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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 12:37:43 2023
Arch:   x86_64
Pid:    81691
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.07 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:45:10  -235.767797
iter:   2 12:47:47  -220.395578  -1.30  -1.20
iter:   3 12:50:26  -231.854367  -1.37  -1.26
iter:   4 12:53:06  -207.788991  -1.22  -1.24
iter:   5 12:55:46  -196.680027  -0.75  -1.37
iter:   6 12:58:27  -190.163729  -1.77  -1.70
iter:   7 13:01:07  -185.415639  -2.07  -1.78
iter:   8 13:03:40  -183.393306  -2.25  -1.84
iter:   9 13:06:16  -184.073424  -2.23  -1.94
iter:  10 13:08:55  -182.372387  -2.44  -2.00
iter:  11 13:11:31  -182.083647  -3.21  -2.11
iter:  12 13:14:14  -181.964435c -3.17  -2.15
iter:  13 13:16:47  -181.767314c -3.05  -2.23
iter:  14 13:19:22  -181.701486c -3.04  -2.33
iter:  15 13:21:59  -181.799426c -3.47  -2.49
iter:  16 13:24:36  -181.588257c -3.48  -2.51
iter:  17 13:27:12  -181.560529c -3.79  -2.71
iter:  18 13:29:49  -181.544962c -4.02  -2.86
iter:  19 13:32:28  -181.540747c -4.55  -2.97
iter:  20 13:35:16  -181.534742c -4.56  -3.06
iter:  21 13:38:43  -181.536909c -4.59  -3.17
iter:  22 13:41:48  -181.534360c -5.18  -3.24
iter:  23 13:44:29  -181.532974c -5.20  -3.28
iter:  24 13:47:05  -181.532029c -5.54  -3.45
iter:  25 13:49:42  -181.534319c -5.45  -3.55
iter:  26 13:52:19  -181.532296c -6.04  -3.59
iter:  27 13:54:57  -181.532777c -6.06  -3.72
iter:  28 13:57:34  -181.532373c -5.91  -3.78
iter:  29 14:00:13  -181.532724c -6.46  -3.80
iter:  30 14:02:53  -181.532308c -6.55  -3.90
iter:  31 14:05:33  -181.532534c -6.55  -4.01c
iter:  32 14:08:11  -181.532019c -6.56  -4.10c
iter:  33 14:10:48  -181.532263c -6.80  -4.09c
iter:  34 14:13:23  -181.532146c -6.98  -4.30c
iter:  35 14:16:05  -181.532544c -6.92  -4.37c
iter:  36 14:18:43  -181.532144c -7.10  -4.29c
iter:  37 14:21:20  -181.532209c -7.86c -4.60c

Converged after 37 iterations.

Dipole moment: (-30.015927, -1.107912, 0.068610) |e|*Ang

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

Kinetic:       -305.544135
Potential:      +37.398617
External:        +0.000000
XC:             +92.806527
Entropy (-ST):   -3.491444
Local:           -4.447495
--------------------------
Free energy:   -183.277931
Extrapolated:  -181.532209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49962    1.45731
  0   470     -0.49051    1.42054
  0   471     -0.45645    1.27111
  0   472     -0.45201    1.25040

  1   469     -0.44546    1.21948
  1   470     -0.43753    1.18142
  1   471     -0.41511    1.07124
  1   472     -0.40601    1.02585


Fermi level: -0.40084

No gap

Forces in eV/Ang:
  0 Pd   -0.00747    0.08503   -0.03968
  1 Pd   -0.21730   -0.02613   -0.05769
  2 Pd   -0.02896   -0.08703   -0.20987
  3 Au   -0.18011   -0.20762   -0.65689
  4 Pd    0.11559    0.14883    0.61162
  5 Au    0.08640    0.15382    0.04124
  6 Pd   -0.16097    0.21419    0.33042
  7 Au   -0.27636    0.01664    0.03493
  8 Pd   -0.07569    0.26450    0.27306
  9 Pd    0.13682    0.07434    0.15182
 10 Pd    0.15707    0.28458    0.18382
 11 Pd   -0.14555    0.05360    0.20412
 12 Pd   -0.06136   -0.02197   -0.25063
 13 Pd    0.06057   -0.04166   -0.26608
 14 Pd   -0.03817   -0.03425   -0.24742
 15 Au   -0.32572    0.17508   -0.46096
 16 Pd   -0.07227    0.12714    0.03790
 17 Au    0.11872    0.18376   -0.50132
 18 Au    0.08674    0.16082   -0.46262
 19 Pd   -0.25022   -0.14009    0.06074
 20 Pd   -0.06567   -0.03842    0.43776
 21 Pd   -0.16803   -0.04454    0.20829
 22 Pd   -0.03043    0.13209    0.48108
 23 Pd    0.12031   -0.19657    0.01903
 24 Pd   -0.18118   -0.10639    0.10458
 25 Pd   -0.25014   -0.14615    0.15773
 26 Au   -0.09760   -0.05635    0.44040
 27 Pd    0.10043    0.07079   -0.00507
 28 Pd   -0.08779    0.00515    0.00778
 29 Pd   -0.10237    0.05129    0.01106
 30 Pd    0.09627    0.02296   -0.21083
 31 Pd   -0.04952   -0.18317   -0.21868
 32 Au    0.22444    0.00337   -0.47968
 33 Au    0.13022   -0.15555   -0.44957
 34 Pd    0.17707    0.09856    0.05427
 35 Pd   -0.01664   -0.01306    0.11579
 36 Pd   -0.02622    0.04003    0.25672
 37 Pd    0.06822   -0.06205    0.19629
 38 Pd    0.17136    0.05915    0.36608
 39 Pd   -0.02651    0.01840   -0.05485
 40 Pd   -0.15096   -0.14332   -0.04546
 41 Pd   -0.06778    0.01875    0.07726
 42 Pd    0.14934   -0.04703   -0.14749
 43 Pd    0.01364   -0.10371   -0.22373
 44 Pd    0.06439   -0.12220   -0.09189
 45 Au   -0.01032   -0.00639    0.42087
 46 Pd   -0.10418   -0.12423   -0.07510
 47 Pd    0.18267   -0.03197   -0.07088
 48 Pd    0.05786    0.03969   -0.18259
 49 Pd   -0.04866   -0.08720   -0.02320
 50 Pd   -0.01746   -0.03452   -0.05374
 51 Pd    0.17075   -0.08315    0.26734
 52 Pd    0.16485   -0.08399    0.21566
 53 Au    0.33217   -0.09651   -0.18821
 54 Au   -0.09984   -0.23850    0.00568
 55 Pd    0.15723   -0.07205    0.11555
 56 Pd    0.25422    0.04871    0.11722
 57 Pd   -0.00321   -0.09292   -0.14111
 58 Pd   -0.01406    0.09027   -0.20376
 59 Pd    0.06973    0.11360   -0.09953
 60 Au    0.04324   -0.08599    0.25517
 61 Pd   -0.05659    0.15735   -0.08229
 62 Pd   -0.00553    0.09946   -0.05749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701525    0.008503    9.996032    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099306    2.454759    9.994231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536905   -0.008703    9.979013    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.940554    2.436610    9.934311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388888    3.291380   12.377995    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967205    0.834506   12.320957    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523703    3.297915   12.349875    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.093401    0.820788   12.320326    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532232    1.664698   14.660971    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972247    4.103054   14.648847    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393036    1.666706   14.652047    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781538    4.100980   14.654077    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208722    4.912547   16.925435    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802151    2.453207   16.923890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954748    2.453947   16.925756    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.507228    4.932252    9.953904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951338    7.384830   10.003790    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.389202    4.933120    9.949868    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.804768    7.388198    9.953738    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.189836    8.177231   12.322906    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789526    5.730026   12.360608    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360526    8.186786   12.337662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955522    5.747077   12.364940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.389360    6.533335   14.635569    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777976    8.999726   14.644123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.189844    6.538377   14.649438    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623863    9.004729   14.677705    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387373    0.007079   16.949991    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624844    7.372631   16.951276    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529563    0.005129   16.951603    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805721    7.374412   16.929414    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372377   -0.018317    9.978132    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.818538    2.457709    9.952032    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.877765   -0.015555    9.955043    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301214    2.467228   10.005427    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700607    3.275190   12.328412    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280885    0.823127   12.342504    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.221681    3.270291   12.336462    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.813230    0.825039   12.353441    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.212207    1.640088   14.628180    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618527    4.081288   14.629119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695493    1.640123   14.641391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135970    4.090917   14.618916    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.541165    4.904373   16.928125    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127475    2.445152   16.941309    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.701240    4.914106   16.992585    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273089    2.444949   16.942987    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.233125    4.911547    9.992912    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639409    7.376085    9.981741    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.697406    4.906025    9.997680    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119290    7.368664    9.994626    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556876    8.182926   12.343566    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.137522    5.725469   12.338398    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.085604    8.181589   12.298011    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.623639    5.710018   12.317401    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068110    6.545787   14.645220    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.496573    9.015235   14.645387    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539480    6.543700   14.619554    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957159    9.019391   14.613289    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709245    0.011360   16.940545    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.962889    7.363517   16.976015    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859084    0.015735   16.942268    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.120483    7.382062   16.944749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:25:09  -204.643792  -1.35
iter:   2 14:27:47  -248.873353  -0.99  -1.65
iter:   3 14:30:24  -187.215162  -1.68  -1.43
iter:   4 14:33:01  -182.840385  -2.21  -2.03
iter:   5 14:35:40  -182.320628  -2.94  -2.31
iter:   6 14:38:18  -182.179948  -3.13  -2.42
iter:   7 14:40:55  -181.984434c -3.64  -2.44
iter:   8 14:43:31  -181.902385c -3.52  -2.62
iter:   9 14:46:05  -181.879293c -3.79  -2.79
iter:  10 14:48:41  -181.867273c -4.17  -2.93
iter:  11 14:51:16  -181.867417c -4.70  -3.05
iter:  12 14:53:51  -181.862132c -5.00  -3.08
iter:  13 14:56:32  -181.868570c -4.54  -3.16
iter:  14 14:59:09  -181.868596c -4.83  -3.13
iter:  15 15:01:48  -181.858938c -5.03  -3.20
iter:  16 15:04:24  -181.858418c -5.43  -3.43
iter:  17 15:07:02  -181.858054c -5.66  -3.43
iter:  18 15:09:39  -181.857023c -5.65  -3.55
iter:  19 15:12:17  -181.856832c -5.62  -3.58
iter:  20 15:14:56  -181.857969c -5.63  -3.59
iter:  21 15:17:34  -181.856412c -6.03  -3.69
iter:  22 15:20:09  -181.856313c -6.19  -3.85
iter:  23 15:22:44  -181.857078c -6.02  -3.93
iter:  24 15:25:20  -181.856564c -6.62  -4.06c
iter:  25 15:27:54  -181.856598c -6.89  -4.17c
iter:  26 15:30:28  -181.856880c -6.99  -4.22c
iter:  27 15:33:04  -181.856637c -7.17  -4.17c
iter:  28 15:35:42  -181.856705c -7.05  -4.30c
iter:  29 15:38:19  -181.856911c -7.24  -4.40c
iter:  30 15:40:58  -181.856727c -7.43c -4.45c

Converged after 30 iterations.

Dipole moment: (-30.206429, -0.962583, 0.088435) |e|*Ang

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

Kinetic:       -323.247313
Potential:      +52.784212
External:        +0.000000
XC:             +94.803446
Entropy (-ST):   -3.499128
Local:           -4.447508
--------------------------
Free energy:   -183.606291
Extrapolated:  -181.856727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50189    1.44464
  0   470     -0.49549    1.41860
  0   471     -0.46142    1.26887
  0   472     -0.45686    1.24757

  1   469     -0.45022    1.21619
  1   470     -0.44366    1.18468
  1   471     -0.41818    1.05939
  1   472     -0.41389    1.03796


Fermi level: -0.40629

No gap

Forces in eV/Ang:
  0 Pd   -0.02276    0.02953    0.00845
  1 Pd   -0.04669   -0.00006    0.01240
  2 Pd   -0.01658   -0.02286   -0.03504
  3 Au   -0.02388    0.07263   -0.19774
  4 Pd    0.00934    0.08931   -0.07428
  5 Au   -0.01853    0.02285    0.03607
  6 Pd    0.06730    0.04395   -0.10510
  7 Au    0.06134   -0.01986    0.03968
  8 Pd   -0.01011    0.00627   -0.00743
  9 Pd    0.07828    0.07918    0.18803
 10 Pd   -0.00813   -0.01844    0.07423
 11 Pd   -0.03613    0.02956    0.22496
 12 Pd   -0.01885   -0.04440   -0.11890
 13 Pd    0.04758    0.00725   -0.09570
 14 Pd    0.00868   -0.01489   -0.07381
 15 Au    0.01372   -0.00791   -0.15804
 16 Pd    0.00949   -0.00752    0.09769
 17 Au   -0.04479   -0.00474   -0.07417
 18 Au    0.00942    0.02382   -0.17769
 19 Pd   -0.00654   -0.01819    0.03831
 20 Pd   -0.07581   -0.01918   -0.04429
 21 Pd   -0.01133   -0.06227   -0.03205
 22 Pd    0.03557   -0.06242   -0.04623
 23 Pd   -0.05255   -0.03968    0.20053
 24 Pd   -0.07504    0.00465    0.00456
 25 Pd    0.03246   -0.05423    0.02262
 26 Au    0.02943    0.01457   -0.08333
 27 Pd    0.05855    0.05781    0.03232
 28 Pd   -0.02533   -0.05238    0.06846
 29 Pd   -0.07295    0.03310    0.08641
 30 Pd    0.00595    0.02378   -0.06729
 31 Pd    0.03264   -0.00897   -0.07259
 32 Au   -0.00753   -0.02170   -0.10511
 33 Au    0.00915   -0.00847   -0.13430
 34 Pd    0.06519   -0.00158    0.08502
 35 Pd   -0.00284    0.00699    0.07302
 36 Pd   -0.09594    0.00985   -0.02413
 37 Pd   -0.07116   -0.06265   -0.02168
 38 Pd    0.07870    0.02971   -0.04907
 39 Pd    0.01960    0.04033    0.01807
 40 Pd    0.01475   -0.02229    0.09830
 41 Pd   -0.02359    0.03931    0.07193
 42 Pd   -0.07601    0.01748    0.09932
 43 Pd   -0.02287   -0.04716   -0.16249
 44 Pd   -0.03928   -0.00624   -0.00780
 45 Au   -0.00650   -0.06337    0.17176
 46 Pd   -0.03323   -0.03353   -0.03530
 47 Pd    0.02940    0.02208    0.01181
 48 Pd    0.01880   -0.01419   -0.05010
 49 Pd   -0.02936   -0.00934    0.02647
 50 Pd    0.01197   -0.02334   -0.04008
 51 Pd    0.06412    0.03501   -0.00250
 52 Pd    0.02131   -0.04194   -0.01296
 53 Au   -0.03916   -0.00480    0.08094
 54 Au    0.01610    0.06471    0.03691
 55 Pd   -0.00918   -0.06723    0.04957
 56 Pd    0.01582    0.00536    0.04721
 57 Pd    0.05973    0.01404    0.13015
 58 Pd    0.01664   -0.04474    0.10332
 59 Pd   -0.02266    0.01966   -0.05529
 60 Au    0.02224    0.01457    0.03827
 61 Pd    0.04763    0.03650   -0.04006
 62 Pd    0.02532    0.03801   -0.04133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698892    0.012880    9.996469    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091332    2.454420    9.994879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534687   -0.012361    9.972431    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.935596    2.442064    9.903892    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391403    3.303234   12.377505    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.966239    0.839013   12.325505    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529156    3.305544   12.342366    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096719    0.818786   12.325195    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530140    1.668767   14.663622    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982719    4.112831   14.671749    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394131    1.668276   14.662666    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775656    4.104958   14.681763    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205838    4.907316   16.908984    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808227    2.453484   16.909828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955229    2.451851   16.914373    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.504609    4.933600    9.930409    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951476    7.385612   10.015167    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.385720    4.934934    9.935210    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.806923    7.392904    9.928030    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.185919    8.173418   12.327951    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780236    5.727397   12.361247    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.357121    8.179274   12.336742    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959102    5.741800   12.365915    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385033    6.526407   14.658172    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.767300    8.998888   14.645964    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190276    6.530468   14.653970    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625901    9.005636   14.674024    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395181    0.014427   16.953530    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620901    7.366856   16.959008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.520124    0.009474   16.961380    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807611    7.377356   16.919224    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.375387   -0.021650    9.967252    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.820558    2.455332    9.934200    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.880445   -0.018481    9.934339    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.310739    2.468307   10.015598    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700079    3.275803   12.338029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.269853    0.824735   12.343085    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214615    3.262515   12.336545    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.824189    0.829106   12.352633    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214055    1.644819   14.629496    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618248    4.076976   14.639501    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691999    1.644746   14.650396    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129398    4.092267   14.628112    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.538788    4.897793   16.907155    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123916    2.442899   16.939269    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.700384    4.906958   17.017100    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.268056    2.439628   16.938095    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.238731    4.913602    9.993325    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642242    7.375008    9.973828    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693512    4.903872   10.000337    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120403    7.365621    9.989472    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.566201    8.185770   12.346693    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.141998    5.719722   12.339701    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.085469    8.179824   12.304639    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.624162    5.714196   12.321589    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069089    6.537372   14.652219    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.501576    9.016453   14.652145    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546099    6.544082   14.632269    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958835    9.015552   14.622215    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707607    0.014999   16.933111    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.965919    7.364045   16.983534    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863675    0.021810   16.936752    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123236    7.387568   16.939407    ( 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 15:44:46  -186.603887  -2.20
iter:   2 15:47:24  -207.621184  -1.58  -1.98
iter:   3 15:50:01  -183.624054  -2.18  -1.66
iter:   4 15:52:38  -182.102252  -2.81  -2.30
iter:   5 15:55:15  -181.982345  -3.60  -2.75
iter:   6 15:57:53  -181.942709c -3.83  -2.89
iter:   7 16:00:29  -181.927442c -4.51  -2.93
iter:   8 16:03:04  -181.915744c -4.43  -3.10
iter:   9 16:05:39  -181.916694c -4.76  -3.23
iter:  10 16:08:15  -181.910456c -5.01  -3.27
iter:  11 16:10:51  -181.911714c -5.60  -3.47
iter:  12 16:13:31  -181.910391c -5.70  -3.47
iter:  13 16:16:08  -181.910082c -5.27  -3.57
iter:  14 16:18:45  -181.909330c -5.78  -3.56
iter:  15 16:21:26  -181.909309c -6.18  -3.77
iter:  16 16:24:05  -181.908959c -6.23  -3.83
iter:  17 16:26:46  -181.908900c -6.14  -3.73
iter:  18 16:29:26  -181.908563c -6.40  -3.97
iter:  19 16:32:04  -181.908480c -6.44  -3.93
iter:  20 16:34:42  -181.908659c -6.35  -4.05c
iter:  21 16:37:19  -181.908703c -6.89  -4.40c
iter:  22 16:39:56  -181.908571c -7.42c -4.49c

Converged after 22 iterations.

Dipole moment: (-30.881750, -1.753793, 0.098440) |e|*Ang

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

Kinetic:       -326.070657
Potential:      +55.002143
External:        +0.000000
XC:             +95.392195
Entropy (-ST):   -3.497481
Local:           -4.483511
--------------------------
Free energy:   -183.657311
Extrapolated:  -181.908571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50606    1.44628
  0   470     -0.50008    1.42200
  0   471     -0.46638    1.27441
  0   472     -0.46104    1.24952

  1   469     -0.45235    1.20839
  1   470     -0.44638    1.17966
  1   471     -0.42062    1.05276
  1   472     -0.41663    1.03286


Fermi level: -0.41005

No gap

Forces in eV/Ang:
  0 Pd   -0.00185    0.00644    0.02443
  1 Pd    0.01255   -0.00517    0.02181
  2 Pd    0.02037    0.02407    0.01991
  3 Au    0.00213   -0.00075   -0.07400
  4 Pd   -0.01616   -0.01440   -0.07766
  5 Au    0.04234    0.04858   -0.07551
  6 Pd    0.07376    0.00203   -0.07568
  7 Au    0.01260   -0.00446    0.01868
  8 Pd   -0.00059   -0.00841   -0.06132
  9 Pd    0.03816    0.01030    0.03461
 10 Pd   -0.02100   -0.04178   -0.07933
 11 Pd   -0.03900    0.02311    0.03190
 12 Pd    0.00260   -0.01380    0.02085
 13 Pd    0.02082    0.00373    0.03688
 14 Pd   -0.00192   -0.01718    0.01901
 15 Au    0.01079   -0.01195   -0.09262
 16 Pd    0.01745   -0.02268    0.04678
 17 Au   -0.00145   -0.01151   -0.03936
 18 Au   -0.00185   -0.01118   -0.07867
 19 Pd   -0.00582   -0.01216   -0.01994
 20 Pd   -0.01123    0.00710   -0.05255
 21 Pd    0.04353   -0.02787   -0.02025
 22 Pd   -0.00775   -0.04905   -0.03991
 23 Pd   -0.02047   -0.00613    0.08587
 24 Pd    0.01078    0.00619   -0.03558
 25 Pd    0.04230    0.01748   -0.05086
 26 Au   -0.00915   -0.00649    0.01650
 27 Pd   -0.00555    0.00346    0.02078
 28 Pd    0.00641   -0.00277    0.01899
 29 Pd    0.00222   -0.00479    0.01976
 30 Pd    0.00895    0.02101    0.00662
 31 Pd   -0.00020    0.02167    0.01932
 32 Au   -0.02719   -0.00024   -0.04939
 33 Au   -0.01233    0.00617   -0.07735
 34 Pd   -0.00272   -0.00680    0.04426
 35 Pd    0.00294   -0.00017    0.07198
 36 Pd    0.01602   -0.02798   -0.01589
 37 Pd   -0.05546    0.05276   -0.00929
 38 Pd   -0.05316   -0.01202   -0.08627
 39 Pd    0.00831    0.00780   -0.03373
 40 Pd    0.02152    0.01833    0.01557
 41 Pd   -0.00409   -0.00344   -0.02712
 42 Pd   -0.03822    0.00881    0.01616
 43 Pd   -0.02779   -0.01388   -0.02453
 44 Pd   -0.02862    0.00490    0.03977
 45 Au   -0.01042   -0.01297    0.12321
 46 Pd   -0.00429   -0.00216    0.04241
 47 Pd   -0.02148    0.01110    0.02949
 48 Pd    0.01916   -0.00079    0.00223
 49 Pd   -0.00568    0.00969    0.02535
 50 Pd   -0.00316   -0.00227    0.01103
 51 Pd   -0.02841    0.00726   -0.00965
 52 Pd    0.02965    0.01480   -0.02413
 53 Au    0.00180    0.03238    0.01708
 54 Au   -0.01671    0.01242    0.03286
 55 Pd   -0.01233   -0.03265    0.05220
 56 Pd   -0.02440   -0.00010   -0.02858
 57 Pd    0.01582    0.03054    0.01099
 58 Pd    0.01327   -0.02557    0.03482
 59 Pd   -0.02333   -0.00273    0.00982
 60 Au    0.00298    0.01337    0.07953
 61 Pd    0.04087   -0.00393    0.01407
 62 Pd   -0.00416    0.00093   -0.00105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697937    0.015197    9.999525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.089939    2.453565    9.997581    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536577   -0.010620    9.972370    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.933821    2.442531    9.883794    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390486    3.305121   12.370045    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.971730    0.847010   12.317263    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539293    3.308688   12.332152    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.098040    0.817765   12.328990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529203    1.669863   14.657652    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990879    4.117006   14.682770    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392400    1.664557   14.656119    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768552    4.109161   14.693908    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205160    4.904102   16.906291    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812716    2.453857   16.909734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954952    2.448976   16.912785    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.503940    4.933161    9.910569    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953431    7.383461   10.024248    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.385119    4.934708    9.924287    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.807612    7.393382    9.909379    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.183113    8.170292   12.326988    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776106    5.727453   12.356552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361068    8.173580   12.334793    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958925    5.734732   12.363096    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381799    6.522998   14.675082    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.765125    8.999014   14.642356    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194727    6.530015   14.649344    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.624865    9.004813   14.676992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.396935    0.017083   16.957078    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620320    7.365014   16.963477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517513    0.010214   16.966495    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809644    7.380893   16.916525    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.375942   -0.020528    9.965953    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.818562    2.454694    9.921260    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.880119   -0.019108    9.917218    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.313620    2.468135   10.024112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700246    3.275887   12.350179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268896    0.821763   12.342283    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205999    3.266933   12.336201    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821007    0.828887   12.342974    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.215485    1.647125   14.625323    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620285    4.077584   14.644006    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690283    1.645595   14.649623    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123440    4.093544   14.631958    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534690    4.893875   16.897622    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119614    2.442425   16.943410    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.698792    4.903413   17.040930    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265761    2.437445   16.941896    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.238225    4.915417    9.996888    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645661    7.374791    9.971283    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691569    4.904179   10.004158    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120219    7.364393    9.989303    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.565737    8.187091   12.347396    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.147624    5.719751   12.337869    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.087045    8.183079   12.307762    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.621758    5.715875   12.326887    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068432    6.530720   14.661168    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.500839    9.016961   14.650766    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549829    6.547679   14.636404    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960902    9.011672   14.628129    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704502    0.016075   16.932003    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.967270    7.365526   16.996676    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869838    0.023553   16.936757    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123404    7.389540   16.937638    ( 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 16:43:52  -182.607653  -2.77
iter:   2 16:46:30  -187.818283  -2.42  -2.40
iter:   3 16:49:02  -182.110958  -2.80  -1.96
iter:   4 16:51:38  -181.947217  -3.69  -2.75
iter:   5 16:54:15  -181.939321c -4.42  -3.19
iter:   6 16:56:51  -181.934565c -4.68  -3.27
iter:   7 16:59:25  -181.931823c -5.18  -3.38
iter:   8 17:02:01  -181.930734c -5.29  -3.53
iter:   9 17:04:36  -181.931593c -5.84  -3.65
iter:  10 17:07:16  -181.930301c -5.78  -3.64
iter:  11 17:09:55  -181.930622c -5.97  -3.66
iter:  12 17:12:33  -181.930038c -6.11  -3.82
iter:  13 17:15:09  -181.929874c -6.24  -3.94
iter:  14 17:17:46  -181.929865c -6.62  -3.96
iter:  15 17:20:24  -181.930039c -6.76  -4.03c
iter:  16 17:23:03  -181.929715c -6.92  -4.12c
iter:  17 17:25:38  -181.929933c -6.91  -4.08c
iter:  18 17:28:17  -181.929722c -6.94  -4.25c
iter:  19 17:30:55  -181.929703c -7.25  -4.33c
iter:  20 17:33:33  -181.929719c -7.35  -4.40c
iter:  21 17:36:11  -181.929824c -7.34  -4.49c
iter:  22 17:38:51  -181.929655c -7.66c -4.54c

Converged after 22 iterations.

Dipole moment: (-31.614466, -2.358219, 0.099485) |e|*Ang

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

Kinetic:       -329.600612
Potential:      +57.968018
External:        +0.000000
XC:             +95.926122
Entropy (-ST):   -3.492002
Local:           -4.477182
--------------------------
Free energy:   -183.675656
Extrapolated:  -181.929655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51017    1.45288
  0   470     -0.50182    1.41906
  0   471     -0.46959    1.27791
  0   472     -0.46385    1.25122

  1   469     -0.45446    1.20673
  1   470     -0.44822    1.17669
  1   471     -0.42281    1.05148
  1   472     -0.41799    1.02741


Fermi level: -0.41251

No gap

Forces in eV/Ang:
  0 Pd    0.00552   -0.01177    0.02346
  1 Pd    0.01746    0.00557    0.02887
  2 Pd    0.00765    0.00666    0.01855
  3 Au    0.00686    0.00139   -0.05604
  4 Pd    0.00336   -0.00467   -0.05748
  5 Au   -0.01034   -0.00524   -0.05039
  6 Pd    0.02146    0.00844   -0.03818
  7 Au    0.02085    0.00893   -0.01255
  8 Pd    0.00485    0.01262   -0.02802
  9 Pd   -0.00661   -0.02647   -0.02792
 10 Pd    0.00296   -0.01716   -0.05042
 11 Pd   -0.01261    0.00272   -0.03472
 12 Pd    0.01748    0.01514    0.04445
 13 Pd   -0.00317   -0.02392    0.02514
 14 Pd   -0.00747   -0.02691    0.01333
 15 Au    0.00241   -0.01074   -0.05099
 16 Pd    0.00552   -0.01212    0.01835
 17 Au    0.00222   -0.01322   -0.02572
 18 Au    0.00798    0.00101   -0.02999
 19 Pd    0.01693    0.01400   -0.05252
 20 Pd   -0.02235    0.01702   -0.02226
 21 Pd    0.02084   -0.03104    0.00282
 22 Pd   -0.00176   -0.01054   -0.01343
 23 Pd    0.00323    0.01347    0.01408
 24 Pd    0.02617   -0.00537   -0.00981
 25 Pd   -0.00412    0.01890   -0.01624
 26 Au   -0.01332    0.00520    0.00264
 27 Pd   -0.00212   -0.00291    0.00427
 28 Pd    0.00931   -0.00229    0.01809
 29 Pd    0.00569   -0.00106   -0.00679
 30 Pd    0.01894    0.01729    0.02044
 31 Pd    0.00210    0.01156   -0.00738
 32 Au   -0.00672    0.00814   -0.02557
 33 Au   -0.00525    0.00347   -0.02767
 34 Pd   -0.02877    0.00088    0.04173
 35 Pd    0.00674    0.01033    0.02507
 36 Pd   -0.00316   -0.03169   -0.01287
 37 Pd   -0.03503    0.03059    0.00253
 38 Pd    0.00152    0.00563   -0.07982
 39 Pd   -0.01749   -0.00112   -0.03563
 40 Pd   -0.00599    0.01314    0.03233
 41 Pd   -0.00360   -0.01996   -0.00080
 42 Pd    0.01476    0.00249   -0.00381
 43 Pd   -0.03223    0.00726    0.02567
 44 Pd   -0.01406   -0.00673    0.01812
 45 Au   -0.01243    0.00667    0.07075
 46 Pd    0.01057    0.01102    0.03640
 47 Pd   -0.02274    0.00138    0.01943
 48 Pd    0.00418    0.00521    0.02250
 49 Pd    0.00476    0.00178    0.04160
 50 Pd    0.00290    0.00531    0.01542
 51 Pd   -0.00516    0.01056   -0.01585
 52 Pd    0.01123    0.01041   -0.01522
 53 Au   -0.02703   -0.01117    0.01313
 54 Au    0.02568    0.00652    0.00275
 55 Pd    0.00476   -0.01405    0.03738
 56 Pd   -0.01384    0.01406   -0.01328
 57 Pd    0.00297    0.01803   -0.01398
 58 Pd    0.00309   -0.01896   -0.00281
 59 Pd    0.00274   -0.00307    0.01941
 60 Au   -0.01672    0.00288    0.07098
 61 Pd    0.00382   -0.01393    0.00721
 62 Pd   -0.00436   -0.00882    0.01694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697972    0.015129   10.004777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090595    2.454010   10.003576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538276   -0.009460    9.974040    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.933109    2.443617    9.859714    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391189    3.307350   12.357928    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.972433    0.850666   12.306091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548065    3.313017   12.320464    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102269    0.818466   12.329474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529141    1.673434   14.651149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.995353    4.116236   14.687100    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392490    1.660684   14.646885    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762140    4.112216   14.698481    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207177    4.904260   16.909357    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815287    2.450083   16.911164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953631    2.442870   16.912070    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.503198    4.931639    9.888827    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955146    7.380791   10.033267    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.384785    4.932962    9.912112    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.809698    7.394743    9.891255    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.183682    8.170389   12.318829    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.768957    5.729793   12.351438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365490    8.164624   12.334490    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959113    5.729123   12.360384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380314    6.522294   14.688743    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.766460    8.997917   14.639563    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195803    6.531427   14.645551    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622426    9.005380   14.678690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398792    0.019101   16.959949    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620829    7.362861   16.969748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.515586    0.011156   16.969303    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814103    7.385838   16.916727    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376975   -0.018905    9.962080    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.817178    2.455356    9.907707    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.879716   -0.019498    9.901009    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.311978    2.468503   10.036544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701322    3.277710   12.361481    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.266083    0.815537   12.340223    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195291    3.272576   12.336721    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821866    0.830464   12.325839    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.213520    1.648780   14.617743    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619977    4.079124   14.653009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688260    1.643482   14.650737    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122296    4.094690   14.634396    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527175    4.892095   16.893820    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114865    2.440579   16.947793    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.695879    4.901729   17.067828    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265508    2.437243   16.948680    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235415    4.916758   10.001660    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648421    7.375422    9.972306    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.690776    4.904143   10.013125    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120777    7.364169    9.990843    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.566441    8.189789   12.345953    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.152938    5.720418   12.335030    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.083695    8.182285   12.312185    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.624871    5.718097   12.330413    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069278    6.523945   14.672629    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.499378    9.019765   14.649231    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553083    6.552204   14.637890    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962597    9.006291   14.631543    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703377    0.016796   16.933342    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.965680    7.366643   17.015801    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873917    0.023245   16.936927    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123211    7.390009   16.938674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:42:40  -182.175196  -2.75
iter:   2 17:45:21  -182.264216  -3.10  -2.60
iter:   3 17:48:02  -182.231270c -3.45  -2.58
iter:   4 17:50:38  -181.950133c -4.10  -2.60
iter:   5 17:53:18  -181.946218c -4.79  -3.23
iter:   6 17:55:59  -181.942412c -4.78  -3.33
iter:   7 17:58:41  -181.941439c -5.21  -3.47
iter:   8 18:01:19  -181.941344c -5.60  -3.57
iter:   9 18:03:58  -181.941424c -5.60  -3.65
iter:  10 18:06:38  -181.941956c -5.65  -3.78
iter:  11 18:09:17  -181.941485c -5.82  -3.56
iter:  12 18:11:57  -181.940886c -6.42  -3.88
iter:  13 18:14:37  -181.940737c -6.65  -4.01c
iter:  14 18:17:21  -181.940778c -6.69  -4.05c
iter:  15 18:20:00  -181.940680c -6.67  -4.14c
iter:  16 18:22:41  -181.940481c -7.01  -4.26c
iter:  17 18:25:22  -181.940727c -7.21  -4.25c
iter:  18 18:28:03  -181.940517c -7.20  -4.31c
iter:  19 18:30:40  -181.940518c -7.23  -4.44c
iter:  20 18:33:15  -181.940561c -7.34  -4.55c
iter:  21 18:35:53  -181.940559c -7.74c -4.65c

Converged after 21 iterations.

Dipole moment: (-31.932307, -2.739334, 0.097418) |e|*Ang

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

Kinetic:       -332.290773
Potential:      +60.143843
External:        +0.000000
XC:             +96.438729
Entropy (-ST):   -3.487260
Local:           -4.488728
--------------------------
Free energy:   -183.684189
Extrapolated:  -181.940559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51387    1.45780
  0   470     -0.50403    1.41805
  0   471     -0.47288    1.28174
  0   472     -0.46644    1.25186

  1   469     -0.45729    1.20852
  1   470     -0.44976    1.17225
  1   471     -0.42536    1.05193
  1   472     -0.41972    1.02375


Fermi level: -0.41497

No gap

Forces in eV/Ang:
  0 Pd    0.00553   -0.02058    0.02165
  1 Pd    0.00990    0.01078    0.01947
  2 Pd   -0.00152    0.00372   -0.01137
  3 Au    0.00962   -0.00889   -0.02585
  4 Pd   -0.00642   -0.02390   -0.02654
  5 Au    0.00478   -0.01235   -0.01798
  6 Pd   -0.01620   -0.00034   -0.00386
  7 Au   -0.02363    0.00904    0.00175
  8 Pd    0.00469    0.01168    0.00123
  9 Pd   -0.03676   -0.03295   -0.06393
 10 Pd    0.00878    0.00873   -0.03299
 11 Pd    0.01733   -0.00983   -0.05239
 12 Pd    0.00499    0.02226    0.04256
 13 Pd   -0.01240   -0.02324   -0.00644
 14 Pd   -0.01088   -0.01744   -0.00198
 15 Au    0.00002    0.00339   -0.00907
 16 Pd   -0.00080   -0.00656   -0.01611
 17 Au    0.00026    0.00606   -0.01904
 18 Au   -0.00002   -0.00486    0.01037
 19 Pd    0.01185    0.00766   -0.03410
 20 Pd    0.01300    0.02437    0.00409
 21 Pd    0.00994    0.00760    0.01945
 22 Pd   -0.00497    0.02238    0.00971
 23 Pd    0.00313    0.01615   -0.02610
 24 Pd    0.02536    0.00272   -0.00175
 25 Pd   -0.02428    0.01148    0.00320
 26 Au   -0.00386    0.00135    0.00316
 27 Pd   -0.00813   -0.01933   -0.01556
 28 Pd    0.01037    0.01678    0.00412
 29 Pd    0.01447   -0.00095   -0.02751
 30 Pd    0.01029    0.00672    0.02999
 31 Pd    0.00188   -0.00356   -0.01404
 32 Au    0.00416    0.00876   -0.01944
 33 Au    0.00713   -0.00299    0.00212
 34 Pd   -0.02848    0.00318    0.03166
 35 Pd   -0.00712   -0.00902    0.00832
 36 Pd    0.02287   -0.01098    0.00577
 37 Pd    0.02162    0.02423    0.01650
 38 Pd   -0.00772   -0.00929   -0.04251
 39 Pd   -0.01233   -0.01000   -0.00226
 40 Pd   -0.01765    0.00421    0.02137
 41 Pd   -0.00571   -0.02650    0.00578
 42 Pd    0.03484   -0.00099   -0.00507
 43 Pd   -0.01827    0.01382    0.04737
 44 Pd    0.00217   -0.00349   -0.00315
 45 Au   -0.00043    0.00788    0.01624
 46 Pd    0.00806    0.00768    0.01617
 47 Pd   -0.01328    0.00493    0.01323
 48 Pd   -0.00309    0.00387    0.01926
 49 Pd    0.01375   -0.00504    0.02985
 50 Pd    0.00358    0.01061    0.02259
 51 Pd   -0.01378    0.00098   -0.00928
 52 Pd    0.00901    0.01470    0.00459
 53 Au    0.00396    0.00234    0.00940
 54 Au   -0.00217   -0.01966    0.02025
 55 Pd    0.00875    0.01267    0.01226
 56 Pd   -0.00859    0.01007   -0.01448
 57 Pd   -0.00224   -0.00070   -0.01415
 58 Pd    0.00037   -0.00343   -0.00888
 59 Pd    0.01120   -0.01054    0.01939
 60 Au   -0.01135   -0.00428    0.02671
 61 Pd   -0.01535   -0.01140   -0.00672
 62 Pd   -0.00752   -0.01007    0.02760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698471    0.012823   10.009027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091873    2.455396   10.007727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538607   -0.008571    9.973075    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934077    2.443403    9.849009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390359    3.305308   12.350092    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.973535    0.850657   12.300683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549524    3.314197   12.315465    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.101030    0.819528   12.330327    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529662    1.675494   14.648899    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992793    4.112673   14.681926    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393199    1.660106   14.640217    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762173    4.112166   14.695023    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208161    4.906557   16.914794    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814917    2.446478   16.910531    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952045    2.439031   16.911452    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.503435    4.931428    9.880706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955756    7.378978   10.034590    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.384322    4.933059    9.906212    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.810165    7.394406    9.886381    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.185277    8.171136   12.312795    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.768295    5.733303   12.349598    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368250    8.162772   12.336239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958729    5.729498   12.359899    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379651    6.523857   14.691151    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769553    8.998177   14.638261    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193926    6.533038   14.644565    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.621564    9.005731   14.678813    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.398527    0.017600   16.959164    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622158    7.364030   16.972416    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.516472    0.011418   16.967416    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.816485    7.388209   16.920166    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377711   -0.018697    9.959261    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.816879    2.456421    9.901075    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.880367   -0.019870    9.895878    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.308457    2.468835   10.044430    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700697    3.277049   12.366441    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.267779    0.812496   12.339974    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194325    3.277053   12.338510    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.820950    0.829707   12.315109    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211821    1.648305   14.615523    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618171    4.080116   14.658642    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686898    1.639968   14.651880    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125234    4.095089   14.635349    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522702    4.892929   16.897410    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113386    2.439807   16.948858    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.695003    4.901684   17.078496    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266192    2.437927   16.952493    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.233009    4.917996   10.004862    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.649008    7.375905    9.974657    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692036    4.903599   10.019363    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121407    7.365246    9.993850    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.564937    8.190911   12.344211    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.155699    5.722298   12.334464    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.083008    8.182820   12.315268    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.625250    5.716915   12.334413    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070251    6.523122   14.677683    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.497678    9.021656   14.647038    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554189    6.553658   14.637672    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963322    9.003959   14.632533    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704018    0.015707   16.935795    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.964105    7.366681   17.024542    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873824    0.021917   16.936036    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122379    7.389118   16.942033    ( 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 18:39:41  -182.093870  -3.27
iter:   2 18:42:18  -183.484500  -3.00  -2.70
iter:   3 18:44:55  -181.972597  -3.45  -2.25
iter:   4 18:47:35  -181.947551  -4.36  -3.14
iter:   5 18:50:12  -181.945869c -5.03  -3.50
iter:   6 18:52:53  -181.945113c -5.43  -3.57
iter:   7 18:55:32  -181.944668c -5.56  -3.70
iter:   8 18:58:11  -181.944434c -6.05  -3.83
iter:   9 19:00:54  -181.945250c -6.11  -3.89
iter:  10 19:03:35  -181.944406c -6.32  -3.88
iter:  11 19:06:10  -181.944312c -6.38  -4.05c
iter:  12 19:08:47  -181.944591c -6.74  -4.19c
iter:  13 19:11:28  -181.944468c -7.05  -4.24c
iter:  14 19:14:10  -181.944319c -7.22  -4.33c
iter:  15 19:16:51  -181.944513c -7.15  -4.39c
iter:  16 19:19:33  -181.944320c -7.37  -4.36c
iter:  17 19:22:13  -181.944277c -7.54c -4.56c

Converged after 17 iterations.

Dipole moment: (-31.592861, -2.489229, 0.096631) |e|*Ang

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

Kinetic:       -333.905649
Potential:      +61.512407
External:        +0.000000
XC:             +96.674870
Entropy (-ST):   -3.486357
Local:           -4.482727
--------------------------
Free energy:   -183.687456
Extrapolated:  -181.944277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51559    1.45947
  0   470     -0.50529    1.41788
  0   471     -0.47452    1.28328
  0   472     -0.46799    1.25298

  1   469     -0.45908    1.21084
  1   470     -0.45066    1.17031
  1   471     -0.42647    1.05097
  1   472     -0.42114    1.02438


Fermi level: -0.41627

No gap

Forces in eV/Ang:
  0 Pd    0.00186   -0.00943    0.00202
  1 Pd   -0.00506    0.00612    0.00253
  2 Pd   -0.01371    0.00600   -0.02159
  3 Au    0.00037   -0.00607   -0.00315
  4 Pd    0.00198   -0.00393   -0.01804
  5 Au   -0.01714   -0.00537   -0.00234
  6 Pd   -0.02598   -0.00758   -0.00126
  7 Au    0.00070    0.00388    0.00484
  8 Pd    0.00207   -0.00139    0.00073
  9 Pd   -0.02131   -0.00971   -0.04369
 10 Pd    0.00913    0.02126   -0.00861
 11 Pd    0.01060   -0.00781   -0.03156
 12 Pd   -0.01065    0.01116    0.01048
 13 Pd   -0.01812   -0.00835   -0.02560
 14 Pd    0.00084    0.00163   -0.01243
 15 Au   -0.00348    0.00648    0.01310
 16 Pd   -0.00093    0.00201   -0.02131
 17 Au   -0.00142    0.00881    0.00134
 18 Au   -0.00475   -0.00128    0.01717
 19 Pd    0.00818    0.01070   -0.00709
 20 Pd    0.00309    0.00524    0.01012
 21 Pd   -0.00597    0.01745    0.01319
 22 Pd    0.00724    0.02131    0.00381
 23 Pd   -0.00272   -0.00201   -0.01873
 24 Pd    0.01139    0.00172    0.00737
 25 Pd   -0.02131    0.00314    0.02577
 26 Au    0.00005   -0.00044   -0.01099
 27 Pd   -0.00349   -0.00895   -0.01611
 28 Pd    0.00726    0.01355   -0.00880
 29 Pd    0.01134    0.00380   -0.01953
 30 Pd   -0.00582   -0.00446    0.01326
 31 Pd    0.00250   -0.01328   -0.02009
 32 Au    0.01517    0.00897   -0.00700
 33 Au    0.01762    0.00253    0.00756
 34 Pd   -0.00942    0.00206    0.00474
 35 Pd   -0.00570   -0.00311    0.01200
 36 Pd   -0.00424    0.00203    0.01903
 37 Pd    0.01985   -0.01483    0.01534
 38 Pd    0.01783    0.00513   -0.00613
 39 Pd   -0.00158   -0.01327    0.00212
 40 Pd    0.00153   -0.00327    0.02641
 41 Pd   -0.00960   -0.00455    0.01810
 42 Pd    0.00686    0.00420    0.00369
 43 Pd    0.00500    0.00563    0.02172
 44 Pd    0.00886    0.00243   -0.01459
 45 Au    0.00138    0.00360   -0.02441
 46 Pd   -0.00157    0.00082   -0.00527
 47 Pd    0.00691    0.00344    0.00386
 48 Pd    0.00167   -0.01021    0.01240
 49 Pd    0.00446   -0.00484    0.01305
 50 Pd   -0.00191    0.00109    0.01225
 51 Pd    0.00226    0.00548    0.00168
 52 Pd   -0.00540    0.00217    0.01482
 53 Au    0.00275   -0.01100    0.00073
 54 Au    0.00957   -0.00446    0.01916
 55 Pd    0.00722    0.00525    0.00247
 56 Pd    0.00898    0.00215   -0.00528
 57 Pd   -0.00247   -0.00552    0.01026
 58 Pd   -0.00729    0.00054   -0.00107
 59 Pd    0.00721   -0.01234    0.00877
 60 Au    0.00002   -0.01033   -0.01380
 61 Pd   -0.01779   -0.00430   -0.01425
 62 Pd   -0.00275   -0.00643    0.01129

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.659    51.658   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    266.116   266.116   1.1% |
Hamiltonian:                                33.473     0.159   0.0% |
 Atomic:                                     2.836     1.348   0.0% |
  XC Correction:                             1.488     1.488   0.0% |
 Calculate atomic Hamiltonians:             23.388    23.388   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.005     0.005   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 7.007     7.007   0.0% |
LCAO initialization:                       263.771     0.360   0.0% |
 LCAO eigensolver:                          10.210     0.004   0.0% |
  Calculate projections:                     0.146     0.146   0.0% |
  DenseAtomicCorrection:                     0.119     0.119   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.929     1.929   0.0% |
  Potential matrix:                          7.865     7.865   0.0% |
  Sum over cells:                            0.127     0.127   0.0% |
 LCAO to grid:                             250.975   250.975   1.0% |
 Set positions (LCAO WFS):                   2.227     0.509   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.286     1.286   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.902     0.902   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               23595.189   448.881   1.8% ||
 Davidson:                               20662.953  3935.190  16.2% |-----|
  Apply H:                                1678.355  1647.375   6.8% |--|
   HMM T:                                   30.980    30.980   0.1% |
  Subspace diag:                          3236.150     0.046   0.0% |
   calc_h_matrix:                         2295.197   636.987   2.6% ||
    Apply H:                              1658.210  1627.069   6.7% |--|
     HMM T:                                 31.141    31.141   0.1% |
   diagonalize:                             62.902    62.902   0.3% |
   rotate_psi:                             878.004   878.004   3.6% ||
  calc. matrices:                         7278.626  3988.895  16.4% |------|
   Apply H:                               3289.730  3228.880  13.3% |----|
    HMM T:                                  60.850    60.850   0.3% |
  diagonalize:                            2817.551  2817.551  11.6% |----|
  rotate_psi:                             1717.080  1717.080   7.1% |--|
 Density:                                 1613.685     0.009   0.0% |
  Atomic density matrices:                   3.668     3.668   0.0% |
  Mix:                                     659.398   659.398   2.7% ||
  Multipole moments:                         0.200     0.200   0.0% |
  Pseudo density:                          950.409   950.401   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              797.156     3.693   0.0% |
  Atomic:                                   85.358    51.978   0.2% |
   XC Correction:                           33.381    33.381   0.1% |
  Calculate atomic Hamiltonians:           521.844   521.844   2.1% ||
  Communicate:                               0.058     0.058   0.0% |
  Poisson:                                   1.655     1.655   0.0% |
  XC 3D grid:                              184.548   184.548   0.8% |
 Orthonormalize:                            72.516     0.003   0.0% |
  calc_s_matrix:                            12.410    12.410   0.1% |
  inverse-cholesky:                          0.822     0.822   0.0% |
  projections:                              41.975    41.975   0.2% |
  rotate_psi_s:                             17.306    17.306   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.725    98.725   0.4% |
-------------------------------------------------------------------
Total:                                             24309.903 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:22:53 2023
