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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 12:41:59 2023
Arch:   x86_64
Pid:    82973
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: -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: 251.95 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     Pd     Pd     Pd               
                 Au     Pd    Pd     PPd    Au     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    APd    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PAu    PPd    PAu    Pd                    
                                                            
            Au     Pd     Au     Pd                         
       Pd     Au     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 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 Au     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 Au     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 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     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 12:48:54  -235.302268
iter:   2 12:51:07  -218.671986  -1.31  -1.20
iter:   3 12:53:27  -215.340161  -1.38  -1.27
iter:   4 12:55:48  -228.944961  -0.90  -1.30
iter:   5 12:58:08  -201.741906  -0.83  -1.35
iter:   6 13:00:21  -190.133229  -1.85  -1.73
iter:   7 13:02:37  -185.243023  -1.82  -1.80
iter:   8 13:04:57  -184.473478  -2.43  -1.82
iter:   9 13:07:21  -183.591029  -2.12  -1.90
iter:  10 13:09:38  -181.924974  -2.41  -1.99
iter:  11 13:11:53  -181.758173  -2.92  -2.13
iter:  12 13:14:15  -181.632436c -3.18  -2.18
iter:  13 13:16:36  -181.384746c -2.84  -2.23
iter:  14 13:18:54  -181.370601c -3.19  -2.33
iter:  15 13:21:12  -181.414085c -3.70  -2.40
iter:  16 13:23:32  -181.360276c -3.59  -2.41
iter:  17 13:25:54  -181.303713c -3.65  -2.49
iter:  18 13:28:16  -181.296696c -4.01  -2.60
iter:  19 13:30:35  -181.285470c -4.02  -2.66
iter:  20 13:32:57  -181.294024c -4.06  -2.76
iter:  21 13:35:17  -181.299678c -4.34  -2.85
iter:  22 13:37:38  -181.283742c -4.48  -2.88
iter:  23 13:40:00  -181.273233c -4.83  -3.00
iter:  24 13:42:21  -181.271701c -4.88  -3.14
iter:  25 13:44:43  -181.267959c -4.92  -3.22
iter:  26 13:47:07  -181.265699c -5.13  -3.35
iter:  27 13:49:35  -181.266423c -5.19  -3.43
iter:  28 13:52:02  -181.264905c -5.51  -3.35
iter:  29 13:54:28  -181.262070c -5.46  -3.49
iter:  30 13:56:55  -181.261534c -5.78  -3.63
iter:  31 13:59:20  -181.261192c -6.08  -3.76
iter:  32 14:01:49  -181.260919c -6.29  -3.84
iter:  33 14:04:05  -181.260839c -6.32  -3.90
iter:  34 14:07:02  -181.261451c -6.38  -3.88
iter:  35 14:09:35  -181.260721c -6.53  -3.86
iter:  36 14:12:04  -181.260747c -6.91  -4.07c
iter:  37 14:14:32  -181.260733c -7.23  -4.12c
iter:  38 14:17:07  -181.260726c -7.45c -4.17c

Converged after 38 iterations.

Dipole moment: (-33.157787, -1.257790, 0.087627) |e|*Ang

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

Kinetic:       -295.010386
Potential:      +28.145908
External:        +0.000000
XC:             +91.844009
Entropy (-ST):   -3.470512
Local:           -4.505001
--------------------------
Free energy:   -182.995982
Extrapolated:  -181.260726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49283    1.42052
  0   470     -0.47903    1.36213
  0   471     -0.46086    1.28075
  0   472     -0.45710    1.26333

  1   469     -0.45078    1.23370
  1   470     -0.43764    1.17070
  1   471     -0.41695    1.06884
  1   472     -0.40758    1.02208


Fermi level: -0.40316

No gap

Forces in eV/Ang:
  0 Au   -0.03458   -0.22622   -0.61166
  1 Pd    0.07275    0.17778   -0.10973
  2 Pd    0.01083   -0.16881   -0.08663
  3 Au   -0.08881    0.19201   -0.46338
  4 Pd    0.02295    0.26830    0.27966
  5 Pd   -0.11808    0.01965    0.21982
  6 Pd    0.14758   -0.02209    0.00199
  7 Au    0.14258    0.05207    0.25097
  8 Pd    0.04912    0.08269    0.10628
  9 Pd    0.43074   -0.09312    0.18234
 10 Pd    0.02583    0.38570   -0.03155
 11 Pd   -0.13417    0.11084    0.19321
 12 Pd   -0.07079    0.00071   -0.24155
 13 Pd    0.12421    0.07436   -0.23795
 14 Pd   -0.09493    0.09167   -0.18320
 15 Pd    0.08754   -0.04301   -0.06379
 16 Pd    0.08518   -0.10368    0.06570
 17 Pd    0.08178    0.12190    0.09552
 18 Pd    0.05697   -0.13779    0.10122
 19 Pd    0.00888   -0.22986   -0.04471
 20 Pd   -0.00303   -0.00155    0.13328
 21 Pd   -0.07059   -0.24292    0.15374
 22 Pd    0.29856   -0.02283   -0.02475
 23 Pd    0.18112   -0.15187    0.16451
 24 Pd   -0.20003   -0.11424    0.07828
 25 Pd   -0.16712   -0.17502   -0.07135
 26 Au   -0.15584   -0.11242   -0.18182
 27 Au    0.12989    0.07929    0.60614
 28 Pd   -0.17342   -0.10992    0.07566
 29 Pd   -0.22516    0.04557    0.05181
 30 Pd    0.00498    0.03316   -0.22988
 31 Au   -0.13182   -0.07209   -0.63040
 32 Pd    0.07524    0.21480   -0.08965
 33 Pd    0.09192   -0.03410   -0.13247
 34 Au   -0.09436    0.18290   -0.47447
 35 Pd   -0.16229    0.04349    0.10912
 36 Pd   -0.12574   -0.08436    0.40299
 37 Pd   -0.00170    0.21148    0.16356
 38 Au    0.18252    0.09128    0.27812
 39 Pd    0.07700    0.08203    0.09346
 40 Pd   -0.34727   -0.05640   -0.19398
 41 Pd   -0.13507   -0.13852    0.07908
 42 Au    0.06543   -0.40683    0.02716
 43 Pd    0.13868   -0.06057    0.02897
 44 Pd    0.10506   -0.21748    0.05700
 45 Au   -0.13983    0.06435    0.63593
 46 Pd   -0.12838   -0.11049   -0.06849
 47 Pd   -0.06194    0.10543    0.11101
 48 Pd   -0.24420   -0.10129    0.06546
 49 Pd   -0.09674   -0.05971   -0.05722
 50 Au    0.11746   -0.04545   -0.61835
 51 Pd    0.29735    0.13560    0.10147
 52 Au   -0.12082   -0.10008   -0.16841
 53 Pd   -0.21996   -0.08733    0.20179
 54 Pd   -0.22172   -0.00363    0.07722
 55 Pd   -0.26996    0.14396   -0.06429
 56 Pd    0.20179    0.03589   -0.06105
 57 Au    0.32447    0.24411    0.23425
 58 Pd    0.09114    0.07744    0.01262
 59 Pd    0.00494   -0.02423   -0.13048
 60 Pd    0.06015    0.11878   -0.12931
 61 Pd    0.13664    0.03682   -0.06101
 62 Pd    0.09710    0.03361    0.09365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.698814   -0.022622    9.938834    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128311    2.475150    9.989027    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540883   -0.016881    9.991337    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949684    2.476573    9.953662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379624    3.303326   12.344799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946757    0.821089   12.338815    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554558    3.274287   12.317032    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.135294    0.824331   12.341930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544712    1.646517   14.644293    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.001639    4.086308   14.651899    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379912    1.676818   14.630510    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782677    4.106704   14.652986    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207779    4.914816   16.926343    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808515    2.464808   16.926703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949072    2.466539   16.932177    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548555    4.910443    9.993621    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.967083    7.361749   10.006570    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.385507    4.926934   10.009552    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801791    7.358337   10.010122    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215746    8.168254   12.312361    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795791    5.733713   12.330161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370270    8.166948   12.332207    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.988421    5.731585   12.314357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395442    6.537805   14.650116    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776091    8.998940   14.641494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198146    6.535490   14.626530    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.618038    8.999122   14.615483    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390319    0.007929   17.011112    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.616281    7.361124   16.958064    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517285    0.004557   16.955679    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796592    7.375432   16.927509    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.364148   -0.007209    9.936960    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803618    2.478852    9.991035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873935   -0.003410    9.986753    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.274071    2.475662    9.952553    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686042    3.280845   12.327745    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270933    0.810688   12.357131    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214688    3.297644   12.333189    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.814346    0.828252   12.344645    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222558    1.646451   14.643011    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.598896    4.089981   14.614268    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688765    1.624396   14.641574    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.127580    4.054937   14.636381    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.553669    4.908687   16.953395    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131543    2.435624   16.956198    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.688288    4.921179   17.014090    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270669    2.446323   16.943649    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208664    4.925287   10.011101    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.609203    7.361987   10.006546    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692598    4.908773    9.994278    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132783    7.367572    9.938165    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.569536    8.204800   12.326980    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.108954    5.723860   12.299992    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030391    8.182507   12.337012    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611451    5.733505   12.324555    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.025391    6.567388   14.627236    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491331    9.013953   14.627560    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.572247    6.577403   14.657090    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967679    9.018108   14.634927    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702766   -0.002423   16.937450    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964580    7.383994   16.937567    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878406    0.003682   16.944397    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130747    7.375477   16.959863    ( 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 14:20:54  -197.058849  -1.42
iter:   2 14:23:31  -214.707285  -1.22  -1.74
iter:   3 14:26:00  -187.319215  -1.73  -1.61
iter:   4 14:28:36  -183.446042  -2.49  -2.00
iter:   5 14:31:17  -182.112547  -2.86  -2.23
iter:   6 14:33:49  -181.812783  -3.33  -2.40
iter:   7 14:36:57  -181.715332c -3.44  -2.55
iter:   8 14:39:34  -181.648613c -3.87  -2.62
iter:   9 14:42:12  -181.620477c -3.74  -2.78
iter:  10 14:44:53  -181.610622c -4.06  -2.93
iter:  11 14:47:40  -181.616585c -4.62  -3.04
iter:  12 14:50:41  -181.604311c -4.99  -3.02
iter:  13 14:53:18  -181.604290c -5.05  -3.14
iter:  14 14:56:22  -181.602655c -4.85  -3.20
iter:  15 14:59:21  -181.600890c -5.19  -3.27
iter:  16 15:02:02  -181.600896c -5.38  -3.41
iter:  17 15:04:53  -181.601617c -5.54  -3.42
iter:  18 15:07:35  -181.600812c -5.64  -3.46
iter:  19 15:10:17  -181.599236c -5.58  -3.46
iter:  20 15:13:30  -181.598856c -5.63  -3.67
iter:  21 15:16:11  -181.598777c -5.96  -3.71
iter:  22 15:19:30  -181.598529c -6.29  -3.88
iter:  23 15:22:10  -181.599488c -5.99  -3.93
iter:  24 15:24:49  -181.598685c -6.32  -3.85
iter:  25 15:27:27  -181.598682c -6.81  -4.07c
iter:  26 15:30:06  -181.598707c -7.05  -4.18c
iter:  27 15:32:49  -181.598853c -7.21  -4.22c
iter:  28 15:35:40  -181.598768c -7.23  -4.26c
iter:  29 15:38:25  -181.598977c -7.23  -4.31c
iter:  30 15:41:15  -181.598887c -7.33  -4.34c
iter:  31 15:44:00  -181.598928c -7.46c -4.35c

Converged after 31 iterations.

Dipole moment: (-30.384340, 0.690835, 0.098352) |e|*Ang

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

Kinetic:       -321.912310
Potential:      +52.217540
External:        +0.000000
XC:             +94.290108
Entropy (-ST):   -3.473870
Local:           -4.457332
--------------------------
Free energy:   -183.335863
Extrapolated:  -181.598928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49857    1.41345
  0   470     -0.48738    1.36603
  0   471     -0.46575    1.26889
  0   472     -0.46320    1.25707

  1   469     -0.45913    1.23793
  1   470     -0.44625    1.17633
  1   471     -0.42403    1.06700
  1   472     -0.41234    1.00865


Fermi level: -0.41061

No gap

Forces in eV/Ang:
  0 Au    0.01937    0.00984   -0.14810
  1 Pd   -0.04135    0.00080    0.02720
  2 Pd   -0.03645   -0.02700    0.02530
  3 Au    0.06539    0.00146   -0.17024
  4 Pd    0.02571    0.03219   -0.03663
  5 Pd    0.12065    0.05653   -0.12833
  6 Pd    0.12638    0.04720   -0.03558
  7 Au   -0.11713   -0.07049   -0.10214
  8 Pd    0.06339   -0.06291    0.10320
  9 Pd    0.08875    0.11786    0.14283
 10 Pd    0.02598   -0.04309    0.09328
 11 Pd   -0.04557    0.07174    0.14907
 12 Pd   -0.03895   -0.00430   -0.14316
 13 Pd    0.04847    0.02877   -0.13388
 14 Pd   -0.01599   -0.00492   -0.07154
 15 Pd    0.04416    0.03018   -0.02258
 16 Pd    0.03511   -0.06520    0.04439
 17 Pd    0.06377    0.03544    0.06858
 18 Pd   -0.01130   -0.05547    0.07829
 19 Pd   -0.11840   -0.06211   -0.02620
 20 Pd   -0.00162   -0.01160    0.08364
 21 Pd    0.06199    0.00649   -0.00104
 22 Pd   -0.00682   -0.01741    0.08289
 23 Pd    0.07593   -0.09988    0.13596
 24 Pd   -0.04925   -0.06263   -0.00874
 25 Pd   -0.07597   -0.04445   -0.02187
 26 Au   -0.02879    0.10023    0.23956
 27 Au   -0.01991    0.01407    0.17427
 28 Pd   -0.08413    0.02913   -0.00147
 29 Pd   -0.02149   -0.02060   -0.01644
 30 Pd    0.00504    0.00762   -0.10954
 31 Au    0.00180    0.01822   -0.16611
 32 Pd   -0.02835    0.05282    0.07239
 33 Pd    0.00546    0.03278    0.00197
 34 Au    0.00345   -0.03693   -0.15329
 35 Pd   -0.11672   -0.07837   -0.04291
 36 Pd    0.12201    0.03680   -0.07385
 37 Pd   -0.03693    0.03811   -0.03888
 38 Au   -0.13241    0.03078   -0.16255
 39 Pd   -0.00725    0.06826    0.09182
 40 Pd   -0.01274    0.02549    0.06918
 41 Pd   -0.04529   -0.03044    0.08953
 42 Au   -0.03738    0.11750    0.14243
 43 Pd    0.01043   -0.03715   -0.04628
 44 Pd   -0.02583   -0.06609    0.07106
 45 Au   -0.00031   -0.03454    0.18742
 46 Pd    0.00158    0.00093   -0.03692
 47 Pd   -0.04189    0.04920    0.07835
 48 Pd   -0.03033   -0.06655    0.04443
 49 Pd   -0.06346    0.01257   -0.03108
 50 Au    0.00793    0.01393   -0.22801
 51 Pd   -0.00852   -0.08384   -0.08412
 52 Au    0.06759    0.08700    0.02055
 53 Pd    0.08133    0.02927   -0.19003
 54 Pd   -0.06449   -0.01862    0.00932
 55 Pd    0.02600   -0.15792    0.10841
 56 Pd   -0.04376    0.07400    0.10867
 57 Au   -0.02592   -0.15938   -0.06579
 58 Pd    0.08710    0.02982    0.05125
 59 Pd   -0.01150   -0.00734   -0.02611
 60 Pd    0.09437    0.10089   -0.00157
 61 Pd    0.06206    0.00719   -0.03380
 62 Pd   -0.00631    0.01375    0.02076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.700309   -0.026015    9.909969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125098    2.478778    9.989909    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536990   -0.023283    9.992466    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.955287    2.480558    9.925251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382979    3.312293   12.346234    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958007    0.827852   12.328723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571741    3.279168   12.313060    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124928    0.817421   12.335411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552836    1.641071   14.658041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.020214    4.097740   14.671627    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383355    1.679635   14.640397    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774870    4.116996   14.673635    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201979    4.914345   16.905399    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816451    2.469532   16.906877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945380    2.467809   16.920467    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555274    4.912989    9.989806    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.972736    7.352336   10.012881    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.394322    4.933355   10.019183    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801651    7.349342   10.020962    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.202576    8.156680   12.308518    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795548    5.732374   12.342242    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375853    8.162846   12.335149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993593    5.729168   12.323209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.407605    6.523525   14.668716    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.766559    8.989607   14.642066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.186257    6.526996   14.622646    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.611692    9.008184   14.638869    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390658    0.011093   17.042818    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.603347    7.362221   16.959404    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.510382    0.003141   16.954856    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797259    7.376951   16.910588    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.361728   -0.006591    9.905691    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801919    2.489081    9.997412    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.876379   -0.000394    9.984340    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.272582    2.475139    9.925833    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.669656    3.272876   12.325079    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282185    0.813157   12.356826    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210492    3.306148   12.332061    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.803052    0.833538   12.331857    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223272    1.655778   14.655221    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.590550    4.091732   14.618206    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.680972    1.618208   14.653239    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.124668    4.060088   14.652977    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.557605    4.903294   16.948754    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130722    2.423847   16.965342    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.685471    4.918566   17.047871    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.268292    2.444229   16.938124    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202709    4.932931   10.022142    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.600925    7.352470   10.012857    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.683520    4.909002    9.989636    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.136014    7.368237    9.900159    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.574492    8.198048   12.319516    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.114169    5.731676   12.298957    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035182    8.184069   12.319606    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.599770    5.731334   12.327143    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.022949    6.552451   14.638177    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.490414    9.023008   14.638594    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.575782    6.564294   14.654335    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979310    9.023010   14.640955    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.701568   -0.003733   16.931910    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.976415    7.397730   16.934816    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.888121    0.005224   16.939372    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131967    7.377696   16.964066    ( 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 15:48:01  -186.235703  -1.98
iter:   2 15:50:40  -196.675336  -1.72  -2.01
iter:   3 15:53:44  -183.375831  -2.18  -1.78
iter:   4 15:56:30  -181.977278  -3.09  -2.25
iter:   5 15:59:10  -181.742144  -3.57  -2.63
iter:   6 16:01:47  -181.701886c -4.00  -2.81
iter:   7 16:04:23  -181.689915c -4.43  -2.94
iter:   8 16:07:04  -181.680858c -4.32  -3.03
iter:   9 16:10:12  -181.684505c -4.65  -3.16
iter:  10 16:12:51  -181.674986c -4.90  -3.14
iter:  11 16:15:30  -181.673810c -5.32  -3.32
iter:  12 16:18:06  -181.673305c -5.73  -3.40
iter:  13 16:20:45  -181.672247c -5.40  -3.46
iter:  14 16:23:22  -181.672788c -5.57  -3.57
iter:  15 16:26:01  -181.673062c -5.94  -3.60
iter:  16 16:28:35  -181.672506c -6.00  -3.66
iter:  17 16:31:18  -181.672143c -5.99  -3.66
iter:  18 16:34:35  -181.672416c -6.20  -3.85
iter:  19 16:38:08  -181.671901c -6.26  -3.82
iter:  20 16:40:57  -181.671830c -6.35  -3.95
iter:  21 16:43:29  -181.672364c -6.29  -4.05c
iter:  22 16:46:04  -181.671757c -6.73  -4.03c
iter:  23 16:49:06  -181.671768c -7.03  -4.21c
iter:  24 16:52:12  -181.671834c -7.06  -4.37c
iter:  25 16:54:55  -181.671790c -7.49c -4.42c

Converged after 25 iterations.

Dipole moment: (-29.799019, 1.286908, 0.105519) |e|*Ang

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

Kinetic:       -326.091705
Potential:      +55.643287
External:        +0.000000
XC:             +94.990963
Entropy (-ST):   -3.471663
Local:           -4.478504
--------------------------
Free energy:   -183.407622
Extrapolated:  -181.671790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50157    1.40642
  0   470     -0.49117    1.36213
  0   471     -0.47011    1.26739
  0   472     -0.46736    1.25457

  1   469     -0.46359    1.23685
  1   470     -0.45039    1.17364
  1   471     -0.42822    1.06449
  1   472     -0.41518    0.99938


Fermi level: -0.41530

No gap

Forces in eV/Ang:
  0 Au    0.00332    0.00667   -0.07013
  1 Pd   -0.01319   -0.00875    0.04344
  2 Pd   -0.01381    0.00869    0.02328
  3 Au    0.02626   -0.01751   -0.08729
  4 Pd    0.00960   -0.01976   -0.01291
  5 Pd    0.01621   -0.00352   -0.08574
  6 Pd    0.01045   -0.00123    0.03827
  7 Au    0.02157    0.01097   -0.03429
  8 Pd   -0.04057    0.01227   -0.07474
  9 Pd   -0.01573    0.04170    0.06763
 10 Pd    0.02377   -0.09303    0.00819
 11 Pd   -0.02586   -0.02096    0.02353
 12 Pd   -0.00312    0.01527    0.00176
 13 Pd   -0.00624   -0.00179    0.01382
 14 Pd    0.01479   -0.01938    0.02906
 15 Pd    0.00494    0.02428   -0.00922
 16 Pd    0.01784   -0.01294    0.01722
 17 Pd    0.02284    0.00200    0.03056
 18 Pd   -0.03887    0.00132    0.00505
 19 Pd    0.01937    0.06501    0.08143
 20 Pd   -0.04882   -0.03041    0.07330
 21 Pd   -0.00804    0.01688   -0.01444
 22 Pd   -0.01690    0.00217    0.08010
 23 Pd   -0.05743   -0.01720    0.07156
 24 Pd    0.03454    0.00180   -0.07198
 25 Pd    0.07263    0.07323   -0.03353
 26 Au    0.06634   -0.02365   -0.00425
 27 Au   -0.00759    0.00827    0.10945
 28 Pd   -0.02713    0.00661    0.00663
 29 Pd   -0.00382   -0.02100    0.05151
 30 Pd    0.00876   -0.00828    0.01621
 31 Au    0.00676    0.00366   -0.10383
 32 Pd   -0.01224    0.01547    0.02586
 33 Pd   -0.00171    0.02240    0.01301
 34 Au   -0.01097   -0.03473   -0.07299
 35 Pd    0.01283    0.00532    0.00028
 36 Pd   -0.02295    0.00911   -0.11103
 37 Pd   -0.03683   -0.06163   -0.01795
 38 Au    0.00604   -0.02049   -0.06333
 39 Pd   -0.04173    0.00488   -0.11565
 40 Pd    0.07882    0.01465    0.05076
 41 Pd    0.06907    0.06039    0.00127
 42 Au   -0.04499   -0.00385    0.00165
 43 Pd   -0.00633    0.00473    0.01789
 44 Pd   -0.04538   -0.00624    0.06786
 45 Au    0.00907   -0.02593    0.10920
 46 Pd    0.04328    0.04357    0.04331
 47 Pd   -0.01598   -0.01654    0.00986
 48 Pd    0.03523   -0.01000   -0.00035
 49 Pd   -0.00798    0.02944    0.01164
 50 Au   -0.01350   -0.00408   -0.11504
 51 Pd   -0.04503   -0.00017   -0.03728
 52 Au   -0.01863   -0.00195   -0.02739
 53 Pd    0.02431    0.03419   -0.05948
 54 Pd    0.07262    0.00498    0.03837
 55 Pd    0.00826   -0.03763    0.06028
 56 Pd   -0.05314    0.00814    0.01873
 57 Au   -0.03397    0.00944   -0.02391
 58 Pd   -0.04531   -0.06923   -0.06090
 59 Pd    0.01784    0.00926    0.06334
 60 Pd    0.02313    0.02332    0.00667
 61 Pd   -0.00065   -0.00021    0.02114
 62 Pd    0.00032   -0.00823   -0.01438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.700950   -0.026994    9.891898    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123004    2.479386    9.994793    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534407   -0.024583    9.995145    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959467    2.480290    9.905868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385061    3.313351   12.346185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962362    0.829271   12.316932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.577995    3.280204   12.316514    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125316    0.817114   12.330685    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550388    1.641416   14.653278    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.024868    4.105221   14.685365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387129    1.670984   14.643797    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769298    4.117645   14.682495    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199835    4.916011   16.899232    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818262    2.470837   16.902425    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945783    2.466229   16.920117    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557936    4.916322    9.987491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976620    7.347976   10.016788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399599    4.935729   10.025627    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797289    7.346627   10.024758    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201461    8.160388   12.316872    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789763    5.728464   12.354469    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376086    8.162810   12.334822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994120    5.728706   12.334779    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.404747    6.517218   14.682552    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.767348    8.986952   14.634099    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191019    6.532679   14.617438    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.617199    9.007330   14.643731    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390364    0.013189   17.066204    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.596144    7.362851   16.960821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.507269    0.000494   16.960870    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798477    7.376505   16.907200    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.361378   -0.006283    9.882981    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800340    2.494379   10.001741    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.877171    0.002877    9.984721    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.270546    2.471651    9.908517    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.666275    3.271601   12.324845    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281929    0.814535   12.345327    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205089    3.301968   12.330305    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.801540    0.832867   12.322214    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218875    1.659087   14.645223    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.596253    4.093680   14.624411    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686505    1.623128   14.656721    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.118904    4.059391   14.657579    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.558425    4.902213   16.949757    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125609    2.419215   16.975874    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.685258    4.915105   17.071881    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272239    2.448353   16.941491    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199055    4.933390   10.026592    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.601948    7.348438   10.014707    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679854    4.912273    9.989571    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.135731    7.367755    9.874438    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.571667    8.196805   12.313614    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.112872    5.733086   12.294829    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.038413    8.188134   12.308919    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.604372    5.731339   12.332603    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.022231    6.544734   14.647816    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484744    9.026449   14.643410    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.573988    6.562948   14.651735    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977381    9.016485   14.635443    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703363   -0.003083   16.937375    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.982425    7.404484   16.934380    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.891097    0.005744   16.940305    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132699    7.377440   16.963839    ( 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 16:58:46  -182.050882  -2.70
iter:   2 17:01:19  -183.054642  -2.84  -2.54
iter:   3 17:03:57  -181.998969  -3.13  -2.25
iter:   4 17:06:38  -181.711827  -4.03  -2.58
iter:   5 17:09:14  -181.705494c -4.72  -3.18
iter:   6 17:11:55  -181.703149c -4.88  -3.26
iter:   7 17:14:35  -181.700572c -5.07  -3.36
iter:   8 17:17:23  -181.699913c -5.17  -3.51
iter:   9 17:20:10  -181.701053c -5.74  -3.63
iter:  10 17:22:53  -181.699862c -5.80  -3.59
iter:  11 17:25:36  -181.699343c -5.99  -3.64
iter:  12 17:28:17  -181.699310c -6.10  -3.79
iter:  13 17:31:06  -181.698988c -6.21  -3.93
iter:  14 17:33:45  -181.699010c -6.50  -3.98
iter:  15 17:36:30  -181.699339c -6.53  -4.07c
iter:  16 17:39:10  -181.698911c -6.68  -4.01c
iter:  17 17:41:55  -181.698905c -6.86  -4.11c
iter:  18 17:45:07  -181.698889c -6.72  -4.33c
iter:  19 17:47:45  -181.698837c -7.39  -4.50c
iter:  20 17:50:31  -181.698849c -7.54c -4.56c

Converged after 20 iterations.

Dipole moment: (-29.580019, 1.110467, 0.107174) |e|*Ang

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

Kinetic:       -329.799848
Potential:      +58.695396
External:        +0.000000
XC:             +95.627937
Entropy (-ST):   -3.463342
Local:           -4.490664
--------------------------
Free energy:   -183.430520
Extrapolated:  -181.698849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50380    1.40024
  0   470     -0.49319    1.35480
  0   471     -0.47340    1.26544
  0   472     -0.47098    1.25417

  1   469     -0.46720    1.23641
  1   470     -0.45316    1.16910
  1   471     -0.43135    1.06164
  1   472     -0.41848    0.99733


Fermi level: -0.41901

No gap

Forces in eV/Ang:
  0 Au    0.00043    0.00351   -0.02808
  1 Pd    0.00765    0.00769    0.03349
  2 Pd    0.00787    0.00343    0.00359
  3 Au   -0.01898    0.00355   -0.02222
  4 Pd   -0.03990   -0.05670    0.01729
  5 Pd    0.00579   -0.00600   -0.04569
  6 Pd   -0.00511   -0.00158    0.01075
  7 Au    0.00087    0.02894   -0.02069
  8 Pd   -0.00391    0.00955   -0.04594
  9 Pd   -0.05872   -0.05072    0.02165
 10 Pd   -0.03045   -0.06199   -0.02685
 11 Pd    0.02688   -0.03084   -0.02448
 12 Pd    0.01495    0.02192    0.04229
 13 Pd   -0.00064   -0.02260    0.04987
 14 Pd   -0.00390   -0.03395    0.03205
 15 Pd   -0.00088   -0.00700    0.01322
 16 Pd   -0.01383    0.01582    0.00564
 17 Pd   -0.02117   -0.01373    0.02011
 18 Pd    0.00028    0.02497    0.01285
 19 Pd    0.05872    0.03599    0.01904
 20 Pd    0.00840    0.00509    0.04319
 21 Pd   -0.02500    0.02425   -0.01947
 22 Pd   -0.03638    0.00061    0.03007
 23 Pd   -0.03435    0.03306    0.02887
 24 Pd    0.02340    0.03843   -0.01213
 25 Pd    0.05359    0.03395   -0.00715
 26 Au    0.06596    0.01380   -0.02599
 27 Au   -0.00534   -0.01276    0.05559
 28 Pd    0.02346   -0.00616    0.02380
 29 Pd    0.01473   -0.00159    0.01635
 30 Pd    0.01185   -0.00315    0.04315
 31 Au    0.00875   -0.00707   -0.06202
 32 Pd   -0.00359   -0.01435   -0.02365
 33 Pd   -0.01109   -0.01376   -0.02043
 34 Au    0.00466    0.00867   -0.02537
 35 Pd    0.01945    0.01210   -0.01466
 36 Pd   -0.00461   -0.00165   -0.06196
 37 Pd    0.02767   -0.01974    0.00214
 38 Au   -0.00686   -0.05172   -0.02456
 39 Pd    0.02516   -0.02530   -0.07898
 40 Pd    0.03192   -0.00384    0.02232
 41 Pd    0.00896   -0.01313   -0.03258
 42 Au    0.00642    0.00798    0.00480
 43 Pd   -0.02870    0.01545    0.03148
 44 Pd   -0.00149    0.02163    0.04057
 45 Au    0.01747    0.01072    0.06462
 46 Pd    0.00586    0.01666    0.02374
 47 Pd    0.01737   -0.02140    0.01577
 48 Pd    0.01643    0.02257    0.00544
 49 Pd    0.00191   -0.00213    0.01011
 50 Au    0.00017    0.00319   -0.04624
 51 Pd   -0.06472    0.00450   -0.02979
 52 Au   -0.01036   -0.00054   -0.02381
 53 Pd    0.01653    0.01134   -0.01714
 54 Pd    0.03614    0.00536    0.02106
 55 Pd    0.03588    0.01193    0.02467
 56 Pd   -0.02581   -0.02066   -0.01108
 57 Au   -0.07370    0.03238    0.00630
 58 Pd   -0.04320    0.00871   -0.05308
 59 Pd    0.00788    0.00464    0.02036
 60 Pd   -0.02636   -0.00258    0.01610
 61 Pd   -0.01096    0.01594   -0.00341
 62 Pd   -0.00675   -0.01006   -0.00815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701432   -0.027137    9.878400    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122923    2.481023   10.001418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534131   -0.025229    9.996785    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958988    2.481063    9.892706    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380569    3.306657   12.348635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966100    0.829708   12.304987    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.581440    3.280929   12.318809    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124312    0.820256   12.325199    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549874    1.642216   14.646636    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.020216    4.102134   14.695547    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384584    1.659288   14.642397    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770241    4.114673   14.684529    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200533    4.919642   16.900663    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819682    2.468634   16.905667    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944997    2.460984   16.923236    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559504    4.916849    9.988109    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976682    7.347598   10.019685    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399495    4.935333   10.031845    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795718    7.348192   10.029139    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207802    8.165560   12.322133    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788840    5.727622   12.366281    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373328    8.165853   12.332229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.989643    5.728357   12.344208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400203    6.518027   14.693664    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769920    8.990384   14.629557    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198981    6.538603   14.614143    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.627808    9.010067   14.644609    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.389484    0.012475   17.085817    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.595444    7.362389   16.964801    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.507532   -0.000866   16.965214    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800658    7.376061   16.910210    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.362267   -0.007061    9.862766    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.799034    2.495344   10.000748    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.876132    0.002480    9.981764    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.270343    2.471472    9.895854    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.665981    3.271904   12.322337    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282548    0.815123   12.332241    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206559    3.298568   12.329768    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798637    0.825912   12.313678    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220884    1.657754   14.631874    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.601999    4.094070   14.630333    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688919    1.622398   14.654697    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.117369    4.061052   14.661816    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.555068    4.903405   16.954000    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123417    2.419337   16.986404    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.687381    4.915038   17.093218    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274269    2.451992   16.945438    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199527    4.931375   10.031636    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.603789    7.349114   10.016837    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.677802    4.913203    9.990461    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.135970    7.368130    9.854578    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.561971    8.196146   12.306386    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.111608    5.734469   12.289953    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042560    8.191414   12.300555    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.609870    5.731846   12.337794    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.026871    6.541845   14.656052    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.478870    9.025807   14.644886    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.563219    6.565391   14.651258    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971906    9.015897   14.626679    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704978   -0.002337   16.941627    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.982214    7.408081   16.936233    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.891682    0.008335   16.939607    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132107    7.376172   16.963052    ( 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 17:54:31  -182.007366  -2.77
iter:   2 17:57:12  -182.250446  -3.00  -2.56
iter:   3 17:59:48  -182.117543c -3.30  -2.49
iter:   4 18:02:29  -181.723954  -3.97  -2.49
iter:   5 18:05:08  -181.719771c -4.87  -3.19
iter:   6 18:08:16  -181.716996c -4.94  -3.29
iter:   7 18:10:56  -181.715937c -5.05  -3.41
iter:   8 18:13:30  -181.715496c -5.36  -3.56
iter:   9 18:16:12  -181.715150c -5.89  -3.67
iter:  10 18:18:52  -181.715532c -5.76  -3.69
iter:  11 18:21:41  -181.714845c -5.92  -3.78
iter:  12 18:24:28  -181.714496c -6.44  -3.96
iter:  13 18:27:14  -181.714667c -6.68  -4.05c
iter:  14 18:30:21  -181.714437c -6.70  -4.09c
iter:  15 18:33:12  -181.714303c -6.72  -4.21c
iter:  16 18:36:24  -181.714413c -6.94  -4.26c
iter:  17 18:39:21  -181.714322c -7.23  -4.29c
iter:  18 18:42:17  -181.714271c -7.26  -4.49c
iter:  19 18:45:07  -181.714354c -7.60c -4.58c

Converged after 19 iterations.

Dipole moment: (-29.881589, 1.183440, 0.105766) |e|*Ang

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

Kinetic:       -332.924173
Potential:      +61.258560
External:        +0.000000
XC:             +96.175235
Entropy (-ST):   -3.456267
Local:           -4.495843
--------------------------
Free energy:   -183.442488
Extrapolated:  -181.714354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50512    1.39712
  0   470     -0.49378    1.34833
  0   471     -0.47540    1.26516
  0   472     -0.47334    1.25554

  1   469     -0.46886    1.23450
  1   470     -0.45477    1.16692
  1   471     -0.43307    1.05989
  1   472     -0.42084    0.99884


Fermi level: -0.42107

No gap

Forces in eV/Ang:
  0 Au   -0.00121    0.00698   -0.00176
  1 Pd    0.01056    0.01077    0.00140
  2 Pd    0.01325    0.00363   -0.01211
  3 Au   -0.01956    0.00206    0.01400
  4 Pd   -0.01270   -0.02599    0.02098
  5 Pd   -0.01780   -0.01188   -0.02727
  6 Pd   -0.01973    0.00310   -0.00300
  7 Au    0.00486    0.00227   -0.00350
  8 Pd   -0.00514   -0.00589    0.00420
  9 Pd   -0.02155   -0.03981   -0.00244
 10 Pd   -0.00175    0.00572    0.00150
 11 Pd    0.01797   -0.02804   -0.01965
 12 Pd    0.01784    0.01122    0.02511
 13 Pd    0.00436   -0.03013    0.00278
 14 Pd   -0.01036   -0.03492    0.01549
 15 Pd   -0.00268   -0.00644    0.01988
 16 Pd   -0.01507    0.01140    0.00515
 17 Pd   -0.01903   -0.00690    0.04646
 18 Pd    0.01785    0.00705    0.03622
 19 Pd    0.03096    0.01362   -0.00831
 20 Pd    0.00511    0.01658    0.00981
 21 Pd   -0.01298    0.00398   -0.00005
 22 Pd   -0.00240    0.00551    0.01926
 23 Pd   -0.01604    0.02685   -0.00640
 24 Pd    0.01539    0.02188    0.02408
 25 Pd    0.00832    0.01127    0.03890
 26 Au    0.00743    0.00459   -0.00578
 27 Au    0.00482   -0.01670    0.00718
 28 Pd    0.03344    0.00089    0.01375
 29 Pd    0.01377    0.00530   -0.02288
 30 Pd    0.00993    0.01145    0.01828
 31 Au   -0.00256    0.00289   -0.03198
 32 Pd   -0.00267   -0.01712   -0.01904
 33 Pd   -0.00088   -0.01277   -0.04411
 34 Au    0.00516    0.01238    0.00390
 35 Pd    0.01673    0.01883    0.00690
 36 Pd   -0.00601   -0.01073   -0.04101
 37 Pd    0.01751   -0.00270   -0.00081
 38 Au    0.00745   -0.00560   -0.00562
 39 Pd    0.01582   -0.02101   -0.00689
 40 Pd    0.00639   -0.00746    0.01823
 41 Pd   -0.00828   -0.02049   -0.01562
 42 Au    0.00296   -0.01825    0.01019
 43 Pd   -0.01991    0.01147    0.03021
 44 Pd    0.01521    0.01719   -0.00534
 45 Au    0.00466    0.01073    0.01813
 46 Pd   -0.01091   -0.00356   -0.01464
 47 Pd    0.00833   -0.00145    0.03415
 48 Pd    0.00126    0.01636    0.00816
 49 Pd    0.00710   -0.00236    0.00216
 50 Au   -0.00098   -0.01348   -0.00423
 51 Pd   -0.02663   -0.00371   -0.01793
 52 Au   -0.01017   -0.00625   -0.01497
 53 Pd   -0.00426   -0.02138   -0.00211
 54 Pd    0.00549    0.00760    0.01030
 55 Pd    0.00443    0.02124   -0.00178
 56 Pd    0.00975    0.00023   -0.00669
 57 Au   -0.00113    0.02178    0.01822
 58 Pd   -0.01794    0.02007   -0.01467
 59 Pd   -0.00259   -0.00046   -0.02793
 60 Pd   -0.04097   -0.00148   -0.00388
 61 Pd   -0.00911    0.01874   -0.03280
 62 Pd   -0.00787    0.01230    0.02197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701517   -0.026148    9.873451    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123856    2.482633   10.003743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535375   -0.024913    9.996041    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.957122    2.481234    9.889494    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378350    3.301877   12.351488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965388    0.828488   12.297059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580413    3.281688   12.319337    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124545    0.820998   12.322627    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548753    1.641513   14.645170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.016805    4.097667   14.699140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384405    1.656036   14.642930    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772049    4.110497   14.683588    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202711    4.922041   16.903436    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820695    2.464434   16.906152    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943649    2.455103   16.925936    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559794    4.916675    9.990519    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975244    7.348423   10.021453    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.397744    4.934606   10.039970    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797018    7.349116   10.035197    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212772    8.169067   12.323321    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788482    5.729029   12.371558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371275    8.167226   12.331503    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.988207    5.728946   12.350324    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396693    6.520824   14.696951    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772705    8.993571   14.630542    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202417    6.542196   14.617845    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.631781    9.011281   14.645147    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.389735    0.010402   17.093462    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.598709    7.362651   16.967481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.509142   -0.000897   16.963899    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802547    7.377364   16.912826    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.362203   -0.006699    9.851921    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798098    2.493897    9.998878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875836    0.001289    9.975672    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.270782    2.472303    9.891757    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.667674    3.274102   12.322553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282096    0.814170   12.322203    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208297    3.296751   12.329091    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798503    0.823663   12.309440    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222595    1.655224   14.626907    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.605143    4.093546   14.635023    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.689228    1.620441   14.652778    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.116511    4.059455   14.664726    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.551812    4.905000   16.958815    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124081    2.421093   16.989294    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.688520    4.915812   17.102687    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273965    2.452960   16.944841    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200197    4.930791   10.037641    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.604698    7.350831   10.018546    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.677840    4.913630    9.990940    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.135727    7.366447    9.846894    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.555890    8.195135   12.301613    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.110045    5.734319   12.286664    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043596    8.189994   12.296712    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612506    5.732918   12.340858    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028560    6.542617   14.658992    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477906    9.026239   14.645169    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.560340    6.568088   14.652836    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968212    9.017375   14.622300    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705202   -0.002138   16.939749    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977755    7.409531   16.936167    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.890953    0.011311   16.935392    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130967    7.377457   16.965629    ( 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 18:49:50  -181.902157  -3.18
iter:   2 18:52:53  -182.712037  -3.07  -2.69
iter:   3 18:55:48  -181.833837  -3.39  -2.33
iter:   4 18:58:38  -181.723164  -4.33  -2.81
iter:   5 19:01:38  -181.721474c -5.10  -3.42
iter:   6 19:04:44  -181.720478c -5.41  -3.52
iter:   7 19:08:02  -181.719917c -5.51  -3.61
iter:   8 19:11:04  -181.719639c -5.72  -3.76
iter:   9 19:13:58  -181.719495c -6.27  -3.89
iter:  10 19:16:53  -181.720062c -6.22  -3.98
iter:  11 19:19:50  -181.719449c -6.29  -3.92
iter:  12 19:22:36  -181.719386c -6.64  -4.10c
iter:  13 19:25:27  -181.719487c -6.96  -4.29c
iter:  14 19:28:19  -181.719385c -7.08  -4.33c
iter:  15 19:31:09  -181.719361c -7.13  -4.46c
iter:  16 19:34:04  -181.719391c -7.28  -4.63c
iter:  17 19:36:58  -181.719315c -7.58c -4.63c

Converged after 17 iterations.

Dipole moment: (-30.209990, 1.134395, 0.106507) |e|*Ang

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

Kinetic:       -333.488785
Potential:      +61.680990
External:        +0.000000
XC:             +96.310025
Entropy (-ST):   -3.454482
Local:           -4.494304
--------------------------
Free energy:   -183.446555
Extrapolated:  -181.719315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50707    1.39940
  0   470     -0.49454    1.34544
  0   471     -0.47755    1.26859
  0   472     -0.47471    1.25535

  1   469     -0.47006    1.23347
  1   470     -0.45632    1.16760
  1   471     -0.43467    1.06083
  1   472     -0.42286    1.00185


Fermi level: -0.42248

No gap

Forces in eV/Ang:
  0 Au    0.00457    0.00208    0.00205
  1 Pd    0.00160    0.00442   -0.01842
  2 Pd    0.00242    0.00343   -0.02824
  3 Au   -0.00512    0.00377    0.01690
  4 Pd    0.00074   -0.00171    0.00886
  5 Pd   -0.00528   -0.01041    0.01424
  6 Pd   -0.01483   -0.00219   -0.00200
  7 Au   -0.00510   -0.00647    0.00160
  8 Pd    0.00756   -0.00940    0.00222
  9 Pd   -0.00113   -0.01187   -0.01203
 10 Pd   -0.00178    0.01741   -0.00488
 11 Pd    0.01122    0.00500   -0.01008
 12 Pd    0.01150   -0.00261    0.01446
 13 Pd    0.00105   -0.01661   -0.00756
 14 Pd   -0.00672   -0.01991    0.00940
 15 Pd    0.00144   -0.00084    0.01070
 16 Pd   -0.00737    0.00571   -0.00275
 17 Pd   -0.01150   -0.00413    0.03723
 18 Pd    0.00877    0.00216    0.02348
 19 Pd   -0.00212   -0.00588   -0.00580
 20 Pd    0.01217    0.01347    0.00638
 21 Pd   -0.00036    0.00387    0.01149
 22 Pd    0.00283    0.00157    0.00286
 23 Pd    0.01671    0.00733   -0.01747
 24 Pd   -0.00648   -0.00510    0.00813
 25 Pd   -0.02341   -0.01464    0.02997
 26 Au    0.00099    0.00658   -0.01456
 27 Au    0.00474   -0.01161   -0.00528
 28 Pd    0.02867    0.00511    0.01448
 29 Pd    0.00811    0.00556   -0.01425
 30 Pd   -0.00165    0.01463    0.00918
 31 Au    0.00642   -0.00176   -0.01796
 32 Pd   -0.00248   -0.01213   -0.01578
 33 Pd   -0.00629   -0.01082   -0.04638
 34 Au    0.00318    0.01159    0.00831
 35 Pd    0.00044   -0.00116    0.01170
 36 Pd    0.00184   -0.00762   -0.01012
 37 Pd    0.01343    0.00864    0.00243
 38 Au   -0.00269   -0.00246   -0.00392
 39 Pd    0.01203   -0.00508    0.00172
 40 Pd   -0.01333    0.00018   -0.00678
 41 Pd   -0.01775   -0.01372   -0.02379
 42 Au    0.00788    0.00553    0.00670
 43 Pd   -0.00932    0.00484    0.01425
 44 Pd    0.00758    0.00737   -0.01485
 45 Au    0.00102    0.00509    0.00290
 46 Pd   -0.00214   -0.00568   -0.01508
 47 Pd    0.00176    0.00311    0.02235
 48 Pd    0.00299    0.00704   -0.00587
 49 Pd    0.00205   -0.00340   -0.00987
 50 Au   -0.00550   -0.00264    0.00094
 51 Pd    0.00048   -0.00102   -0.00420
 52 Au    0.00562   -0.00226    0.01862
 53 Pd   -0.00561   -0.00467    0.01383
 54 Pd   -0.02043    0.00034    0.01062
 55 Pd    0.00609    0.01370   -0.01590
 56 Pd    0.00899   -0.00083   -0.02203
 57 Au   -0.00267   -0.00838    0.00785
 58 Pd    0.00826    0.01578   -0.01207
 59 Pd   -0.00597   -0.00167   -0.02916
 60 Pd   -0.02358    0.00401    0.00077
 61 Pd   -0.00495    0.00555   -0.02038
 62 Pd   -0.00683    0.01305    0.02438

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    63.177    63.177   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    299.034   299.034   1.2% |
Hamiltonian:                                34.740     0.191   0.0% |
 Atomic:                                     3.746     2.044   0.0% |
  XC Correction:                             1.702     1.702   0.0% |
 Calculate atomic Hamiltonians:             23.233    23.233   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 7.469     7.469   0.0% |
LCAO initialization:                       256.053     0.394   0.0% |
 LCAO eigensolver:                           9.213     0.005   0.0% |
  Calculate projections:                     0.156     0.156   0.0% |
  DenseAtomicCorrection:                     0.099     0.099   0.0% |
  Distribute overlap matrix:                 0.030     0.030   0.0% |
  Orbital Layouts:                           1.137     1.137   0.0% |
  Potential matrix:                          7.692     7.692   0.0% |
  Sum over cells:                            0.093     0.093   0.0% |
 LCAO to grid:                             244.373   244.373   1.0% |
 Set positions (LCAO WFS):                   2.072     0.480   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.180     1.180   0.0% |
  ST tci:                                    0.330     0.330   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                1.100     1.100   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                               24197.604  1694.085   6.8% |--|
 Davidson:                               20001.186  3891.417  15.6% |-----|
  Apply H:                                1677.511  1642.715   6.6% |--|
   HMM T:                                   34.795    34.795   0.1% |
  Subspace diag:                          3211.734     0.053   0.0% |
   calc_h_matrix:                         2259.655   619.915   2.5% ||
    Apply H:                              1639.741  1604.009   6.4% |--|
     HMM T:                                 35.732    35.732   0.1% |
   diagonalize:                             67.977    67.977   0.3% |
   rotate_psi:                             884.049   884.049   3.5% ||
  calc. matrices:                         7009.374  3699.272  14.8% |-----|
   Apply H:                               3310.101  3240.388  13.0% |----|
    HMM T:                                  69.713    69.713   0.3% |
  diagonalize:                            2607.993  2607.993  10.5% |---|
  rotate_psi:                             1603.157  1603.157   6.4% |--|
 Density:                                 1604.843     0.011   0.0% |
  Atomic density matrices:                   5.079     5.079   0.0% |
  Mix:                                     634.113   634.113   2.5% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          965.459   965.449   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              821.912     3.563   0.0% |
  Atomic:                                  164.007   129.229   0.5% |
   XC Correction:                           34.778    34.778   0.1% |
  Calculate atomic Hamiltonians:           496.607   496.607   2.0% ||
  Communicate:                               0.655     0.655   0.0% |
  Poisson:                                   1.778     1.778   0.0% |
  XC 3D grid:                              155.301   155.301   0.6% |
 Orthonormalize:                            75.579     0.004   0.0% |
  calc_s_matrix:                            14.092    14.092   0.1% |
  inverse-cholesky:                          1.117     1.117   0.0% |
  projections:                              41.419    41.419   0.2% |
  rotate_psi_s:                             18.948    18.948   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     101.783   101.783   0.4% |
-------------------------------------------------------------------
Total:                                             24953.601 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:37:52 2023
