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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 12:31:29 2023
Arch:   x86_64
Pid:    84904
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: -13198383.377742

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: 254.23 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     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 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 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 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 Au    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 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 Au     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 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 12:36:58  -235.338256
iter:   2 12:38:56  -218.962669  -1.33  -1.20
iter:   3 12:40:55  -216.859685  -1.28  -1.27
iter:   4 12:42:53  -226.360179  -0.85  -1.31
iter:   5 12:44:52  -200.295189  -0.91  -1.39
iter:   6 12:46:51  -188.836832  -1.92  -1.75
iter:   7 12:48:49  -184.286067  -1.91  -1.81
iter:   8 12:50:47  -183.901014  -2.56  -1.84
iter:   9 12:52:45  -183.820925c -2.09  -1.91
iter:  10 12:54:43  -182.073654  -2.51  -2.00
iter:  11 12:56:40  -181.812009  -3.01  -2.12
iter:  12 12:58:38  -181.678500c -3.11  -2.20
iter:  13 13:00:36  -181.474323c -2.88  -2.26
iter:  14 13:02:35  -181.468087c -3.33  -2.42
iter:  15 13:04:29  -181.446142c -3.79  -2.47
iter:  16 13:06:28  -181.434607c -3.58  -2.55
iter:  17 13:08:26  -181.430199c -3.92  -2.60
iter:  18 13:10:25  -181.385747c -4.01  -2.63
iter:  19 13:12:24  -181.376288c -4.32  -2.78
iter:  20 13:14:23  -181.371453c -4.24  -2.85
iter:  21 13:16:23  -181.371292c -4.48  -2.97
iter:  22 13:18:23  -181.369319c -4.78  -3.08
iter:  23 13:20:22  -181.374748c -4.91  -3.21
iter:  24 13:22:20  -181.366861c -5.22  -3.20
iter:  25 13:24:18  -181.365089c -5.26  -3.35
iter:  26 13:31:33  -181.363402c -5.13  -3.50
iter:  27 13:33:41  -181.363551c -5.75  -3.64
iter:  28 13:36:28  -181.362973c -5.87  -3.71
iter:  29 13:39:15  -181.362695c -5.84  -3.76
iter:  30 13:41:57  -181.362746c -6.10  -3.79
iter:  31 13:44:43  -181.362220c -6.37  -3.86
iter:  32 13:47:26  -181.361998c -6.52  -4.12c
iter:  33 13:50:10  -181.362075c -6.52  -4.29c
iter:  34 13:52:52  -181.361997c -7.28  -4.41c
iter:  35 13:55:38  -181.361979c -7.32  -4.49c
iter:  36 13:58:26  -181.362024c -7.53c -4.55c

Converged after 36 iterations.

Dipole moment: (-31.061678, -2.770202, 0.060625) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -302.032916
Potential:      +31.955095
External:        +0.000000
XC:             +95.186122
Entropy (-ST):   -3.570135
Local:           -4.685257
--------------------------
Free energy:   -183.147091
Extrapolated:  -181.362024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49009    1.37296
  0   473     -0.47226    1.29378
  0   474     -0.46489    1.25973
  0   475     -0.45126    1.19517

  1   472     -0.45673    1.22132
  1   473     -0.43692    1.12531
  1   474     -0.40744    0.97860
  1   475     -0.40116    0.94724


Fermi level: -0.41172

No gap

Forces in eV/Ang:
  0 Pd   -0.00714   -0.08980   -0.17077
  1 Pd   -0.10838    0.06467   -0.08152
  2 Pd   -0.14024   -0.07775   -0.21941
  3 Au   -0.08735    0.17655   -0.46620
  4 Pd    0.09187    0.21103    0.10955
  5 Pd    0.03681    0.02334    0.18460
  6 Pd    0.02985    0.07235    0.13032
  7 Au    0.10558    0.18861    0.03025
  8 Pd    0.07397    0.06006   -0.04816
  9 Pd    0.08224    0.24210    0.12297
 10 Au   -0.23017    0.09286    0.03931
 11 Pd   -0.30223    0.38766    0.15112
 12 Pd   -0.08652   -0.07167   -0.07446
 13 Pd    0.03123    0.02926    0.02058
 14 Pd    0.03231    0.00540   -0.10572
 15 Pd    0.02171    0.06904   -0.02731
 16 Pd    0.03809   -0.00346    0.08753
 17 Pd    0.06834    0.15374    0.08961
 18 Pd   -0.08225   -0.06410   -0.04407
 19 Au    0.09561   -0.20791    0.02001
 20 Pd   -0.11371   -0.13928    0.08403
 21 Pd   -0.17854   -0.30076    0.01142
 22 Pd    0.18099    0.02050    0.13911
 23 Pd   -0.02799   -0.18570    0.12013
 24 Pd    0.01012   -0.17037    0.05892
 25 Pd   -0.26164   -0.05211   -0.03759
 26 Pd    0.01752   -0.00595   -0.04057
 27 Pd    0.05108    0.05334    0.03999
 28 Au   -0.03724    0.02363    0.42098
 29 Pd    0.09371   -0.01855   -0.01277
 30 Pd   -0.04151   -0.08105   -0.21761
 31 Au    0.11399   -0.16850   -0.46712
 32 Pd    0.19357    0.13384    0.05915
 33 Pd    0.07351   -0.05907   -0.04835
 34 Pd   -0.02456    0.10570   -0.03454
 35 Pd    0.00196    0.14732   -0.11136
 36 Au   -0.12836   -0.08903   -0.22163
 37 Pd   -0.12217    0.21683   -0.31297
 38 Pd   -0.02555   -0.06091   -0.07868
 39 Au   -0.03853   -0.09767    0.19406
 40 Au    0.04370    0.19651    0.00405
 41 Pd    0.12842    0.02507   -0.04999
 42 Pd    0.20504    0.06797   -0.03872
 43 Pd   -0.00459    0.10989   -0.24932
 44 Au    0.14357    0.16071    0.45681
 45 Pd    0.08336    0.03118    0.06232
 46 Pd   -0.17329    0.09517    0.20070
 47 Pd   -0.00456   -0.01683    0.09965
 48 Pd   -0.01690   -0.13339   -0.06008
 49 Pd   -0.08188   -0.05293   -0.02294
 50 Pd    0.06381   -0.01991   -0.03248
 51 Pd    0.00670   -0.02909    0.06245
 52 Au    0.00894    0.00933   -0.03012
 53 Pd    0.09974    0.00135    0.19571
 54 Pd   -0.07641   -0.07283   -0.09045
 55 Pd    0.14058    0.11174   -0.04364
 56 Pd    0.01336   -0.28937   -0.06627
 57 Pd    0.13156    0.00974    0.10432
 58 Pd   -0.03635   -0.36820   -0.03519
 59 Au   -0.08766   -0.20137    0.45814
 60 Pd   -0.08752   -0.05091   -0.24319
 61 Pd   -0.09762   -0.09933    0.06256
 62 Pd    0.18685   -0.01775   -0.11467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701558   -0.008980    9.982923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110199    2.463840    9.991848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525776   -0.007775    9.978059    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949830    2.475027    9.953380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386517    3.297599   12.327788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962246    0.821458   12.335292    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542785    3.283731   12.329865    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131595    0.837985   12.319858    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547198    1.644254   14.628849    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966789    4.119831   14.645963    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.354313    1.647535   14.637596    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765871    4.134386   14.648778    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206206    4.907577   16.943052    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799216    2.460298   16.952556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961796    2.457912   16.939926    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541971    4.921648    9.997269    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962374    7.371770   10.008753    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384163    4.930118   10.008961    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787868    7.365707    9.995593    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.224419    8.170449   12.318833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.784723    5.719940   12.325236    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359476    8.161164   12.317975    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976664    5.735918   12.330744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374531    6.534422   14.645678    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.797106    8.993327   14.639557    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188694    6.547781   14.629907    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635375    9.009769   14.629608    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382437    0.005334   16.954496    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.629899    7.374480   16.992596    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549171   -0.001855   16.949221    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791943    7.364011   16.928737    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.388728   -0.016850    9.953288    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.815450    2.470756   10.005915    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872094   -0.005907    9.995165    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281051    2.467942    9.996546    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702468    3.291228   12.305697    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.270671    0.810221   12.294669    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202642    3.298179   12.285536    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793538    0.813033   12.308964    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.211005    1.628481   14.653071    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.637993    4.115271   14.634070    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715114    1.640755   14.628666    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141540    4.102417   14.629793    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539341    4.925733   16.925566    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.135393    2.473443   16.996179    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710608    4.917862   16.956730    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266178    2.466889   16.970568    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214402    4.913061   10.009965    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631933    7.358777    9.993992    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.694084    4.909451    9.997706    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127417    7.370126    9.996752    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540470    8.188332   12.323078    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121930    5.734801   12.313821    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062361    8.191375   12.336404    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625982    5.726585   12.307788    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066445    6.564166   14.629302    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472487    8.981427   14.627039    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552956    6.553966   14.644097    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954930    8.973544   14.630146    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.693506   -0.020137   16.996312    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949813    7.367025   16.926178    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854981   -0.009933   16.956753    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139721    7.370341   16.939030    ( 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 14:05:29  -189.356156  -1.66
iter:   2 14:08:05  -194.382921  -1.55  -1.91
iter:   3 14:10:40  -190.258961  -1.91  -1.82
iter:   4 14:13:15  -182.808936  -2.47  -1.89
iter:   5 14:15:48  -181.864210  -3.11  -2.32
iter:   6 14:18:22  -181.703533  -3.49  -2.58
iter:   7 14:20:56  -181.640363c -3.69  -2.70
iter:   8 14:23:30  -181.614647c -4.16  -2.80
iter:   9 14:26:03  -181.622120c -4.07  -2.90
iter:  10 14:28:36  -181.589318c -4.16  -2.89
iter:  11 14:31:07  -181.588331c -4.73  -3.15
iter:  12 14:33:40  -181.585931c -5.16  -3.20
iter:  13 14:36:12  -181.583819c -5.15  -3.27
iter:  14 14:38:45  -181.584196c -5.05  -3.36
iter:  15 14:41:17  -181.584309c -5.25  -3.44
iter:  16 14:43:50  -181.582945c -5.59  -3.49
iter:  17 14:46:22  -181.582105c -5.82  -3.56
iter:  18 14:48:56  -181.582624c -5.86  -3.70
iter:  19 14:51:29  -181.581322c -5.86  -3.66
iter:  20 14:54:02  -181.581320c -6.10  -3.89
iter:  21 14:56:34  -181.581390c -6.24  -3.96
iter:  22 14:59:08  -181.581189c -6.58  -3.96
iter:  23 15:01:39  -181.581272c -6.53  -4.07c
iter:  24 15:04:13  -181.581391c -6.59  -4.14c
iter:  25 15:06:46  -181.581320c -7.10  -4.22c
iter:  26 15:09:18  -181.581403c -7.30  -4.29c
iter:  27 15:11:52  -181.581500c -7.31  -4.36c
iter:  28 15:14:25  -181.581497c -7.25  -4.36c
iter:  29 15:17:02  -181.581577c -7.39  -4.31c
iter:  30 15:19:40  -181.581634c -7.58c -4.56c

Converged after 30 iterations.

Dipole moment: (-31.025396, -0.455900, 0.058785) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -314.879575
Potential:      +43.085916
External:        +0.000000
XC:             +96.681215
Entropy (-ST):   -3.567344
Local:           -4.685519
--------------------------
Free energy:   -183.365306
Extrapolated:  -181.581634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49502    1.37411
  0   473     -0.47742    1.29606
  0   474     -0.46847    1.25470
  0   475     -0.45761    1.20327

  1   472     -0.45687    1.19972
  1   473     -0.44166    1.12572
  1   474     -0.41246    0.98038
  1   475     -0.40859    0.96103


Fermi level: -0.41638

No gap

Forces in eV/Ang:
  0 Pd    0.02543   -0.04203   -0.05714
  1 Pd   -0.04970    0.02790   -0.04576
  2 Pd   -0.02399   -0.02951   -0.05385
  3 Au    0.01802    0.00261   -0.15831
  4 Pd   -0.03895    0.00227   -0.01178
  5 Pd    0.06586    0.02613   -0.18994
  6 Pd    0.12959    0.07254   -0.03430
  7 Au   -0.01233   -0.08014   -0.05722
  8 Pd   -0.06058    0.05769    0.09341
  9 Pd    0.03187    0.10936    0.10180
 10 Au    0.07811    0.04348   -0.00222
 11 Pd   -0.08125    0.04282    0.14940
 12 Pd   -0.04601   -0.01447   -0.03463
 13 Pd   -0.01680    0.02241    0.00308
 14 Pd    0.01479    0.03534   -0.03236
 15 Pd    0.01790    0.05020    0.02458
 16 Pd   -0.00389   -0.01059    0.04347
 17 Pd    0.02314    0.06912    0.05719
 18 Pd   -0.02581   -0.02661    0.00514
 19 Au   -0.03772   -0.00759   -0.07636
 20 Pd   -0.02814    0.00690    0.02529
 21 Pd    0.03774   -0.05018    0.01235
 22 Pd   -0.01460   -0.02336    0.06844
 23 Pd   -0.03147   -0.06227    0.11069
 24 Pd   -0.06566   -0.01186    0.00518
 25 Pd   -0.00376    0.00768    0.03454
 26 Pd   -0.00986   -0.08646    0.08759
 27 Pd    0.04640    0.00152   -0.01641
 28 Au    0.01387   -0.02429    0.16594
 29 Pd    0.00821    0.01698   -0.04024
 30 Pd   -0.02729   -0.07461   -0.11067
 31 Au   -0.03283   -0.00839   -0.20056
 32 Pd    0.00213    0.01880    0.01502
 33 Pd    0.02593   -0.04645   -0.08176
 34 Pd    0.02078    0.02735   -0.06651
 35 Pd   -0.04499    0.02973   -0.01395
 36 Au    0.01715    0.02130    0.00972
 37 Pd   -0.03388    0.01271    0.06743
 38 Pd   -0.07294    0.00928   -0.02900
 39 Au   -0.01193    0.03161   -0.04216
 40 Au   -0.01692   -0.00447   -0.02607
 41 Pd    0.02081   -0.02454    0.12481
 42 Pd    0.06559    0.00074    0.02872
 43 Pd    0.02317    0.05064   -0.10936
 44 Au   -0.00477   -0.00637    0.21510
 45 Pd    0.03094    0.04278    0.00728
 46 Pd   -0.00288    0.01656    0.08537
 47 Pd   -0.01866    0.05762   -0.01701
 48 Pd    0.00942   -0.05029   -0.02088
 49 Pd   -0.02357   -0.00170   -0.04852
 50 Pd    0.03188   -0.02762    0.00326
 51 Pd   -0.02422   -0.06861   -0.00721
 52 Au    0.05637    0.03099   -0.03997
 53 Pd    0.02473    0.03151   -0.05032
 54 Pd   -0.00485   -0.00336   -0.01130
 55 Pd   -0.02998    0.01772    0.07027
 56 Pd    0.00477   -0.00963   -0.00755
 57 Pd    0.03685   -0.05018   -0.07715
 58 Pd    0.06486   -0.05572   -0.00534
 59 Au   -0.03412    0.01717    0.19382
 60 Pd   -0.01271   -0.04925   -0.08314
 61 Pd   -0.04197   -0.05907    0.03465
 62 Pd    0.03884   -0.00601   -0.03990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704584   -0.015902    9.972592    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101972    2.468530    9.984619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520144   -0.012913    9.967219    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950420    2.478687    9.924890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383411    3.301869   12.328394    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971128    0.825148   12.315169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559458    3.294116   12.328064    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132057    0.831587   12.313317    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541065    1.652560   14.639551    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972306    4.138001   14.660941    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.359673    1.654695   14.638063    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750059    4.147036   14.670205    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198852    4.904424   16.937340    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797718    2.463636   16.953328    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964246    2.462407   16.933905    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544607    4.929193    9.999808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962609    7.370388   10.015811    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388331    4.941616   10.017763    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.783105    7.361188    9.995399    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.221536    8.165576   12.309719    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779076    5.718166   12.329968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360794    8.149244   12.319726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978270    5.733401   12.341881    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370090    6.523173   14.661708    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789135    8.988634   14.641314    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.183282    6.547751   14.633491    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634481    8.998909   14.639729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389170    0.006530   16.953212    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.630919    7.371907   17.021179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.551962   -0.000095   16.943977    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787766    7.353204   16.910867    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.386800   -0.021077    9.919529    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819373    2.475623   10.008899    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.876706   -0.012797    9.984088    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283171    2.473340    9.987626    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696913    3.297708   12.301859    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.270377    0.811185   12.291689    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.196121    3.303857   12.288003    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783988    0.813035   12.303872    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.208793    1.630564   14.651498    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.636715    4.118428   14.630905    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720128    1.638178   14.643237    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.153569    4.103793   14.632631    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.542134    4.934106   16.907261    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.137513    2.475689   17.031550    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716030    4.923770   16.958813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262545    2.470746   16.984973    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211996    4.919905   10.009733    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632784    7.350005    9.990260    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689607    4.908239    9.991241    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132586    7.366316    9.996543    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537586    8.179253   12.323362    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129106    5.738831   12.308283    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.067319    8.195317   12.333846    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623934    5.724791   12.304673    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.065375    6.568480   14.637212    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473333    8.974761   14.624848    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.560024    6.547912   14.636479    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962305    8.959660   14.628817    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.687607   -0.021808   17.029063    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946579    7.359941   16.911248    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.847920   -0.019153   16.962243    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.148081    7.369258   16.931903    ( 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 15:23:30  -184.387577  -2.15
iter:   2 15:26:10  -189.431845  -1.97  -2.13
iter:   3 15:28:46  -183.988709  -2.34  -1.91
iter:   4 15:31:26  -181.948334  -3.06  -2.15
iter:   5 15:34:09  -181.684123  -3.78  -2.61
iter:   6 15:36:48  -181.658898c -4.14  -2.92
iter:   7 15:39:30  -181.649828c -4.63  -3.01
iter:   8 15:42:12  -181.644166c -4.38  -3.10
iter:   9 15:44:51  -181.650314c -4.78  -3.20
iter:  10 15:47:31  -181.637818c -4.88  -3.13
iter:  11 15:50:10  -181.637109c -5.38  -3.43
iter:  12 15:52:50  -181.636909c -5.78  -3.48
iter:  13 15:55:30  -181.636018c -5.56  -3.54
iter:  14 15:58:13  -181.636127c -5.63  -3.66
iter:  15 16:00:55  -181.637434c -5.89  -3.74
iter:  16 16:03:34  -181.635727c -5.97  -3.60
iter:  17 16:06:16  -181.635389c -6.26  -3.81
iter:  18 16:08:57  -181.635613c -6.22  -3.95
iter:  19 16:11:39  -181.635035c -6.30  -3.93
iter:  20 16:14:24  -181.635064c -6.64  -4.16c
iter:  21 16:17:03  -181.635373c -6.51  -4.25c
iter:  22 16:19:43  -181.635055c -6.99  -4.06c
iter:  23 16:22:21  -181.635105c -7.16  -4.36c
iter:  24 16:25:02  -181.635187c -7.22  -4.51c
iter:  25 16:27:44  -181.635156c -7.77c -4.56c

Converged after 25 iterations.

Dipole moment: (-30.093659, 0.648777, 0.056485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -319.716024
Potential:      +47.073876
External:        +0.000000
XC:             +97.512112
Entropy (-ST):   -3.561485
Local:           -4.724377
--------------------------
Free energy:   -183.415899
Extrapolated:  -181.635156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49987    1.37625
  0   473     -0.48265    1.30004
  0   474     -0.47257    1.25354
  0   475     -0.46222    1.20450

  1   472     -0.45859    1.18703
  1   473     -0.44422    1.11687
  1   474     -0.41914    0.99203
  1   475     -0.41378    0.96525


Fermi level: -0.42074

No gap

Forces in eV/Ang:
  0 Pd    0.00314   -0.01059   -0.01241
  1 Pd    0.00463    0.00759    0.00013
  2 Pd    0.01127   -0.00467   -0.04176
  3 Au    0.00843   -0.00333   -0.08195
  4 Pd   -0.03242   -0.03200   -0.01681
  5 Pd   -0.01157    0.00236   -0.10989
  6 Pd    0.04365   -0.03982   -0.04869
  7 Au    0.00701    0.01087   -0.00507
  8 Pd   -0.00667    0.01061   -0.00450
  9 Pd    0.02961   -0.04757    0.05647
 10 Au   -0.01582   -0.02747   -0.05569
 11 Pd    0.00919   -0.04356    0.08355
 12 Pd   -0.00547   -0.00043    0.01329
 13 Pd   -0.00529    0.00418    0.02526
 14 Pd    0.01211    0.03402    0.00813
 15 Pd    0.02427   -0.00130   -0.00766
 16 Pd   -0.00575   -0.00219    0.01572
 17 Pd   -0.01331    0.00305    0.02455
 18 Pd    0.00060    0.00675   -0.02108
 19 Au    0.01813    0.04626   -0.00486
 20 Pd    0.01731    0.01173    0.05820
 21 Pd    0.02447    0.02157    0.01698
 22 Pd   -0.00434   -0.00930    0.01969
 23 Pd    0.00965    0.00649    0.03965
 24 Pd   -0.03822    0.03982   -0.00500
 25 Pd    0.07047    0.02638   -0.00206
 26 Pd   -0.02575   -0.00636    0.00410
 27 Pd    0.01274   -0.00606   -0.01926
 28 Au    0.00389   -0.01695    0.09118
 29 Pd   -0.02279   -0.00333   -0.01704
 30 Pd   -0.01476   -0.02577   -0.00734
 31 Au   -0.01477    0.00457   -0.11171
 32 Pd   -0.02134   -0.01396    0.00228
 33 Pd    0.00107   -0.00745   -0.02851
 34 Pd   -0.00552   -0.01249   -0.03127
 35 Pd    0.03154   -0.03378    0.03129
 36 Au    0.01242    0.00254    0.01840
 37 Pd   -0.02566   -0.02811    0.08716
 38 Pd   -0.00110   -0.00399   -0.06187
 39 Au    0.04449    0.00263   -0.01705
 40 Au    0.00878   -0.04664    0.01988
 41 Pd   -0.01289   -0.01214    0.11218
 42 Pd   -0.04363   -0.03642    0.00491
 43 Pd    0.01513   -0.00286    0.01947
 44 Au   -0.02830   -0.00161    0.11934
 45 Pd   -0.00301    0.00431   -0.00960
 46 Pd    0.01287   -0.00092    0.01501
 47 Pd   -0.01542    0.02407   -0.02823
 48 Pd    0.02090   -0.00073   -0.02243
 49 Pd    0.00847    0.01961   -0.04153
 50 Pd   -0.00870    0.00226   -0.03108
 51 Pd    0.02120    0.04252   -0.01622
 52 Au   -0.05750   -0.03033    0.01596
 53 Pd   -0.04517    0.02352   -0.07747
 54 Pd    0.02808    0.03625    0.02523
 55 Pd   -0.04083   -0.02869    0.02540
 56 Pd    0.02566    0.05769   -0.01607
 57 Pd   -0.05780    0.01050   -0.09923
 58 Pd    0.03175    0.07937    0.00845
 59 Au   -0.01144    0.01640    0.08817
 60 Pd    0.01782   -0.01438    0.02268
 61 Pd    0.00753    0.00249   -0.01102
 62 Pd   -0.00917   -0.00585   -0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705803   -0.019962    9.966685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099364    2.471365    9.981925    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518892   -0.015600    9.956984    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950998    2.480686    9.902455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379037    3.300597   12.327245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972466    0.826695   12.296600    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570132    3.292505   12.322257    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133922    0.832631   12.311019    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539018    1.656787   14.641664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978367    4.138946   14.673517    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357365    1.653917   14.631290    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.744349    4.148052   14.688358    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195355    4.902903   16.936840    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796847    2.465365   16.956982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966770    2.468146   16.932404    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548677    4.931729    9.999331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962229    7.369680   10.020557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388337    4.946513   10.024170    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781172    7.360265    9.992269    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.223804    8.168546   12.306628    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778809    5.718088   12.339522    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362948    8.146267   12.322517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.979582    5.731635   12.348716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369847    6.519333   14.672385    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781975    8.991114   14.641631    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188812    6.550753   14.633959    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631026    8.994921   14.642849    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393152    0.006505   16.950660    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.631426    7.369158   17.044484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550543   -0.000166   16.940166    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784331    7.346131   16.903087    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.385224   -0.023014    9.891719    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819246    2.476257   10.010513    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.878742   -0.016202    9.976836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282873    2.474097    9.980745    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699418    3.296342   12.303940    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.270898    0.811097   12.291486    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189971    3.303540   12.297557    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780904    0.812043   12.293782    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.213621    1.630741   14.650354    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.637826    4.114827   14.632603    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720901    1.636061   14.661560    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.152971    4.100002   14.633779    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.544860    4.936997   16.902580    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.135577    2.477380   17.060731    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717848    4.926268   16.958654    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261816    2.472478   16.992621    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.209272    4.924857   10.006788    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635604    7.346351    9.985814    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688779    4.910018    9.983826    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133440    7.365360    9.992204    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539557    8.181927   12.321829    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.123788    5.736132   12.308525    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063670    8.199506   12.324606    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626387    5.728402   12.306341    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060877    6.566874   14.642432    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477003    8.978060   14.621620    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555593    6.547610   14.622252    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968251    8.963079   14.629255    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.683748   -0.021737   17.053464    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947276    7.355647   16.908000    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.846105   -0.022254   16.962880    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.150753    7.368051   16.928349    ( 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 16:31:42  -182.058342  -2.67
iter:   2 16:34:21  -182.182635  -2.93  -2.50
iter:   3 16:37:02  -182.317184c -3.21  -2.48
iter:   4 16:39:38  -181.672961  -3.83  -2.38
iter:   5 16:42:17  -181.666570  -4.67  -3.16
iter:   6 16:44:55  -181.662873c -4.79  -3.24
iter:   7 16:47:30  -181.660485c -5.05  -3.36
iter:   8 16:50:04  -181.659657c -5.14  -3.50
iter:   9 16:52:34  -181.659593c -5.68  -3.62
iter:  10 16:55:10  -181.661243c -5.57  -3.70
iter:  11 16:57:43  -181.659300c -5.80  -3.56
iter:  12 17:00:20  -181.659266c -6.19  -3.86
iter:  13 17:02:56  -181.658948c -6.46  -4.02c
iter:  14 17:05:29  -181.658912c -6.64  -4.08c
iter:  15 17:08:07  -181.658757c -6.65  -4.19c
iter:  16 17:10:44  -181.658697c -6.88  -4.30c
iter:  17 17:13:21  -181.658632c -7.07  -4.24c
iter:  18 17:15:59  -181.658631c -7.28  -4.41c
iter:  19 17:18:39  -181.658592c -7.43c -4.53c

Converged after 19 iterations.

Dipole moment: (-29.974653, 1.623734, 0.056478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -324.190993
Potential:      +50.783126
External:        +0.000000
XC:             +98.263433
Entropy (-ST):   -3.553773
Local:           -4.737273
--------------------------
Free energy:   -183.435479
Extrapolated:  -181.658592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50492    1.38300
  0   473     -0.48715    1.30475
  0   474     -0.47514    1.24932
  0   475     -0.46485    1.20045

  1   472     -0.46077    1.18082
  1   473     -0.44655    1.11126
  1   474     -0.42451    1.00154
  1   475     -0.41626    0.96028


Fermi level: -0.42420

No gap

Forces in eV/Ang:
  0 Pd   -0.00483    0.01447    0.01306
  1 Pd    0.01758   -0.00280    0.00811
  2 Pd    0.01314    0.00936   -0.02993
  3 Au    0.00518   -0.00969   -0.03907
  4 Pd   -0.00497   -0.02631   -0.01610
  5 Pd   -0.01847   -0.01164   -0.06607
  6 Pd   -0.00890   -0.03477   -0.02948
  7 Au   -0.01114    0.02026    0.01336
  8 Pd   -0.00728   -0.00799   -0.01029
  9 Pd   -0.01605   -0.05890   -0.00678
 10 Au    0.00012   -0.06163   -0.04443
 11 Pd    0.04687   -0.06253    0.01555
 12 Pd    0.02641    0.01365    0.03927
 13 Pd   -0.00023   -0.02946    0.01078
 14 Pd   -0.00239   -0.00515    0.01982
 15 Pd    0.00193   -0.01192   -0.00173
 16 Pd   -0.00519    0.00403   -0.00347
 17 Pd   -0.00956   -0.02333    0.01317
 18 Pd    0.01805    0.01479   -0.00568
 19 Au   -0.00601    0.04101   -0.00183
 20 Pd    0.04042    0.00985    0.04134
 21 Pd    0.02864    0.04098    0.00782
 22 Pd   -0.01982   -0.00353    0.00597
 23 Pd    0.00463    0.03285   -0.01836
 24 Pd   -0.00047    0.04319    0.00691
 25 Pd    0.06563    0.01966    0.00838
 26 Pd   -0.00497    0.02011   -0.01643
 27 Pd   -0.01755   -0.00657   -0.02633
 28 Au   -0.00595    0.00816    0.02457
 29 Pd   -0.02400   -0.00452   -0.00823
 30 Pd    0.00979    0.01544    0.04003
 31 Au    0.00098    0.01370   -0.05197
 32 Pd   -0.01340   -0.00995   -0.00493
 33 Pd   -0.00720    0.01330   -0.01100
 34 Pd   -0.01540   -0.01070    0.01953
 35 Pd    0.00955   -0.04882    0.01789
 36 Au    0.03185    0.02334   -0.00651
 37 Pd    0.01153   -0.01160    0.02829
 38 Pd    0.01146   -0.01414   -0.05324
 39 Au   -0.01043   -0.00388    0.00805
 40 Au   -0.00171   -0.02763    0.01621
 41 Pd    0.01555   -0.00780    0.06878
 42 Pd   -0.02989   -0.05283    0.01499
 43 Pd   -0.01185   -0.01136    0.04074
 44 Au   -0.00173   -0.00128    0.03657
 45 Pd   -0.01137   -0.01575    0.00193
 46 Pd    0.00716   -0.00817    0.01192
 47 Pd   -0.00611   -0.01371    0.01416
 48 Pd    0.00557    0.01811   -0.02090
 49 Pd    0.01371    0.00470   -0.01086
 50 Pd   -0.01026    0.00395   -0.01729
 51 Pd   -0.00719    0.03229   -0.02565
 52 Au   -0.03312   -0.01504   -0.01442
 53 Pd   -0.01102    0.02133   -0.04647
 54 Pd    0.00414   -0.00470    0.00940
 55 Pd   -0.02600    0.01074    0.00252
 56 Pd   -0.00764    0.04391   -0.03657
 57 Pd   -0.04552    0.02751   -0.02890
 58 Pd    0.00478    0.06547    0.03547
 59 Au    0.00709   -0.00244    0.03140
 60 Pd   -0.00039    0.00937    0.03063
 61 Pd    0.02565    0.02309   -0.01643
 62 Pd   -0.01622   -0.00082   -0.00512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705841   -0.020122    9.965211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099885    2.472504    9.981241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519452   -0.015838    9.947944    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951833    2.480659    9.885859    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376798    3.297360   12.324871    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971399    0.825994   12.279464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574165    3.288482   12.316323    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133127    0.835360   12.311479    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536735    1.658042   14.642073    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978711    4.133504   14.678369    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.356966    1.645946   14.623062    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746847    4.141675   14.698906    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197018    4.903881   16.941453    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796422    2.462145   16.959739    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.967540    2.469688   16.933854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550529    4.931841    9.999212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961470    7.369866   10.022504    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387611    4.946338   10.029205    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.782438    7.361428    9.990426    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.223428    8.174315   12.304348    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783597    5.719011   12.348996    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367530    8.149225   12.324702    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977657    5.730327   12.353226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369835    6.521157   14.675145    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778801    8.997136   14.643030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198696    6.554357   14.635675    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629206    8.995241   14.642624    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392760    0.005801   16.946054    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.630791    7.369224   17.059206    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547206   -0.000645   16.937183    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784114    7.344744   16.903883    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.384851   -0.022451    9.871025    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.818119    2.475861   10.010763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879021   -0.016276    9.971649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.280809    2.473649    9.980312    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700838    3.290033   12.306443    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.275339    0.814365   12.289746    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.188764    3.302869   12.304206    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780389    0.809627   12.282416    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.213229    1.630332   14.651299    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.637830    4.110545   14.635033    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.724192    1.634041   14.678551    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150379    4.091626   14.636546    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.544321    4.937469   16.904292    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.135265    2.478257   17.079819    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717586    4.925553   16.959248    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261871    2.472471   16.998734    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207281    4.925198   10.008073    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637314    7.346525    9.980942    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689790    4.910976    9.979226    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132985    7.365131    9.988364    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538772    8.186149   12.317857    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.118388    5.733700   12.305800    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061800    8.204288   12.315246    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627322    5.728460   12.307637    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055939    6.568656   14.645254    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477134    8.983979   14.615057    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548887    6.550708   14.613127    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971558    8.971075   14.634218    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.682726   -0.022618   17.070068    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946876    7.354737   16.909127    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848176   -0.021201   16.961517    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.150596    7.367409   16.925477    ( 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 17:22:27  -181.909051  -2.85
iter:   2 17:25:05  -181.800109  -3.16  -2.62
iter:   3 17:27:44  -181.770275c -3.88  -2.86
iter:   4 17:30:22  -181.685129c -4.35  -2.77
iter:   5 17:33:01  -181.675616c -4.96  -3.14
iter:   6 17:35:41  -181.672448c -4.95  -3.36
iter:   7 17:38:19  -181.671665c -5.10  -3.49
iter:   8 17:40:56  -181.671251c -5.58  -3.63
iter:   9 17:43:31  -181.671494c -5.95  -3.70
iter:  10 17:46:04  -181.673923c -5.70  -3.71
iter:  11 17:48:37  -181.671185c -5.76  -3.50
iter:  12 17:51:12  -181.670789c -6.23  -3.90
iter:  13 17:53:48  -181.670895c -6.61  -4.03c
iter:  14 17:56:26  -181.670822c -6.88  -4.09c
iter:  15 17:59:04  -181.670852c -6.62  -4.17c
iter:  16 18:01:40  -181.670888c -6.63  -4.18c
iter:  17 18:04:15  -181.670755c -7.01  -4.09c
iter:  18 18:06:50  -181.670660c -7.29  -4.46c
iter:  19 18:09:38  -181.670686c -7.64c -4.58c

Converged after 19 iterations.

Dipole moment: (-29.372986, 2.083059, 0.055834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -327.185584
Potential:      +53.266139
External:        +0.000000
XC:             +98.761628
Entropy (-ST):   -3.548827
Local:           -4.738455
--------------------------
Free energy:   -183.445099
Extrapolated:  -181.670686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50766    1.38828
  0   473     -0.48926    1.30749
  0   474     -0.47623    1.24736
  0   475     -0.46582    1.19790

  1   472     -0.46193    1.17916
  1   473     -0.44774    1.10972
  1   474     -0.42675    1.00520
  1   475     -0.41688    0.95587


Fermi level: -0.42571

No gap

Forces in eV/Ang:
  0 Pd   -0.00086    0.01348    0.01301
  1 Pd    0.01389   -0.00627    0.00099
  2 Pd    0.00279    0.01497   -0.02310
  3 Au    0.00335   -0.00239   -0.01465
  4 Pd    0.01106   -0.00311   -0.00240
  5 Pd   -0.01106   -0.00377   -0.03840
  6 Pd   -0.01973   -0.00954   -0.00959
  7 Au    0.00452    0.00892    0.00870
  8 Pd    0.01840   -0.01276   -0.00325
  9 Pd   -0.01048   -0.02236   -0.03393
 10 Au   -0.02006   -0.01521   -0.02382
 11 Pd    0.01316   -0.01740   -0.01562
 12 Pd    0.02953    0.01500    0.03197
 13 Pd   -0.00713   -0.03228    0.00071
 14 Pd    0.00033   -0.02573   -0.00042
 15 Pd    0.00224   -0.01139   -0.00067
 16 Pd    0.00947    0.00032    0.00369
 17 Pd   -0.00113   -0.01213    0.02291
 18 Pd    0.00949   -0.00007    0.01172
 19 Au    0.00055    0.00582   -0.00107
 20 Pd    0.00856    0.00414    0.02423
 21 Pd   -0.00684    0.01365    0.00515
 22 Pd   -0.00107    0.00982    0.00463
 23 Pd    0.00624    0.00894   -0.03052
 24 Pd    0.01700    0.00191    0.02218
 25 Pd    0.00942    0.00825    0.02707
 26 Pd   -0.00545    0.01673   -0.02736
 27 Pd   -0.02014   -0.01160   -0.01785
 28 Au    0.00070    0.01748   -0.01357
 29 Pd   -0.01477    0.00095    0.00557
 30 Pd    0.01318    0.02282    0.03013
 31 Au    0.00824    0.00909   -0.02512
 32 Pd   -0.00846    0.00200   -0.01315
 33 Pd   -0.00438    0.01407   -0.00909
 34 Pd   -0.00917    0.00523    0.02134
 35 Pd   -0.00100   -0.00560    0.01409
 36 Au   -0.00526   -0.00002    0.02269
 37 Pd    0.00861   -0.00823   -0.00310
 38 Pd    0.02161   -0.00046   -0.04105
 39 Au   -0.00269   -0.00554   -0.00791
 40 Au    0.00294   -0.00625    0.01575
 41 Pd   -0.00247   -0.00323    0.03689
 42 Pd   -0.00726   -0.00618    0.00912
 43 Pd   -0.01808   -0.00352    0.01290
 44 Au    0.01244   -0.00534    0.00143
 45 Pd   -0.00949   -0.01149    0.00578
 46 Pd    0.00373   -0.00942    0.01745
 47 Pd   -0.00206   -0.01625    0.03407
 48 Pd   -0.00594    0.01334   -0.00829
 49 Pd   -0.00049   -0.00947    0.00604
 50 Pd   -0.00710    0.00732   -0.01592
 51 Pd    0.01199    0.01392   -0.01390
 52 Au   -0.01110   -0.00960    0.00475
 53 Pd   -0.00671    0.00074   -0.02820
 54 Pd   -0.00179   -0.00477   -0.00430
 55 Pd    0.00292    0.01103   -0.01560
 56 Pd   -0.00766   -0.00284   -0.02892
 57 Pd   -0.01204    0.00913    0.02254
 58 Pd   -0.01230    0.02117    0.01548
 59 Au    0.01627   -0.00953    0.01088
 60 Pd   -0.01074    0.00898    0.00413
 61 Pd    0.01305    0.01062   -0.00623
 62 Pd   -0.01588    0.00987   -0.01679

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.307    56.307   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    224.983   224.983   1.1% |
Hamiltonian:                                34.346     0.112   0.0% |
 Atomic:                                    13.023    11.943   0.1% |
  XC Correction:                             1.080     1.080   0.0% |
 Calculate atomic Hamiltonians:             16.318    16.318   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 4.826     4.826   0.0% |
LCAO initialization:                       179.328     0.391   0.0% |
 LCAO eigensolver:                           8.262     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.838     0.838   0.0% |
  Potential matrix:                          7.166     7.166   0.0% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             168.668   168.668   0.8% |
 Set positions (LCAO WFS):                   2.008     0.452   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.134     1.134   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.848     0.848   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               19643.837  1571.121   7.7% |--|
 Davidson:                               16137.746  3183.144  15.7% |-----|
  Apply H:                                1285.754  1259.841   6.2% |-|
   HMM T:                                   25.913    25.913   0.1% |
  Subspace diag:                          2417.986     0.037   0.0% |
   calc_h_matrix:                         1574.460   404.649   2.0% ||
    Apply H:                              1169.810  1145.387   5.6% |-|
     HMM T:                                 24.424    24.424   0.1% |
   diagonalize:                            144.348   144.348   0.7% |
   rotate_psi:                             699.142   699.142   3.4% ||
  calc. matrices:                         5751.940  3019.407  14.8% |-----|
   Apply H:                               2732.533  2682.323  13.2% |----|
    HMM T:                                  50.209    50.209   0.2% |
  diagonalize:                            1952.996  1952.996   9.6% |---|
  rotate_psi:                             1545.927  1545.927   7.6% |--|
 Density:                                 1240.165     0.008   0.0% |
  Atomic density matrices:                   3.221     3.221   0.0% |
  Mix:                                     474.392   474.392   2.3% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          762.415   762.407   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              640.382     2.607   0.0% |
  Atomic:                                  139.174   113.283   0.6% |
   XC Correction:                           25.892    25.892   0.1% |
  Calculate atomic Hamiltonians:           377.012   377.012   1.9% ||
  Communicate:                               0.055     0.055   0.0% |
  Poisson:                                   1.367     1.367   0.0% |
  XC 3D grid:                              120.166   120.166   0.6% |
 Orthonormalize:                            54.422     0.003   0.0% |
  calc_s_matrix:                             8.747     8.747   0.0% |
  inverse-cholesky:                          1.460     1.460   0.0% |
  projections:                              29.809    29.809   0.1% |
  rotate_psi_s:                             14.403    14.403   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     195.162   195.162   1.0% |
-------------------------------------------------------------------
Total:                                             20334.876 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:10:24 2023
