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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 18:51:28 2023
Arch:   x86_64
Pid:    10192
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.39 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:59:04  -239.368599
iter:   2 19:01:51  -222.326535  -1.34  -1.20
iter:   3 19:04:38  -208.580926  -1.16  -1.27
iter:   4 19:07:21  -220.805009  -0.76  -1.37
iter:   5 19:10:07  -196.226829  -1.33  -1.51
iter:   6 19:12:51  -189.302680  -2.07  -1.77
iter:   7 19:15:35  -187.128095  -2.35  -1.83
iter:   8 19:18:17  -185.816085  -2.14  -1.89
iter:   9 19:21:02  -185.356751  -2.45  -2.01
iter:  10 19:23:44  -185.349867c -2.68  -2.10
iter:  11 19:26:28  -186.220628  -3.06  -2.20
iter:  12 19:29:11  -185.059009  -3.14  -2.14
iter:  13 19:31:53  -184.868538  -3.06  -2.36
iter:  14 19:34:36  -184.840771c -3.50  -2.57
iter:  15 19:37:22  -184.808538c -3.83  -2.73
iter:  16 19:40:08  -184.790131c -4.11  -2.84
iter:  17 19:42:53  -184.786229c -3.97  -2.92
iter:  18 19:45:32  -184.809785c -4.52  -2.99
iter:  19 19:48:14  -184.776696c -4.90  -2.87
iter:  20 19:50:58  -184.778301c -5.00  -3.13
iter:  21 19:53:41  -184.777423c -4.84  -3.18
iter:  22 19:56:24  -184.777214c -5.15  -3.33
iter:  23 19:59:08  -184.776626c -5.48  -3.47
iter:  24 20:01:50  -184.779075c -5.35  -3.59
iter:  25 20:04:31  -184.775711c -5.64  -3.46
iter:  26 20:07:14  -184.775730c -6.11  -3.71
iter:  27 20:09:59  -184.775488c -6.15  -3.84
iter:  28 20:12:42  -184.775438c -6.45  -3.93
iter:  29 20:15:23  -184.775484c -6.70  -4.00c
iter:  30 20:17:57  -184.775566c -6.62  -4.06c
iter:  31 20:20:39  -184.775340c -6.59  -4.02c
iter:  32 20:23:21  -184.775494c -6.93  -4.11c
iter:  33 20:26:05  -184.775343c -6.98  -4.30c
iter:  34 20:28:43  -184.775300c -7.26  -4.40c
iter:  35 20:31:26  -184.775302c -7.56c -4.53c

Converged after 35 iterations.

Dipole moment: (-29.083207, 0.931880, 0.001161) |e|*Ang

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

Kinetic:       -301.836889
Potential:      +31.029826
External:        +0.000000
XC:             +92.289272
Entropy (-ST):   -3.523416
Local:           -4.495803
--------------------------
Free energy:   -186.537010
Extrapolated:  -184.775302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45354    1.46081
  0   478     -0.44657    1.43295
  0   479     -0.43663    1.39169
  0   480     -0.41804    1.31027

  1   477     -0.38562    1.15741
  1   478     -0.36855    1.07326
  1   479     -0.35665    1.01390
  1   480     -0.35242    0.99276


Fermi level: -0.35387

No gap

Forces in eV/Ang:
  0 Au    0.10452    0.16194   -0.44262
  1 Pd   -0.01292    0.04466   -0.03902
  2 Pd    0.15136   -0.03559    0.08599
  3 Pd   -0.01219   -0.17387   -0.04688
  4 Pd    0.00434   -0.31937    0.02964
  5 Pd    0.17154   -0.19015   -0.09818
  6 Au    0.10018   -0.07732   -0.16694
  7 Pd   -0.04187   -0.13428    0.05595
  8 Au    0.16015   -0.22383   -0.01787
  9 Pd    0.01087    0.18697    0.12162
 10 Pd   -0.06560   -0.15313   -0.03171
 11 Au   -0.14523    0.05391    0.21127
 12 Pd    0.09853    0.08151    0.01390
 13 Pd   -0.09041   -0.06823    0.14755
 14 Pd   -0.08708    0.05291    0.01767
 15 Pd    0.20679    0.03431    0.04533
 16 Pd   -0.11170   -0.05055   -0.19245
 17 Au   -0.19517    0.01568   -0.50303
 18 Au   -0.00356   -0.23407   -0.63348
 19 Pd    0.26686    0.11028   -0.11792
 20 Pd    0.02864    0.29294    0.09741
 21 Au   -0.03482    0.19871    0.03736
 22 Pd    0.11386    0.07870    0.24944
 23 Pd   -0.06349    0.05221    0.31097
 24 Pd   -0.07649    0.04536    0.11168
 25 Pd    0.10480   -0.16235   -0.05862
 26 Pd    0.08018    0.25186    0.24597
 27 Pd    0.06507   -0.11941   -0.07294
 28 Pd   -0.06677    0.10138   -0.05737
 29 Pd   -0.14702    0.00569   -0.08737
 30 Pd    0.06112   -0.23123    0.04467
 31 Pd    0.01149    0.03630   -0.07829
 32 Pd   -0.00057   -0.01855    0.11116
 33 Pd    0.07667   -0.13099    0.10798
 34 Pd   -0.21122    0.11792    0.09468
 35 Pd   -0.05590    0.11225    0.07411
 36 Pd   -0.18493   -0.25262    0.06514
 37 Pd   -0.03668    0.14000   -0.08449
 38 Pd    0.08933   -0.27386   -0.23507
 39 Pd   -0.10672   -0.04684   -0.13317
 40 Au   -0.00663   -0.00522    0.00632
 41 Pd    0.24371    0.05606    0.08808
 42 Pd   -0.03771    0.09814   -0.21543
 43 Pd   -0.14642    0.18826    0.07764
 44 Pd    0.14183    0.02582   -0.06151
 45 Au   -0.13511    0.06205    0.60593
 46 Pd   -0.15671   -0.00632   -0.06291
 47 Pd   -0.03554    0.03465    0.08171
 48 Pd    0.14158   -0.07958   -0.17415
 49 Pd   -0.01756    0.11376   -0.04865
 50 Pd   -0.01518   -0.08754   -0.16251
 51 Pd   -0.12799    0.09460   -0.05764
 52 Pd   -0.12653    0.13568    0.07215
 53 Au    0.09110    0.18052    0.01016
 54 Pd    0.00317    0.32320    0.07639
 55 Au    0.02682   -0.00765   -0.01597
 56 Pd   -0.11117    0.03970    0.09198
 57 Pd   -0.26443    0.00383   -0.19680
 58 Pd    0.10942   -0.14666   -0.02970
 59 Au    0.13623   -0.19452   -0.03012
 60 Pd    0.00382   -0.10071    0.06764
 61 Pd    0.13588   -0.07391    0.05123
 62 Pd   -0.01164    0.07245    0.18864
 63 Au   -0.00896   -0.00537    0.43258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712724    0.016194    9.955738    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119744    2.461838    9.996098    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554937   -0.003559   10.008599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957346    2.439985    9.995312    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377763    3.244559   12.319797    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975719    0.800109   12.307014    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549819    3.268764   12.300138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116850    0.805696   12.322428    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.555816    1.615865   14.631878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959652    4.114317   14.645827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370770    1.622935   14.630494    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.781571    4.101011   14.654793    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224711    4.922895   16.951888    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787052    2.450549   16.965252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368622    4.920035   16.952265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979244    2.460803   16.955031    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528631    4.909689    9.980755    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.939048    7.373684    9.949697    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376973    4.891337    9.936652    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822779    7.383144    9.988208    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217722    8.220534   12.326574    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.792612    5.753739   12.320568    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388716    8.199110   12.341776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952216    5.739089   12.347930    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369681    6.557528   14.644833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806573    8.994129   14.627803    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222876    6.578178   14.658262    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640130    8.998424   14.626371    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370652    0.010138   16.944761    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618920    7.372685   16.941761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545912   -0.023123   16.954964    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797243    7.375747   16.942669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377272   -0.001855   10.011116    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803761    2.444273   10.010798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843621    0.011792   10.009468    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277918    2.468597   10.007411    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683778    3.251234   12.323346    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279840    0.833124   12.308383    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223791    3.249110   12.293326    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785421    0.814440   12.303515    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214195    1.637726   14.634297    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657994    4.101226   14.642473    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698500    1.648062   14.612122    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106394    4.114446   14.641429    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.553984    4.917326   16.944346    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107525    2.463577   17.011091    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686600    4.914112   16.944207    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279953    2.460837   16.958669    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229016    4.906786    9.982585    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631867    7.383492    9.995135    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700754    4.905990    9.983749    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108237    7.381576    9.994236    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527147    8.204808   12.324048    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.130146    5.751920   12.317849    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052704    8.223560   12.324472    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636305    5.733103   12.315236    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041270    6.556962   14.642863    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.444708    9.010747   14.613986    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550743    6.538326   14.630695    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972188    8.990912   14.630653    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702653   -0.010071   16.957262    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972153    7.364725   16.955620    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863579    0.007245   16.969362    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120140    7.371579   16.993755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:35:24  -190.282008  -1.67
iter:   2 20:38:02  -189.034048  -1.90  -1.98
iter:   3 20:40:41  -190.187691  -2.27  -2.06
iter:   4 20:43:09  -185.627937  -2.70  -1.98
iter:   5 20:45:39  -185.205470  -3.38  -2.39
iter:   6 20:48:02  -185.127660  -3.55  -2.61
iter:   7 20:50:30  -185.052101c -3.84  -2.67
iter:   8 20:53:07  -185.029971c -3.95  -2.85
iter:   9 20:55:44  -185.022214c -4.01  -2.96
iter:  10 20:58:20  -185.017664c -4.59  -3.08
iter:  11 21:00:56  -185.015787c -5.03  -3.17
iter:  12 21:03:32  -185.020431c -5.13  -3.23
iter:  13 21:06:09  -185.014555c -5.05  -3.18
iter:  14 21:08:44  -185.012431c -5.25  -3.31
iter:  15 21:11:07  -185.012064c -5.40  -3.45
iter:  16 21:13:29  -185.012119c -5.84  -3.50
iter:  17 21:15:51  -185.011678c -5.83  -3.53
iter:  18 21:17:57  -185.013855c -5.64  -3.62
iter:  19 21:19:58  -185.011107c -5.71  -3.47
iter:  20 21:22:09  -185.010898c -6.05  -3.77
iter:  21 21:24:25  -185.010754c -6.30  -3.87
iter:  22 21:26:48  -185.010924c -6.26  -3.93
iter:  23 21:29:27  -185.010787c -6.48  -3.95
iter:  24 21:32:13  -185.010952c -6.49  -4.07c
iter:  25 21:35:00  -185.010841c -6.84  -4.00
iter:  26 21:37:48  -185.010872c -7.27  -4.16c
iter:  27 21:40:34  -185.010925c -7.16  -4.22c
iter:  28 21:43:19  -185.011058c -7.13  -4.27c
iter:  29 21:46:08  -185.011055c -7.33  -4.34c
iter:  30 21:48:56  -185.011117c -7.52c -4.43c

Converged after 30 iterations.

Dipole moment: (-30.589514, -0.613590, 0.005627) |e|*Ang

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

Kinetic:       -318.120959
Potential:      +45.176086
External:        +0.000000
XC:             +94.164694
Entropy (-ST):   -3.525873
Local:           -4.468001
--------------------------
Free energy:   -186.774054
Extrapolated:  -185.011117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45390    1.44389
  0   478     -0.44946    1.42590
  0   479     -0.43507    1.36522
  0   480     -0.42118    1.30361

  1   477     -0.39069    1.15965
  1   478     -0.37332    1.07405
  1   479     -0.36363    1.02569
  1   480     -0.35729    0.99402


Fermi level: -0.35849

No gap

Forces in eV/Ang:
  0 Au    0.00139    0.00622   -0.20882
  1 Pd   -0.01303    0.01117   -0.02155
  2 Pd    0.06624    0.01437    0.02945
  3 Pd    0.00658   -0.11139   -0.07882
  4 Pd    0.05291   -0.01902   -0.01848
  5 Pd    0.01976   -0.03625   -0.03023
  6 Au   -0.02502   -0.03815    0.01563
  7 Pd   -0.01672   -0.03147   -0.04203
  8 Au   -0.04632    0.03787    0.11969
  9 Pd   -0.06445   -0.05272    0.01910
 10 Pd    0.00433   -0.03658   -0.01517
 11 Au    0.06651    0.01755   -0.00652
 12 Pd    0.01579    0.02064    0.02805
 13 Pd   -0.01941   -0.02545    0.08856
 14 Pd   -0.00538    0.04637    0.10378
 15 Pd    0.03121    0.00786    0.00925
 16 Pd   -0.03328    0.00030   -0.09253
 17 Au    0.00285    0.00740   -0.15096
 18 Au   -0.00110   -0.04356   -0.21671
 19 Pd    0.05703    0.03050   -0.02019
 20 Pd    0.06252    0.05556    0.02489
 21 Au   -0.02500   -0.04863   -0.08671
 22 Pd   -0.03821    0.06157   -0.15643
 23 Pd    0.08885    0.02992   -0.11079
 24 Pd    0.04929   -0.01500    0.08249
 25 Pd    0.05235   -0.00540    0.05364
 26 Pd    0.00781    0.01695    0.01780
 27 Pd    0.02592   -0.05089    0.00302
 28 Pd   -0.02736    0.00928   -0.04338
 29 Pd   -0.01989    0.02711    0.02026
 30 Pd    0.01060   -0.06418    0.00943
 31 Pd   -0.02620    0.00172    0.01339
 32 Pd   -0.00626   -0.01912   -0.02246
 33 Pd    0.00604   -0.05233    0.00036
 34 Pd   -0.04725    0.03988    0.04216
 35 Pd    0.00730    0.03187   -0.05880
 36 Pd    0.04998   -0.00241   -0.01001
 37 Pd   -0.01012   -0.09669   -0.10063
 38 Pd   -0.08100    0.01758    0.00899
 39 Pd    0.00838    0.00125    0.00452
 40 Au   -0.03238   -0.02750    0.03367
 41 Pd   -0.04508    0.03461   -0.00432
 42 Pd    0.08942   -0.00221    0.05175
 43 Pd    0.03496   -0.04941    0.03775
 44 Pd    0.02575   -0.00219    0.00026
 45 Au    0.01613   -0.03001    0.22939
 46 Pd   -0.05271    0.03775    0.02876
 47 Pd   -0.04175   -0.00985    0.03693
 48 Pd    0.02923   -0.00521   -0.07485
 49 Pd    0.02109    0.04291    0.01687
 50 Pd    0.01118   -0.03082   -0.04435
 51 Pd   -0.10785    0.04413   -0.02401
 52 Pd    0.03085    0.09000   -0.04760
 53 Au   -0.05585    0.01552   -0.06664
 54 Pd   -0.03512    0.01309   -0.00957
 55 Au   -0.00941    0.03643   -0.02627
 56 Pd    0.02786    0.08026    0.06135
 57 Pd   -0.00924   -0.06160    0.05615
 58 Pd   -0.07553    0.04533    0.12567
 59 Au   -0.07026    0.04094    0.07020
 60 Pd    0.01657   -0.01332   -0.01632
 61 Pd    0.03159   -0.01365    0.07062
 62 Pd   -0.00843   -0.00324    0.03164
 63 Au    0.01186    0.02530    0.17635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714534    0.019471    9.924474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118025    2.463841    9.992976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565027   -0.002449   10.013380    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957919    2.424289    9.985406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383984    3.237312   12.318115    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980722    0.792895   12.301951    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548489    3.263108   12.299324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114245    0.799919   12.318422    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.552953    1.616740   14.645516    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952328    4.111134   14.649966    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370240    1.616267   14.628230    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787016    4.103903   14.657365    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228101    4.926580   16.955369    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783370    2.446514   16.977878    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366624    4.926262   16.964613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986134    2.462259   16.956821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522999    4.908927    9.966960    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.936303    7.374792    9.924210    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376789    4.882581    9.901462    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.833619    7.388430    9.984001    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225444    8.231613   12.331004    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.789155    5.751217   12.311073    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386066    8.207511   12.327515    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961548    5.743392   12.339948    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374208    6.556499   14.656188    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814314    8.990942   14.633117    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225049    6.584120   14.664209    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644171    8.990623   14.625573    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366418    0.012815   16.938812    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614290    7.375927   16.942739    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548108   -0.034233   16.956766    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794377    7.376519   16.942992    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376535   -0.004372   10.010256    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805672    2.436122   10.012542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834795    0.018289   10.015865    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277886    2.474073   10.001741    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686675    3.246972   12.323209    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278084    0.824087   12.295349    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215780    3.246837   12.290665    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784713    0.813846   12.301942    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.210325    1.634446   14.638312    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656593    4.106134   14.643359    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708305    1.649352   14.614744    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108151    4.111668   14.647043    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559214    4.917479   16.943407    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107272    2.461065   17.047321    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677999    4.918402   16.946560    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274538    2.460239   16.964252    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.234647    4.904926    9.971134    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634043    7.390276    9.996330    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701814    4.901026    9.976029    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.093676    7.388200    9.990534    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528741    8.217414   12.319649    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125087    5.756572   12.310259    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048670    8.230178   12.324563    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.635634    5.737220   12.311929    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042758    6.566922   14.651447    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.439465    9.003644   14.617414    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543684    6.541285   14.644842    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.966164    8.992606   14.638343    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704641   -0.013209   16.956431    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977969    7.361973   16.964641    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862414    0.008010   16.976015    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121378    7.374436   17.021084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:53:14  -187.299033  -2.27
iter:   2 21:55:48  -193.402297  -2.06  -2.16
iter:   3 21:58:41  -186.106691  -2.45  -1.91
iter:   4 22:01:34  -185.206811  -3.32  -2.37
iter:   5 22:04:26  -185.090244  -3.88  -2.72
iter:   6 22:07:21  -185.076164c -4.34  -2.98
iter:   7 22:10:15  -185.071060c -4.72  -3.06
iter:   8 22:13:10  -185.062707c -4.50  -3.14
iter:   9 22:16:04  -185.060155c -4.84  -3.33
iter:  10 22:18:56  -185.060052c -5.57  -3.48
iter:  11 22:21:50  -185.059833c -5.40  -3.54
iter:  12 22:24:44  -185.060990c -5.57  -3.65
iter:  13 22:27:38  -185.059414c -5.81  -3.59
iter:  14 22:30:29  -185.059333c -6.30  -3.89
iter:  15 22:33:22  -185.058688c -6.34  -3.96
iter:  16 22:36:16  -185.058702c -6.13  -4.06c
iter:  17 22:39:10  -185.058438c -6.68  -4.20c
iter:  18 22:42:02  -185.058527c -6.87  -4.29c
iter:  19 22:44:57  -185.058448c -7.11  -4.20c
iter:  20 22:47:49  -185.058476c -7.33  -4.33c
iter:  21 22:50:39  -185.058429c -7.35  -4.49c
iter:  22 22:53:30  -185.058524c -7.51c -4.59c

Converged after 22 iterations.

Dipole moment: (-31.495860, -1.106536, 0.005190) |e|*Ang

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

Kinetic:       -323.828908
Potential:      +49.867746
External:        +0.000000
XC:             +95.221941
Entropy (-ST):   -3.523990
Local:           -4.557309
--------------------------
Free energy:   -186.820519
Extrapolated:  -185.058524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45732    1.43968
  0   478     -0.45290    1.42171
  0   479     -0.43860    1.36121
  0   480     -0.42597    1.30506

  1   477     -0.39431    1.15552
  1   478     -0.37811    1.07564
  1   479     -0.36887    1.02960
  1   480     -0.36049    0.98769


Fermi level: -0.36295

No gap

Forces in eV/Ang:
  0 Au   -0.00597   -0.00946   -0.13600
  1 Pd    0.00666   -0.00681   -0.02093
  2 Pd   -0.01222    0.01551   -0.01894
  3 Pd   -0.00115   -0.01086   -0.03971
  4 Pd   -0.02232    0.06315   -0.03828
  5 Pd   -0.03919    0.07664    0.05762
  6 Au    0.02041    0.01193    0.00127
  7 Pd   -0.00972    0.00408   -0.03192
  8 Au   -0.03279    0.01875    0.06707
  9 Pd    0.01319   -0.02750   -0.03647
 10 Pd    0.00597    0.02577   -0.00683
 11 Au    0.00295   -0.00822    0.01551
 12 Pd   -0.02442   -0.00416    0.03626
 13 Pd    0.00087    0.01409    0.03261
 14 Pd    0.03363   -0.00869    0.06978
 15 Pd   -0.01480    0.00053    0.02566
 16 Pd    0.00945    0.00249   -0.02069
 17 Au    0.00709   -0.00290   -0.07341
 18 Au   -0.00123   -0.00842   -0.09621
 19 Pd   -0.00463   -0.00579    0.00139
 20 Pd   -0.02370   -0.06496    0.01172
 21 Au   -0.00634   -0.01172   -0.07866
 22 Pd   -0.02415    0.00218   -0.11160
 23 Pd    0.00716    0.00737   -0.11482
 24 Pd    0.00768   -0.00346   -0.03301
 25 Pd   -0.03403    0.02191    0.00017
 26 Pd   -0.01423   -0.05544   -0.06612
 27 Pd   -0.00814    0.03854    0.01999
 28 Pd   -0.00670   -0.01314   -0.00484
 29 Pd    0.01843    0.01264    0.06800
 30 Pd   -0.00276    0.01181    0.03486
 31 Pd   -0.01239   -0.01216    0.06859
 32 Pd    0.01127   -0.00641   -0.06980
 33 Pd   -0.01587    0.01090   -0.04273
 34 Pd    0.01799   -0.01392   -0.03864
 35 Pd    0.01316    0.00028   -0.04868
 36 Pd    0.01140    0.03358    0.00165
 37 Pd    0.03195   -0.01683   -0.02140
 38 Pd   -0.00466    0.04922    0.04096
 39 Pd    0.01794   -0.00145    0.06996
 40 Au    0.01740   -0.00532    0.01028
 41 Pd   -0.03476    0.00034   -0.03149
 42 Pd    0.01771   -0.01316    0.07597
 43 Pd    0.00898   -0.04049    0.03688
 44 Pd   -0.02763   -0.01656    0.04118
 45 Au    0.02012   -0.01273    0.12144
 46 Pd    0.00979    0.01270    0.02884
 47 Pd   -0.01396   -0.01144    0.00784
 48 Pd   -0.01148    0.01851   -0.03216
 49 Pd    0.00683   -0.01261   -0.00018
 50 Pd    0.00180    0.00415   -0.01895
 51 Pd   -0.02583    0.00790   -0.01796
 52 Pd    0.02849   -0.04632   -0.03385
 53 Au    0.03146   -0.00425   -0.00122
 54 Pd    0.02637   -0.06524   -0.00003
 55 Au   -0.02872   -0.00010   -0.00337
 56 Pd    0.05365   -0.00962    0.02354
 57 Pd    0.05691   -0.03670    0.07903
 58 Pd   -0.04600    0.03810    0.02470
 59 Au   -0.00661    0.02382    0.01156
 60 Pd    0.00782    0.01838   -0.00295
 61 Pd   -0.01320    0.02157    0.07507
 62 Pd   -0.00558   -0.01594    0.02541
 63 Au    0.00386    0.01535    0.12119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715248    0.020727    9.890455    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118185    2.464026    9.988615    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568387   -0.000195   10.013285    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957878    2.415471    9.975851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383306    3.240636   12.312477    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978633    0.799132   12.307140    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551600    3.261983   12.297832    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111590    0.797207   12.312994    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548685    1.617818   14.659700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951464    4.107689   14.647518    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370324    1.616039   14.626182    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788290    4.104305   14.662180    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226834    4.928063   16.961764    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781365    2.446369   16.988306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369770    4.927848   16.978971    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.988386    2.463159   16.961382    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521263    4.908570    9.957361    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.934650    7.374939    9.900454    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376522    4.876222    9.869862    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.839241    7.390526    9.981646    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225339    8.229271   12.335073    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786701    5.750278   12.297020    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382685    8.211616   12.308880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965527    5.746448   12.323738    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376343    6.556006   14.656851    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813420    8.991422   14.634665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224571    6.580812   14.659392    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645107    8.991992   14.627418    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363361    0.012849   16.935440    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613874    7.378926   16.951715    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549055   -0.038683   16.962585    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791693    7.375439   16.951875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377797   -0.006349   10.001272    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804842    2.433478   10.008223    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.832215    0.019789   10.013750    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279223    2.477088    9.993538    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687823    3.247911   12.323914    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281502    0.819516   12.286817    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212850    3.250496   12.293361    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786036    0.813043   12.309852    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211197    1.632439   14.641285    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653287    4.108487   14.640094    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714118    1.648834   14.624388    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108852    4.106606   14.654844    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558553    4.915477   16.948195    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108833    2.458879   17.082547    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674825    4.921708   16.950886    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270295    2.458727   16.968095    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236348    4.906114    9.960995    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635655    7.392030    9.996359    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702337    4.899011    9.969201    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.083608    7.392549    9.986209    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532216    8.216920   12.313941    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128235    5.759212   12.307315    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050790    8.226362   12.325215    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631664    5.738695   12.310090    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049766    6.569680   14.658657    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443135    8.995970   14.627933    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535613    6.546428   14.653315    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964098    8.994925   14.642579    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706492   -0.012692   16.956263    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979457    7.363289   16.978744    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861117    0.006705   16.983540    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122301    7.377572   17.051509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:57:40  -186.027647  -2.52
iter:   2 23:00:31  -185.537304  -2.56  -2.29
iter:   3 23:03:20  -185.604847  -3.38  -2.59
iter:   4 23:06:11  -185.111239  -3.87  -2.43
iter:   5 23:09:02  -185.096370  -4.47  -3.00
iter:   6 23:11:51  -185.090023c -4.51  -3.18
iter:   7 23:14:42  -185.088422c -4.97  -3.36
iter:   8 23:17:29  -185.087439c -5.26  -3.46
iter:   9 23:20:17  -185.087683c -5.76  -3.55
iter:  10 23:23:05  -185.087286c -5.38  -3.61
iter:  11 23:25:53  -185.087567c -5.90  -3.85
iter:  12 23:28:40  -185.087269c -6.21  -3.77
iter:  13 23:31:25  -185.086761c -6.49  -3.90
iter:  14 23:34:08  -185.086265c -6.29  -4.06c
iter:  15 23:36:55  -185.086248c -6.45  -4.20c
iter:  16 23:39:42  -185.086115c -6.97  -4.33c
iter:  17 23:42:30  -185.086120c -7.28  -4.41c
iter:  18 23:45:21  -185.086197c -7.26  -4.41c
iter:  19 23:48:10  -185.086164c -7.45c -4.34c

Converged after 19 iterations.

Dipole moment: (-32.585865, -1.080677, 0.005785) |e|*Ang

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

Kinetic:       -331.965286
Potential:      +56.686951
External:        +0.000000
XC:             +96.517146
Entropy (-ST):   -3.517593
Local:           -4.566179
--------------------------
Free energy:   -186.844961
Extrapolated:  -185.086164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46135    1.43944
  0   478     -0.45658    1.41997
  0   479     -0.44341    1.36430
  0   480     -0.43037    1.30646

  1   477     -0.39757    1.15145
  1   478     -0.38142    1.07176
  1   479     -0.37269    1.02822
  1   480     -0.36377    0.98363


Fermi level: -0.36705

No gap

Forces in eV/Ang:
  0 Au   -0.00657   -0.00584   -0.04634
  1 Pd    0.00877   -0.00610   -0.00834
  2 Pd   -0.02934   -0.00289   -0.01257
  3 Pd   -0.00327    0.02943   -0.01492
  4 Pd   -0.01018    0.07327   -0.05264
  5 Pd   -0.02412    0.02449    0.03304
  6 Au   -0.01093    0.02923    0.00345
  7 Pd   -0.01256    0.01808   -0.02231
  8 Au   -0.03135    0.01971    0.01708
  9 Pd    0.02705    0.04189   -0.01952
 10 Pd    0.01341    0.04192    0.01468
 11 Au   -0.03804   -0.00539   -0.00025
 12 Pd   -0.00910   -0.00355    0.01870
 13 Pd    0.00799    0.00832   -0.00039
 14 Pd    0.00593   -0.01638    0.00885
 15 Pd   -0.01470    0.00654    0.02564
 16 Pd    0.01731    0.00187    0.00192
 17 Au    0.00476   -0.01257   -0.02222
 18 Au   -0.00462    0.01586   -0.02102
 19 Pd   -0.02848   -0.00539   -0.02419
 20 Pd   -0.02540   -0.03107   -0.00012
 21 Au   -0.03853   -0.02313   -0.03145
 22 Pd   -0.02432   -0.00846   -0.05606
 23 Pd   -0.01514    0.00447   -0.07075
 24 Pd   -0.03924    0.00361   -0.05724
 25 Pd   -0.04607   -0.00963   -0.02404
 26 Pd   -0.01379   -0.02571   -0.01550
 27 Pd   -0.02033    0.02082    0.00526
 28 Pd    0.00571   -0.00466    0.01996
 29 Pd    0.01353   -0.01332    0.02842
 30 Pd   -0.01134    0.02524    0.04202
 31 Pd    0.00538   -0.01148    0.03045
 32 Pd    0.00580    0.01447   -0.01457
 33 Pd   -0.00220    0.01839   -0.01502
 34 Pd    0.02864   -0.01528   -0.03646
 35 Pd    0.00092   -0.01058   -0.00943
 36 Pd    0.00552    0.02828    0.00258
 37 Pd    0.03948    0.03018   -0.00688
 38 Pd    0.01927    0.00807    0.00249
 39 Pd    0.00697   -0.00898    0.02116
 40 Au    0.02561    0.01060    0.00119
 41 Pd    0.00272   -0.01611    0.00143
 42 Pd   -0.01521    0.00980    0.04635
 43 Pd    0.00195   -0.02479    0.02860
 44 Pd   -0.01978   -0.00386    0.02059
 45 Au   -0.00061    0.00805    0.03767
 46 Pd    0.01905   -0.01097    0.01127
 47 Pd    0.01066    0.00710   -0.00311
 48 Pd   -0.01616    0.00616   -0.02114
 49 Pd   -0.01130   -0.02089   -0.01189
 50 Pd    0.00063    0.01573    0.00607
 51 Pd    0.02978   -0.02035   -0.01929
 52 Pd    0.03398   -0.05566   -0.02229
 53 Au    0.02417   -0.04944    0.02274
 54 Pd    0.01595   -0.01183    0.01684
 55 Au    0.03051   -0.02102   -0.00606
 56 Pd    0.01759   -0.03706    0.02609
 57 Pd    0.04605   -0.00765    0.05361
 58 Pd    0.03056   -0.00879    0.00873
 59 Au    0.03395   -0.02753   -0.03759
 60 Pd    0.00191    0.02073    0.01615
 61 Pd   -0.01904    0.00680    0.01933
 62 Pd   -0.00162    0.00014    0.02648
 63 Au   -0.00314   -0.01265    0.05461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714942    0.021003    9.868727    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119099    2.463655    9.985686    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567261    0.000156   10.012535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957514    2.414089    9.969299    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382993    3.250099   12.303309    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975863    0.802503   12.311974    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550611    3.264615   12.297668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108588    0.797807   12.307707    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.542714    1.620899   14.668426    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953567    4.112241   14.645096    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372088    1.620426   14.627264    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.784247    4.104279   14.664010    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226007    4.928748   16.966717    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781176    2.446626   16.993540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370907    4.927248   16.986332    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.988434    2.464632   16.966537    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522039    4.908553    9.952272    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.934212    7.373436    9.885821    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375762    4.874921    9.851364    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.839028    7.391454    9.976687    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223341    8.226802   12.337045    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.779900    5.746386   12.287164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377939    8.213228   12.293572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966257    5.748762   12.308293    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372200    6.556214   14.651347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808359    8.989402   14.632705    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223009    6.577767   14.657419    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643343    8.993573   14.628399    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362492    0.012825   16.936162    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614623    7.378456   16.958089    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548180   -0.038673   16.970371    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791208    7.373734   16.958383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378775   -0.005322    9.996898    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804777    2.433648   10.005471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.833655    0.019427   10.009462    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279636    2.477547    9.989059    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689360    3.251085   12.324469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287542    0.820884   12.280978    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213255    3.251875   12.293661    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787127    0.811419   12.314374    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214229    1.632760   14.643023    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652738    4.107843   14.639739    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715405    1.650431   14.633717    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109564    4.101406   14.662032    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556775    4.914488   16.952049    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108985    2.459002   17.104491    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674845    4.921854   16.953990    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269611    2.459260   16.969816    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235746    4.906836    9.953009    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634892    7.390993    9.994897    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702765    4.899650    9.966663    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.082234    7.392180    9.981606    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538124    8.211632   12.308518    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131444    5.753953   12.308240    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052734    8.225348   12.327831    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.634886    5.736932   12.308082    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054211    6.567208   14.665971    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449284    8.991526   14.638685    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536564    6.546961   14.659552    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967240    8.991814   14.639876    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707632   -0.010353   16.958383    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978430    7.363952   16.986859    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860319    0.006612   16.990653    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122335    7.377143   17.072701    ( 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 23:52:16  -185.732148  -2.72
iter:   2 23:55:09  -185.351973  -2.77  -2.40
iter:   3 23:57:58  -185.121642  -3.77  -2.70
iter:   4 00:00:49  -185.141528c -4.39  -3.03
iter:   5 00:03:39  -185.110759c -4.65  -2.93
iter:   6 00:06:29  -185.100276c -4.75  -3.16
iter:   7 00:09:21  -185.098960c -5.00  -3.41
iter:   8 00:12:10  -185.098210c -5.41  -3.55
iter:   9 00:15:02  -185.097990c -5.95  -3.63
iter:  10 00:17:52  -185.099067c -5.68  -3.70
iter:  11 00:20:41  -185.099651c -5.72  -3.68
iter:  12 00:23:29  -185.097738c -6.10  -3.64
iter:  13 00:26:19  -185.097892c -6.59  -4.00
iter:  14 00:29:10  -185.097659c -6.89  -4.08c
iter:  15 00:32:01  -185.097594c -6.81  -4.14c
iter:  16 00:34:52  -185.097499c -6.83  -4.24c
iter:  17 00:37:43  -185.097535c -6.99  -4.26c
iter:  18 00:40:32  -185.097380c -7.20  -4.17c
iter:  19 00:43:19  -185.097424c -7.40c -4.38c

Converged after 19 iterations.

Dipole moment: (-33.496206, -1.349766, 0.004872) |e|*Ang

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

Kinetic:       -337.435877
Potential:      +61.268567
External:        +0.000000
XC:             +97.405060
Entropy (-ST):   -3.513017
Local:           -4.578665
--------------------------
Free energy:   -186.853933
Extrapolated:  -185.097424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46449    1.44081
  0   478     -0.45908    1.41876
  0   479     -0.44715    1.36835
  0   480     -0.43324    1.30679

  1   477     -0.39977    1.14851
  1   478     -0.38406    1.07097
  1   479     -0.37492    1.02537
  1   480     -0.36606    0.98110


Fermi level: -0.36984

No gap

Forces in eV/Ang:
  0 Au   -0.00667    0.00011   -0.00043
  1 Pd    0.00304   -0.00617   -0.00399
  2 Pd   -0.01502   -0.00976    0.00081
  3 Pd   -0.00336    0.02857    0.01113
  4 Pd   -0.01824    0.00516   -0.03370
  5 Pd   -0.00514    0.01609    0.01165
  6 Au    0.01207   -0.01356    0.00816
  7 Pd   -0.00202    0.01703    0.00076
  8 Au    0.00920   -0.00398   -0.00703
  9 Pd    0.00389    0.02481   -0.00791
 10 Pd   -0.00994    0.02015    0.00643
 11 Au   -0.00594    0.00495   -0.00727
 12 Pd   -0.00911   -0.00331   -0.00147
 13 Pd    0.01024    0.00672   -0.01335
 14 Pd   -0.00456   -0.00525   -0.01678
 15 Pd   -0.01466    0.00258    0.01110
 16 Pd    0.00832   -0.00495   -0.00653
 17 Au    0.00285    0.00153   -0.01751
 18 Au    0.00232    0.01556   -0.01133
 19 Pd   -0.02544   -0.00471   -0.02972
 20 Pd   -0.01920   -0.03177   -0.01104
 21 Au    0.03156    0.00789    0.00124
 22 Pd    0.00868   -0.00519   -0.03408
 23 Pd   -0.03466   -0.00120   -0.03142
 24 Pd   -0.01031    0.00096   -0.02990
 25 Pd   -0.01173   -0.00881   -0.01326
 26 Pd   -0.01188   -0.01275   -0.00301
 27 Pd   -0.01439    0.01395    0.01736
 28 Pd    0.00254   -0.00764    0.01849
 29 Pd    0.00404   -0.00752   -0.00474
 30 Pd   -0.01056    0.01888    0.01426
 31 Pd    0.00639   -0.00516   -0.01098
 32 Pd   -0.00205    0.01031    0.03364
 33 Pd    0.00246    0.00927    0.00003
 34 Pd    0.01628   -0.01290   -0.01612
 35 Pd    0.00019   -0.00995    0.00568
 36 Pd   -0.00429   -0.00611    0.00277
 37 Pd    0.01242    0.03323    0.00481
 38 Pd    0.01725   -0.00636   -0.00896
 39 Pd    0.00399   -0.00894   -0.00218
 40 Au    0.01272   -0.01080   -0.00829
 41 Pd   -0.00516   -0.00085    0.01354
 42 Pd   -0.02281   -0.00343    0.00958
 43 Pd    0.00416   -0.00025    0.02766
 44 Pd   -0.00639   -0.00046    0.01938
 45 Au   -0.00004    0.00782    0.00132
 46 Pd    0.01602   -0.01508    0.01614
 47 Pd    0.01212    0.01131    0.00912
 48 Pd   -0.01234    0.00032   -0.00143
 49 Pd   -0.00715   -0.00573    0.00133
 50 Pd    0.00084    0.01518    0.00419
 51 Pd    0.03168   -0.01832    0.00770
 52 Pd   -0.01388   -0.02723   -0.00854
 53 Au    0.00830    0.00703    0.03400
 54 Pd    0.02490    0.00018    0.02059
 55 Au   -0.01012    0.00464    0.00763
 56 Pd    0.00156   -0.01437    0.01248
 57 Pd    0.02074    0.00594    0.01844
 58 Pd    0.01648   -0.02104   -0.00316
 59 Au    0.01271    0.00684   -0.02006
 60 Pd   -0.00520    0.00125    0.01274
 61 Pd   -0.00750    0.00791   -0.01149
 62 Pd    0.00995   -0.00210    0.00247
 63 Au   -0.00702   -0.01119    0.00618

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.335    46.334   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    233.588   233.588   1.1% |
Hamiltonian:                                37.400     0.125   0.0% |
 Atomic:                                    14.857    13.263   0.1% |
  XC Correction:                             1.594     1.594   0.0% |
 Calculate atomic Hamiltonians:             17.364    17.364   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 4.978     4.978   0.0% |
LCAO initialization:                       263.808     0.400   0.0% |
 LCAO eigensolver:                           9.611     0.004   0.0% |
  Calculate projections:                     0.163     0.163   0.0% |
  DenseAtomicCorrection:                     0.118     0.118   0.0% |
  Distribute overlap matrix:                 0.086     0.086   0.0% |
  Orbital Layouts:                           1.705     1.705   0.0% |
  Potential matrix:                          7.459     7.459   0.0% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             251.598   251.598   1.2% |
 Set positions (LCAO WFS):                   2.200     0.467   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.273     1.273   0.0% |
  ST tci:                                    0.367     0.367   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.089     1.089   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               20492.622  2421.221  11.4% |----|
 Davidson:                               16070.328  3253.535  15.4% |-----|
  Apply H:                                1191.135  1167.396   5.5% |-|
   HMM T:                                   23.739    23.739   0.1% |
  Subspace diag:                          2416.854     0.043   0.0% |
   calc_h_matrix:                         1629.465   501.688   2.4% ||
    Apply H:                              1127.777  1105.326   5.2% |-|
     HMM T:                                 22.451    22.451   0.1% |
   diagonalize:                             52.567    52.567   0.2% |
   rotate_psi:                             734.780   734.780   3.5% ||
  calc. matrices:                         5380.811  3065.821  14.5% |-----|
   Apply H:                               2314.990  2269.447  10.7% |---|
    HMM T:                                  45.543    45.543   0.2% |
  diagonalize:                            2333.261  2333.261  11.0% |---|
  rotate_psi:                             1494.732  1494.732   7.1% |--|
 Density:                                 1277.375     0.009   0.0% |
  Atomic density matrices:                   3.244     3.244   0.0% |
  Mix:                                     501.548   501.548   2.4% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          772.443   772.434   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              661.973     2.738   0.0% |
  Atomic:                                  138.337   102.197   0.5% |
   XC Correction:                           36.140    36.140   0.2% |
  Calculate atomic Hamiltonians:           399.097   399.097   1.9% ||
  Communicate:                               0.140     0.140   0.0% |
  Poisson:                                   1.337     1.337   0.0% |
  XC 3D grid:                              120.325   120.325   0.6% |
 Orthonormalize:                            61.724     0.003   0.0% |
  calc_s_matrix:                            10.922    10.922   0.1% |
  inverse-cholesky:                          0.705     0.705   0.0% |
  projections:                              34.527    34.527   0.2% |
  rotate_psi_s:                             15.567    15.567   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      82.448    82.448   0.4% |
-------------------------------------------------------------------
Total:                                             21157.349 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:44:05 2023
