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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 13:23:19 2023
Arch:   x86_64
Pid:    72265
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: 253.00 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               
                 Pd     Au    AAu    PPd    Pd     Pd       
                                                            
            Pd     Au    PAu    PAu    Au     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

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 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     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 Pd     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 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 Pd     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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 13:31:24  -240.258747
iter:   2 13:34:22  -222.517470  -1.30  -1.20
iter:   3 13:37:03  -217.850763  -1.32  -1.27
iter:   4 13:39:38  -230.371730  -0.87  -1.32
iter:   5 13:42:14  -200.444340  -1.02  -1.38
iter:   6 13:44:46  -190.733955  -1.84  -1.73
iter:   7 13:47:16  -187.621270  -2.14  -1.80
iter:   8 13:49:48  -186.928720  -2.39  -1.87
iter:   9 13:52:20  -186.427368  -2.31  -1.96
iter:  10 13:54:51  -186.216551  -2.79  -2.06
iter:  11 13:57:24  -185.858788  -2.97  -2.11
iter:  12 13:59:57  -185.500471  -3.07  -2.19
iter:  13 14:02:33  -185.427882c -3.03  -2.29
iter:  14 14:05:08  -185.322622c -3.32  -2.42
iter:  15 14:07:43  -185.348780c -3.80  -2.50
iter:  16 14:10:19  -185.374796c -3.79  -2.58
iter:  17 14:12:56  -185.228271c -3.67  -2.56
iter:  18 14:15:33  -185.200063c -3.74  -2.78
iter:  19 14:18:10  -185.182304c -4.12  -2.95
iter:  20 14:20:45  -185.177011c -4.74  -3.08
iter:  21 14:23:21  -185.177591c -4.66  -3.16
iter:  22 14:25:57  -185.181282c -5.05  -3.21
iter:  23 14:28:32  -185.172630c -5.01  -3.14
iter:  24 14:31:07  -185.171817c -5.43  -3.34
iter:  25 14:33:43  -185.171353c -5.58  -3.37
iter:  26 14:36:32  -185.171353c -5.55  -3.43
iter:  27 14:39:19  -185.171162c -5.55  -3.49
iter:  28 14:42:07  -185.173912c -5.57  -3.57
iter:  29 14:44:55  -185.170988c -5.83  -3.39
iter:  30 14:47:42  -185.170780c -6.63  -3.63
iter:  31 14:50:29  -185.170688c -6.36  -3.68
iter:  32 14:53:07  -185.170700c -6.28  -3.79
iter:  33 14:55:43  -185.170637c -6.61  -3.88
iter:  34 14:58:21  -185.170513c -6.56  -3.98
iter:  35 15:01:00  -185.170785c -6.69  -3.92
iter:  36 15:03:40  -185.170423c -6.53  -3.95
iter:  37 15:06:23  -185.170272c -6.77  -4.19c
iter:  38 15:09:01  -185.170256c -7.42c -4.31c

Converged after 38 iterations.

Dipole moment: (-30.214828, 1.256849, -0.005751) |e|*Ang

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

Kinetic:       -314.605183
Potential:      +44.727919
External:        +0.000000
XC:             +90.682995
Entropy (-ST):   -3.501762
Local:           -4.225106
--------------------------
Free energy:   -186.921136
Extrapolated:  -185.170256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43339    1.43152
  0   476     -0.42076    1.37876
  0   477     -0.39940    1.28380
  0   478     -0.39083    1.24394

  1   475     -0.36602    1.12428
  1   476     -0.34898    1.03973
  1   477     -0.33705    0.98009
  1   478     -0.32565    0.92324


Fermi level: -0.34103

No gap

Forces in eV/Ang:
  0 Au    0.39608    0.01243   -0.47336
  1 Pd    0.18781    0.08446    0.03462
  2 Pd    0.13576    0.01389    0.10234
  3 Pd   -0.00752   -0.00023    0.12233
  4 Pd   -0.10888   -0.05764   -0.08298
  5 Pd    0.00502   -0.02508    0.02830
  6 Pd    0.02422   -0.20005   -0.07951
  7 Pd    0.14983    0.06259    0.19481
  8 Pd   -0.06908   -0.32555   -0.37908
  9 Au    0.01977    0.02517   -0.70604
 10 Pd    0.04636   -0.33810   -0.34630
 11 Pd    0.14491    0.00008   -0.23114
 12 Pd    0.18287    0.02585    0.05297
 13 Au    0.31285   -0.17434    0.47967
 14 Au    0.29864    0.42164    0.69302
 15 Au    0.00214   -0.50209    0.68006
 16 Pd    0.00652   -0.16688   -0.04986
 17 Au    0.02262   -0.33026   -0.47143
 18 Pd    0.03305   -0.10370    0.06861
 19 Pd    0.21795   -0.11879    0.08239
 20 Pd    0.02533    0.07677   -0.05948
 21 Pd   -0.11342    0.11075   -0.10538
 22 Pd    0.20843   -0.11443    0.18632
 23 Pd    0.17238   -0.05229    0.04641
 24 Pd    0.03165    0.12804   -0.20984
 25 Pd    0.08215    0.11816   -0.07282
 26 Au    0.01823    0.03317   -0.01664
 27 Pd    0.09417    0.12711   -0.09454
 28 Pd   -0.00813   -0.22542   -0.08145
 29 Pd    0.06482    0.05107   -0.01432
 30 Pd   -0.00316   -0.19153   -0.05224
 31 Pd    0.00362    0.13894    0.05434
 32 Pd   -0.12537   -0.00251    0.10028
 33 Pd   -0.26632    0.05239   -0.06858
 34 Au   -0.40375   -0.01703   -0.49584
 35 Au    0.12324    0.27980   -0.63548
 36 Pd    0.19406   -0.06941    0.21296
 37 Pd    0.09249   -0.01601    0.35084
 38 Au   -0.15097    0.09042    0.21399
 39 Pd   -0.23938   -0.09264    0.19185
 40 Pd    0.00383    0.00098   -0.05202
 41 Pd    0.14057   -0.09479    0.06869
 42 Pd    0.02174    0.07538   -0.18144
 43 Pd   -0.30973    0.00373   -0.21619
 44 Au   -0.33232    0.43798    0.67334
 45 Au   -0.31047   -0.18780    0.48231
 46 Pd   -0.15030    0.10858   -0.05503
 47 Pd   -0.00138    0.04463   -0.06334
 48 Pd   -0.05880    0.21593   -0.03596
 49 Pd   -0.02306   -0.00280    0.12340
 50 Pd    0.02409    0.07301   -0.06259
 51 Pd   -0.20566   -0.01961   -0.05892
 52 Pd   -0.15346    0.02669    0.20815
 53 Au   -0.04763   -0.00545    0.00204
 54 Pd   -0.08033    0.16357    0.07532
 55 Pd   -0.01949    0.12719   -0.05612
 56 Pd    0.07898    0.07224    0.06299
 57 Pd   -0.18241   -0.00462   -0.04910
 58 Pd   -0.12951    0.17745   -0.05470
 59 Au   -0.00085   -0.00873    0.00114
 60 Pd    0.02988   -0.07527    0.03594
 61 Pd    0.01483    0.13636    0.08004
 62 Pd   -0.02505   -0.08405    0.02552
 63 Pd   -0.09429    0.09000   -0.09387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.741880    0.001243    9.952664    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139817    2.465818   10.003462    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553376    0.001389   10.010234    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957813    2.457349   10.012233    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366441    3.270732   12.308534    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959067    0.816616   12.319663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542223    3.256491   12.308881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136019    0.825384   12.336313    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532892    1.605693   14.595757    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.960542    4.098137   14.563061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381966    1.604438   14.599035    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810585    4.095628   14.610551    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233145    4.917329   16.955795    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827378    2.439938   16.998464    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.407193    4.956908   17.019800    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958779    2.407163   17.018504    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540453    4.898056    9.995014    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960826    7.339090    9.952857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380634    4.904374   10.006861    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.817889    7.360237   10.008239    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217391    8.198917   12.310884    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784752    5.744943   12.306294    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.398172    8.179797   12.335465    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975803    5.728639   12.321473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380495    6.565796   14.612681    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804309    9.022180   14.626383    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216681    6.556309   14.632001    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643040    9.023075   14.624211    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376517   -0.022542   16.942353    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640105    7.377223   16.949065    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539485   -0.019153   16.945273    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796456    7.386010   16.955932    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364793   -0.000251   10.010028    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.769462    2.462611    9.993142    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.824368   -0.001703    9.950416    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295832    2.485352    9.936452    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721678    3.269555   12.338129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292756    0.817523   12.351917    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.199761    3.285538   12.338231    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772156    0.809860   12.336018    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215241    1.638346   14.628463    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647679    4.086141   14.640534    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704445    1.645786   14.615521    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.090064    4.095993   14.612046    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.506569    4.958542   17.017832    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.089990    2.438592   16.998729    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687242    4.925603   16.944995    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283369    2.461835   16.944164    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208978    4.936337    9.996404    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631317    7.371836   10.012340    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704681    4.922045    9.993741    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100470    7.370155    9.994108    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524455    8.193909   12.337648    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116273    5.733323   12.317037    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044354    8.207597   12.324364    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631673    5.746587   12.311220    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060285    6.560216   14.639964    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452910    9.009902   14.628755    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526850    6.570737   14.628195    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958480    9.009491   14.633779    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705260   -0.007527   16.954092    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960048    7.385752   16.958502    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862238   -0.008405   16.953050    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111607    7.381116   16.941110    ( 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 15:12:52  -195.822199  -1.42
iter:   2 15:15:31  -208.135247  -1.47  -1.84
iter:   3 15:18:12  -190.588112  -1.89  -1.68
iter:   4 15:20:51  -187.179264  -2.48  -2.00
iter:   5 15:23:38  -186.081223  -2.78  -2.21
iter:   6 15:26:25  -185.704715  -3.14  -2.40
iter:   7 15:29:17  -185.606673c -3.47  -2.57
iter:   8 15:32:01  -185.547885c -3.56  -2.69
iter:   9 15:34:58  -185.536119c -3.93  -2.86
iter:  10 15:37:37  -185.529477c -4.45  -2.96
iter:  11 15:40:18  -185.521973c -4.76  -3.02
iter:  12 15:42:57  -185.518290c -4.84  -3.10
iter:  13 15:45:35  -185.520604c -4.84  -3.17
iter:  14 15:48:12  -185.518291c -5.08  -3.23
iter:  15 15:50:55  -185.516412c -5.19  -3.30
iter:  16 15:53:39  -185.518168c -5.34  -3.46
iter:  17 15:56:26  -185.515345c -5.46  -3.45
iter:  18 15:59:11  -185.514956c -5.88  -3.60
iter:  19 16:01:57  -185.514963c -5.95  -3.71
iter:  20 16:04:42  -185.514932c -5.95  -3.72
iter:  21 16:07:27  -185.514636c -5.96  -3.74
iter:  22 16:10:13  -185.515086c -6.12  -3.92
iter:  23 16:12:58  -185.514602c -6.47  -3.90
iter:  24 16:15:47  -185.514709c -6.59  -4.07c
iter:  25 16:18:32  -185.514697c -6.97  -4.13c
iter:  26 16:21:18  -185.514643c -6.93  -4.16c
iter:  27 16:24:04  -185.514687c -7.22  -4.20c
iter:  28 16:26:47  -185.514796c -7.27  -4.26c
iter:  29 16:29:31  -185.514694c -7.21  -4.27c
iter:  30 16:32:15  -185.514791c -7.46c -4.33c

Converged after 30 iterations.

Dipole moment: (-31.544850, 4.651467, -0.011919) |e|*Ang

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

Kinetic:       -332.259348
Potential:      +59.586348
External:        +0.000000
XC:             +93.126964
Entropy (-ST):   -3.518598
Local:           -4.209456
--------------------------
Free energy:   -187.274090
Extrapolated:  -185.514791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44055    1.42874
  0   476     -0.42759    1.37445
  0   477     -0.40710    1.28316
  0   478     -0.39675    1.23493

  1   475     -0.37208    1.11548
  1   476     -0.35717    1.04143
  1   477     -0.34522    0.98172
  1   478     -0.33523    0.93186


Fermi level: -0.34888

No gap

Forces in eV/Ang:
  0 Au   -0.00469   -0.01434   -0.09888
  1 Pd    0.07480    0.03663    0.04088
  2 Pd    0.11011    0.02385    0.07605
  3 Pd   -0.00695   -0.02444    0.03366
  4 Pd    0.02407   -0.08688   -0.14402
  5 Pd   -0.01789   -0.03124   -0.07219
  6 Pd   -0.03894   -0.06159   -0.11355
  7 Pd   -0.01758   -0.05080   -0.09867
  8 Pd    0.02348    0.04405    0.12644
  9 Au   -0.05544   -0.07680    0.43392
 10 Pd   -0.01363    0.04648    0.12278
 11 Pd   -0.08333   -0.01284    0.18156
 12 Pd    0.08222    0.02354   -0.00702
 13 Au   -0.02568    0.00633    0.15281
 14 Au   -0.04523   -0.04468    0.14931
 15 Au   -0.00142    0.07739    0.07502
 16 Pd   -0.00755   -0.07999    0.01110
 17 Au   -0.00595    0.00048   -0.13888
 18 Pd    0.02550   -0.07845    0.01362
 19 Pd    0.07586   -0.02813    0.04223
 20 Pd    0.03048    0.05133    0.01416
 21 Pd    0.00553    0.03490   -0.04977
 22 Pd    0.00659    0.05620   -0.15568
 23 Pd   -0.02458    0.11787   -0.18082
 24 Pd    0.00960   -0.02442    0.08402
 25 Pd    0.02795    0.01559    0.00737
 26 Au    0.04157    0.03244   -0.00055
 27 Pd   -0.01074   -0.03825   -0.03978
 28 Pd    0.02819   -0.11096   -0.06105
 29 Pd    0.00576    0.02751   -0.02605
 30 Pd   -0.02506   -0.11681   -0.07132
 31 Pd    0.04220    0.11797   -0.01049
 32 Pd   -0.11915    0.00350    0.06446
 33 Pd   -0.05599    0.03164    0.02999
 34 Au    0.02743    0.02743   -0.11088
 35 Au   -0.01428    0.03157   -0.16427
 36 Pd   -0.05819   -0.05671   -0.11566
 37 Pd    0.01218   -0.00201   -0.25419
 38 Au    0.08262   -0.04485   -0.21228
 39 Pd    0.02696   -0.01956   -0.07784
 40 Pd   -0.04403   -0.02838    0.08457
 41 Pd    0.01709    0.01827    0.00827
 42 Pd    0.04475   -0.00365    0.07374
 43 Pd    0.07415   -0.03281    0.17032
 44 Au    0.04033   -0.06027    0.13842
 45 Au    0.01532    0.00444    0.14217
 46 Pd   -0.06893    0.04777   -0.03237
 47 Pd    0.01123   -0.01690   -0.05911
 48 Pd   -0.01738    0.04605    0.01041
 49 Pd    0.01137    0.01426    0.06139
 50 Pd    0.01864    0.03527   -0.00435
 51 Pd   -0.08708   -0.02576    0.02126
 52 Pd    0.01521    0.04228   -0.14223
 53 Au    0.03021    0.02281   -0.08527
 54 Pd   -0.05245    0.01574    0.02413
 55 Pd   -0.00611    0.02078    0.00744
 56 Pd   -0.02915    0.05213   -0.01017
 57 Pd   -0.01998   -0.00219    0.02427
 58 Pd   -0.01742   -0.03532    0.07958
 59 Au   -0.00535    0.01586    0.09053
 60 Pd   -0.01174   -0.04740   -0.02615
 61 Pd    0.00846    0.07231    0.01293
 62 Pd    0.00165   -0.07409   -0.02428
 63 Pd   -0.06527    0.11536   -0.03539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.746973   -0.000017    9.936123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149938    2.470669   10.008038    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566299    0.003970   10.019280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957011    2.454901   10.017318    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367320    3.261230   12.292961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957348    0.813138   12.312838    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538668    3.247519   12.296404    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136365    0.821180   12.329178    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534271    1.605527   14.603082    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955273    4.090807   14.596556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381253    1.604339   14.606454    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804284    4.094345   14.625469    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243939    4.920047   16.955837    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829203    2.438123   17.020489    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.406863    4.958360   17.044471    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958667    2.407853   17.035561    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539789    4.887709    9.995424    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960549    7.334499    9.932341    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383650    4.895068   10.009188    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.828540    7.355754   10.013621    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220796    8.205131   12.311465    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783712    5.749990   12.299834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.401759    8.183812   12.322507    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975766    5.739697   12.304035    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381900    6.565152   14.618140    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808259    9.025399   14.626098    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.221096    6.560020   14.631712    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643288    9.021034   14.618903    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379223   -0.036810   16.935101    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641591    7.380692   16.946258    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536933   -0.033529   16.937404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800728    7.399764   16.955646    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351111    0.000064   10.017885    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.760120    2.466512    9.995180    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.821441    0.000802    9.932358    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296135    2.492440    9.911091    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718582    3.262906   12.329549    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295274    0.817097   12.331414    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205907    3.282321   12.319999    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.771491    0.806603   12.330925    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210890    1.635521   14.636193    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651364    4.086637   14.642327    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709228    1.646479   14.620350    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.093131    4.092763   14.626049    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505936    4.958664   17.041138    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.087162    2.436399   17.019726    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678235    4.931906   16.940983    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284473    2.460772   16.937360    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206414    4.943978    9.996941    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632130    7.373224   10.020214    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706884    4.926599    9.992427    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.088870    7.367302    9.995407    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523821    8.198514   12.326342    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118626    5.735529   12.308534    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037978    8.211469   12.327836    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630789    5.750453   12.311176    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058478    6.566446   14.639831    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448349    9.009618   14.630493    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523288    6.569696   14.635389    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.957933    9.010955   14.642852    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704505   -0.013326   16.951981    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961103    7.394902   16.960920    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862051   -0.016998   16.950979    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103753    7.393922   16.936252    ( 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 16:36:19  -187.579068  -2.26
iter:   2 16:39:03  -190.259099  -2.14  -2.18
iter:   3 16:41:48  -187.246400  -2.49  -2.04
iter:   4 16:44:35  -185.684718  -3.35  -2.24
iter:   5 16:47:22  -185.606683  -3.99  -2.84
iter:   6 16:50:06  -185.596715c -4.25  -3.01
iter:   7 16:52:52  -185.590256c -4.82  -3.05
iter:   8 16:55:34  -185.583395c -4.52  -3.18
iter:   9 16:58:15  -185.586568c -4.96  -3.36
iter:  10 17:00:55  -185.581482c -5.25  -3.31
iter:  11 17:03:38  -185.581065c -5.82  -3.51
iter:  12 17:06:21  -185.580833c -6.03  -3.56
iter:  13 17:09:03  -185.580403c -5.45  -3.64
iter:  14 17:11:46  -185.580544c -6.04  -3.77
iter:  15 17:14:29  -185.580561c -6.31  -3.86
iter:  16 17:17:11  -185.580345c -6.53  -3.88
iter:  17 17:19:55  -185.580127c -6.36  -3.88
iter:  18 17:22:38  -185.580096c -6.39  -4.08c
iter:  19 17:25:26  -185.579989c -6.67  -4.22c
iter:  20 17:28:10  -185.580037c -6.83  -4.34c
iter:  21 17:30:57  -185.580080c -7.21  -4.45c
iter:  22 17:33:43  -185.580008c -7.46c -4.43c

Converged after 22 iterations.

Dipole moment: (-30.678851, 6.706054, -0.014643) |e|*Ang

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

Kinetic:       -335.147892
Potential:      +61.863247
External:        +0.000000
XC:             +93.741117
Entropy (-ST):   -3.517647
Local:           -4.277657
--------------------------
Free energy:   -187.338831
Extrapolated:  -185.580008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44376    1.42543
  0   476     -0.43091    1.37141
  0   477     -0.40938    1.27511
  0   478     -0.39918    1.22737

  1   475     -0.37530    1.11152
  1   476     -0.36144    1.04265
  1   477     -0.35063    0.98863
  1   478     -0.33913    0.93125


Fermi level: -0.35290

No gap

Forces in eV/Ang:
  0 Au   -0.01653   -0.00143   -0.08274
  1 Pd   -0.01860   -0.01666   -0.03229
  2 Pd    0.00620    0.00350   -0.01192
  3 Pd   -0.00177   -0.01777   -0.06371
  4 Pd   -0.02961    0.02289    0.11671
  5 Pd   -0.00696    0.02389    0.06248
  6 Pd    0.02853    0.04413    0.11434
  7 Pd   -0.05189   -0.03637   -0.05017
  8 Pd    0.02174    0.06400    0.11432
  9 Au   -0.01681    0.00678    0.12882
 10 Pd   -0.01813    0.07872    0.10743
 11 Pd   -0.04580   -0.01900    0.07413
 12 Pd   -0.00676    0.02612    0.00602
 13 Au   -0.04199    0.00564    0.10387
 14 Au   -0.00938   -0.00919    0.10538
 15 Au   -0.00174    0.01289    0.06475
 16 Pd    0.00866   -0.01107   -0.03462
 17 Au   -0.01127    0.03218   -0.11214
 18 Pd    0.00377   -0.01613   -0.03969
 19 Pd    0.01632    0.02333   -0.01169
 20 Pd   -0.01075    0.00689    0.04612
 21 Pd    0.01362   -0.03272    0.06926
 22 Pd   -0.04449    0.05689   -0.09069
 23 Pd   -0.02660   -0.00781    0.02984
 24 Pd   -0.01778   -0.05469    0.04901
 25 Pd   -0.02796   -0.00928   -0.04854
 26 Au   -0.02727   -0.02521   -0.01553
 27 Pd   -0.02421    0.00651   -0.02980
 28 Pd   -0.01686    0.01544   -0.00740
 29 Pd   -0.01624    0.00104    0.01961
 30 Pd    0.01504   -0.00087   -0.02363
 31 Pd    0.01498    0.00429    0.00232
 32 Pd   -0.00823   -0.00607   -0.00494
 33 Pd    0.02137   -0.01891   -0.03885
 34 Au    0.02727    0.01640   -0.07708
 35 Au   -0.00446   -0.00778   -0.13074
 36 Pd   -0.04351   -0.00883   -0.06155
 37 Pd   -0.00561   -0.01138   -0.17533
 38 Au    0.03475   -0.02020   -0.02845
 39 Pd    0.07062   -0.00301   -0.04481
 40 Pd   -0.02557    0.01828   -0.01163
 41 Pd   -0.03240    0.00083   -0.08483
 42 Pd    0.02155   -0.01418    0.01693
 43 Pd    0.07751   -0.00496    0.08870
 44 Au    0.01045   -0.01494    0.10473
 45 Au    0.04369    0.00591    0.09895
 46 Pd    0.01230    0.03012    0.00559
 47 Pd    0.00235   -0.03051   -0.01797
 48 Pd    0.01812    0.00201   -0.02606
 49 Pd    0.00890   -0.00258    0.00731
 50 Pd   -0.00947    0.00430   -0.01741
 51 Pd   -0.01842    0.01916   -0.00528
 52 Pd    0.04294    0.03810   -0.10256
 53 Au    0.01917   -0.02749    0.05059
 54 Pd    0.01392   -0.02616    0.02546
 55 Pd    0.00845   -0.02800    0.03085
 56 Pd    0.00854   -0.01572   -0.05803
 57 Pd    0.04376    0.00565   -0.05545
 58 Pd    0.02152   -0.06904    0.02762
 59 Au    0.00581    0.01539   -0.10105
 60 Pd   -0.00341    0.00619    0.01808
 61 Pd    0.00101   -0.02087    0.03712
 62 Pd   -0.00480   -0.00839    0.02841
 63 Pd   -0.00475    0.00039    0.01658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.749190   -0.000719    9.914902    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.153061    2.471092   10.005966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573761    0.005694   10.022354    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956367    2.451388   10.011718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363155    3.259664   12.301116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955653    0.814631   12.318283    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541014    3.248294   12.305674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130337    0.814698   12.320206    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537458    1.612328   14.619793    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.950710    4.088507   14.625424    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378734    1.613085   14.622456    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796015    4.091201   14.641027    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248936    4.924942   16.956949    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.826056    2.437122   17.047095    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.407044    4.960038   17.073627    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958393    2.407222   17.055702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540686    4.880601    9.990685    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959026    7.334970    9.905356    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385711    4.888094   10.005273    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.836766    7.356212   10.014946    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221040    8.209306   12.317622    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784465    5.748482   12.305645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.398521    8.192693   12.305375    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973089    5.743416   12.300335    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380317    6.558179   14.626110    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806738    9.026252   14.619044    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219538    6.558498   14.629401    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640646    9.021656   14.611963    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378145   -0.042452   16.930357    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640430    7.382689   16.947539    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537776   -0.041235   16.930350    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804715    7.407366   16.956118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.343085   -0.000622   10.021345    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.757308    2.466028    9.990513    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.821618    0.004063    9.911085    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296331    2.496125    9.878513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712347    3.258310   12.318482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296163    0.815285   12.300322    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.212586    3.278615   12.308985    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779415    0.804215   12.323591    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205481    1.636697   14.637880    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649435    4.086470   14.632092    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714429    1.645289   14.623866    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103313    4.090640   14.643230    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505279    4.959049   17.069478    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.090093    2.435190   17.045214    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674975    4.939420   16.939610    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285287    2.456417   16.931496    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207368    4.948891    9.993485    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633576    7.373495   10.025453    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706744    4.929648    9.989149    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.079993    7.368474    9.994975    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528491    8.205889   12.308484    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122027    5.732806   12.311472    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036510    8.210589   12.333251    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631418    5.749128   12.315010    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059224    6.567562   14.632295    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451183    9.010224   14.623559    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523868    6.560873   14.642100    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958460    9.013649   14.633399    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703861   -0.015543   16.953642    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961801    7.396999   16.967449    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861185   -0.022501   16.953994    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099023    7.400303   16.935763    ( 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 17:37:47  -186.662649  -2.40
iter:   2 17:40:34  -189.517043  -2.38  -2.30
iter:   3 17:43:18  -186.293683  -2.71  -2.07
iter:   4 17:46:05  -185.672275  -3.64  -2.46
iter:   5 17:48:50  -185.647451  -4.20  -2.93
iter:   6 17:51:36  -185.638501c -4.26  -3.05
iter:   7 17:54:21  -185.632128c -4.70  -3.15
iter:   8 17:57:08  -185.628135c -4.87  -3.27
iter:   9 17:59:55  -185.626907c -5.35  -3.42
iter:  10 18:02:39  -185.626765c -5.44  -3.51
iter:  11 18:05:24  -185.631296c -5.27  -3.55
iter:  12 18:08:09  -185.625532c -5.59  -3.39
iter:  13 18:10:54  -185.625154c -6.01  -3.75
iter:  14 18:13:42  -185.625191c -6.22  -3.82
iter:  15 18:16:26  -185.624896c -6.30  -3.94
iter:  16 18:19:11  -185.624766c -6.52  -4.03c
iter:  17 18:21:55  -185.624923c -6.54  -4.08c
iter:  18 18:24:41  -185.624672c -6.77  -4.04c
iter:  19 18:27:25  -185.624600c -6.91  -4.12c
iter:  20 18:30:08  -185.624634c -6.78  -4.29c
iter:  21 18:32:51  -185.624623c -7.10  -4.44c
iter:  22 18:35:35  -185.624629c -7.52c -4.54c

Converged after 22 iterations.

Dipole moment: (-30.029835, 7.682580, -0.014694) |e|*Ang

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

Kinetic:       -341.269869
Potential:      +66.928754
External:        +0.000000
XC:             +94.758526
Entropy (-ST):   -3.504510
Local:           -4.289785
--------------------------
Free energy:   -187.376884
Extrapolated:  -185.624629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44759    1.42639
  0   476     -0.43391    1.36882
  0   477     -0.41172    1.26930
  0   478     -0.40239    1.22552

  1   475     -0.37788    1.10649
  1   476     -0.36396    1.03730
  1   477     -0.35562    0.99561
  1   478     -0.34200    0.92764


Fermi level: -0.35650

No gap

Forces in eV/Ang:
  0 Au   -0.00457    0.00524   -0.09045
  1 Pd   -0.03545   -0.02359   -0.02576
  2 Pd   -0.04664   -0.00882   -0.02467
  3 Pd    0.00469   -0.00152   -0.01568
  4 Pd   -0.00513    0.03815    0.11828
  5 Pd    0.01313    0.05613    0.07852
  6 Pd    0.01052    0.02712    0.10483
  7 Pd   -0.01079    0.03877    0.00433
  8 Pd   -0.01944    0.01474    0.04292
  9 Au    0.02448    0.05540    0.02169
 10 Pd    0.01145    0.01591    0.04347
 11 Pd    0.00550   -0.02275    0.02660
 12 Pd   -0.04285   -0.00824   -0.00212
 13 Au   -0.00397    0.00571    0.04892
 14 Au    0.00949    0.00626    0.07173
 15 Au    0.00076   -0.00350    0.08269
 16 Pd    0.00816    0.03110   -0.00438
 17 Au   -0.00308   -0.00303   -0.05164
 18 Pd   -0.00535    0.02867   -0.00007
 19 Pd   -0.02444    0.02379   -0.00994
 20 Pd   -0.02347   -0.02842    0.00448
 21 Pd   -0.01684   -0.04113    0.04583
 22 Pd   -0.04283   -0.03488   -0.04302
 23 Pd    0.00755   -0.01921    0.05735
 24 Pd   -0.03295   -0.00840    0.01171
 25 Pd   -0.04935   -0.01996   -0.03748
 26 Au   -0.02973   -0.02357    0.02053
 27 Pd    0.00177    0.01665    0.01289
 28 Pd   -0.02088    0.05716    0.00093
 29 Pd   -0.01161   -0.01090   -0.01040
 30 Pd    0.01948    0.05461    0.00405
 31 Pd   -0.01551   -0.05119   -0.00718
 32 Pd    0.05450   -0.00366   -0.00638
 33 Pd    0.03244   -0.02132   -0.02298
 34 Au    0.00093    0.00143   -0.07840
 35 Au   -0.00349   -0.00844   -0.08948
 36 Pd    0.02807    0.00221   -0.01016
 37 Pd   -0.00825    0.02368   -0.06374
 38 Au   -0.04742   -0.00942    0.01603
 39 Pd    0.01258    0.03098   -0.00597
 40 Pd   -0.00218    0.02029   -0.04309
 41 Pd   -0.00828   -0.01906   -0.04367
 42 Pd   -0.00012    0.00826   -0.03938
 43 Pd   -0.01511   -0.01274    0.03283
 44 Au   -0.00085    0.01287    0.08325
 45 Au    0.01286    0.00762    0.05230
 46 Pd    0.03593   -0.00811   -0.00693
 47 Pd   -0.00608    0.00288   -0.01673
 48 Pd    0.01791   -0.02447   -0.01263
 49 Pd   -0.00139   -0.00373    0.00553
 50 Pd   -0.00383   -0.01103   -0.00217
 51 Pd    0.03079    0.01974   -0.00122
 52 Pd    0.02602   -0.02893   -0.05749
 53 Au    0.01399   -0.03297    0.02998
 54 Pd    0.04514   -0.01744   -0.01124
 55 Pd    0.00766   -0.02512   -0.01157
 56 Pd    0.00819   -0.02720   -0.00626
 57 Pd    0.04912    0.00723   -0.05040
 58 Pd    0.03318    0.00198    0.00811
 59 Au   -0.00435   -0.00787   -0.09435
 60 Pd    0.00090    0.01644   -0.00736
 61 Pd   -0.00352   -0.03227    0.00180
 62 Pd   -0.00698    0.02037   -0.00823
 63 Pd    0.02394   -0.04954    0.00279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.750947   -0.000652    9.886641    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152409    2.469344   10.002889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574076    0.005933   10.023044    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956566    2.448892   10.009070    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361248    3.261448   12.316819    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956433    0.822737   12.330031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542126    3.249520   12.320867    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126419    0.816758   12.314619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536148    1.617379   14.635951    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.950825    4.093543   14.653265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379304    1.619074   14.638450    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791244    4.085930   14.657035    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248069    4.926482   16.956993    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.824722    2.437093   17.072899    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408232    4.961861   17.104849    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958368    2.407134   17.082361    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542044    4.878992    9.988451    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957850    7.333136    9.879568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386780    4.886504   10.004680    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.839920    7.358490   10.015904    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218725    8.208713   12.320874    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781757    5.743294   12.312599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391770    8.192102   12.286993    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973143    5.746133   12.301168    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375035    6.553921   14.633226    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799835    9.024565   14.610454    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215971    6.555632   14.631709    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639972    9.023615   14.609447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375509   -0.040882   16.925975    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638692    7.383016   16.945266    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540174   -0.040901   16.925346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805399    7.407336   16.954994    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.343501   -0.001328   10.024612    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.757970    2.463959    9.986013    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.821021    0.006489    9.884140    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295864    2.498692    9.842897    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713124    3.254412   12.309243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296093    0.818222   12.270409    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.210065    3.274415   12.300119    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784266    0.807049   12.317780    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201430    1.639235   14.634753    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648744    4.083660   14.622049    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718186    1.646371   14.620967    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106129    4.086563   14.660451    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504936    4.960908   17.101707    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.092363    2.435250   17.070737    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.676059    4.943286   16.936473    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285056    2.454817   16.924061    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209600    4.949638    9.990454    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634228    7.373551   10.031252    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706932    4.930750    9.987136    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.077222    7.370931    9.995183    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534217    8.205800   12.288171    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126464    5.727446   12.313959    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040691    8.208884   12.334761    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632532    5.746070   12.314614    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060020    6.566048   14.628426    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458376    9.011485   14.613741    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528053    6.557384   14.648731    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.957750    9.013974   14.618526    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703445   -0.015969   16.952223    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961902    7.396137   16.971019    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859707   -0.024604   16.952960    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.098070    7.399754   16.934192    ( 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 18:39:35  -186.108708  -2.47
iter:   2 18:42:18  -185.852655  -2.93  -2.45
iter:   3 18:45:00  -185.729351c -3.73  -2.68
iter:   4 18:47:43  -185.756927c -3.99  -2.81
iter:   5 18:50:28  -185.664246c -4.26  -2.75
iter:   6 18:53:13  -185.657305c -4.52  -3.19
iter:   7 18:55:57  -185.656368c -5.01  -3.33
iter:   8 18:58:42  -185.654899c -5.34  -3.41
iter:   9 19:01:26  -185.655140c -5.42  -3.47
iter:  10 19:04:11  -185.658989c -5.25  -3.55
iter:  11 19:06:55  -185.654354c -5.48  -3.36
iter:  12 19:09:41  -185.653363c -6.04  -3.66
iter:  13 19:12:24  -185.653503c -6.33  -3.81
iter:  14 19:15:09  -185.653198c -6.28  -3.86
iter:  15 19:17:56  -185.653356c -6.16  -3.97
iter:  16 19:20:42  -185.653207c -6.45  -4.05c
iter:  17 19:23:25  -185.653179c -6.77  -3.99
iter:  18 19:26:11  -185.652981c -6.97  -4.17c
iter:  19 19:28:56  -185.653036c -7.08  -4.28c
iter:  20 19:31:41  -185.652940c -7.08  -4.35c
iter:  21 19:34:24  -185.652971c -7.39  -4.46c
iter:  22 19:37:09  -185.652956c -7.57c -4.51c

Converged after 22 iterations.

Dipole moment: (-30.058285, 7.960472, -0.016397) |e|*Ang

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

Kinetic:       -347.092374
Potential:      +71.749814
External:        +0.000000
XC:             +95.747438
Entropy (-ST):   -3.489870
Local:           -4.312899
--------------------------
Free energy:   -187.397890
Extrapolated:  -185.652956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45244    1.43033
  0   476     -0.43665    1.36386
  0   477     -0.41427    1.26308
  0   478     -0.40664    1.22723

  1   475     -0.38137    1.10453
  1   476     -0.36671    1.03160
  1   477     -0.35912    0.99366
  1   478     -0.34495    0.92297


Fermi level: -0.36038

No gap

Forces in eV/Ang:
  0 Au   -0.01161    0.00488   -0.05271
  1 Pd   -0.02063   -0.00728   -0.00967
  2 Pd   -0.04073   -0.00745   -0.00267
  3 Pd    0.00644    0.01534    0.05122
  4 Pd   -0.01179    0.04579    0.07540
  5 Pd    0.01057    0.02194    0.04210
  6 Pd    0.01873    0.02847    0.06751
  7 Pd    0.00883    0.02153    0.01686
  8 Pd   -0.02096   -0.00578    0.01247
  9 Au    0.01434    0.03633   -0.02424
 10 Pd    0.01059   -0.01215    0.01668
 11 Pd    0.03551   -0.00278    0.00547
 12 Pd   -0.03418   -0.03253    0.00453
 13 Au    0.02045   -0.00016   -0.00001
 14 Au    0.00792    0.00447    0.03657
 15 Au    0.00203    0.00944    0.06733
 16 Pd    0.00497    0.02812    0.02507
 17 Au    0.00515   -0.01008   -0.00928
 18 Pd   -0.00386    0.03242    0.03380
 19 Pd   -0.04120    0.00188   -0.01178
 20 Pd   -0.01588   -0.02432   -0.00171
 21 Pd   -0.01040   -0.02727    0.02843
 22 Pd   -0.01753   -0.03911   -0.01456
 23 Pd    0.01230   -0.04050    0.05882
 24 Pd   -0.00545    0.01330   -0.00515
 25 Pd   -0.03167   -0.01779   -0.02007
 26 Au   -0.01482   -0.01727   -0.00281
 27 Pd    0.00996    0.00136    0.01552
 28 Pd    0.00245    0.04371    0.01166
 29 Pd   -0.00050   -0.01004   -0.01447
 30 Pd   -0.00607    0.05217    0.02156
 31 Pd   -0.02750   -0.04524   -0.00380
 32 Pd    0.04857    0.00531    0.00303
 33 Pd    0.01338   -0.00307   -0.00782
 34 Au    0.00545   -0.01082   -0.05022
 35 Au    0.00019   -0.00712   -0.02583
 36 Pd    0.01726    0.01917    0.00859
 37 Pd   -0.00324    0.02047   -0.00459
 38 Au   -0.02583    0.01904    0.03267
 39 Pd   -0.01424    0.01079    0.00823
 40 Pd    0.02418    0.01037   -0.03838
 41 Pd   -0.00637   -0.01515   -0.01599
 42 Pd   -0.02575    0.00323   -0.04201
 43 Pd   -0.03090    0.00734   -0.00355
 44 Au    0.00011    0.01277    0.04334
 45 Au   -0.01907    0.00367    0.00441
 46 Pd    0.02171   -0.03538    0.00158
 47 Pd   -0.00212    0.02048   -0.01521
 48 Pd    0.00376   -0.02783   -0.00025
 49 Pd   -0.00561    0.00120   -0.00376
 50 Pd    0.00480   -0.02000    0.00264
 51 Pd    0.05117    0.00189   -0.01233
 52 Pd    0.00630   -0.03290   -0.02301
 53 Au    0.00215   -0.02134    0.03790
 54 Pd    0.03220   -0.00046   -0.01078
 55 Pd   -0.00495   -0.02353   -0.00674
 56 Pd    0.00826   -0.02045    0.00621
 57 Pd    0.02060   -0.00370   -0.02417
 58 Pd   -0.00069    0.01714   -0.00885
 59 Au   -0.00264    0.01387   -0.06252
 60 Pd   -0.00104    0.01702   -0.04112
 61 Pd   -0.00380   -0.01257   -0.01741
 62 Pd    0.00022    0.02839   -0.04361
 63 Pd    0.02398   -0.03996   -0.00794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.749786   -0.000243    9.865638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150763    2.468394   10.000900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570916    0.005530   10.024586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957396    2.449570   10.015859    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358708    3.267265   12.331687    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957709    0.828129   12.339440    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544997    3.253365   12.335074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125369    0.818761   12.312450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533472    1.619861   14.647391    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951394    4.098875   14.669729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380456    1.621192   14.650305    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792565    4.083287   14.668083    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244696    4.923077   16.957731    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.826441    2.437079   17.086857    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408928    4.962403   17.126236    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958605    2.409981   17.104497    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543201    4.880431    9.991145    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957959    7.331259    9.864368    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387240    4.888634   10.009313    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.836996    7.359057   10.015276    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216179    8.206311   12.322754    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779635    5.737952   12.319024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386685    8.188302   12.274092    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974150    5.743325   12.306722    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372595    6.553205   14.637230    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793213    9.021707   14.603979    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213148    6.552475   14.631583    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640684    9.023773   14.609389    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375455   -0.036426   16.924751    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638015    7.382334   16.942141    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539626   -0.035931   16.924923    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802713    7.403540   16.953959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347828   -0.000758   10.027627    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.758908    2.463350    9.983351    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.822332    0.006504    9.863689    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295497    2.499348    9.821095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713964    3.254575   12.304135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295890    0.821903   12.251824    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207885    3.274756   12.297148    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785238    0.808847   12.314834    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202387    1.641244   14.629705    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647518    4.080852   14.615262    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716874    1.646905   14.615564    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105147    4.085626   14.670510    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505571    4.962261   17.124115    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.090910    2.435790   17.084938    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678064    4.940902   16.935063    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284984    2.456527   16.917691    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210683    4.947054    9.989210    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633980    7.374042   10.034162    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708017    4.929048    9.986409    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.081488    7.371666    9.993673    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537862    8.202576   12.273532    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.129129    5.722611   12.319463    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045730    8.208403   12.334760    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632089    5.741690   12.314201    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061097    6.563522   14.626917    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463757    9.011335   14.606588    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528981    6.556987   14.651702    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.957129    9.016888   14.604777    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702853   -0.014612   16.945288    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961596    7.395485   16.970565    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859222   -0.022945   16.945998    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099656    7.396405   16.931866    ( 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 19:41:11  -185.970897  -2.76
iter:   2 19:43:53  -187.456890  -2.87  -2.57
iter:   3 19:46:25  -185.794968  -3.21  -2.20
iter:   4 19:48:52  -185.680705  -4.13  -2.81
iter:   5 19:51:31  -185.676227c -4.46  -3.15
iter:   6 19:53:59  -185.669249c -4.83  -3.25
iter:   7 19:56:31  -185.667700c -5.11  -3.39
iter:   8 19:58:50  -185.667279c -5.57  -3.50
iter:   9 20:01:15  -185.667804c -5.63  -3.57
iter:  10 20:03:37  -185.666995c -5.65  -3.54
iter:  11 20:06:03  -185.666361c -5.70  -3.68
iter:  12 20:08:34  -185.666115c -6.32  -3.92
iter:  13 20:10:53  -185.666226c -6.49  -3.98
iter:  14 20:13:05  -185.666103c -6.54  -4.02c
iter:  15 20:15:17  -185.665974c -6.55  -4.16c
iter:  16 20:17:33  -185.665971c -6.78  -4.09c
iter:  17 20:19:40  -185.665841c -7.02  -4.22c
iter:  18 20:21:43  -185.665741c -7.14  -4.45c
iter:  19 20:23:59  -185.665780c -7.46c -4.57c

Converged after 19 iterations.

Dipole moment: (-30.464095, 7.476785, -0.014657) |e|*Ang

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

Kinetic:       -350.377142
Potential:      +74.467154
External:        +0.000000
XC:             +96.289373
Entropy (-ST):   -3.479276
Local:           -4.305527
--------------------------
Free energy:   -187.405418
Extrapolated:  -185.665780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45606    1.43558
  0   476     -0.43827    1.36079
  0   477     -0.41562    1.25856
  0   478     -0.40975    1.23096

  1   475     -0.38354    1.10378
  1   476     -0.36848    1.02884
  1   477     -0.36127    0.99280
  1   478     -0.34658    0.91953


Fermi level: -0.36271

No gap

Forces in eV/Ang:
  0 Au   -0.00228    0.00373   -0.00648
  1 Pd    0.00782    0.00430    0.01322
  2 Pd   -0.01135   -0.00278    0.01485
  3 Pd    0.00248    0.01620    0.07352
  4 Pd    0.01184    0.00855    0.02633
  5 Pd    0.00045   -0.01675    0.00693
  6 Pd   -0.00260   -0.00237    0.01722
  7 Pd    0.01636    0.00221    0.00968
  8 Pd   -0.00794   -0.01627   -0.01197
  9 Au    0.00696    0.00175   -0.00859
 10 Pd    0.00102   -0.01684   -0.01012
 11 Pd    0.02149    0.00443   -0.01032
 12 Pd   -0.00666   -0.01723    0.00586
 13 Au    0.01781   -0.00686   -0.02697
 14 Au    0.00149    0.00086    0.00242
 15 Au    0.00070    0.00860    0.02906
 16 Pd    0.00096    0.01046    0.03549
 17 Au    0.00862   -0.01566    0.01617
 18 Pd   -0.00237    0.01503    0.03564
 19 Pd   -0.02147   -0.01520   -0.00933
 20 Pd    0.00513   -0.01294   -0.01581
 21 Pd    0.00447    0.00721   -0.00216
 22 Pd    0.00559   -0.01681    0.00469
 23 Pd    0.00348   -0.01584    0.03677
 24 Pd    0.00641    0.02075   -0.01377
 25 Pd    0.01248   -0.00698   -0.00357
 26 Au    0.01235    0.00329    0.00010
 27 Pd    0.00222   -0.01074    0.01242
 28 Pd    0.01060    0.00916    0.01277
 29 Pd    0.00093   -0.00376   -0.01958
 30 Pd   -0.01555    0.01681    0.01633
 31 Pd   -0.00997   -0.01392   -0.00704
 32 Pd    0.01413    0.00713    0.00455
 33 Pd   -0.00553    0.00840    0.01547
 34 Au   -0.00045   -0.00618   -0.01216
 35 Au   -0.00183   -0.00277    0.02148
 36 Pd    0.00930    0.01368    0.01076
 37 Pd   -0.00192    0.00502    0.01199
 38 Au   -0.01633    0.00448    0.01439
 39 Pd   -0.01474    0.00471    0.00819
 40 Pd    0.01130    0.00104   -0.03286
 41 Pd    0.00462    0.00831    0.01007
 42 Pd   -0.01211    0.00650   -0.03731
 43 Pd   -0.02066    0.00650   -0.02079
 44 Au   -0.00234    0.00762    0.00230
 45 Au   -0.02053    0.00099   -0.02761
 46 Pd   -0.00088   -0.02603    0.00712
 47 Pd    0.00053    0.01366   -0.00601
 48 Pd   -0.00550   -0.00865    0.00463
 49 Pd   -0.00150    0.00216   -0.00241
 50 Pd    0.00877   -0.00446    0.00953
 51 Pd    0.02834   -0.02034   -0.00971
 52 Pd   -0.00678   -0.01546    0.00497
 53 Au   -0.01863    0.01043    0.00448
 54 Pd   -0.00197   -0.00668   -0.01728
 55 Pd    0.00216    0.01185   -0.01595
 56 Pd   -0.01262   -0.00254    0.01002
 57 Pd   -0.01359   -0.00671   -0.00323
 58 Pd   -0.00844    0.02390   -0.01391
 59 Au   -0.00595   -0.00541   -0.03609
 60 Pd   -0.00654    0.00733   -0.05051
 61 Pd   -0.00498    0.01224   -0.03627
 62 Pd    0.00928    0.01666   -0.05288
 63 Pd    0.00744   -0.01065   -0.01248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.748760    0.000248    9.862814    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150945    2.468516   10.001926    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568756    0.005091   10.026139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957815    2.451530   10.024770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359751    3.269363   12.337376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957953    0.827107   12.341748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545207    3.254145   12.339560    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126807    0.819232   12.313100    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532296    1.618850   14.648075    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952324    4.099948   14.671276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380656    1.620107   14.651204    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795084    4.083428   14.668478    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243010    4.920607   16.958449    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.828221    2.436550   17.084827    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408836    4.962038   17.128257    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958715    2.411937   17.109762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543492    4.882223    9.995530    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958913    7.329773    9.864939    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386934    4.890934   10.013791    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.833690    7.357687   10.013889    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216288    8.204297   12.321360    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780037    5.737738   12.320057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386224    8.186025   12.272781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974434    5.740926   12.312064    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372895    6.555230   14.636419    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793491    9.020297   14.602692    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213992    6.552247   14.631564    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640874    9.022484   14.610964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376573   -0.034163   16.926285    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637891    7.381677   16.939611    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537870   -0.032794   16.926919    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801138    7.400974   16.952969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350464    0.000116   10.028252    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.758965    2.464039    9.984704    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.823047    0.005794    9.860363    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295083    2.498623    9.821640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714893    3.256372   12.304498    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295470    0.822979   12.250394    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205841    3.275251   12.298500    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784119    0.809796   12.315175    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203854    1.641733   14.625145    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647565    4.081514   14.615200    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715219    1.647584   14.610721    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103102    4.086303   14.669610    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505809    4.962774   17.126313    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.088879    2.436253   17.082880    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678638    4.937402   16.935849    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285017    2.458229   16.916335    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210364    4.945297    9.989547    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633799    7.374321   10.033972    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709066    4.928126    9.987460    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085763    7.369578    9.992388    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537860    8.200318   12.271929    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127412    5.723041   12.321019    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046456    8.207255   12.332681    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632329    5.742149   12.312463    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059779    6.562633   14.627668    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463340    9.010572   14.605161    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528413    6.559335   14.650474    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956395    9.016685   14.598404    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702006   -0.013362   16.938639    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960949    7.396383   16.966305    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860235   -0.020547   16.939108    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100998    7.394344   16.930382    ( 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 20:27:09  -185.745240  -3.49
iter:   2 20:29:11  -185.805833  -3.56  -2.87
iter:   3 20:31:13  -185.791682c -3.92  -2.79
iter:   4 20:33:27  -185.671262c -4.53  -2.76
iter:   5 20:35:42  -185.670859c -5.41  -3.61
iter:   6 20:37:53  -185.670803c -5.69  -3.69
iter:   7 20:39:59  -185.670600c -5.86  -3.81
iter:   8 20:42:06  -185.670678c -6.02  -3.96
iter:   9 20:44:12  -185.670661c -6.51  -4.11c
iter:  10 20:46:15  -185.670638c -6.59  -4.17c
iter:  11 20:48:21  -185.670509c -6.65  -4.05c
iter:  12 20:50:27  -185.670451c -6.83  -4.36c
iter:  13 20:52:35  -185.670415c -7.28  -4.49c
iter:  14 20:54:41  -185.670436c -7.57c -4.60c

Converged after 14 iterations.

Dipole moment: (-30.598516, 6.907429, -0.015353) |e|*Ang

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

Kinetic:       -349.440279
Potential:      +73.654638
External:        +0.000000
XC:             +96.159968
Entropy (-ST):   -3.478069
Local:           -4.305728
--------------------------
Free energy:   -187.409471
Extrapolated:  -185.670436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45641    1.43974
  0   476     -0.43771    1.36132
  0   477     -0.41428    1.25546
  0   478     -0.40962    1.23354

  1   475     -0.38325    1.10572
  1   476     -0.36783    1.02898
  1   477     -0.36063    0.99302
  1   478     -0.34600    0.91999


Fermi level: -0.36203

No gap

Forces in eV/Ang:
  0 Au    0.00245    0.00079    0.00843
  1 Pd    0.01188    0.00194    0.01638
  2 Pd    0.00491    0.00378    0.01707
  3 Pd    0.00038    0.00588    0.05136
  4 Pd    0.01112   -0.01363   -0.00144
  5 Pd   -0.00115   -0.02442   -0.00619
  6 Pd   -0.01239   -0.00835   -0.00194
  7 Pd    0.00245   -0.01132   -0.00106
  8 Pd    0.01051   -0.00892   -0.00506
  9 Au   -0.00390   -0.01268    0.01861
 10 Pd   -0.01287   -0.00920   -0.00526
 11 Pd    0.00180    0.01301   -0.00742
 12 Pd    0.00028    0.00338    0.00024
 13 Au    0.00052   -0.00487   -0.02273
 14 Au   -0.00320   -0.00040   -0.00718
 15 Au   -0.00268    0.00220    0.00522
 16 Pd    0.00254   -0.00522    0.03023
 17 Au    0.00478   -0.00304    0.01361
 18 Pd   -0.00468   -0.00654    0.02332
 19 Pd   -0.00140   -0.00555   -0.00191
 20 Pd    0.00503   -0.00058   -0.01514
 21 Pd    0.01464    0.01852   -0.00826
 22 Pd    0.01751    0.00975    0.00448
 23 Pd   -0.00928    0.00122    0.01092
 24 Pd    0.01466    0.00375   -0.00435
 25 Pd    0.02192    0.00383    0.00821
 26 Au    0.00428    0.00033    0.00306
 27 Pd   -0.00079    0.00102    0.01394
 28 Pd    0.00204   -0.00505    0.00113
 29 Pd    0.00097    0.00482   -0.01386
 30 Pd   -0.00742   -0.00173    0.00048
 31 Pd   -0.00069    0.00665   -0.01095
 32 Pd   -0.00596    0.00521    0.00826
 33 Pd   -0.00796    0.00465    0.01972
 34 Au   -0.00133   -0.00415    0.00316
 35 Au    0.00027    0.00204    0.02900
 36 Pd   -0.00730    0.00441    0.00425
 37 Pd    0.00256   -0.00544    0.00970
 38 Au    0.01001    0.00751   -0.00270
 39 Pd   -0.00497   -0.01056   -0.00213
 40 Pd    0.00334   -0.00438   -0.00953
 41 Pd    0.00282    0.01395    0.01003
 42 Pd   -0.00194   -0.00170   -0.01487
 43 Pd    0.00475    0.00813   -0.01640
 44 Au   -0.00203    0.00048   -0.01210
 45 Au   -0.00140   -0.00165   -0.02653
 46 Pd   -0.00203   -0.00146    0.00411
 47 Pd   -0.00039   -0.00455   -0.00673
 48 Pd   -0.00042   -0.00215    0.01284
 49 Pd    0.00214    0.00257    0.00245
 50 Pd   -0.00045   -0.00450    0.00984
 51 Pd    0.00660   -0.00982   -0.00115
 52 Pd   -0.01420    0.00610    0.00230
 53 Au   -0.00805    0.01238   -0.00318
 54 Pd   -0.01017    0.00226   -0.01424
 55 Pd   -0.00536    0.00632   -0.01134
 56 Pd   -0.00584    0.00353    0.01190
 57 Pd   -0.02742   -0.00200    0.00839
 58 Pd   -0.01049   -0.00220   -0.00728
 59 Au    0.00276    0.00019   -0.01303
 60 Pd   -0.00671   -0.00234   -0.04249
 61 Pd   -0.00060    0.01424   -0.02838
 62 Pd    0.01085   -0.00010   -0.04007
 63 Pd   -0.00267    0.00633   -0.01320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.748113    0.000725    9.865870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.151973    2.468527   10.004761    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567195    0.005203   10.028671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958152    2.453777   10.036845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362076    3.269006   12.340295    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958054    0.822744   12.341831    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543570    3.253900   12.341570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128163    0.818140   12.314325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533231    1.616590   14.645876    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952714    4.098963   14.670147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378845    1.617665   14.649097    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797520    4.085943   14.665175    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241241    4.919538   16.958789    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829144    2.435715   17.076724    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.408284    4.961583   17.124001    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958365    2.413144   17.110053    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544007    4.883379   10.002513    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960223    7.329034    9.870811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385703    4.892031   10.019497    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830663    7.356452   10.012414    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216914    8.202644   12.317989    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782683    5.740350   12.319364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388812    8.185907   12.275164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973202    5.738826   12.317831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375474    6.557188   14.634388    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797021    9.020009   14.603927    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214855    6.552022   14.632022    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640931    9.022130   14.614628    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377322   -0.032590   16.928093    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637967    7.381764   16.936543    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535980   -0.030170   16.928992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799778    7.399436   16.950847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352138    0.001364   10.028962    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.758577    2.464857    9.988554    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.823427    0.004405    9.862435    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.294927    2.497813    9.830850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714595    3.258752   12.306742    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295447    0.822609   12.255039    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205848    3.277227   12.300927    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782440    0.808803   12.315873    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205761    1.641383   14.620939    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647797    4.084066   14.617268    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713426    1.647564   14.605720    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102213    4.088397   14.664272    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505676    4.963019   17.121469    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.087754    2.436419   17.074299    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.679401    4.934633   16.937356    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284863    2.458597   16.915663    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210250    4.943322    9.991891    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633911    7.374729   10.033232    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709299    4.926463    9.989772    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.090146    7.367181    9.991493    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535323    8.199618   12.273787    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124889    5.725266   12.321812    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045631    8.206857   12.328980    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631602    5.743164   12.309788    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058367    6.562267   14.630266    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458869    9.009858   14.606236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526607    6.560564   14.647700    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956547    9.016432   14.593454    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700659   -0.012574   16.929043    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960442    7.398238   16.959342    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862505   -0.018474   16.929721    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102045    7.393126   16.928096    ( 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 20:57:47  -185.771569  -3.28
iter:   2 20:59:56  -185.807026  -3.44  -2.75
iter:   3 21:02:05  -185.829761c -3.84  -2.80
iter:   4 21:04:17  -185.673922c -4.42  -2.71
iter:   5 21:06:31  -185.672726c -5.12  -3.44
iter:   6 21:08:44  -185.672931c -5.40  -3.58
iter:   7 21:10:56  -185.672911c -5.65  -3.71
iter:   8 21:13:07  -185.673054c -5.95  -3.82
iter:   9 21:15:24  -185.673021c -6.18  -3.91
iter:  10 21:17:39  -185.672871c -6.20  -4.00c
iter:  11 21:19:59  -185.672870c -6.51  -3.98
iter:  12 21:22:18  -185.672812c -6.81  -4.23c
iter:  13 21:24:38  -185.672757c -6.98  -4.36c
iter:  14 21:26:58  -185.672841c -7.10  -4.48c
iter:  15 21:29:16  -185.672863c -7.34  -4.57c
iter:  16 21:31:36  -185.672839c -7.59c -4.64c

Converged after 16 iterations.

Dipole moment: (-30.513500, 6.321179, -0.016529) |e|*Ang

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

Kinetic:       -346.473684
Potential:      +71.151223
External:        +0.000000
XC:             +95.703106
Entropy (-ST):   -3.479633
Local:           -4.313668
--------------------------
Free energy:   -187.412656
Extrapolated:  -185.672839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45584    1.44410
  0   476     -0.43634    1.36255
  0   477     -0.41172    1.25124
  0   478     -0.40829    1.23508

  1   475     -0.38226    1.10897
  1   476     -0.36653    1.03079
  1   477     -0.35898    0.99304
  1   478     -0.34482    0.92241


Fermi level: -0.36037

No gap

Forces in eV/Ang:
  0 Au   -0.00281    0.00099    0.00001
  1 Pd    0.00104    0.00138    0.01378
  2 Pd    0.00963    0.00251    0.00512
  3 Pd    0.00058    0.00027    0.02655
  4 Pd    0.00534   -0.00697    0.01168
  5 Pd   -0.00121   -0.00921    0.01091
  6 Pd   -0.00645   -0.00805    0.01147
  7 Pd   -0.00594   -0.00308   -0.00235
  8 Pd    0.00356    0.00618    0.00407
  9 Au    0.00063   -0.00620    0.03068
 10 Pd    0.00259    0.00898    0.00432
 11 Pd   -0.01300   -0.00099    0.00297
 12 Pd    0.00812    0.00377    0.00084
 13 Au   -0.00909    0.00349   -0.00863
 14 Au   -0.00987   -0.00273    0.00109
 15 Au   -0.00116    0.00461    0.00744
 16 Pd    0.00188   -0.00796    0.01968
 17 Au    0.00250    0.00481    0.00654
 18 Pd    0.00084   -0.00899    0.02226
 19 Pd    0.00804   -0.00407   -0.00221
 20 Pd    0.00492   -0.00154    0.01039
 21 Pd   -0.00624    0.00965   -0.00184
 22 Pd    0.00403    0.00146   -0.00437
 23 Pd    0.00512    0.01452    0.00357
 24 Pd   -0.00161   -0.01242   -0.00508
 25 Pd    0.01541    0.00182   -0.00668
 26 Au    0.00700    0.00331   -0.00912
 27 Pd   -0.00324   -0.00815   -0.00686
 28 Pd    0.00046   -0.00669    0.00392
 29 Pd    0.00002    0.00227    0.00700
 30 Pd   -0.00125   -0.00924    0.00274
 31 Pd    0.00342    0.01251   -0.00099
 32 Pd   -0.00771   -0.00306    0.00071
 33 Pd    0.00135   -0.00024    0.01501
 34 Au    0.00415    0.00440   -0.00151
 35 Au    0.00131   -0.00580    0.00490
 36 Pd   -0.00552   -0.00428    0.00259
 37 Pd   -0.00243   -0.00490   -0.01609
 38 Au    0.00922   -0.00473   -0.00198
 39 Pd    0.00850   -0.00368    0.00128
 40 Pd   -0.01289    0.00530   -0.00161
 41 Pd    0.00482    0.00473    0.00901
 42 Pd    0.00942    0.01224   -0.00105
 43 Pd    0.00356   -0.00219    0.00782
 44 Au    0.00333   -0.00340   -0.00255
 45 Au    0.00470    0.00400   -0.01120
 46 Pd   -0.00566    0.00444   -0.00018
 47 Pd    0.00011   -0.00018   -0.01659
 48 Pd   -0.00352    0.00692    0.00062
 49 Pd    0.00586   -0.00320   -0.00600
 50 Pd    0.00050    0.00163   -0.00085
 51 Pd   -0.00958   -0.00220   -0.00431
 52 Pd   -0.00302    0.00860   -0.00091
 53 Au   -0.00470    0.00938   -0.00222
 54 Pd   -0.00919   -0.00359    0.01015
 55 Pd    0.00149    0.00812    0.01276
 56 Pd   -0.00446    0.00243   -0.00803
 57 Pd   -0.00985   -0.00167   -0.00755
 58 Pd    0.00234   -0.00584    0.00059
 59 Au   -0.00487   -0.01221   -0.01323
 60 Pd    0.00086    0.00022   -0.01859
 61 Pd   -0.00107   -0.00233   -0.01315
 62 Pd   -0.00234   -0.00640   -0.01951
 63 Pd   -0.00445    0.01205   -0.00414

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    79.913    79.913   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    349.581   349.581   1.2% |
Hamiltonian:                                44.612     0.188   0.0% |
 Atomic:                                     8.796     6.276   0.0% |
  XC Correction:                             2.521     2.521   0.0% |
 Calculate atomic Hamiltonians:             27.371    27.371   0.1% |
 Communicate:                                0.120     0.120   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 8.029     8.029   0.0% |
LCAO initialization:                       286.614     0.414   0.0% |
 LCAO eigensolver:                          11.772     0.004   0.0% |
  Calculate projections:                     0.158     0.158   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.575     1.575   0.0% |
  Potential matrix:                          9.822     9.822   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             271.762   271.762   0.9% |
 Set positions (LCAO WFS):                   2.666     0.587   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.561     1.561   0.0% |
  ST tci:                                    0.421     0.421   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                1.839     1.839   0.0% |
Redistribute:                                0.120     0.120   0.0% |
SCF-cycle:                               28448.664   945.965   3.2% ||
 Davidson:                               24676.122  4968.255  16.9% |------|
  Apply H:                                2045.833  1999.516   6.8% |--|
   HMM T:                                   46.318    46.318   0.2% |
  Subspace diag:                          3899.451     0.057   0.0% |
   calc_h_matrix:                         2753.875   759.687   2.6% ||
    Apply H:                              1994.189  1948.655   6.6% |--|
     HMM T:                                 45.534    45.534   0.2% |
   diagonalize:                             70.997    70.997   0.2% |
   rotate_psi:                            1074.522  1074.522   3.7% ||
  calc. matrices:                         8751.705  4685.254  16.0% |-----|
   Apply H:                               4066.451  3974.320  13.5% |----|
    HMM T:                                  92.132    92.132   0.3% |
  diagonalize:                            2849.530  2849.530   9.7% |---|
  rotate_psi:                             2161.348  2161.348   7.4% |--|
 Density:                                 1833.184     0.012   0.0% |
  Atomic density matrices:                   5.290     5.290   0.0% |
  Mix:                                     731.539   731.539   2.5% ||
  Multipole moments:                         0.218     0.218   0.0% |
  Pseudo density:                         1096.124  1096.112   3.7% ||
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              902.032     4.030   0.0% |
  Atomic:                                  147.922    91.873   0.3% |
   XC Correction:                           56.049    56.049   0.2% |
  Calculate atomic Hamiltonians:           569.913   569.913   1.9% ||
  Communicate:                               0.897     0.897   0.0% |
  Poisson:                                   2.207     2.207   0.0% |
  XC 3D grid:                              177.063   177.063   0.6% |
 Orthonormalize:                            91.361     0.005   0.0% |
  calc_s_matrix:                            17.420    17.420   0.1% |
  inverse-cholesky:                          1.041     1.041   0.0% |
  projections:                              48.660    48.660   0.2% |
  rotate_psi_s:                             24.235    24.235   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     124.905   124.905   0.4% |
-------------------------------------------------------------------
Total:                                             29336.251 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:32:15 2023
