957897    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.724370    4.903723   16.964095    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304170    2.444658   16.958376    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218916    4.917402   10.009094    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634891    7.376473   10.015196    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688651    4.944188    9.991163    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.101467    7.367785   10.010131    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542005    8.188617   12.315170    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117034    5.747224   12.292010    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047777    8.165748   12.300848    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620689    5.764034   12.302536    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051772    6.547727   14.608787    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481497    9.019140   14.646767    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.526760    6.545513   14.625707    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963973    9.043353   14.608581    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709060    0.012559   16.945606    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.960912    7.384974   17.032263    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868595    0.003946   16.942895    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115202    7.368519   16.964166    ( 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 16:10:12  -182.231289  -2.42
iter:   2 16:13:13  -182.615191  -2.50  -2.30
iter:   3 16:16:14  -182.780992  -2.79  -2.27
iter:   4 16:19:16  -181.215407  -3.51  -2.22
iter:   5 16:22:18  -181.198954  -4.30  -3.01
iter:   6 16:25:21  -181.193166c -4.44  -3.08
iter:   7 16:28:26  -181.188039c -4.93  -3.17
iter:   8 16:31:34  -181.185344c -4.74  -3.29
iter:   9 16:34:40  -181.184856c -5.17  -3.45
iter:  10 16:37:41  -181.186526c -5.64  -3.48
iter:  11 16:40:44  -181.183986c -5.85  -3.46
iter:  12 16:43:47  -181.184220c -5.90  -3.61
iter:  13 16:46:51  -181.183650c -5.63  -3.73
iter:  14 16:49:56  -181.183914c -6.26  -3.85
iter:  15 16:53:02  -181.183676c -6.60  -3.94
iter:  16 16:56:05  -181.184419c -6.46  -3.94
iter:  17 16:59:10  -181.183503c -6.43  -3.86
iter:  18 17:02:13  -181.183560c -6.40  -4.11c
iter:  19 17:05:15  -181.183456c -6.99  -4.30c
iter:  20 17:08:16  -181.183553c -7.12  -4.40c
iter:  21 17:11:16  -181.183461c -7.43c -4.48c

Converged after 21 iterations.

Dipole moment: (-29.932442, -1.897813, 0.030710) |e|*Ang

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

Kinetic:       -320.204422
Potential:      +51.299488
External:        +0.000000
XC:             +93.990633
Entropy (-ST):   -3.524351
Local:           -4.506985
--------------------------
Free energy:   -182.945637
Extrapolated:  -181.183461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52718    1.47674
  0   470     -0.50391    1.38202
  0   471     -0.49811    1.35695
  0   472     -0.47194    1.23793

  1   469     -0.45908    1.17639
  1   470     -0.45341    1.14880
  1   471     -0.43910    1.07821
  1   472     -0.42116    0.98865


Fermi level: -0.42343

No gap

Forces in eV/Ang:
  0 Pd    0.01126    0.00556   -0.02466
  1 Au   -0.01693    0.00167   -0.12148
  2 Pd   -0.02015   -0.00451   -0.05500
  3 Pd    0.02135    0.01109   -0.02916
  4 Au   -0.03531    0.01690    0.01824
  5 Pd    0.02657    0.02895    0.03771
  6 Pd   -0.00028   -0.00936   -0.05475
  7 Pd    0.00834    0.07151   -0.06743
  8 Au    0.05292   -0.04283   -0.04190
  9 Pd   -0.00783    0.00169    0.03872
 10 Pd   -0.01992   -0.04729    0.00694
 11 Pd    0.02821    0.00305    0.03901
 12 Pd    0.01956    0.02532    0.02603
 13 Au    0.01418   -0.00684    0.11305
 14 Pd   -0.02813   -0.05108    0.04230
 15 Pd    0.00479   -0.01101   -0.02725
 16 Au    0.00901    0.00115   -0.11232
 17 Pd    0.00426    0.01148   -0.02356
 18 Pd   -0.02580    0.00708   -0.04685
 19 Pd   -0.00273    0.03579    0.05856
 20 Pd   -0.08424   -0.02313    0.08505
 21 Pd   -0.04883   -0.09894   -0.01815
 22 Pd    0.04239    0.02660   -0.01448
 23 Au   -0.00093    0.02479    0.08099
 24 Pd    0.02110   -0.03541    0.00007
 25 Pd   -0.00531    0.01629    0.06555
 26 Au    0.00058    0.02795    0.08884
 27 Pd   -0.03683   -0.00317   -0.00229
 28 Au    0.01951    0.01496    0.09713
 29 Pd    0.02891    0.00516   -0.01581
 30 Pd    0.03596    0.04614    0.01212
 31 Pd    0.02697    0.00140   -0.04805
 32 Pd   -0.02246   -0.01304   -0.03287
 33 Pd   -0.01526   -0.01589   -0.03546
 34 Pd    0.03256    0.01822   -0.02091
 35 Au    0.01024   -0.02184   -0.08969
 36 Pd   -0.02441    0.03746   -0.02782
 37 Pd    0.00917    0.00428    0.03466
 38 Au   -0.01558   -0.00424   -0.01170
 39 Pd   -0.01982    0.03883    0.00599
 40 Au    0.02269   -0.02058   -0.04249
 41 Pd   -0.00481    0.03820   -0.04377
 42 Pd   -0.02325    0.03753   -0.06901
 43 Pd   -0.02946    0.02874    0.04227
 44 Pd   -0.01910   -0.01969    0.04624
 45 Pd   -0.01870    0.01609    0.02081
 46 Pd   -0.01753   -0.00117    0.03642
 47 Pd    0.02419   -0.01163   -0.04711
 48 Pd   -0.00434    0.01129   -0.07513
 49 Pd   -0.02314   -0.04567   -0.04346
 50 Pd    0.02930    0.03925   -0.05056
 51 Pd    0.03479   -0.00829   -0.06471
 52 Pd    0.01890   -0.03050    0.04136
 53 Pd    0.02910    0.06253    0.05220
 54 Pd    0.01277   -0.09002    0.03043
 55 Pd    0.00957   -0.00323    0.07556
 56 Pd   -0.01359   -0.02471   -0.01037
 57 Au   -0.01203    0.01231    0.05529
 58 Pd    0.00750   -0.10334    0.03993
 59 Pd   -0.01033   -0.01349    0.01695
 60 Au   -0.02634    0.03137    0.09597
 61 Pd    0.00889    0.02169   -0.00595
 62 Pd   -0.00290   -0.01979    0.00205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698807    0.005089   10.003436    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133520    2.445057    9.867884    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551408   -0.025445   10.004318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973338    2.455648    9.977963    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.369725    3.297074   12.320738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939148    0.805776   12.279592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540173    3.287735   12.298806    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125093    0.790193   12.309293    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531474    1.653726   14.627437    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985413    4.096859   14.707117    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392807    1.657187   14.650899    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781401    4.092650   14.682654    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217786    4.923151   16.947130    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788055    2.472687   17.021743    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.933182    2.455664   16.949357    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533962    4.920070    9.996944    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958216    7.373508    9.901371    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398125    4.913564    9.982637    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.817046    7.368686   10.011242    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204910    8.185242   12.307280    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803402    5.749999   12.305764    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385016    8.190889   12.309106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960210    5.744327   12.307835    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.393857    6.517231   14.692591    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779970    9.001054   14.629126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207713    6.550344   14.615368    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.641444    9.001553   14.628276    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385112    0.002349   16.959752    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.634986    7.356182   17.076496    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.515788    0.010354   16.970846    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815224    7.402006   16.947538    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370553   -0.015482    9.984614    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803163    2.459850    9.966653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866578    0.013846    9.980762    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.256943    2.451728    9.983975    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.706998    3.272815   12.295723    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295671    0.806172   12.309628    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211858    3.295963   12.302650    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.800292    0.800163   12.308576    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221123    1.633126   14.629860    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.620512    4.096309   14.651405    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691892    1.617953   14.637989    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123660    4.095766   14.631160    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506506    4.888721   16.955044    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.103653    2.463733   16.966637    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.726572    4.904010   16.970000    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305643    2.441574   16.965285    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223348    4.916621   10.003921    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634331    7.379118   10.007268    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682568    4.943073    9.983679    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.101970    7.373018   10.005163    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549564    8.185078   12.303924    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117613    5.743986   12.290050    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050887    8.169842   12.304222    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620229    5.757127   12.304321    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048778    6.546624   14.616109    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481328    9.017165   14.649087    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.531094    6.549015   14.635815    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966040    9.028624   14.611340    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708759    0.013046   16.947442    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.956685    7.391880   17.058938    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871287    0.007758   16.940552    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113896    7.364535   16.967093    ( 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 17:15:41  -181.987671  -2.53
iter:   2 17:18:43  -181.511619  -2.62  -2.33
iter:   3 17:21:44  -181.511214  -3.54  -2.65
iter:   4 17:24:46  -181.229184c -4.02  -2.55
iter:   5 17:27:47  -181.218619c -4.64  -3.02
iter:   6 17:30:48  -181.212915c -4.48  -3.18
iter:   7 17:33:49  -181.211846c -4.93  -3.36
iter:   8 17:36:53  -181.210882c -5.32  -3.46
iter:   9 17:39:56  -181.212331c -5.73  -3.52
iter:  10 17:43:03  -181.213251c -5.60  -3.53
iter:  11 17:46:05  -181.210518c -5.49  -3.42
iter:  12 17:49:10  -181.210454c -5.91  -3.76
iter:  13 17:52:15  -181.210384c -6.36  -3.89
iter:  14 17:55:18  -181.210189c -6.47  -3.95
iter:  15 17:58:20  -181.210686c -6.22  -4.06c
iter:  16 18:01:21  -181.210129c -6.37  -3.99
iter:  17 18:04:25  -181.210026c -6.79  -3.97
iter:  18 18:07:30  -181.210014c -7.09  -4.33c
iter:  19 18:10:30  -181.209984c -7.37  -4.43c
iter:  20 18:13:35  -181.209938c -7.34  -4.49c
iter:  21 18:16:41  -181.209985c -7.58c -4.58c

Converged after 21 iterations.

Dipole moment: (-29.851477, -2.101604, 0.031430) |e|*Ang

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

Kinetic:       -326.436706
Potential:      +56.416650
External:        +0.000000
XC:             +95.085765
Entropy (-ST):   -3.520004
Local:           -4.515693
--------------------------
Free energy:   -182.969987
Extrapolated:  -181.209985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53138    1.47634
  0   470     -0.50762    1.37945
  0   471     -0.50247    1.35718
  0   472     -0.47671    1.24007

  1   469     -0.46288    1.17392
  1   470     -0.45654    1.14301
  1   471     -0.44323    1.07730
  1   472     -0.42512    0.98692


Fermi level: -0.42774

No gap

Forces in eV/Ang:
  0 Pd    0.00134   -0.01219   -0.02618
  1 Au    0.00884    0.01062   -0.04848
  2 Pd   -0.01054    0.02891   -0.03729
  3 Pd   -0.00854    0.00235   -0.01194
  4 Au   -0.02530    0.00961    0.01349
  5 Pd    0.02845    0.00896    0.01308
  6 Pd    0.03399    0.00107   -0.03782
  7 Pd   -0.01430    0.01371   -0.04737
  8 Au   -0.01786    0.03132   -0.00794
  9 Pd   -0.04754   -0.01699   -0.03406
 10 Pd    0.00469   -0.01746    0.03721
 11 Pd    0.00958    0.02630    0.01389
 12 Pd    0.03044    0.01136    0.02446
 13 Au   -0.00670   -0.02765    0.03157
 14 Pd   -0.00459   -0.04325    0.03495
 15 Pd    0.00851   -0.00285   -0.02654
 16 Au    0.00841   -0.00645   -0.04931
 17 Pd   -0.00612    0.00610    0.00094
 18 Pd   -0.02516   -0.00212   -0.02158
 19 Pd    0.01738    0.00852    0.01972
 20 Pd   -0.00900   -0.02650    0.06992
 21 Pd   -0.00842    0.00390   -0.01845
 22 Pd   -0.01511   -0.02628    0.00081
 23 Au    0.04312   -0.00387    0.04601
 24 Pd   -0.01497    0.03074   -0.04061
 25 Pd   -0.01228   -0.01919    0.06196
 26 Au    0.01442   -0.01479    0.03882
 27 Pd   -0.00325    0.00715    0.02031
 28 Au    0.01977    0.02180    0.02460
 29 Pd    0.02468    0.00888   -0.00338
 30 Pd    0.01205    0.01699    0.04720
 31 Pd    0.00802    0.01729   -0.02690
 32 Pd   -0.00668   -0.00120    0.01665
 33 Pd    0.00031   -0.00552   -0.02315
 34 Pd    0.01535    0.00512   -0.03383
 35 Au   -0.00163   -0.00808   -0.06502
 36 Pd   -0.04026   -0.01517    0.01361
 37 Pd   -0.02253   -0.01835   -0.00556
 38 Au    0.03161    0.01493   -0.00796
 39 Pd   -0.01433   -0.03005    0.01383
 40 Au    0.03016    0.00018   -0.00428
 41 Pd    0.01688   -0.01545   -0.03245
 42 Pd    0.02938   -0.00011   -0.01985
 43 Pd   -0.00754    0.02288    0.03181
 44 Pd    0.00678   -0.01739   -0.03482
 45 Pd   -0.05268    0.00085   -0.00651
 46 Pd   -0.03037    0.03059    0.00239
 47 Pd   -0.01276   -0.00439   -0.00911
 48 Pd    0.00233   -0.00465   -0.00540
 49 Pd    0.01721   -0.02687   -0.03429
 50 Pd    0.02428    0.00044   -0.03428
 51 Pd   -0.00316    0.00859   -0.02845
 52 Pd    0.02351    0.01665    0.04140
 53 Pd   -0.00629    0.00979    0.03775
 54 Pd    0.00651   -0.01917    0.00539
 55 Pd    0.01903    0.01074    0.05790
 56 Pd    0.01140   -0.01167   -0.03668
 57 Au   -0.04662   -0.02585   -0.00929
 58 Pd   -0.00074    0.00810    0.00870
 59 Pd   -0.00455   -0.00954   -0.00698
 60 Au   -0.01018    0.00858    0.05211
 61 Pd   -0.01999    0.01515   -0.00910
 62 Pd   -0.00688    0.01509    0.01580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698940    0.004441    9.999688    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134572    2.445469    9.846301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550493   -0.024620    9.998081    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974666    2.456020    9.973117    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367090    3.298252   12.323512    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942636    0.807048   12.278676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542271    3.287888   12.289756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123884    0.793251   12.299762    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529702    1.656357   14.624253    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982298    4.096215   14.712092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395014    1.655844   14.656450    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782624    4.092706   14.690877    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222297    4.925936   16.951053    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787510    2.471062   17.035903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929192    2.448625   16.955443    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534263    4.919935    9.992317    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959492    7.373056    9.882836    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399835    4.914881    9.980146    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.815121    7.368123   10.008509    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206374    8.186202   12.310625    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800268    5.747658   12.314471    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382018    8.186509   12.305009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960281    5.745342   12.307080    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.393800    6.516170   14.707489    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778585    9.003077   14.624325    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208995    6.549863   14.624049    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.642679    8.998562   14.637529    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383768    0.002873   16.963023    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.638248    7.358494   17.093258    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517747    0.012244   16.970937    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.820008    7.408870   16.954037    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371961   -0.014741    9.978544    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801844    2.459394    9.965178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866429    0.013641    9.974590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.257950    2.452243    9.977630    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.709352    3.270049   12.281972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291829    0.805114   12.308346    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207816    3.295300   12.302143    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.801813    0.802646   12.305781    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218330    1.632161   14.632098    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.624151    4.095199   14.650901    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693608    1.617075   14.632784    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125380    4.095111   14.625959    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.501608    4.890360   16.960909    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.101905    2.461606   16.965259    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721859    4.903636   16.971706    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.303217    2.443764   16.968031    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223213    4.916209   10.001724    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634448    7.379586   10.005211    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682322    4.940754    9.976889    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104242    7.374521   10.000065    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552635    8.183976   12.296014    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119817    5.745187   12.291676    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050535    8.170821   12.308584    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620349    5.754550   12.304812    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047857    6.547670   14.625104    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483246    9.015513   14.646405    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.530592    6.548064   14.639146    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966782    9.023751   14.612947    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708386    0.012637   16.946955    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.953777    7.395582   17.076001    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870011    0.010983   16.938266    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112445    7.364962   16.970751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:21:32  -181.697536  -2.88
iter:   2 18:24:49  -183.499408  -2.75  -2.46
iter:   3 18:28:06  -181.510745  -3.00  -2.17
iter:   4 18:31:24  -181.233234  -3.97  -2.60
iter:   5 18:34:42  -181.226767c -4.62  -3.21
iter:   6 18:37:57  -181.223647c -4.99  -3.30
iter:   7 18:41:11  -181.222148c -5.05  -3.39
iter:   8 18:44:29  -181.220742c -5.33  -3.56
iter:   9 18:47:46  -181.220777c -6.09  -3.70
iter:  10 18:51:05  -181.220240c -6.16  -3.76
iter:  11 18:54:20  -181.220967c -5.76  -3.81
iter:  12 18:57:38  -181.220123c -6.23  -3.94
iter:  13 19:00:56  -181.220153c -6.54  -3.98
iter:  14 19:04:12  -181.220131c -6.92  -4.22c
iter:  15 19:07:30  -181.220073c -6.80  -4.33c
iter:  16 19:10:48  -181.219892c -7.13  -4.39c
iter:  17 19:14:04  -181.219953c -7.35  -4.57c
iter:  18 19:17:28  -181.219868c -7.61c -4.62c

Converged after 18 iterations.

Dipole moment: (-30.444240, -2.472371, 0.030211) |e|*Ang

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

Kinetic:       -330.745431
Potential:      +60.011571
External:        +0.000000
XC:             +95.800447
Entropy (-ST):   -3.516920
Local:           -4.527995
--------------------------
Free energy:   -182.978328
Extrapolated:  -181.219868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53325    1.47368
  0   470     -0.51031    1.38001
  0   471     -0.50552    1.35936
  0   472     -0.47961    1.24173

  1   469     -0.46482    1.17094
  1   470     -0.45855    1.14037
  1   471     -0.44517    1.07425
  1   472     -0.42732    0.98512


Fermi level: -0.43029

No gap

Forces in eV/Ang:
  0 Pd   -0.00358   -0.00807   -0.01712
  1 Au    0.01239    0.00603   -0.00592
  2 Pd    0.00096    0.02146   -0.00869
  3 Pd   -0.01042    0.00224   -0.00025
  4 Au   -0.01430    0.00517    0.01613
  5 Pd    0.01025   -0.01351    0.02151
  6 Pd    0.01292   -0.00439   -0.02538
  7 Pd   -0.00121   -0.00492   -0.03594
  8 Au    0.00924    0.00341   -0.01872
  9 Pd   -0.02976   -0.01892   -0.03690
 10 Pd   -0.00572   -0.00319    0.03047
 11 Pd    0.00091    0.00842    0.01299
 12 Pd    0.01561   -0.00052    0.02359
 13 Au   -0.00898   -0.00888   -0.01194
 14 Pd    0.00116   -0.01120    0.01488
 15 Pd    0.00969    0.00651   -0.01379
 16 Au    0.00217   -0.01069    0.00484
 17 Pd   -0.01038   -0.00135    0.02534
 18 Pd   -0.00397   -0.00583    0.01134
 19 Pd    0.00975   -0.00117    0.00096
 20 Pd    0.01410   -0.00041    0.04854
 21 Pd    0.00733    0.01640   -0.00417
 22 Pd   -0.01502   -0.01662    0.00555
 23 Au    0.03065   -0.00009    0.01415
 24 Pd   -0.00760    0.01815   -0.03221
 25 Pd   -0.01523   -0.01318    0.04128
 26 Au   -0.00237    0.01184   -0.00508
 27 Pd    0.01841    0.00488    0.02649
 28 Au    0.00499    0.01628   -0.00033
 29 Pd    0.00427    0.00563   -0.00333
 30 Pd   -0.00068    0.00861    0.04291
 31 Pd   -0.00138    0.00774    0.00156
 32 Pd   -0.00050    0.00951    0.02198
 33 Pd    0.00620   -0.00292   -0.00975
 34 Pd   -0.00020   -0.00571   -0.02613
 35 Au   -0.01442    0.00756   -0.00986
 36 Pd   -0.01853   -0.01350    0.01499
 37 Pd    0.01026   -0.01159    0.00451
 38 Au    0.01526   -0.01044    0.00285
 39 Pd    0.00639   -0.01885    0.01346
 40 Au    0.01947   -0.01751   -0.03275
 41 Pd   -0.01464   -0.00889   -0.02848
 42 Pd    0.01125    0.00405   -0.00871
 43 Pd   -0.00152    0.00885    0.01275
 44 Pd    0.00289   -0.00148   -0.04406
 45 Pd   -0.02634   -0.00575   -0.00884
 46 Pd   -0.02070    0.01762   -0.01582
 47 Pd   -0.01882    0.00475    0.01483
 48 Pd    0.00511   -0.00730    0.02780
 49 Pd    0.02584    0.00236   -0.01559
 50 Pd    0.00512   -0.01315   -0.00503
 51 Pd   -0.01567    0.00492   -0.00806
 52 Pd   -0.00237    0.01805    0.01944
 53 Pd   -0.00193   -0.00208    0.01185
 54 Pd    0.01206   -0.00313    0.00852
 55 Pd    0.02435   -0.00202    0.02482
 56 Pd    0.01121   -0.00701   -0.03288
 57 Au   -0.02842   -0.01332   -0.01059
 58 Pd   -0.00639    0.02176   -0.00074
 59 Pd   -0.00817    0.00234   -0.01693
 60 Au   -0.00605    0.00128    0.00743
 61 Pd   -0.01510   -0.00091   -0.00354
 62 Pd    0.00461    0.02282    0.01316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698517    0.003396    9.996271    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136259    2.446307    9.837701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550360   -0.021988    9.994868    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974092    2.456453    9.971219    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364984    3.298719   12.326656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945194    0.805778   12.281151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543689    3.287103   12.283035    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123546    0.794275   12.291559    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530777    1.656709   14.620347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978010    4.094017   14.710038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395081    1.655119   14.661864    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783299    4.092677   14.695895    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225645    4.926791   16.955544    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786408    2.469850   17.039649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.927734    2.444984   16.959485    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535482    4.920790    9.988978    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.960159    7.371589    9.876870    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399298    4.915216    9.982470    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814196    7.367135   10.009279    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208008    8.186266   12.311940    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800744    5.747130   12.323165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381521    8.186111   12.303006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958854    5.744666   12.307571    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.395501    6.516421   14.714925    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777715    9.005631   14.619001    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208478    6.548707   14.632333    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.642247    8.999163   14.640593    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385532    0.003476   16.967497    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.639919    7.361421   17.099362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518815    0.013514   16.970286    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.821782    7.412701   16.961697    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372340   -0.013716    9.976759    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801181    2.460448    9.967297    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867170    0.013113    9.971063    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.258316    2.451611    9.972162    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.708789    3.269896   12.275930    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288647    0.803534   12.309177    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207840    3.293743   12.302941    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.803263    0.802475   12.305035    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218075    1.630450   14.634732    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.627850    4.092143   14.646027    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.692098    1.616415   14.627239    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126568    4.095161   14.622734    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.499544    4.891989   16.964546    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.101326    2.460833   16.959576    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717380    4.902774   16.971379    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.299898    2.446412   16.967030    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220917    4.916803   10.002866    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635103    7.378917   10.008035    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685373    4.940422    9.972676    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105528    7.373510    9.997886    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552243    8.183708   12.291830    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119752    5.747451   12.293832    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050313    8.170986   12.311234    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622025    5.753165   12.306222    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049750    6.547675   14.631484    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.485228    9.014004   14.641697    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.528876    6.546960   14.640024    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966218    9.023169   14.613818    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707138    0.012909   16.944697    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.951745    7.397117   17.082418    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867950    0.011899   16.937039    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112674    7.367841   16.973684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:22:20  -181.314729  -3.31
iter:   2 19:25:35  -181.686537  -3.44  -2.85
iter:   3 19:28:50  -181.286564c -3.72  -2.46
iter:   4 19:32:06  -181.227546c -4.63  -2.94
iter:   5 19:35:20  -181.227127c -5.26  -3.51
iter:   6 19:38:38  -181.225667c -5.44  -3.59
iter:   7 19:41:52  -181.225173c -5.46  -3.69
iter:   8 19:45:07  -181.225134c -6.01  -3.88
iter:   9 19:48:25  -181.224934c -6.33  -3.94
iter:  10 19:51:41  -181.226515c -6.12  -4.02c
iter:  11 19:54:54  -181.225010c -6.28  -3.75
iter:  12 19:58:11  -181.224861c -6.85  -4.24c
iter:  13 20:01:32  -181.224943c -7.13  -4.36c
iter:  14 20:04:49  -181.224890c -7.35  -4.38c
iter:  15 20:08:08  -181.224825c -7.43c -4.45c

Converged after 15 iterations.

Dipole moment: (-31.251336, -2.783752, 0.030675) |e|*Ang

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

Kinetic:       -332.508064
Potential:      +61.500988
External:        +0.000000
XC:             +96.068529
Entropy (-ST):   -3.514638
Local:           -4.528957
--------------------------
Free energy:   -182.982144
Extrapolated:  -181.224825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53355    1.47110
  0   470     -0.51142    1.38065
  0   471     -0.50706    1.36186
  0   472     -0.48098    1.24363

  1   469     -0.46551    1.16961
  1   470     -0.45985    1.14202
  1   471     -0.44512    1.06918
  1   472     -0.42830    0.98523


Fermi level: -0.43126

No gap

Forces in eV/Ang:
  0 Pd   -0.00375   -0.00442   -0.00399
  1 Au   -0.00403    0.00258    0.01461
  2 Pd    0.01166   -0.00206    0.00723
  3 Pd    0.00474   -0.00478    0.00638
  4 Au    0.01607   -0.00580    0.01132
  5 Pd    0.00357   -0.01777   -0.00685
  6 Pd   -0.02025   -0.00446   -0.01078
  7 Pd   -0.00201   -0.00517   -0.01713
  8 Au   -0.01080    0.00008   -0.01056
  9 Pd   -0.00606    0.00234   -0.01454
 10 Pd    0.00720    0.00230    0.00969
 11 Pd   -0.00058   -0.00072    0.00553
 12 Pd    0.01051   -0.00806   -0.00044
 13 Au   -0.00601    0.01152   -0.01867
 14 Pd   -0.00787    0.01612   -0.00486
 15 Pd    0.00427    0.00948   -0.00218
 16 Au    0.00507   -0.00330    0.02720
 17 Pd    0.00287   -0.00007    0.03089
 18 Pd    0.00950   -0.00859    0.02304
 19 Pd    0.00148   -0.01162   -0.00480
 20 Pd    0.01709    0.00886    0.01739
 21 Pd    0.00485    0.00769    0.00414
 22 Pd   -0.00069    0.00750    0.01267
 23 Au    0.00066    0.00011   -0.00154
 24 Pd   -0.00324   -0.00216   -0.00522
 25 Pd    0.00891   -0.00126    0.01610
 26 Au    0.00456   -0.01076   -0.00843
 27 Pd    0.01351   -0.00071    0.00852
 28 Au   -0.00214    0.00631   -0.01764
 29 Pd   -0.01787    0.00655   -0.00743
 30 Pd   -0.01041    0.01150    0.01796
 31 Pd   -0.00609   -0.00115    0.01583
 32 Pd    0.00150    0.01171    0.02288
 33 Pd    0.00284   -0.00242    0.00202
 34 Pd   -0.00391    0.00116   -0.00413
 35 Au    0.00557   -0.00050   -0.01851
 36 Pd    0.01008   -0.00732   -0.01362
 37 Pd    0.00056   -0.00454   -0.00717
 38 Au   -0.00547    0.00096    0.00190
 39 Pd   -0.00729   -0.00265    0.00144
 40 Au   -0.01501    0.01255   -0.00180
 41 Pd    0.00772   -0.01277   -0.01542
 42 Pd    0.00766   -0.00738   -0.00043
 43 Pd    0.00172   -0.00562   -0.00546
 44 Pd   -0.00091    0.00340   -0.03946
 45 Pd   -0.00032   -0.00388   -0.01063
 46 Pd   -0.00100    0.00345   -0.01409
 47 Pd   -0.00740    0.00855    0.02568
 48 Pd   -0.00135   -0.00534    0.02925
 49 Pd    0.00510    0.00937    0.00203
 50 Pd   -0.00794   -0.00601    0.00652
 51 Pd    0.00196   -0.00664   -0.00101
 52 Pd   -0.00977   -0.00080   -0.00932
 53 Pd   -0.00812   -0.00792   -0.00439
 54 Pd   -0.00036    0.01503    0.00550
 55 Pd   -0.00963    0.00378    0.00406
 56 Pd   -0.01062    0.00065   -0.00469
 57 Au    0.01128   -0.00300   -0.00152
 58 Pd    0.00135    0.00032   -0.01034
 59 Pd   -0.00021    0.01148   -0.01925
 60 Au    0.00421   -0.00510   -0.01479
 61 Pd    0.00009   -0.00505    0.00398
 62 Pd    0.00310    0.00778    0.00449

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.500    54.500   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    318.852   318.852   1.2% |
Hamiltonian:                                33.471     0.137   0.0% |
 Atomic:                                     4.317     2.586   0.0% |
  XC Correction:                             1.731     1.731   0.0% |
 Calculate atomic Hamiltonians:             21.532    21.532   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 7.361     7.361   0.0% |
LCAO initialization:                       260.317     0.427   0.0% |
 LCAO eigensolver:                          10.942     0.004   0.0% |
  Calculate projections:                     0.212     0.212   0.0% |
  DenseAtomicCorrection:                     0.156     0.156   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.459     1.459   0.0% |
  Potential matrix:                          9.024     9.024   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             246.079   246.079   0.9% |
 Set positions (LCAO WFS):                   2.868     0.668   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.575     1.575   0.0% |
  ST tci:                                    0.505     0.505   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.666     0.666   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               25493.678   483.495   1.8% ||
 Davidson:                               22728.638  5137.040  19.6% |-------|
  Apply H:                                1551.742  1525.822   5.8% |-|
   HMM T:                                   25.920    25.920   0.1% |
  Subspace diag:                          3595.029     0.043   0.0% |
   calc_h_matrix:                         2303.011   743.801   2.8% ||
    Apply H:                              1559.210  1532.250   5.8% |-|
     HMM T:                                 26.960    26.960   0.1% |
   diagonalize:                             72.146    72.146   0.3% |
   rotate_psi:                            1219.830  1219.830   4.6% |-|
  calc. matrices:                         7854.754  4777.492  18.2% |------|
   Apply H:                               3077.262  3025.748  11.5% |----|
    HMM T:                                  51.514    51.514   0.2% |
  diagonalize:                            2166.806  2166.806   8.2% |--|
  rotate_psi:                             2423.267  2423.267   9.2% |---|
 Density:                                 1423.290     0.009   0.0% |
  Atomic density matrices:                   3.134     3.134   0.0% |
  Mix:                                     583.313   583.313   2.2% ||
  Multipole moments:                         0.209     0.209   0.0% |
  Pseudo density:                          836.626   836.618   3.2% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              757.929     3.011   0.0% |
  Atomic:                                  114.357    75.906   0.3% |
   XC Correction:                           38.451    38.451   0.1% |
  Calculate atomic Hamiltonians:           478.927   478.927   1.8% ||
  Communicate:                               0.331     0.331   0.0% |
  Poisson:                                   2.036     2.036   0.0% |
  XC 3D grid:                              159.266   159.266   0.6% |
 Orthonormalize:                           100.326     0.003   0.0% |
  calc_s_matrix:                            16.899    16.899   0.1% |
  inverse-cholesky:                          1.400     1.400   0.0% |
  projections:                              54.304    54.304   0.2% |
  rotate_psi_s:                             27.721    27.721   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.158   110.158   0.4% |
-------------------------------------------------------------------
Total:                                             26271.719 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:09:02 2023
