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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:51:23 2023
Arch:   x86_64
Pid:    87158
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.74 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 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 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     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 Au     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 Au    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 Au     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 Au    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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 11:58:38  -235.765917
iter:   2 12:00:57  -218.422248  -1.31  -1.20
iter:   3 12:03:15  -205.401742  -1.37  -1.27
iter:   4 12:05:34  -206.045209  -0.71  -1.35
iter:   5 12:07:55  -191.893602  -1.38  -1.56
iter:   6 12:10:17  -185.554444  -2.02  -1.75
iter:   7 12:12:39  -183.823762  -2.23  -1.83
iter:   8 12:15:00  -182.930959  -2.39  -1.90
iter:   9 12:17:21  -182.315296  -2.51  -2.00
iter:  10 12:19:44  -182.093884  -2.80  -2.09
iter:  11 12:22:10  -181.959755c -3.05  -2.17
iter:  12 12:24:24  -181.704929c -3.15  -2.23
iter:  13 12:26:47  -181.484270  -2.89  -2.32
iter:  14 12:29:08  -181.427423c -3.35  -2.51
iter:  15 12:31:23  -181.377314c -3.72  -2.57
iter:  16 12:33:43  -181.372508c -4.07  -2.65
iter:  17 12:36:01  -181.352044c -4.07  -2.71
iter:  18 12:38:19  -181.333308c -4.27  -2.78
iter:  19 12:40:35  -181.320934c -4.21  -2.91
iter:  20 12:42:54  -181.317252c -4.76  -3.03
iter:  21 12:45:11  -181.315247c -4.93  -3.11
iter:  22 12:47:28  -181.312220c -4.88  -3.17
iter:  23 12:49:45  -181.312268c -4.95  -3.24
iter:  24 12:52:03  -181.308316c -5.28  -3.28
iter:  25 12:54:24  -181.307428c -5.67  -3.44
iter:  26 12:56:43  -181.307680c -5.63  -3.48
iter:  27 12:58:59  -181.307369c -5.83  -3.52
iter:  28 13:01:21  -181.307110c -6.04  -3.54
iter:  29 13:03:43  -181.307236c -6.13  -3.57
iter:  30 13:06:02  -181.307274c -6.36  -3.60
iter:  31 13:08:18  -181.307158c -6.50  -3.64
iter:  32 13:10:33  -181.307377c -6.30  -3.68
iter:  33 13:12:47  -181.307506c -6.37  -3.77
iter:  34 13:15:05  -181.307362c -6.48  -3.79
iter:  35 13:17:23  -181.307287c -6.73  -3.86
iter:  36 13:19:41  -181.307306c -6.70  -3.96
iter:  37 13:21:57  -181.307169c -6.90  -3.99
iter:  38 13:24:17  -181.307076c -6.93  -4.10c
iter:  39 13:26:37  -181.307061c -6.99  -4.17c
iter:  40 13:28:55  -181.306963c -7.03  -4.18c
iter:  41 13:31:14  -181.306910c -7.46c -4.27c

Converged after 41 iterations.

Dipole moment: (-29.703434, 1.623802, 0.030274) |e|*Ang

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

Kinetic:       -312.102771
Potential:      +43.955376
External:        +0.000000
XC:             +93.028461
Entropy (-ST):   -3.528363
Local:           -4.423795
--------------------------
Free energy:   -183.071091
Extrapolated:  -181.306910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50576    1.41631
  0   470     -0.49684    1.37875
  0   471     -0.48686    1.33524
  0   472     -0.46898    1.25364

  1   469     -0.45399    1.18232
  1   470     -0.44627    1.14475
  1   471     -0.43000    1.06434
  1   472     -0.41808    1.00481


Fermi level: -0.41712

No gap

Forces in eV/Ang:
  0 Pd   -0.11421   -0.04708   -0.02822
  1 Pd    0.00090    0.11748   -0.00744
  2 Pd    0.07594    0.05844   -0.16454
  3 Pd   -0.03560   -0.12900    0.06682
  4 Pd    0.07507   -0.28163    0.27225
  5 Pd    0.19435    0.33040    0.05699
  6 Pd   -0.05080   -0.02290    0.02175
  7 Au   -0.10414    0.34637   -0.21866
  8 Pd    0.18981    0.21262    0.10182
  9 Pd    0.22915   -0.12486    0.15234
 10 Pd   -0.03515    0.08520   -0.02939
 11 Pd   -0.21339   -0.01999    0.02731
 12 Au   -0.10298   -0.00437    0.23669
 13 Pd   -0.06463   -0.02641   -0.23257
 14 Pd    0.03716   -0.15010   -0.24512
 15 Pd   -0.14845   -0.15230   -0.08004
 16 Pd    0.05461    0.21162   -0.09331
 17 Au   -0.07681   -0.07400   -0.63204
 18 Pd   -0.04541    0.16127   -0.10408
 19 Au   -0.00665   -0.25880   -0.19466
 20 Pd    0.07513   -0.04150    0.38078
 21 Pd   -0.17748   -0.04829   -0.27490
 22 Au   -0.11107    0.05751    0.26317
 23 Pd    0.16575   -0.45268    0.17112
 24 Au    0.13427   -0.07901    0.39585
 25 Pd   -0.00648   -0.15864    0.02882
 26 Pd    0.19440    0.08263    0.27028
 27 Pd   -0.12111    0.02855   -0.10522
 28 Pd    0.09492    0.10957   -0.11181
 29 Pd    0.06112    0.05533    0.01556
 30 Pd    0.08465    0.00794   -0.04161
 31 Pd   -0.04949    0.23085   -0.06769
 32 Pd   -0.01283   -0.25006    0.06137
 33 Pd    0.09838    0.13702    0.08174
 34 Pd    0.05548   -0.08057    0.09268
 35 Pd   -0.05838    0.13602    0.05999
 36 Pd   -0.19977    0.09978   -0.10527
 37 Pd    0.04364   -0.15335    0.16896
 38 Pd    0.06604    0.19730    0.07410
 39 Pd   -0.12554    0.24979   -0.22759
 40 Pd    0.09252   -0.07760   -0.23547
 41 Pd   -0.04533    0.37099    0.06349
 42 Pd   -0.10731   -0.05585   -0.18182
 43 Au    0.04142   -0.12470    0.26958
 44 Pd   -0.06285   -0.07591   -0.09258
 45 Pd    0.00203   -0.02527   -0.05756
 46 Pd    0.08816    0.04498   -0.03260
 47 Au    0.21033   -0.00461   -0.45615
 48 Pd   -0.06997    0.00578   -0.20937
 49 Pd    0.06243   -0.14953    0.03111
 50 Au    0.09480   -0.06866   -0.62814
 51 Pd    0.09670    0.16460    0.06080
 52 Pd   -0.09386   -0.28241    0.22619
 53 Au    0.07592    0.08552    0.22384
 54 Pd    0.09778   -0.24865    0.20969
 55 Pd    0.02397   -0.06619    0.08613
 56 Pd   -0.21813    0.02254   -0.08623
 57 Pd   -0.16860   -0.14027   -0.14248
 58 Au   -0.07465    0.08820   -0.40540
 59 Pd    0.17330    0.18694    0.19251
 60 Au    0.21119   -0.29856    0.48072
 61 Au   -0.22583    0.29382    0.63812
 62 Pd   -0.28444   -0.00820   -0.03887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690851   -0.004708    9.997178    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121126    2.469120    9.999256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547395    0.005844    9.983546    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955005    2.444472   10.006682    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384836    3.248333   12.344058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978000    0.852164   12.322531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534721    3.274206   12.319008    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110622    0.853761   12.294967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558782    1.659510   14.643848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981480    4.083134   14.648899    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373815    1.646768   14.630726    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774755    4.093622   14.636396    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204560    4.914307   16.974167    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789631    2.454731   16.927241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962281    2.442362   16.925985    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.524956    4.899514    9.991996    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964026    7.393278    9.990669    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.369648    4.907344    9.936796    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791553    7.388243    9.989592    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214193    8.165360   12.297366    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803607    5.729718   12.354910    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359581    8.186411   12.289342    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.947458    5.739619   12.343149    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393904    6.507724   14.650777    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.809521    9.002463   14.673250    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214210    6.537128   14.636548    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.653062    9.018627   14.660694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365219    0.002855   16.939975    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643115    7.383073   16.939317    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545912    0.005533   16.952054    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804559    7.372910   16.946336    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372381    0.023085    9.993231    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794811    2.432366   10.006137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874581    0.013702   10.008174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289056    2.449315   10.009268    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696434    3.290098   12.322831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.263531    0.829102   12.306305    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219222    3.261161   12.333728    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802698    0.838854   12.324242    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202304    1.663227   14.610906    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642875    4.087860   14.610118    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697738    1.675347   14.640015    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110305    4.090035   14.615483    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.543942    4.902274   16.977456    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114751    2.449781   16.941240    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702475    4.912217   16.944742    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292323    2.461870   16.947238    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.235891    4.914283    9.954385    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626625    7.372694    9.979063    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708515    4.899791   10.003111    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.130516    7.365250    9.937186    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549471    8.207700   12.322913    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111650    5.705627   12.339452    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.059979    8.199792   12.339216    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643400    5.709003   12.337802    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054784    6.546373   14.642278    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.449339    9.012619   14.625043    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.522941    6.538965   14.619417    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.951100    9.019184   14.593125    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719601    0.018694   16.969748    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.979684    7.342260   16.998570    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.842160    0.029382   17.014309    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.092592    7.371296   16.946611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:34:34  -189.934048  -1.50
iter:   2 13:36:53  -201.106701  -1.56  -1.87
iter:   3 13:39:13  -184.883422  -1.98  -1.70
iter:   4 13:41:29  -182.659762  -2.67  -2.07
iter:   5 13:43:44  -181.968072  -3.05  -2.31
iter:   6 13:46:00  -181.762230  -3.45  -2.47
iter:   7 13:48:16  -181.681736c -3.52  -2.62
iter:   8 13:50:32  -181.636735c -3.70  -2.72
iter:   9 13:52:51  -181.631023c -3.83  -2.88
iter:  10 13:55:08  -181.625044c -4.46  -2.98
iter:  11 13:57:23  -181.618676c -4.90  -3.05
iter:  12 13:59:41  -181.616537c -4.94  -3.13
iter:  13 14:02:00  -181.619350c -4.76  -3.20
iter:  14 14:04:17  -181.614206c -5.00  -3.23
iter:  15 14:06:35  -181.614068c -5.29  -3.34
iter:  16 14:08:52  -181.613158c -5.69  -3.38
iter:  17 14:11:09  -181.613003c -5.68  -3.46
iter:  18 14:13:26  -181.612282c -5.65  -3.50
iter:  19 14:15:43  -181.611770c -5.60  -3.60
iter:  20 14:18:03  -181.611657c -6.06  -3.70
iter:  21 14:20:24  -181.611449c -6.18  -3.75
iter:  22 14:22:47  -181.612109c -5.95  -3.83
iter:  23 14:25:08  -181.611379c -6.17  -3.77
iter:  24 14:27:27  -181.611431c -6.41  -4.01c
iter:  25 14:29:46  -181.611452c -6.93  -4.08c
iter:  26 14:32:06  -181.611514c -6.99  -4.11c
iter:  27 14:34:27  -181.611555c -6.95  -4.14c
iter:  28 14:36:47  -181.611740c -6.95  -4.24c
iter:  29 14:39:08  -181.611629c -7.13  -4.16c
iter:  30 14:41:30  -181.611683c -7.62c -4.36c

Converged after 30 iterations.

Dipole moment: (-29.949199, -1.614661, 0.032980) |e|*Ang

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

Kinetic:       -322.625741
Potential:      +52.332722
External:        +0.000000
XC:             +94.857056
Entropy (-ST):   -3.532924
Local:           -4.409258
--------------------------
Free energy:   -183.378145
Extrapolated:  -181.611683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51402    1.42524
  0   470     -0.50343    1.38092
  0   471     -0.49306    1.33573
  0   472     -0.47585    1.25733

  1   469     -0.45623    1.16363
  1   470     -0.45317    1.14872
  1   471     -0.43723    1.07003
  1   472     -0.42311    0.99951


Fermi level: -0.42320

No gap

Forces in eV/Ang:
  0 Pd   -0.02274    0.02214   -0.06124
  1 Pd   -0.01321    0.06087   -0.06803
  2 Pd    0.03333    0.03926   -0.03905
  3 Pd   -0.02221   -0.00897    0.05311
  4 Pd    0.03293    0.10021   -0.02713
  5 Pd   -0.02000   -0.00847    0.06409
  6 Pd    0.05569    0.06522    0.02540
  7 Au   -0.00409   -0.08398    0.08261
  8 Pd    0.00881    0.03380   -0.04633
  9 Pd    0.02270   -0.01792    0.14270
 10 Pd    0.03419   -0.02266    0.01101
 11 Pd    0.00087   -0.03499    0.12284
 12 Au   -0.02223   -0.03086    0.07701
 13 Pd   -0.05370    0.03670   -0.16471
 14 Pd    0.02659   -0.07977   -0.08777
 15 Pd   -0.01586   -0.03961    0.02306
 16 Pd   -0.01557    0.01687   -0.06067
 17 Au   -0.00832   -0.02660   -0.15042
 18 Pd   -0.04088   -0.00414   -0.07450
 19 Au   -0.00698    0.09668    0.03167
 20 Pd   -0.02939   -0.17718   -0.06862
 21 Pd    0.07449    0.02112   -0.02761
 22 Au    0.05602   -0.10984   -0.10839
 23 Pd   -0.02307   -0.08990    0.21665
 24 Au    0.00004    0.06377   -0.12816
 25 Pd    0.08762   -0.09256    0.07021
 26 Pd   -0.03053    0.04076   -0.00251
 27 Pd   -0.04072    0.04765   -0.01475
 28 Pd   -0.00016    0.01674   -0.05711
 29 Pd    0.05085    0.05666    0.09369
 30 Pd    0.07984   -0.01161    0.05789
 31 Pd    0.00509    0.01851    0.03204
 32 Pd    0.01055   -0.03437    0.07394
 33 Pd   -0.00845    0.03055    0.03412
 34 Pd    0.04100   -0.01934    0.06766
 35 Pd   -0.05917    0.00941   -0.04468
 36 Pd   -0.00783    0.11018   -0.04177
 37 Pd   -0.01976    0.07411   -0.07855
 38 Pd    0.00678    0.00595    0.02731
 39 Pd   -0.05699    0.01366    0.04706
 40 Pd   -0.07166    0.02916    0.03967
 41 Pd    0.00196    0.01466   -0.02536
 42 Pd    0.06205   -0.01284    0.04001
 43 Au   -0.02280   -0.07958    0.08240
 44 Pd   -0.00312   -0.00320   -0.05497
 45 Pd   -0.01840   -0.04246   -0.08361
 46 Pd    0.00060    0.05240   -0.05134
 47 Au   -0.00814   -0.02092   -0.13200
 48 Pd    0.07307    0.00744   -0.05701
 49 Pd    0.04153   -0.03405    0.03761
 50 Au   -0.00264   -0.00023   -0.19766
 51 Pd   -0.14620   -0.00056   -0.15313
 52 Pd   -0.04568    0.01700   -0.06166
 53 Au    0.04739   -0.02935   -0.16341
 54 Pd    0.01264   -0.06884   -0.01771
 55 Pd   -0.03857   -0.05587    0.05067
 56 Pd    0.06627    0.09519    0.11760
 57 Pd   -0.02030   -0.02854    0.16852
 58 Au   -0.00825    0.00292    0.23758
 59 Pd   -0.06003    0.04447    0.04910
 60 Au    0.02223    0.02953    0.07797
 61 Au    0.02905   -0.01888    0.17836
 62 Pd   -0.02948    0.02568   -0.06543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686702   -0.003066    9.990237    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119735    2.477373    9.991908    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552089    0.010905    9.976901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952104    2.441565   10.013342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389476    3.254727   12.345296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978816    0.856267   12.330211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539875    3.280795   12.322039    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108610    0.850075   12.300441    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562593    1.666325   14.640462    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987364    4.079336   14.666383    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376918    1.645648   14.631452    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771615    4.089597   14.649874    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200636    4.910959   16.985942    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782941    2.458234   16.906201    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.965671    2.431605   16.912938    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.521021    4.892995    9.993237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963197    7.398277    9.982804    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367600    4.903394    9.911227    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786517    7.390245    9.980093    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.213350    8.171724   12.297786    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801619    5.710246   12.353378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364816    8.187926   12.282243    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.951735    5.728808   12.335607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393960    6.491307   14.676410    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.811559    9.008049   14.665614    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223431    6.524882   14.644451    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.652759    9.024213   14.664520    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359053    0.008355   16.936813    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644536    7.386512   16.931549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552246    0.012397   16.962253    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814332    7.371795   16.951863    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.372172    0.028549    9.995613    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795738    2.424923   10.014931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875173    0.019027   10.013041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294256    2.446038   10.017868    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689256    3.293159   12.318987    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.259672    0.842331   12.300269    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217782    3.266721   12.327932    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804419    0.842475   12.328268    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194341    1.668462   14.612465    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.636655    4.089786   14.610772    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697260    1.682524   14.638279    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115279    4.087823   14.616986    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.542144    4.891923   16.990303    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113468    2.448292   16.933991    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700549    4.907319   16.934978    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293722    2.468125   16.941283    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.238210    4.911988    9.933439    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633337    7.373573    9.969829    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713878    4.893905   10.007583    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131671    7.364186    9.906652    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535386    8.210133   12.307548    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.105370    5.703158   12.336319    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.066168    8.197966   12.325226    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646225    5.697916   12.339094    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051045    6.539429   14.648971    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453084    9.023084   14.636244    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.518228    6.533806   14.635182    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.949092    9.020830   14.612253    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715841    0.026255   16.977886    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.985247    7.340879   17.014142    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.841829    0.031824   17.042943    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.085149    7.373903   16.939064    ( 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 14:44:50  -183.675316  -2.23
iter:   2 14:47:10  -190.206072  -2.07  -2.19
iter:   3 14:49:30  -182.306035  -2.51  -1.89
iter:   4 14:51:50  -181.749994  -3.38  -2.46
iter:   5 14:54:12  -181.704933  -3.88  -2.85
iter:   6 14:56:32  -181.685223c -4.34  -2.94
iter:   7 14:58:52  -181.676656c -4.67  -3.09
iter:   8 15:01:12  -181.670844c -4.41  -3.19
iter:   9 15:03:29  -181.670695c -4.89  -3.37
iter:  10 15:05:47  -181.670914c -5.39  -3.42
iter:  11 15:08:04  -181.670443c -5.63  -3.43
iter:  12 15:10:22  -181.669257c -5.61  -3.49
iter:  13 15:12:41  -181.668592c -5.49  -3.64
iter:  14 15:14:59  -181.668607c -6.03  -3.78
iter:  15 15:17:18  -181.668439c -6.48  -3.85
iter:  16 15:19:34  -181.668427c -6.42  -3.91
iter:  17 15:21:53  -181.668708c -6.16  -3.85
iter:  18 15:24:10  -181.668105c -6.35  -3.84
iter:  19 15:26:31  -181.667979c -6.77  -4.10c
iter:  20 15:28:49  -181.668022c -7.01  -4.20c
iter:  21 15:31:11  -181.668008c -7.01  -4.25c
iter:  22 15:33:31  -181.668013c -7.20  -4.36c
iter:  23 15:35:50  -181.668072c -7.05  -4.32c
iter:  24 15:38:10  -181.668042c -7.59c -4.35c

Converged after 24 iterations.

Dipole moment: (-29.590271, -3.122131, 0.034991) |e|*Ang

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

Kinetic:       -325.935390
Potential:      +55.016733
External:        +0.000000
XC:             +95.483766
Entropy (-ST):   -3.528500
Local:           -4.468900
--------------------------
Free energy:   -183.432292
Extrapolated:  -181.668042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51529    1.41463
  0   470     -0.50744    1.38161
  0   471     -0.49590    1.33125
  0   472     -0.47838    1.25114

  1   469     -0.46022    1.16434
  1   470     -0.45617    1.14457
  1   471     -0.44071    1.06816
  1   472     -0.42616    0.99552


Fermi level: -0.42706

No gap

Forces in eV/Ang:
  0 Pd    0.02612    0.03481   -0.04873
  1 Pd   -0.00030   -0.01660   -0.02314
  2 Pd   -0.00318    0.02105    0.00368
  3 Pd   -0.00846    0.01543    0.03572
  4 Pd    0.00312    0.07814   -0.04181
  5 Pd   -0.02350   -0.04033    0.03861
  6 Pd    0.00983    0.01196    0.02449
  7 Au    0.00554    0.00230   -0.01753
  8 Pd   -0.03420   -0.01764   -0.05780
  9 Pd   -0.00684    0.03658    0.07591
 10 Pd    0.00925   -0.03156   -0.06237
 11 Pd    0.02632    0.01079    0.06110
 12 Au   -0.00046   -0.01214    0.08711
 13 Pd   -0.01990    0.01146   -0.03427
 14 Pd    0.00295   -0.02780    0.01368
 15 Pd    0.02118    0.00700   -0.00101
 16 Pd   -0.02174   -0.03148   -0.03771
 17 Au    0.00520   -0.01367   -0.08949
 18 Pd    0.00860   -0.02800   -0.02945
 19 Au    0.03959   -0.03209   -0.00088
 20 Pd   -0.00212   -0.04240   -0.08316
 21 Pd   -0.02129   -0.03101    0.06997
 22 Au    0.03171    0.03600   -0.02107
 23 Pd   -0.02595    0.01050    0.10854
 24 Au   -0.03214   -0.01087   -0.00851
 25 Pd   -0.00272   -0.00500   -0.01008
 26 Pd   -0.02617   -0.00999   -0.09058
 27 Pd    0.01616    0.01870    0.04595
 28 Pd   -0.01432   -0.00017   -0.00139
 29 Pd   -0.02859    0.01618    0.04910
 30 Pd    0.05628    0.04886    0.02820
 31 Pd    0.00968   -0.01318    0.01561
 32 Pd    0.00576    0.02561    0.02539
 33 Pd   -0.02861    0.00284   -0.02273
 34 Pd    0.01850    0.01499   -0.02080
 35 Pd    0.02701   -0.03514    0.00182
 36 Pd    0.02091   -0.01530    0.08335
 37 Pd   -0.03745    0.07918   -0.05966
 38 Pd   -0.02375   -0.01583    0.03890
 39 Pd    0.03520   -0.04678    0.05150
 40 Pd   -0.06224   -0.00957    0.04228
 41 Pd   -0.02197   -0.04138   -0.04056
 42 Pd    0.05118    0.00810    0.01048
 43 Au   -0.01696   -0.02219    0.08037
 44 Pd    0.00909   -0.01480   -0.01886
 45 Pd   -0.01331   -0.02263   -0.03174
 46 Pd   -0.03333    0.02048   -0.02864
 47 Au   -0.02006    0.00604   -0.07496
 48 Pd    0.02990   -0.00606   -0.00726
 49 Pd    0.00422    0.01356   -0.01632
 50 Au   -0.00319   -0.00263   -0.13509
 51 Pd   -0.01020   -0.06048   -0.01628
 52 Pd    0.02539    0.07538   -0.04390
 53 Au   -0.01387   -0.04227   -0.05699
 54 Pd   -0.05576    0.05906   -0.07776
 55 Pd   -0.00337    0.02218   -0.05887
 56 Pd    0.06450    0.02001    0.04226
 57 Pd    0.04339    0.00702    0.06067
 58 Au   -0.00906   -0.02773    0.07902
 59 Pd   -0.02560   -0.00329    0.00684
 60 Au   -0.01776    0.03545    0.05973
 61 Au    0.02478   -0.02118    0.11586
 62 Pd    0.02777    0.01829   -0.01477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688057    0.001938    9.980996    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119207    2.478784    9.986122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553798    0.015918    9.974012    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949706    2.441816   10.020963    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392013    3.265812   12.341779    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977142    0.854331   12.338523    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542713    3.284605   12.326569    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107993    0.851261   12.298627    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560500    1.667683   14.632068    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989961    4.082165   14.683823    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379051    1.641509   14.623068    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772729    4.089509   14.663102    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.198536    4.908100   17.003410    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777468    2.460862   16.892642    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.967505    2.423082   16.908631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.521565    4.890677    9.993037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960300    7.397110    9.974319    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367096    4.899677    9.886065    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785614    7.388173    9.972081    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.218376    8.167998   12.296591    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801100    5.697342   12.343957    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362667    8.183954   12.287486    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.956848    5.730222   12.331736    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391504    6.484070   14.701279    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.808768    9.008056   14.664247    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226287    6.518870   14.646065    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.650326    9.025356   14.655295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358300    0.013016   16.941261    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643694    7.388396   16.927907    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550997    0.017369   16.972620    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.825955    7.378075   16.957381    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373100    0.030150    9.998147    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796768    2.424187   10.021873    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872122    0.022158   10.012196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298956    2.446403   10.018676    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.690009    3.290334   12.318250    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.259884    0.845569   12.308770    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212469    3.278459   12.318855    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802224    0.842852   12.335433    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195505    1.665545   14.618567    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626596    4.088682   14.615254    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693828    1.681789   14.632565    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123303    4.087787   14.617795    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539468    4.884464   17.007443    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113850    2.445280   16.928285    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.698076    4.902357   16.926856    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.290252    2.473400   16.935087    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.237635    4.911966    9.912990    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639327    7.373098    9.964258    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716742    4.892719   10.007149    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132244    7.363021    9.873574    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529625    8.203830   12.300282    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.105998    5.710725   12.330681    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.066958    8.192126   12.313955    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640280    5.700433   12.330328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049415    6.539561   14.643902    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461782    9.029645   14.645397    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.521382    6.532047   14.648092    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.946683    9.018208   14.627189    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712129    0.029662   16.982906    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.986137    7.343318   17.030778    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.843651    0.031666   17.072803    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.084489    7.377254   16.934145    ( 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 15:41:34  -182.302841  -2.54
iter:   2 15:43:56  -184.499009  -2.60  -2.43
iter:   3 15:46:17  -182.009904  -2.92  -2.11
iter:   4 15:48:36  -181.716684  -3.84  -2.60
iter:   5 15:50:52  -181.708270c -4.37  -3.09
iter:   6 15:53:08  -181.703075c -4.68  -3.15
iter:   7 15:55:24  -181.698959c -4.93  -3.26
iter:   8 15:57:42  -181.697889c -4.94  -3.40
iter:   9 15:59:59  -181.698015c -5.40  -3.51
iter:  10 16:02:14  -181.698250c -5.69  -3.54
iter:  11 16:04:32  -181.696519c -5.65  -3.54
iter:  12 16:06:49  -181.696763c -5.84  -3.75
iter:  13 16:09:06  -181.696209c -5.98  -3.90
iter:  14 16:11:24  -181.696232c -6.52  -3.96
iter:  15 16:13:39  -181.696206c -6.67  -4.03c
iter:  16 16:15:56  -181.696341c -6.66  -4.00
iter:  17 16:18:13  -181.695901c -6.46  -3.98
iter:  18 16:20:30  -181.696001c -6.67  -4.26c
iter:  19 16:22:49  -181.695916c -7.24  -4.44c
iter:  20 16:25:04  -181.695959c -7.36  -4.49c
iter:  21 16:27:22  -181.695962c -7.57c -4.56c

Converged after 21 iterations.

Dipole moment: (-30.552524, -4.589389, 0.036261) |e|*Ang

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

Kinetic:       -329.983246
Potential:      +58.320847
External:        +0.000000
XC:             +96.215413
Entropy (-ST):   -3.518461
Local:           -4.489745
--------------------------
Free energy:   -183.455193
Extrapolated:  -181.695962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51582    1.40150
  0   470     -0.51133    1.38248
  0   471     -0.49799    1.32414
  0   472     -0.48082    1.24531

  1   469     -0.46507    1.16998
  1   470     -0.45859    1.13839
  1   471     -0.44396    1.06603
  1   472     -0.42894    0.99100


Fermi level: -0.43074

No gap

Forces in eV/Ang:
  0 Pd    0.01548   -0.00651    0.01257
  1 Pd    0.01303   -0.02537    0.00063
  2 Pd   -0.00866   -0.01670    0.02891
  3 Pd    0.00287    0.01361    0.02207
  4 Pd   -0.03955    0.02252   -0.00173
  5 Pd   -0.00845   -0.02775   -0.03239
  6 Pd   -0.00149    0.01848    0.00566
  7 Au    0.00745   -0.03477   -0.05369
  8 Pd   -0.03249   -0.04416   -0.00150
  9 Pd   -0.00198    0.03147   -0.00203
 10 Pd   -0.01933    0.00435   -0.03953
 11 Pd    0.01294    0.03242   -0.02486
 12 Au    0.00288    0.03056    0.05897
 13 Pd   -0.00250   -0.02617    0.04929
 14 Pd   -0.01580   -0.00304    0.03050
 15 Pd    0.02375    0.02380   -0.00476
 16 Pd    0.00657   -0.01798   -0.00569
 17 Au   -0.00132    0.00813   -0.03922
 18 Pd    0.01362   -0.00883    0.02016
 19 Au   -0.04974   -0.03169   -0.03185
 20 Pd   -0.01563    0.07909   -0.03618
 21 Pd   -0.01011   -0.01784    0.04036
 22 Au    0.01665    0.04098    0.03439
 23 Pd    0.00451    0.04283    0.01063
 24 Au   -0.01525   -0.02971    0.01765
 25 Pd   -0.05469    0.02340   -0.02350
 26 Pd   -0.00065   -0.02762   -0.01843
 27 Pd    0.02060   -0.01809    0.01695
 28 Pd    0.00365    0.00364   -0.00500
 29 Pd   -0.03329   -0.01061   -0.02259
 30 Pd    0.01646    0.05470    0.02134
 31 Pd    0.00140   -0.01795    0.01099
 32 Pd    0.00019    0.03472   -0.00619
 33 Pd   -0.00315   -0.01254    0.00374
 34 Pd   -0.00541    0.01663   -0.02303
 35 Pd    0.02563    0.03100    0.02358
 36 Pd   -0.00954   -0.06834    0.04056
 37 Pd    0.00916   -0.00317    0.00295
 38 Pd    0.00296   -0.02321    0.01011
 39 Pd    0.04338   -0.04549    0.01269
 40 Pd   -0.00247    0.00332   -0.02810
 41 Pd   -0.00335   -0.03575   -0.00481
 42 Pd   -0.00834    0.03447   -0.00985
 43 Au   -0.01447    0.01931    0.05510
 44 Pd   -0.00126   -0.01795   -0.01236
 45 Pd    0.00348    0.01214   -0.01813
 46 Pd   -0.02681   -0.02652    0.00592
 47 Au   -0.00456    0.01600   -0.05028
 48 Pd   -0.01289   -0.00353   -0.02043
 49 Pd   -0.01071    0.02519   -0.02572
 50 Au    0.00213    0.00608   -0.06007
 51 Pd    0.03883   -0.02941    0.03204
 52 Pd    0.03814    0.03975   -0.02390
 53 Au    0.02908   -0.00354   -0.00331
 54 Pd   -0.01909    0.01608   -0.06043
 55 Pd    0.01882    0.02999   -0.07695
 56 Pd    0.00635   -0.03881   -0.01680
 57 Pd    0.04354    0.00636   -0.00550
 58 Au   -0.00829   -0.04253    0.01028
 59 Pd   -0.00241   -0.01272   -0.00302
 60 Au   -0.02043    0.01934    0.05642
 61 Au    0.00747    0.00266    0.06074
 62 Pd    0.02635   -0.00384    0.01163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689659    0.002537    9.979423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120447    2.477268    9.983701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553819    0.015728    9.976007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949093    2.443203   10.026344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388407    3.272414   12.340672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975628    0.850788   12.337561    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544109    3.288870   12.328712    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108568    0.846094   12.292949    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556489    1.663460   14.629394    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990982    4.086114   14.690093    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377724    1.640863   14.616650    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774291    4.092780   14.665159    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197900    4.910666   17.016032    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774925    2.458858   16.892457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966499    2.419237   16.909501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.524100    4.892171    9.992745    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960280    7.395254    9.970591    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.366574    4.899304    9.872372    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786264    7.386788    9.971347    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.213175    8.164838   12.292787    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798615    5.700958   12.336751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362165    8.181279   12.292650    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.960871    5.733536   12.333435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391324    6.485540   14.712068    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.806491    9.005520   14.664207    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221822    6.518536   14.644883    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649412    9.023082   14.651419    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359743    0.012703   16.943849    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644086    7.389691   16.925311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547696    0.018244   16.973794    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.832007    7.385879   16.962188    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373497    0.028926   10.000541    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.797188    2.427322   10.024034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871069    0.022024   10.013232    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300116    2.448050   10.017419    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692114    3.293904   12.320221    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.258352    0.840071   12.314583    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212171    3.281714   12.316061    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802345    0.840449   12.338773    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199828    1.659938   14.621991    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622966    4.089314   14.613186    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.692683    1.678003   14.630391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124983    4.091694   14.617280    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.536759    4.883617   17.019667    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113635    2.442295   16.924424    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697644    4.901981   16.921288    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286367    2.472291   16.933514    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.237071    4.913522    9.899492    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640282    7.372715    9.959246    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716890    4.894726   10.004657    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132695    7.363432    9.854789    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530547    8.199114   12.299881    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109822    5.717132   12.325700    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.071685    8.190033   12.308400    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637070    5.701304   12.321028    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050685    6.542124   14.634479    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.465341    9.028077   14.647353    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526777    6.531742   14.653107    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.944915    9.012614   14.635532    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710148    0.029891   16.984754    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.984506    7.346374   17.043245    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.845207    0.031979   17.090650    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.086662    7.377954   16.933260    ( 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 16:30:47  -181.894790  -3.00
iter:   2 16:33:05  -182.074956  -3.20  -2.67
iter:   3 16:35:24  -181.985148c -3.48  -2.56
iter:   4 16:37:41  -181.714723c -4.16  -2.59
iter:   5 16:39:59  -181.712006c -5.02  -3.29
iter:   6 16:42:17  -181.709843c -5.17  -3.41
iter:   7 16:44:36  -181.709200c -5.23  -3.53
iter:   8 16:46:53  -181.708863c -5.66  -3.68
iter:   9 16:49:09  -181.708580c -5.99  -3.77
iter:  10 16:51:27  -181.709562c -5.88  -3.89
iter:  11 16:53:47  -181.708931c -6.09  -3.71
iter:  12 16:56:04  -181.708384c -6.63  -3.94
iter:  13 16:58:21  -181.708426c -6.91  -4.14c
iter:  14 17:00:40  -181.708315c -7.01  -4.21c
iter:  15 17:02:58  -181.708241c -7.01  -4.29c
iter:  16 17:05:14  -181.708216c -7.23  -4.39c
iter:  17 17:07:33  -181.708266c -7.46c -4.41c

Converged after 17 iterations.

Dipole moment: (-31.263304, -5.155125, 0.033531) |e|*Ang

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

Kinetic:       -333.213104
Potential:      +61.042955
External:        +0.000000
XC:             +96.703229
Entropy (-ST):   -3.513340
Local:           -4.484676
--------------------------
Free energy:   -183.464936
Extrapolated:  -181.708266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51776    1.39966
  0   470     -0.51347    1.38149
  0   471     -0.49922    1.31900
  0   472     -0.48295    1.24416

  1   469     -0.46846    1.17493
  1   470     -0.45983    1.13280
  1   471     -0.44630    1.06584
  1   472     -0.43089    0.98891


Fermi level: -0.43311

No gap

Forces in eV/Ang:
  0 Pd   -0.01295   -0.01562    0.02108
  1 Pd    0.00467   -0.00806    0.01715
  2 Pd    0.00360   -0.01843   -0.00356
  3 Pd    0.01104    0.00754    0.00346
  4 Pd   -0.01218   -0.00971    0.01335
  5 Pd    0.00376   -0.01662   -0.01849
  6 Pd   -0.02211   -0.00571    0.01217
  7 Au   -0.01569    0.02589   -0.01082
  8 Pd   -0.01016   -0.01763    0.00055
  9 Pd   -0.01144   -0.00033    0.00077
 10 Pd   -0.01463    0.01780    0.00523
 11 Pd    0.01389    0.00511   -0.03212
 12 Au    0.01245    0.02026    0.00204
 13 Pd    0.00300   -0.02407    0.03209
 14 Pd   -0.01802    0.00488    0.01108
 15 Pd    0.01310    0.02098    0.00434
 16 Pd    0.01258    0.00155    0.01698
 17 Au    0.00029    0.00944    0.00018
 18 Pd   -0.00643   -0.00318    0.00688
 19 Au    0.01818   -0.02471   -0.00213
 20 Pd   -0.00818    0.04162   -0.01659
 21 Pd   -0.03248    0.00428    0.01067
 22 Au    0.00429    0.01657    0.02387
 23 Pd    0.00941    0.02703    0.00492
 24 Au   -0.00129   -0.01191    0.01561
 25 Pd   -0.02197    0.00803   -0.00903
 26 Pd    0.01193   -0.02286   -0.00576
 27 Pd    0.01308   -0.02225   -0.01133
 28 Pd    0.02343   -0.00258   -0.01222
 29 Pd   -0.00368   -0.01103   -0.03006
 30 Pd   -0.00740    0.03114    0.02444
 31 Pd    0.00740   -0.00234   -0.00169
 32 Pd   -0.00052    0.01941    0.00195
 33 Pd    0.00903   -0.00774    0.01719
 34 Pd   -0.00754    0.00286    0.00787
 35 Pd    0.02653    0.00487    0.00922
 36 Pd    0.00071   -0.03996    0.00412
 37 Pd    0.00483   -0.02942    0.01545
 38 Pd    0.00775    0.01077   -0.00279
 39 Pd    0.00208   -0.02058    0.00800
 40 Pd    0.00812    0.01540   -0.01483
 41 Pd    0.00931   -0.01096   -0.00950
 42 Pd   -0.01374    0.02266    0.00110
 43 Au   -0.00884    0.01463    0.01373
 44 Pd   -0.01008    0.00522   -0.00410
 45 Pd   -0.00558    0.01798   -0.02223
 46 Pd   -0.01258   -0.00700    0.00902
 47 Au   -0.00521   -0.00117   -0.01447
 48 Pd   -0.01481    0.00671   -0.01331
 49 Pd   -0.00236    0.00841   -0.01512
 50 Au    0.01001    0.01283   -0.01279
 51 Pd    0.04444   -0.00678    0.01782
 52 Pd    0.03238    0.00806   -0.02283
 53 Au   -0.01543    0.00785    0.00423
 54 Pd   -0.00793    0.00882   -0.03035
 55 Pd    0.00331    0.01382   -0.03861
 56 Pd   -0.02029   -0.02501   -0.00478
 57 Pd    0.01962   -0.01418    0.00667
 58 Au   -0.00859   -0.02107    0.00128
 59 Pd    0.00589   -0.00528    0.00698
 60 Au   -0.01099   -0.00111    0.03931
 61 Au   -0.01779    0.00603    0.01620
 62 Pd    0.00409   -0.01059    0.00965

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.634    38.633   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    201.304   201.304   1.1% |
Hamiltonian:                                27.302     0.106   0.0% |
 Atomic:                                     4.501     3.571   0.0% |
  XC Correction:                             0.930     0.930   0.0% |
 Calculate atomic Hamiltonians:             17.173    17.173   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.445     5.445   0.0% |
LCAO initialization:                       291.471     0.354   0.0% |
 LCAO eigensolver:                          11.224     0.005   0.0% |
  Calculate projections:                     0.163     0.163   0.0% |
  DenseAtomicCorrection:                     0.086     0.086   0.0% |
  Distribute overlap matrix:                 1.099     1.099   0.0% |
  Orbital Layouts:                           1.861     1.861   0.0% |
  Potential matrix:                          7.935     7.935   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             277.885   277.885   1.5% ||
 Set positions (LCAO WFS):                   2.009     0.479   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.124     1.124   0.0% |
  ST tci:                                    0.327     0.327   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.771     0.771   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               18378.562    28.184   0.1% |
 Davidson:                               16385.638  2946.241  15.5% |-----|
  Apply H:                                1467.942  1444.638   7.6% |--|
   HMM T:                                   23.304    23.304   0.1% |
  Subspace diag:                          2649.770     0.034   0.0% |
   calc_h_matrix:                         1916.173   459.330   2.4% ||
    Apply H:                              1456.843  1433.165   7.5% |--|
     HMM T:                                 23.678    23.678   0.1% |
   diagonalize:                             58.148    58.148   0.3% |
   rotate_psi:                             675.415   675.415   3.6% ||
  calc. matrices:                         5839.518  2919.150  15.4% |-----|
   Apply H:                               2920.368  2874.158  15.1% |-----|
    HMM T:                                  46.210    46.210   0.2% |
  diagonalize:                            2296.384  2296.384  12.1% |----|
  rotate_psi:                             1185.783  1185.783   6.2% |-|
 Density:                                 1262.998     0.007   0.0% |
  Atomic density matrices:                   2.440     2.440   0.0% |
  Mix:                                     512.695   512.695   2.7% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          747.698   747.691   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              650.698     3.032   0.0% |
  Atomic:                                   96.863    72.594   0.4% |
   XC Correction:                           24.269    24.269   0.1% |
  Calculate atomic Hamiltonians:           413.433   413.433   2.2% ||
  Communicate:                               0.229     0.229   0.0% |
  Poisson:                                   1.630     1.630   0.0% |
  XC 3D grid:                              135.511   135.511   0.7% |
 Orthonormalize:                            51.043     0.002   0.0% |
  calc_s_matrix:                             9.396     9.396   0.0% |
  inverse-cholesky:                          0.646     0.646   0.0% |
  projections:                              27.513    27.513   0.1% |
  rotate_psi_s:                             13.486    13.486   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      71.634    71.634   0.4% |
-------------------------------------------------------------------
Total:                                             19009.735 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 17:08:13 2023
