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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 18:19:31 2023
Arch:   x86_64
Pid:    100940
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: -13714996.335761

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: 255.39 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    PPd    AAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PAu    Pd     Pd                 
                          Au     Au     Pd     Au           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Au     Au     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 Au     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 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 Au    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Pd     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 18:26:34  -239.938119
iter:   2 18:28:57  -223.047813  -1.32  -1.20
iter:   3 18:31:23  -213.224252  -1.33  -1.27
iter:   4 18:33:49  -237.026023  -0.73  -1.33
iter:   5 18:36:15  -200.851907  -1.06  -1.40
iter:   6 18:38:42  -190.961763  -1.98  -1.76
iter:   7 18:41:08  -187.536101  -2.14  -1.82
iter:   8 18:43:34  -186.462369  -2.32  -1.88
iter:   9 18:45:59  -185.699885  -2.20  -1.99
iter:  10 18:48:24  -185.697405  -2.73  -2.11
iter:  11 18:50:47  -185.489284c -3.08  -2.19
iter:  12 18:53:12  -186.446473  -3.00  -2.31
iter:  13 18:55:38  -185.266548  -3.02  -2.19
iter:  14 18:58:02  -185.152571  -3.51  -2.51
iter:  15 19:00:28  -185.121633c -3.79  -2.64
iter:  16 19:02:52  -185.106494c -4.31  -2.78
iter:  17 19:05:16  -185.100495c -4.03  -2.81
iter:  18 19:07:41  -185.089739c -4.22  -2.93
iter:  19 19:10:06  -185.084497c -4.63  -3.00
iter:  20 19:12:34  -185.075629c -5.10  -3.10
iter:  21 19:14:49  -185.073412c -4.70  -3.22
iter:  22 19:17:00  -185.072519c -4.89  -3.34
iter:  23 19:19:21  -185.071953c -5.50  -3.51
iter:  24 19:21:44  -185.070866c -6.10  -3.53
iter:  25 19:24:09  -185.071602c -6.19  -3.61
iter:  26 19:26:38  -185.070730c -5.99  -3.59
iter:  27 19:29:04  -185.070882c -5.93  -3.73
iter:  28 19:31:26  -185.070933c -6.33  -3.86
iter:  29 19:33:46  -185.070999c -6.27  -3.93
iter:  30 19:36:07  -185.070660c -6.18  -3.98
iter:  31 19:38:09  -185.070905c -6.74  -4.09c
iter:  32 19:40:16  -185.070607c -6.97  -4.22c
iter:  33 19:42:18  -185.070599c -7.48c -4.34c

Converged after 33 iterations.

Dipole moment: (-24.963026, 0.358468, -0.018299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -309.994086
Potential:      +38.113264
External:        +0.000000
XC:             +93.012229
Entropy (-ST):   -3.521509
Local:           -4.441253
--------------------------
Free energy:   -186.831354
Extrapolated:  -185.070599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44916    1.43859
  0   478     -0.44182    1.40849
  0   479     -0.43246    1.36877
  0   480     -0.41829    1.30603

  1   477     -0.39078    1.17673
  1   478     -0.38036    1.12582
  1   479     -0.36221    1.03575
  1   480     -0.33906    0.92018


Fermi level: -0.35506

No gap

Forces in eV/Ang:
  0 Au   -0.19478    0.16600   -0.63836
  1 Pd   -0.00681    0.27316    0.07169
  2 Au    0.21708    0.01079   -0.46360
  3 Pd    0.06328    0.14779    0.08658
  4 Pd   -0.25851    0.15136    0.01750
  5 Pd   -0.14834    0.23638    0.20211
  6 Pd    0.02363    0.03267    0.07795
  7 Pd    0.18099    0.35372    0.07440
  8 Pd    0.28296    0.16724   -0.11165
  9 Pd    0.11963   -0.07326   -0.23738
 10 Pd   -0.09941    0.18970   -0.02371
 11 Pd   -0.19364   -0.00543   -0.05960
 12 Au    0.00230   -0.00477    0.38489
 13 Pd    0.00557   -0.00488   -0.10241
 14 Pd   -0.01986    0.00495   -0.07378
 15 Pd   -0.03693   -0.00037   -0.06984
 16 Pd   -0.00546   -0.01956    0.12105
 17 Pd   -0.08124   -0.22707   -0.18516
 18 Pd   -0.02409   -0.01415    0.10190
 19 Pd    0.09116   -0.31016   -0.07849
 20 Pd    0.11969   -0.20059    0.03155
 21 Pd    0.00736   -0.01862    0.06851
 22 Au    0.08553   -0.28690    0.02441
 23 Pd   -0.00517   -0.30640    0.06148
 24 Pd   -0.07579   -0.25320    0.06195
 25 Au    0.38744   -0.23439   -0.02770
 26 Pd    0.07364   -0.03699   -0.16554
 27 Pd   -0.01872   -0.01906   -0.05097
 28 Au   -0.00641    0.00200    0.39550
 29 Pd    0.02536   -0.02019   -0.07800
 30 Pd    0.09512    0.05497    0.07897
 31 Pd   -0.00519   -0.09742    0.06237
 32 Pd    0.02650    0.05937   -0.20205
 33 Pd   -0.10072    0.04609   -0.16935
 34 Pd   -0.05480    0.03808   -0.23706
 35 Pd    0.03961    0.08410   -0.05680
 36 Pd    0.17352    0.11763   -0.10966
 37 Pd    0.05833    0.20195    0.04575
 38 Au    0.09964    0.20715   -0.01602
 39 Au   -0.11371    0.22071    0.00174
 40 Pd   -0.09638   -0.01802    0.24278
 41 Pd    0.09171    0.12052   -0.06916
 42 Au   -0.11255    0.39551   -0.19655
 43 Pd   -0.01301    0.09055   -0.25068
 44 Au   -0.00756   -0.01388    0.40801
 45 Pd    0.08918    0.07646    0.08869
 46 Pd    0.02029    0.01834   -0.04524
 47 Pd   -0.07023    0.05934    0.06359
 48 Pd   -0.00032    0.11264    0.00251
 49 Pd    0.00141   -0.17865   -0.05461
 50 Pd    0.03521    0.00049    0.09089
 51 Pd    0.00423   -0.11737   -0.18386
 52 Au    0.10099   -0.22996   -0.00236
 53 Pd   -0.00519   -0.31351    0.06700
 54 Au   -0.33791   -0.23178    0.02522
 55 Pd   -0.00251    0.00872    0.06955
 56 Pd   -0.02662   -0.10045    0.05274
 57 Pd    0.09907   -0.04607    0.25838
 58 Pd    0.00813   -0.00142   -0.03800
 59 Pd   -0.35258   -0.13261    0.10215
 60 Au   -0.12131   -0.07371    0.77865
 61 Pd   -0.01828   -0.01969   -0.06810
 62 Pd   -0.02363   -0.01359   -0.04807
 63 Pd   -0.00274   -0.02397   -0.08714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682794    0.016600    9.936164    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120355    2.484688   10.007169    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561508    0.001079    9.953640    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964893    2.472151   10.008658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351478    3.291632   12.318583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943731    0.842762   12.337044    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542164    3.279763   12.324628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139135    0.854496   12.324272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568097    1.654972   14.622500    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970528    4.088294   14.609927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367388    1.657218   14.631295    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776730    4.095077   14.627705    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.215088    4.914267   16.988987    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796651    2.456884   16.940257    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375344    4.915239   16.943120    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954872    2.457335   16.943513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539255    4.912788   10.012105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950441    7.349409    9.981484    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374920    4.913329   10.010190    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805210    7.341100    9.992151    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226827    8.171181   12.319987    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796829    5.732006   12.323684    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.385882    8.162551   12.319274    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958048    5.703228   12.322980    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369751    6.527672   14.639860    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.834838    8.986926   14.630895    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222223    6.549293   14.617111    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631750    9.008458   14.628568    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.376688    0.000200   16.990048    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636159    7.370097   16.942698    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549312    0.005497   16.958395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795575    7.362374   16.956735    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379980    0.005937    9.979795    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786022    2.461981    9.983065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859263    0.003808    9.976294    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287468    2.465782    9.994320    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719624    3.288259   12.305867    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289340    0.839319   12.321408    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224823    3.297211   12.315230    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784722    0.841195   12.317006    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205220    1.636446   14.657943    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642793    4.107672   14.626749    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.691016    1.677799   14.614011    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119735    4.104675   14.608597    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539044    4.913356   16.991299    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129954    2.465018   16.959367    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704301    4.916578   16.945974    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276484    2.463306   16.956857    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214826    4.926008   10.000251    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633764    7.354252    9.994539    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705793    4.914793   10.009089    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121459    7.360379    9.981614    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.549899    8.168244   12.316596    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120517    5.702517   12.323532    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.018596    8.168062   12.319354    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633372    5.734740   12.323788    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049725    6.542947   14.638939    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481058    9.005758   14.659503    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540614    6.552850   14.629865    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.923306    8.997103   14.643881    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690140   -0.007371   17.028363    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956737    7.370147   16.943688    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862380   -0.001359   16.945690    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120762    7.369719   16.941784    ( 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 19:45:20  -192.461579  -1.56
iter:   2 19:47:30  -192.536920  -1.75  -1.94
iter:   3 19:49:34  -192.834653c -2.05  -1.92
iter:   4 19:51:52  -186.050246  -2.59  -1.89
iter:   5 19:54:16  -185.564164  -3.26  -2.39
iter:   6 19:56:40  -185.412831  -3.49  -2.57
iter:   7 19:59:04  -185.364612c -3.55  -2.74
iter:   8 20:01:23  -185.338660c -3.95  -2.85
iter:   9 20:03:47  -185.333971c -4.13  -3.01
iter:  10 20:06:11  -185.334078c -4.77  -3.11
iter:  11 20:08:36  -185.329939c -4.94  -3.14
iter:  12 20:10:58  -185.327917c -4.88  -3.19
iter:  13 20:13:21  -185.326839c -4.97  -3.33
iter:  14 20:15:47  -185.326300c -5.46  -3.47
iter:  15 20:18:14  -185.326276c -5.64  -3.52
iter:  16 20:20:39  -185.328336c -5.59  -3.61
iter:  17 20:23:02  -185.325969c -5.67  -3.52
iter:  18 20:25:25  -185.325029c -5.99  -3.57
iter:  19 20:27:44  -185.324705c -6.11  -3.82
iter:  20 20:30:10  -185.324503c -6.13  -3.86
iter:  21 20:32:34  -185.324489c -6.21  -3.93
iter:  22 20:34:58  -185.324871c -6.30  -4.04c
iter:  23 20:37:23  -185.324434c -6.74  -4.02c
iter:  24 20:39:46  -185.324561c -6.91  -4.07c
iter:  25 20:42:09  -185.324572c -7.28  -4.22c
iter:  26 20:44:34  -185.324635c -7.11  -4.27c
iter:  27 20:46:55  -185.324716c -7.30  -4.33c
iter:  28 20:49:17  -185.324858c -7.31  -4.38c
iter:  29 20:51:43  -185.324646c -7.23  -4.37c
iter:  30 20:54:07  -185.324787c -7.49c -4.24c

Converged after 30 iterations.

Dipole moment: (-26.632546, -0.079942, -0.022321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -322.491422
Potential:      +48.507957
External:        +0.000000
XC:             +94.885695
Entropy (-ST):   -3.523231
Local:           -4.465403
--------------------------
Free energy:   -187.086403
Extrapolated:  -185.324787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45115    1.42528
  0   478     -0.44496    1.39960
  0   479     -0.43724    1.36670
  0   480     -0.42456    1.31058

  1   477     -0.39351    1.16442
  1   478     -0.38946    1.14464
  1   479     -0.37036    1.05014
  1   480     -0.34284    0.91280


Fermi level: -0.36032

No gap

Forces in eV/Ang:
  0 Au    0.02329   -0.01902   -0.22081
  1 Pd    0.03710    0.08043    0.01665
  2 Au   -0.00537   -0.01202   -0.17239
  3 Pd    0.01040    0.06540    0.05111
  4 Pd    0.01099    0.03680   -0.06276
  5 Pd   -0.03749    0.00150   -0.04325
  6 Pd    0.00100    0.02923   -0.00227
  7 Pd    0.03002   -0.03226   -0.12614
  8 Pd   -0.01512    0.06388    0.06363
  9 Pd   -0.07538    0.03534    0.05930
 10 Pd    0.02007   -0.02964    0.06736
 11 Pd    0.03504    0.00594    0.01499
 12 Au   -0.00506    0.00133    0.15088
 13 Pd   -0.03380    0.01374   -0.03743
 14 Pd   -0.03218   -0.03407   -0.02944
 15 Pd   -0.00718    0.02862   -0.03387
 16 Pd   -0.00310   -0.00345    0.05684
 17 Pd   -0.00807   -0.08766   -0.08289
 18 Pd    0.00825   -0.00457    0.04048
 19 Pd    0.01243   -0.05023   -0.04516
 20 Pd   -0.04654    0.02394   -0.18452
 21 Pd    0.00788   -0.05960    0.03532
 22 Au    0.04736    0.09419   -0.11230
 23 Pd   -0.02786   -0.08125    0.00336
 24 Pd   -0.02427   -0.05406    0.04309
 25 Au   -0.15632    0.13098    0.12829
 26 Pd    0.02917   -0.17710    0.04349
 27 Pd    0.16636    0.05179    0.07373
 28 Au   -0.01612    0.01821    0.20517
 29 Pd   -0.00447   -0.00767   -0.06980
 30 Pd   -0.01000    0.03787    0.02453
 31 Pd    0.00214   -0.03183    0.01454
 32 Pd    0.02636   -0.00450   -0.02379
 33 Pd   -0.02703    0.06140   -0.06302
 34 Pd   -0.05270   -0.00077   -0.04607
 35 Pd   -0.02011    0.08473   -0.04267
 36 Pd    0.01951    0.08419   -0.12455
 37 Pd    0.03931   -0.03732   -0.06581
 38 Au   -0.01411    0.03650   -0.00918
 39 Au   -0.03844   -0.05458   -0.01225
 40 Pd   -0.06757    0.05556    0.04498
 41 Pd   -0.08143    0.10814    0.04502
 42 Au    0.05642   -0.15556    0.17498
 43 Pd    0.12270    0.07892    0.03883
 44 Au    0.01118   -0.01747    0.14216
 45 Pd    0.00027   -0.01052   -0.04253
 46 Pd    0.02423   -0.01779   -0.03563
 47 Pd    0.01732    0.02137    0.03402
 48 Pd    0.00941    0.01949   -0.01778
 49 Pd    0.01719   -0.08671   -0.09081
 50 Pd   -0.00762    0.03450    0.02291
 51 Pd   -0.01759   -0.04219   -0.02977
 52 Au   -0.11121   -0.00195   -0.13439
 53 Pd   -0.00275   -0.01767   -0.00251
 54 Au    0.12419    0.04699   -0.04052
 55 Pd    0.01470   -0.06733   -0.00027
 56 Pd    0.02995   -0.01254    0.02134
 57 Pd   -0.12528    0.01411   -0.00116
 58 Pd   -0.02139   -0.14870    0.04287
 59 Pd    0.13254    0.04416    0.06956
 60 Au    0.02731    0.02711    0.21200
 61 Pd   -0.01427   -0.03557   -0.01846
 62 Pd   -0.01251    0.00073    0.08024
 63 Pd   -0.00167   -0.04078   -0.02707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681480    0.017810    9.899313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124283    2.498917   10.010415    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.565227   -0.000023    9.925559    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967287    2.482247   10.015974    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.347552    3.298666   12.312056    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936682    0.847616   12.336316    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542742    3.283613   12.325926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146014    0.857980   12.311932    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.572055    1.665287   14.627255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964645    4.090711   14.611712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367613    1.657735   14.638202    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776726    4.095621   14.628165    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214580    4.914318   17.013149    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793059    2.458292   16.934125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371425    4.911605   16.938432    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953353    2.460463   16.938417    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538807    4.912022   10.020733    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947945    7.335302    9.968732    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375346    4.912548   10.016645    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808380    7.329445    9.985647    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224104    8.169823   12.300402    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797839    5.725109   12.328911    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.392766    8.167175   12.307458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954894    5.688249   12.324568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365589    6.516727   14.645809    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.825402    8.996622   14.644397    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226879    6.529161   14.618590    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649601    9.013752   14.635632    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.374795    0.002234   17.020367    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636172    7.368856   16.933505    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550104    0.010735   16.962649    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795707    7.356955   16.959565    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383393    0.006622    9.973180    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781064    2.469621    9.972803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852404    0.004479    9.966544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286051    2.476731    9.988519    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725204    3.299815   12.290049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294804    0.839238   12.315107    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225255    3.305319   12.313907    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.778256    0.839596   12.315699    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.195907    1.642175   14.667687    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635694    4.121908   14.630307    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694963    1.668607   14.629277    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132917    4.115116   14.607877    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540119    4.911167   17.014965    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131753    2.465382   16.956468    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707357    4.914994   16.941173    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276988    2.466823   16.961845    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215850    4.930377    9.998353    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635675    7.341210    9.983509    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705657    4.918582   10.013401    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119616    7.353429    9.974706    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539722    8.163468   12.301829    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120113    5.694361   12.324586    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.025495    8.168610   12.315417    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634932    5.727538   12.325139    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052477    6.539580   14.642323    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469302    9.006389   14.664502    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538432    6.536535   14.633808    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.930829    8.999309   14.653527    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690725   -0.005864   17.067033    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954811    7.365860   16.940315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860541   -0.001549   16.953525    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120525    7.364776   16.937090    ( 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 20:57:29  -187.410193  -2.16
iter:   2 20:59:52  -185.804355  -2.41  -2.20
iter:   3 21:02:18  -186.195326  -3.12  -2.56
iter:   4 21:04:42  -185.455496  -3.58  -2.33
iter:   5 21:07:05  -185.407228  -4.16  -2.81
iter:   6 21:09:29  -185.389381c -4.07  -2.99
iter:   7 21:11:53  -185.385935c -4.69  -3.15
iter:   8 21:14:16  -185.382294c -4.69  -3.23
iter:   9 21:16:42  -185.381970c -5.19  -3.37
iter:  10 21:19:09  -185.380930c -5.38  -3.44
iter:  11 21:21:33  -185.387267c -5.20  -3.56
iter:  12 21:23:57  -185.381691c -5.43  -3.39
iter:  13 21:26:20  -185.380890c -5.92  -3.57
iter:  14 21:28:41  -185.380742c -6.20  -3.78
iter:  15 21:31:02  -185.380814c -6.37  -3.86
iter:  16 21:33:25  -185.380526c -6.30  -3.94
iter:  17 21:35:49  -185.380883c -6.38  -4.04c
iter:  18 21:38:15  -185.380421c -6.69  -4.02c
iter:  19 21:40:38  -185.380448c -6.96  -4.07c
iter:  20 21:43:01  -185.380421c -6.88  -4.25c
iter:  21 21:45:25  -185.380453c -6.77  -4.38c
iter:  22 21:47:47  -185.380406c -7.37  -4.51c
iter:  23 21:50:11  -185.380463c -7.72c -4.58c

Converged after 23 iterations.

Dipole moment: (-25.022642, -0.214995, -0.024506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.722111
Potential:      +52.809155
External:        +0.000000
XC:             +95.819007
Entropy (-ST):   -3.522862
Local:           -4.525083
--------------------------
Free energy:   -187.141894
Extrapolated:  -185.380463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45399    1.41887
  0   478     -0.44954    1.40036
  0   479     -0.43993    1.35923
  0   480     -0.42984    1.31455

  1   477     -0.39784    1.16410
  1   478     -0.39367    1.14370
  1   479     -0.37619    1.05726
  1   480     -0.34634    0.90834


Fermi level: -0.36473

No gap

Forces in eV/Ang:
  0 Au    0.02441   -0.02368   -0.10642
  1 Pd    0.03165   -0.01690   -0.03953
  2 Au   -0.02212   -0.00023   -0.10267
  3 Pd   -0.01289   -0.00360    0.00230
  4 Pd    0.07829   -0.05907    0.01578
  5 Pd   -0.00285   -0.05607   -0.06537
  6 Pd   -0.01014   -0.02767    0.01807
  7 Pd   -0.03487   -0.06803   -0.09280
  8 Pd   -0.06479   -0.02286    0.02208
  9 Pd   -0.02387    0.00281    0.08491
 10 Pd    0.01285   -0.02735    0.02313
 11 Pd    0.01949   -0.01902    0.03602
 12 Au   -0.01300   -0.01469    0.10125
 13 Pd   -0.02611    0.02099    0.02327
 14 Pd   -0.01006   -0.03492    0.01207
 15 Pd    0.00501    0.01997    0.01623
 16 Pd   -0.00390    0.01571   -0.00787
 17 Pd    0.01817   -0.01268   -0.02626
 18 Pd    0.02215    0.01921   -0.01150
 19 Pd   -0.02213    0.01461   -0.05274
 20 Pd   -0.00858    0.04861   -0.03920
 21 Pd   -0.02255    0.02876    0.01863
 22 Au   -0.04729    0.06081   -0.06596
 23 Pd    0.00191    0.11011    0.00804
 24 Pd    0.01323    0.06495   -0.03986
 25 Au   -0.01681    0.00839    0.02292
 26 Pd   -0.04410    0.04220    0.03153
 27 Pd   -0.00893    0.01761    0.01808
 28 Au    0.00218    0.00564    0.13830
 29 Pd   -0.01469    0.00597   -0.03718
 30 Pd   -0.02091    0.00793    0.01191
 31 Pd   -0.00108    0.00225   -0.00668
 32 Pd   -0.00572   -0.01121   -0.00228
 33 Pd    0.01092    0.02708   -0.01435
 34 Pd   -0.00743    0.00628   -0.01092
 35 Pd   -0.02563    0.02393   -0.03513
 36 Pd   -0.03732   -0.05912    0.06886
 37 Pd    0.02135   -0.03374   -0.05194
 38 Au   -0.02317   -0.11454   -0.00732
 39 Au    0.02566    0.01389   -0.01420
 40 Pd    0.02660    0.01432   -0.04653
 41 Pd    0.01115   -0.06659    0.05039
 42 Au    0.00404   -0.01486    0.03198
 43 Pd   -0.00038   -0.03838    0.07399
 44 Au    0.00197   -0.01478    0.10475
 45 Pd   -0.01398   -0.00668   -0.01587
 46 Pd    0.01435   -0.03025   -0.01014
 47 Pd    0.01668    0.01044    0.02166
 48 Pd   -0.00111   -0.01326   -0.03336
 49 Pd    0.02892   -0.01173   -0.06016
 50 Pd   -0.00896    0.04314   -0.05184
 51 Pd   -0.02052   -0.01953   -0.03821
 52 Au    0.04287    0.01134   -0.00052
 53 Pd   -0.00359    0.08626   -0.00544
 54 Au    0.01560    0.01634   -0.05136
 55 Pd    0.02672    0.04559   -0.01568
 56 Pd    0.02966    0.02116   -0.03986
 57 Pd   -0.00383    0.00687   -0.01453
 58 Pd    0.00594    0.00741   -0.00130
 59 Pd    0.05315    0.00722   -0.01618
 60 Au    0.01868    0.00512    0.13101
 61 Pd   -0.00426   -0.00646    0.00385
 62 Pd   -0.00538   -0.00545    0.05747
 63 Pd    0.00173   -0.01056    0.00079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.683040    0.016164    9.871706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129300    2.502732   10.007040    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564813   -0.000346    9.902039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966806    2.485736   10.018992    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354453    3.294531   12.311977    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.933377    0.843572   12.329219    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541821    3.281663   12.328895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144888    0.852644   12.297233    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566909    1.666625   14.630863    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960504    4.091452   14.621320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368740    1.655545   14.643053    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778113    4.093477   14.632349    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212866    4.912543   17.034870    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788810    2.461238   16.934480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368877    4.906279   16.938037    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953293    2.463854   16.938414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538170    4.913573   10.023112    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948940    7.328195    9.960626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378027    4.914542   10.017805    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807170    7.325986    9.976858    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222801    8.174252   12.289648    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795482    5.726296   12.333144    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389676    8.174537   12.295906    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954100    5.695247   12.326340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365491    6.519831   14.643201    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822309    8.999541   14.651288    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223410    6.527689   14.622033    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.654078    9.017451   14.639790    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.374427    0.003566   17.048546    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634535    7.369082   16.925741    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548309    0.013617   16.965816    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795592    7.355031   16.959964    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383915    0.005783    9.969817    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780312    2.475521    9.966995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849071    0.005635    9.960977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282715    2.483487    9.982178    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723334    3.296937   12.292789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.299387    0.836151   12.307092    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.223096    3.295127   12.312528    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.778737    0.841851   12.313587    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.195686    1.645620   14.666369    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635243    4.118993   14.637153    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.696142    1.665865   14.636981    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136976    4.114248   14.615312    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540659    4.908628   17.037065    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131080    2.465071   16.954080    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710149    4.910944   16.938212    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278807    2.469485   16.966342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216040    4.930719    9.993753    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639766    7.334793    9.972513    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704711    4.924972   10.008977    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116586    7.348302    9.967017    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542160    8.162187   12.297086    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119527    5.700611   12.324595    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.027885    8.169605   12.308117    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638628    5.730788   12.324023    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056784    6.540564   14.638857    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465612    9.007188   14.665610    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538498    6.532260   14.634711    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.937861    9.000220   14.655135    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692557   -0.005135   17.098866    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953600    7.363630   16.939374    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859196   -0.002332   16.962679    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120644    7.361824   16.935270    ( 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 21:53:41  -185.984335  -2.68
iter:   2 21:56:01  -185.699908  -2.78  -2.40
iter:   3 21:58:23  -185.776002c -3.50  -2.69
iter:   4 22:00:46  -185.422051c -3.99  -2.50
iter:   5 22:03:07  -185.413038c -4.76  -3.10
iter:   6 22:05:28  -185.408193c -4.68  -3.23
iter:   7 22:07:51  -185.407165c -5.10  -3.39
iter:   8 22:10:12  -185.406471c -5.34  -3.52
iter:   9 22:12:33  -185.406421c -5.91  -3.60
iter:  10 22:14:53  -185.410861c -5.59  -3.65
iter:  11 22:17:14  -185.406483c -5.66  -3.48
iter:  12 22:19:38  -185.406069c -6.07  -3.71
iter:  13 22:22:03  -185.406205c -6.29  -3.92
iter:  14 22:24:26  -185.406061c -6.57  -3.98
iter:  15 22:26:49  -185.406002c -6.71  -4.09c
iter:  16 22:29:12  -185.406284c -6.58  -4.18c
iter:  17 22:31:34  -185.405862c -6.90  -4.09c
iter:  18 22:33:55  -185.405846c -6.82  -4.22c
iter:  19 22:36:17  -185.405876c -7.40  -4.44c
iter:  20 22:38:40  -185.405845c -7.49c -4.51c

Converged after 20 iterations.

Dipole moment: (-25.102102, -0.354333, -0.027809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.415036
Potential:      +57.545811
External:        +0.000000
XC:             +96.763111
Entropy (-ST):   -3.518057
Local:           -4.540703
--------------------------
Free energy:   -187.164874
Extrapolated:  -185.405845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45826    1.41828
  0   478     -0.45446    1.40248
  0   479     -0.44350    1.35559
  0   480     -0.43264    1.30727

  1   477     -0.40114    1.15864
  1   478     -0.39677    1.13728
  1   479     -0.38071    1.05777
  1   480     -0.35091    0.90909


Fermi level: -0.36914

No gap

Forces in eV/Ang:
  0 Au   -0.00801    0.00207   -0.05291
  1 Pd   -0.01054   -0.02795   -0.03261
  2 Au   -0.00550   -0.01212   -0.05372
  3 Pd   -0.00516   -0.01910   -0.01319
  4 Pd    0.00478   -0.01732    0.05279
  5 Pd   -0.00145   -0.04816   -0.03284
  6 Pd    0.00231   -0.00665    0.03281
  7 Pd   -0.03767   -0.05313   -0.04668
  8 Pd   -0.02835   -0.06401   -0.03657
  9 Pd    0.00617    0.00351    0.01797
 10 Pd   -0.01523   -0.04674    0.00860
 11 Pd    0.02487    0.00947    0.02522
 12 Au    0.00088    0.00172    0.03722
 13 Pd    0.00464   -0.00657    0.04141
 14 Pd    0.00475    0.00943    0.02836
 15 Pd    0.00078   -0.01667    0.04337
 16 Pd    0.00323    0.00749   -0.01363
 17 Pd    0.00475    0.03038   -0.03047
 18 Pd    0.00894    0.00890   -0.01190
 19 Pd   -0.00534    0.02985   -0.03912
 20 Pd   -0.00142    0.03100    0.00334
 21 Pd    0.01562    0.03149   -0.00136
 22 Au    0.00284    0.03502   -0.03332
 23 Pd    0.02463    0.04093    0.01482
 24 Pd    0.01449    0.06384   -0.03934
 25 Au    0.00600   -0.00594   -0.03861
 26 Pd   -0.01759    0.05178    0.00530
 27 Pd   -0.03909    0.01161   -0.01003
 28 Au    0.00506   -0.00933    0.04746
 29 Pd   -0.00747   -0.00129   -0.01092
 30 Pd   -0.00318   -0.00763    0.02015
 31 Pd   -0.01005    0.00397    0.00663
 32 Pd   -0.01221    0.00029   -0.01294
 33 Pd    0.00900   -0.00613   -0.02091
 34 Pd    0.01791    0.00027   -0.00191
 35 Pd    0.01035   -0.01562   -0.02055
 36 Pd   -0.02747   -0.04177    0.06072
 37 Pd    0.01752   -0.02249   -0.04710
 38 Au    0.02814    0.00223   -0.00021
 39 Au    0.02269   -0.04445   -0.00861
 40 Pd    0.05341   -0.04964   -0.01849
 41 Pd   -0.00590   -0.03728    0.01231
 42 Au   -0.02076   -0.03486   -0.02516
 43 Pd   -0.02588   -0.02704    0.03221
 44 Au   -0.00765    0.01454    0.06193
 45 Pd   -0.01121   -0.00896    0.03789
 46 Pd   -0.00640    0.00007    0.01481
 47 Pd   -0.00592   -0.01803    0.02635
 48 Pd   -0.00358   -0.01385    0.00197
 49 Pd   -0.00934    0.03711   -0.04097
 50 Pd   -0.00107   -0.01522   -0.03613
 51 Pd    0.01284    0.02025   -0.04182
 52 Au    0.01990    0.05470    0.02007
 53 Pd   -0.00219    0.02126    0.00016
 54 Au   -0.01475    0.03528   -0.01896
 55 Pd   -0.03381    0.00328    0.00503
 56 Pd   -0.01152    0.01657   -0.04306
 57 Pd    0.03892    0.02793    0.00734
 58 Pd    0.01799    0.04423    0.02026
 59 Pd    0.00121    0.02450    0.00392
 60 Au   -0.00937   -0.01026    0.05162
 61 Pd    0.00497    0.00808    0.00795
 62 Pd    0.00914    0.00088    0.00653
 63 Pd   -0.00187    0.00426    0.01010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682332    0.015978    9.847658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130345    2.502460   10.001596    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564407   -0.002407    9.880839    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966264    2.485962   10.019444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357178    3.291619   12.318426    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.930781    0.835841   12.321605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541897    3.280617   12.334929    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140137    0.843423   12.282829    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561443    1.659600   14.627814    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958774    4.092682   14.627933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367052    1.647993   14.647311    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782303    4.094131   14.637663    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212260    4.912134   17.052379    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787262    2.461643   16.939574    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367940    4.905009   16.941204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953139    2.463264   16.943819    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538321    4.915113   10.023469    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949606    7.327580    9.951081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380408    4.916446   10.017589    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806449    7.327123    9.966835    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221587    8.180239   12.282713    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797016    5.730106   12.335407    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390064    8.183270   12.284723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956812    5.701343   12.329389    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366861    6.528432   14.637544    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.820224    9.001548   14.650644    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220336    6.531162   14.624418    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653198    9.021432   14.641142    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.374695    0.003071   17.071011    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632833    7.368777   16.919704    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547269    0.014476   16.970606    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794127    7.353994   16.961528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382926    0.005600    9.965641    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780519    2.478147    9.960112    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849246    0.006207    9.957040    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282691    2.485618    9.975862    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719554    3.291765   12.299907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304548    0.831646   12.296190    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226369    3.292913   12.311759    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.781129    0.835924   12.311326    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201745    1.640754   14.664772    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632966    4.114913   14.642143    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694319    1.658063   14.638957    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137039    4.111775   14.622736    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539947    4.909400   17.058181    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129482    2.463692   16.958106    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710793    4.909152   16.938429    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278756    2.468466   16.972659    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215770    4.929552    9.991979    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640287    7.335568    9.960606    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704162    4.925833   10.002806    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116978    7.348151    9.956994    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544155    8.168868   12.295663    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118923    5.704766   12.324773    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.027988    8.175257   12.301953    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635414    5.731244   12.324529    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057228    6.542788   14.631907    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467773    9.011642   14.667829    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540737    6.534230   14.638662    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942123    9.004529   14.657913    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692049   -0.006048   17.124569    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953538    7.363230   16.939618    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859701   -0.002526   16.968428    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120381    7.360490   16.935275    ( 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 22:42:05  -185.964950  -2.70
iter:   2 22:44:26  -185.670262  -2.80  -2.42
iter:   3 22:46:48  -185.436606  -3.76  -2.70
iter:   4 22:49:10  -185.438327c -4.50  -3.08
iter:   5 22:51:32  -185.431982c -4.78  -3.04
iter:   6 22:53:54  -185.421452c -4.69  -3.15
iter:   7 22:56:16  -185.420121c -5.06  -3.40
iter:   8 22:58:40  -185.419719c -5.39  -3.52
iter:   9 23:01:04  -185.419281c -5.90  -3.60
iter:  10 23:03:27  -185.419799c -5.77  -3.67
iter:  11 23:05:52  -185.422658c -5.62  -3.67
iter:  12 23:08:16  -185.419062c -5.98  -3.56
iter:  13 23:10:37  -185.419051c -6.47  -3.95
iter:  14 23:13:00  -185.419038c -6.84  -4.02c
iter:  15 23:15:25  -185.418866c -6.73  -4.08c
iter:  16 23:17:51  -185.418761c -6.80  -4.16c
iter:  17 23:20:15  -185.419000c -6.81  -4.22c
iter:  18 23:22:40  -185.418657c -7.09  -4.17c
iter:  19 23:25:05  -185.418686c -7.28  -4.33c
iter:  20 23:27:28  -185.418714c -7.26  -4.45c
iter:  21 23:29:52  -185.418705c -7.43c -4.54c

Converged after 21 iterations.

Dipole moment: (-25.441977, -0.414899, -0.030821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.581871
Potential:      +61.816738
External:        +0.000000
XC:             +97.665635
Entropy (-ST):   -3.512326
Local:           -4.563044
--------------------------
Free energy:   -187.174868
Extrapolated:  -185.418705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46115    1.41938
  0   478     -0.45819    1.40713
  0   479     -0.44613    1.35561
  0   480     -0.43368    1.30006

  1   477     -0.40332    1.15652
  1   478     -0.39844    1.13264
  1   479     -0.38259    1.05408
  1   480     -0.35399    0.91138


Fermi level: -0.37176

No gap

Forces in eV/Ang:
  0 Au   -0.00787    0.00757   -0.03162
  1 Pd   -0.01731   -0.01936   -0.00103
  2 Au   -0.00658   -0.00101   -0.02180
  3 Pd   -0.00206   -0.01315    0.00552
  4 Pd   -0.00373   -0.01206    0.03564
  5 Pd   -0.00391    0.00444   -0.02097
  6 Pd   -0.00614   -0.00365    0.00742
  7 Pd   -0.00723    0.00482   -0.03347
  8 Pd   -0.00384   -0.03278   -0.02630
  9 Pd    0.01939   -0.00632    0.02180
 10 Pd   -0.00723   -0.01154    0.00963
 11 Pd    0.00483   -0.00194    0.02589
 12 Au    0.00564    0.00215   -0.01839
 13 Pd    0.01601   -0.01730    0.02112
 14 Pd    0.00531    0.02445    0.00933
 15 Pd   -0.01001   -0.02023    0.02106
 16 Pd    0.00675   -0.00169    0.01556
 17 Pd   -0.00380    0.03743   -0.00534
 18 Pd   -0.00334   -0.00364    0.01633
 19 Pd    0.00299    0.02382   -0.02558
 20 Pd    0.01238   -0.00671   -0.00649
 21 Pd    0.01128    0.02396   -0.02336
 22 Au    0.00139   -0.02226   -0.02649
 23 Pd    0.01497    0.01418   -0.00420
 24 Pd    0.00814    0.02633   -0.00885
 25 Au    0.01148   -0.01418   -0.01752
 26 Pd    0.00415    0.03203    0.00378
 27 Pd   -0.02376   -0.00763   -0.00511
 28 Au    0.00423   -0.01669   -0.02303
 29 Pd    0.00534   -0.00255    0.00339
 30 Pd   -0.00442   -0.01397    0.00640
 31 Pd   -0.01374    0.01128    0.00177
 32 Pd   -0.00609    0.01024   -0.02503
 33 Pd    0.00431   -0.02058    0.02096
 34 Pd    0.01695    0.00125   -0.01641
 35 Pd    0.02020   -0.02113   -0.00839
 36 Pd    0.01971   -0.00582    0.01141
 37 Pd   -0.00138    0.01393   -0.03668
 38 Au   -0.01240   -0.00771   -0.00060
 39 Au    0.01080    0.03737   -0.00922
 40 Pd    0.01253   -0.02657   -0.00485
 41 Pd   -0.00528   -0.01076    0.02282
 42 Au    0.00096   -0.00383   -0.01305
 43 Pd   -0.02379   -0.01503    0.02143
 44 Au   -0.00394    0.00474   -0.00119
 45 Pd   -0.00452   -0.01061    0.02928
 46 Pd   -0.01624    0.01571    0.01120
 47 Pd   -0.01130   -0.02144    0.01597
 48 Pd   -0.00104    0.00122    0.01661
 49 Pd   -0.01287    0.03035   -0.00486
 50 Pd    0.00262   -0.02624    0.01207
 51 Pd    0.01702    0.02633   -0.00360
 52 Au    0.01437   -0.01204    0.01165
 53 Pd   -0.00000   -0.00299   -0.00713
 54 Au   -0.02314   -0.02768   -0.01129
 55 Pd   -0.01405    0.02234   -0.01597
 56 Pd   -0.01657    0.01196   -0.02300
 57 Pd    0.01965    0.00633    0.03198
 58 Pd    0.00513    0.03445    0.01543
 59 Pd   -0.01086    0.00140    0.00509
 60 Au   -0.00199   -0.01196   -0.01504
 61 Pd    0.01082    0.00733    0.01353
 62 Pd    0.00415    0.00291   -0.00069
 63 Pd   -0.01226    0.01250    0.00469

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.725    38.724   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    197.033   197.033   1.1% |
Hamiltonian:                                24.204     0.103   0.0% |
 Atomic:                                     4.125     2.717   0.0% |
  XC Correction:                             1.408     1.408   0.0% |
 Calculate atomic Hamiltonians:             14.599    14.599   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.307     5.307   0.0% |
LCAO initialization:                       253.264     0.343   0.0% |
 LCAO eigensolver:                           9.471     0.003   0.0% |
  Calculate projections:                     0.154     0.154   0.0% |
  DenseAtomicCorrection:                     0.121     0.121   0.0% |
  Distribute overlap matrix:                 0.128     0.128   0.0% |
  Orbital Layouts:                           1.345     1.345   0.0% |
  Potential matrix:                          7.622     7.622   0.0% |
  Sum over cells:                            0.098     0.098   0.0% |
 LCAO to grid:                             241.285   241.285   1.3% ||
 Set positions (LCAO WFS):                   2.165     0.599   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.139     1.139   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.975     0.975   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               18071.978   400.627   2.1% ||
 Davidson:                               15742.738  2962.429  15.9% |-----|
  Apply H:                                1362.470  1337.838   7.2% |--|
   HMM T:                                   24.632    24.632   0.1% |
  Subspace diag:                          2556.178     0.039   0.0% |
   calc_h_matrix:                         1837.967   472.766   2.5% ||
    Apply H:                              1365.201  1338.188   7.2% |--|
     HMM T:                                 27.013    27.013   0.1% |
   diagonalize:                             53.603    53.603   0.3% |
   rotate_psi:                             664.569   664.569   3.6% ||
  calc. matrices:                         5617.306  2894.055  15.5% |-----|
   Apply H:                               2723.251  2673.953  14.3% |-----|
    HMM T:                                  49.297    49.297   0.3% |
  diagonalize:                            2007.216  2007.216  10.8% |---|
  rotate_psi:                             1237.139  1237.139   6.6% |--|
 Density:                                 1276.493     0.007   0.0% |
  Atomic density matrices:                   2.755     2.755   0.0% |
  Mix:                                     492.983   492.983   2.6% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          780.618   780.611   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              600.792     2.831   0.0% |
  Atomic:                                   63.875    28.156   0.2% |
   XC Correction:                           35.719    35.719   0.2% |
  Calculate atomic Hamiltonians:           403.312   403.312   2.2% ||
  Communicate:                               0.061     0.061   0.0% |
  Poisson:                                   1.511     1.511   0.0% |
  XC 3D grid:                              129.203   129.203   0.7% |
 Orthonormalize:                            51.327     0.002   0.0% |
  calc_s_matrix:                             9.068     9.068   0.0% |
  inverse-cholesky:                          0.802     0.802   0.0% |
  projections:                              27.703    27.703   0.1% |
  rotate_psi_s:                             13.752    13.752   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      75.498    75.498   0.4% |
-------------------------------------------------------------------
Total:                                             18661.727 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 23:30:32 2023
