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

User:   lacmarco@node042.cluster
Date:   Mon Mar 27 15:19:04 2023
Arch:   x86_64
Pid:    77031
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: 251.30 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     Au     Pd     Pd               
                 Pd     Pd    APd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Au     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PAu    APd    PPd    Pd                    
                                                            
            Pd     Au     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 Au     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 15:24:54  -240.227178
iter:   2 15:26:56  -223.239968  -1.31  -1.20
iter:   3 15:28:58  -221.660631  -1.35  -1.27
iter:   4 15:31:00  -233.713689  -0.88  -1.30
iter:   5 15:33:00  -204.162161  -0.87  -1.36
iter:   6 15:35:01  -191.725011  -1.83  -1.74
iter:   7 15:37:00  -188.065574  -2.02  -1.80
iter:   8 15:38:57  -187.482125  -2.48  -1.85
iter:   9 15:41:00  -187.572363  -2.14  -1.93
iter:  10 15:43:03  -185.979725  -2.57  -2.02
iter:  11 15:45:05  -185.675373  -3.07  -2.14
iter:  12 15:47:07  -185.487770  -3.04  -2.19
iter:  13 15:49:07  -185.337780c -2.96  -2.25
iter:  14 15:51:07  -185.321733c -3.33  -2.34
iter:  15 15:53:07  -185.249932c -3.51  -2.36
iter:  16 15:55:06  -185.310512c -3.58  -2.46
iter:  17 15:57:06  -185.291335c -3.77  -2.45
iter:  18 15:59:07  -185.204207c -3.99  -2.50
iter:  19 16:01:07  -185.200163c -3.95  -2.65
iter:  20 16:03:07  -185.192922c -4.31  -2.72
iter:  21 16:05:07  -185.177459c -4.24  -2.80
iter:  22 16:07:08  -185.184544c -4.43  -2.92
iter:  23 16:09:43  -185.170874c -4.51  -2.96
iter:  24 16:12:38  -185.163472c -4.83  -3.12
iter:  25 16:15:30  -185.160328c -4.97  -3.28
iter:  26 16:18:20  -185.161898c -4.95  -3.46
iter:  27 16:21:12  -185.159157c -5.68  -3.51
iter:  28 16:24:03  -185.159204c -5.90  -3.66
iter:  29 16:26:53  -185.159286c -6.26  -3.68
iter:  30 16:29:43  -185.159068c -6.23  -3.71
iter:  31 16:32:33  -185.159149c -6.35  -3.76
iter:  32 16:35:24  -185.159444c -6.21  -3.80
iter:  33 16:38:15  -185.159090c -6.41  -3.88
iter:  34 16:41:08  -185.159280c -6.43  -3.91
iter:  35 16:44:01  -185.159482c -6.69  -4.04c
iter:  36 16:46:51  -185.159276c -6.92  -4.04c
iter:  37 16:49:43  -185.159299c -7.26  -4.26c
iter:  38 16:52:32  -185.159324c -7.14  -4.32c
iter:  39 16:55:20  -185.159225c -7.26  -4.45c
iter:  40 16:58:09  -185.159275c -7.53c -4.49c

Converged after 40 iterations.

Dipole moment: (-31.907355, 0.372912, -0.001068) |e|*Ang

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

Kinetic:       -308.698039
Potential:      +36.084747
External:        +0.000000
XC:             +93.699144
Entropy (-ST):   -3.560917
Local:           -4.464667
--------------------------
Free energy:   -186.939733
Extrapolated:  -185.159275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45310    1.46795
  0   478     -0.44158    1.42175
  0   479     -0.42672    1.35882
  0   480     -0.40878    1.27827

  1   477     -0.37301    1.10659
  1   478     -0.35804    1.03211
  1   479     -0.35104    0.99714
  1   480     -0.34405    0.96217


Fermi level: -0.35161

No gap

Forces in eV/Ang:
  0 Au   -0.04049   -0.09566   -0.86119
  1 Au   -0.00062    0.13410   -0.65592
  2 Pd    0.28761   -0.05704   -0.22425
  3 Pd    0.21997   -0.12530    0.05747
  4 Pd   -0.13227   -0.20759   -0.07350
  5 Pd    0.29092    0.12090    0.09645
  6 Pd    0.19291    0.09554    0.39992
  7 Au    0.18312    0.33430    0.44496
  8 Pd   -0.02806    0.00321   -0.03478
  9 Pd   -0.19196    0.09457   -0.20268
 10 Pd    0.02113   -0.21114   -0.21679
 11 Au    0.02299   -0.11576    0.18319
 12 Pd    0.07923    0.02419    0.01944
 13 Pd    0.13719   -0.10733    0.03982
 14 Pd    0.05773    0.01983    0.07042
 15 Au   -0.00865   -0.00899    0.42736
 16 Au    0.10807    0.17559   -0.43614
 17 Pd   -0.03635   -0.15928   -0.11474
 18 Pd    0.05215   -0.06491   -0.04560
 19 Pd    0.07323   -0.12608   -0.31441
 20 Au    0.51242   -0.01399    0.01731
 21 Au    0.00650   -0.28920   -0.21920
 22 Au   -0.34811   -0.26974    0.03644
 23 Pd   -0.18210   -0.09656    0.16240
 24 Pd    0.00572   -0.12064    0.12297
 25 Pd    0.19413    0.03865    0.40440
 26 Pd    0.19709    0.10538    0.26979
 27 Pd    0.06560    0.01560    0.06699
 28 Pd    0.02395    0.01052   -0.05809
 29 Pd   -0.11442    0.01511   -0.09949
 30 Pd   -0.06460   -0.12859   -0.09959
 31 Pd    0.15327    0.00138   -0.07560
 32 Pd   -0.11336    0.01559    0.08930
 33 Pd   -0.07589    0.09717    0.09871
 34 Au   -0.21034    0.01676   -0.44674
 35 Pd   -0.13300    0.25335    0.01876
 36 Pd   -0.21702    0.22812    0.28101
 37 Pd   -0.28753    0.35197    0.21794
 38 Pd    0.16150   -0.15830   -0.06740
 39 Pd   -0.12492    0.04200    0.16194
 40 Pd   -0.01246    0.00845   -0.05160
 41 Pd    0.19485   -0.00381   -0.04601
 42 Pd    0.01475    0.22409    0.11564
 43 Pd   -0.03447    0.01238   -0.09966
 44 Pd   -0.06369   -0.12172   -0.04578
 45 Pd   -0.14357    0.00359   -0.11364
 46 Pd   -0.07891   -0.12816   -0.10731
 47 Pd    0.00957    0.01340   -0.08236
 48 Pd    0.10086   -0.07876   -0.01872
 49 Pd    0.10241   -0.02838   -0.02551
 50 Pd   -0.21767    0.12452    0.07847
 51 Pd   -0.15942   -0.00637    0.09160
 52 Pd   -0.26768   -0.14869    0.10579
 53 Pd   -0.11106    0.08523    0.25010
 54 Pd    0.13293   -0.01474    0.10304
 55 Pd    0.28143   -0.13230    0.04137
 56 Pd   -0.10495   -0.07857   -0.20124
 57 Pd   -0.21254    0.14763   -0.26362
 58 Pd   -0.09815   -0.30731   -0.36370
 59 Au   -0.10507    0.25238   -0.03519
 60 Pd    0.14341    0.18525    0.04048
 61 Au    0.19555   -0.14266    0.62462
 62 Pd   -0.09487    0.30354    0.06717
 63 Au   -0.21944   -0.00709    0.45657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.698223   -0.009566    9.913881    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120974    2.470782    9.934408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568561   -0.005704    9.977575    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980562    2.444842   10.005747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364102    3.255737   12.309483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987657    0.831214   12.326478    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559091    3.286050   12.356825    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.139348    0.852554   12.361328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536995    1.638569   14.630187    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939369    4.105077   14.613397    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379443    1.617134   14.611986    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798393    4.084044   14.651984    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222781    4.917163   16.952442    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809813    2.446639   16.954479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383103    4.916727   16.957540    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.957700    2.456473   16.993234    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550608    4.932303    9.956386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954930    7.356188    9.988526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382544    4.908253    9.995440    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803417    7.359508    9.968559    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.266100    8.189842   12.318564    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796744    5.704948   12.294912    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.342518    8.164266   12.320477    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940355    5.724212   12.333072    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377901    6.540928   14.645962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815507    9.014230   14.674105    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234567    6.563530   14.660644    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640183    9.011925   14.640364    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379725    0.001052   16.944689    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622181    7.373627   16.940549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533341   -0.012859   16.940538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811421    7.372254   16.942937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365993    0.001559   10.008930    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788505    2.467089   10.009871    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.843709    0.001676    9.955326    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270208    2.482707   10.001876    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680570    3.299308   12.344933    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254755    0.854321   12.338627    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231008    3.260666   12.310092    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783602    0.823324   12.333027    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213612    1.639093   14.628505    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653107    4.095240   14.629064    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703747    1.660657   14.645229    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117589    4.096858   14.623699    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533431    4.902572   16.945920    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106679    2.457731   16.939134    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694380    4.901928   16.939767    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284464    2.458712   16.942262    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224944    4.906868    9.998128    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643864    7.369278    9.997449    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680504    4.927196   10.007847    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105094    7.371479   10.009160    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.513033    8.176372   12.327412    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109931    5.742391   12.341843    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065680    8.189766   12.327136    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661765    5.720638   12.320969    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041892    6.545135   14.613541    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449898    9.025127   14.607303    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529985    6.522261   14.597295    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948058    9.035602   14.630146    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716613    0.018525   16.954546    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978120    7.357850   17.012960    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855256    0.030354   16.957215    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099093    7.371408   16.996155    ( 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 17:02:08  -195.410535  -1.40
iter:   2 17:04:54  -209.294410  -1.55  -1.85
iter:   3 17:07:41  -187.911306  -2.00  -1.66
iter:   4 17:10:28  -186.287360  -2.66  -2.14
iter:   5 17:13:14  -186.139290  -2.90  -2.32
iter:   6 17:16:01  -185.679404  -3.22  -2.36
iter:   7 17:18:49  -185.568848  -3.55  -2.59
iter:   8 17:21:37  -185.526814c -3.50  -2.72
iter:   9 17:24:23  -185.520793c -4.06  -2.89
iter:  10 17:27:12  -185.516005c -4.60  -2.97
iter:  11 17:29:59  -185.508551c -4.70  -3.02
iter:  12 17:32:47  -185.510441c -4.57  -3.13
iter:  13 17:35:36  -185.510640c -4.79  -3.14
iter:  14 17:38:23  -185.504543c -5.13  -3.19
iter:  15 17:41:09  -185.504400c -5.41  -3.34
iter:  16 17:43:56  -185.504002c -5.50  -3.38
iter:  17 17:46:40  -185.502791c -5.52  -3.44
iter:  18 17:49:25  -185.502437c -5.75  -3.55
iter:  19 17:52:11  -185.502584c -5.76  -3.57
iter:  20 17:54:56  -185.501932c -5.99  -3.61
iter:  21 17:57:42  -185.501617c -5.90  -3.70
iter:  22 18:00:29  -185.502027c -5.90  -3.79
iter:  23 18:03:15  -185.501596c -6.31  -3.82
iter:  24 18:06:01  -185.501519c -6.61  -3.94
iter:  25 18:08:48  -185.501719c -6.78  -4.00
iter:  26 18:11:36  -185.501631c -6.67  -3.98
iter:  27 18:14:22  -185.501609c -6.78  -4.07c
iter:  28 18:17:08  -185.501769c -7.03  -4.16c
iter:  29 18:19:54  -185.501713c -7.23  -4.18c
iter:  30 18:22:39  -185.501723c -7.41c -4.27c

Converged after 30 iterations.

Dipole moment: (-32.592684, 1.219062, 0.006636) |e|*Ang

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

Kinetic:       -327.037851
Potential:      +51.779894
External:        +0.000000
XC:             +95.949494
Entropy (-ST):   -3.570245
Local:           -4.408138
--------------------------
Free energy:   -187.286846
Extrapolated:  -185.501723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45679    1.46256
  0   478     -0.44667    1.42188
  0   479     -0.42544    1.33089
  0   480     -0.41419    1.27989

  1   477     -0.37978    1.11499
  1   478     -0.36392    1.03620
  1   479     -0.35746    1.00391
  1   480     -0.35009    0.96706


Fermi level: -0.35668

No gap

Forces in eV/Ang:
  0 Au    0.04123    0.01238   -0.21392
  1 Au    0.01307    0.03416   -0.16885
  2 Pd    0.03154    0.01378   -0.01587
  3 Pd    0.01110   -0.02206    0.04579
  4 Pd    0.02421   -0.01618    0.02774
  5 Pd    0.05728   -0.00339    0.01906
  6 Pd   -0.04350    0.09717   -0.10534
  7 Au   -0.10845   -0.05474   -0.21388
  8 Pd    0.13654    0.05613    0.21535
  9 Pd    0.03001   -0.09092    0.10598
 10 Pd   -0.07534    0.04089    0.08382
 11 Au    0.01247   -0.04165   -0.00897
 12 Pd    0.06372   -0.01908    0.02728
 13 Pd    0.02825   -0.04626    0.02076
 14 Pd    0.02428   -0.05554    0.04738
 15 Au    0.02522   -0.01859    0.12769
 16 Au   -0.02583   -0.01452   -0.14592
 17 Pd   -0.02857   -0.03290   -0.05440
 18 Pd   -0.00489   -0.04120   -0.03884
 19 Pd    0.06072   -0.01667   -0.08263
 20 Au   -0.07429   -0.00540   -0.01791
 21 Au    0.09132   -0.05415    0.01923
 22 Au    0.09427    0.13460   -0.10991
 23 Pd   -0.08038   -0.10776   -0.08169
 24 Pd    0.00067    0.00358    0.09302
 25 Pd    0.00209   -0.03921    0.01549
 26 Pd    0.02848   -0.04197   -0.03319
 27 Pd    0.04923    0.02985    0.05040
 28 Pd   -0.00103    0.02554   -0.04271
 29 Pd    0.00121    0.00638   -0.02173
 30 Pd    0.03444    0.00528    0.00656
 31 Pd    0.04300   -0.03020    0.03274
 32 Pd   -0.02722   -0.01369    0.07624
 33 Pd   -0.01941    0.02937    0.07778
 34 Au   -0.05377    0.01318   -0.14367
 35 Pd   -0.00005    0.04258    0.01379
 36 Pd    0.07568    0.03454   -0.04805
 37 Pd    0.00141    0.01288   -0.16743
 38 Pd   -0.04007    0.00957    0.04108
 39 Pd    0.04476   -0.00529   -0.09050
 40 Pd   -0.04370    0.08270    0.03215
 41 Pd   -0.03075    0.02181    0.02489
 42 Pd   -0.01236    0.08892    0.08912
 43 Pd   -0.02537   -0.00755    0.01340
 44 Pd   -0.04864   -0.01989   -0.07894
 45 Pd   -0.02641    0.01583   -0.06578
 46 Pd   -0.03553   -0.04103   -0.09517
 47 Pd   -0.02446    0.02070   -0.04319
 48 Pd    0.06310   -0.00920   -0.03149
 49 Pd    0.05427   -0.03269   -0.03405
 50 Pd   -0.02334    0.05016    0.06099
 51 Pd   -0.08823   -0.01721    0.07096
 52 Pd   -0.10927    0.04194   -0.07778
 53 Pd   -0.01215   -0.07503   -0.08752
 54 Pd    0.07499    0.00607    0.00889
 55 Pd   -0.00223   -0.03054    0.02286
 56 Pd    0.01260    0.02859    0.06118
 57 Pd   -0.03702   -0.07596    0.05277
 58 Pd   -0.05398    0.05260    0.15457
 59 Au   -0.03588   -0.07116    0.19130
 60 Pd    0.00220    0.06289    0.04305
 61 Au   -0.03635    0.03683    0.21428
 62 Pd   -0.02072    0.04019   -0.00167
 63 Au    0.00918    0.00158    0.09280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702079   -0.009485    9.880063    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122354    2.476138    9.908021    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575618   -0.004976    9.972999    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984577    2.440884   10.011350    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364968    3.251342   12.311481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.997490    0.832413   12.329745    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556959    3.297600   12.350795    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130192    0.851052   12.344352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551133    1.644571   14.652606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940081    4.096642   14.622038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371715    1.618754   14.618092    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800014    4.078129   14.653394    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230569    4.915449   16.955589    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814581    2.440343   16.957198    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386426    4.911084   16.963478    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.960266    2.454383   17.012303    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549258    4.933024    9.935269    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951427    7.350641    9.981270    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382697    4.903042    9.990727    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810808    7.356112    9.955731    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.264818    8.189087   12.316884    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806525    5.695470   12.294128    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.348041    8.175082   12.309276    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.929473    5.711525   12.326491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378046    6.539752   14.657425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818231    9.010564   14.680964    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.240133    6.560433   14.660597    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646256    9.015295   14.646580    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379924    0.003901   16.939405    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620834    7.374500   16.936958    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536165   -0.013956   16.939951    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.817963    7.369065   16.945439    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.361641    0.000306   10.018177    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785465    2.471461   10.019402    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.835288    0.003292    9.934310    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268488    2.490495   10.003581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685809    3.305916   12.343453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.251198    0.860226   12.323657    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.228835    3.259641   12.313586    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786744    0.823304   12.325504    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208812    1.647984   14.631253    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652354    4.097507   14.631113    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702625    1.672988   14.656183    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114451    4.096216   14.623837    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527446    4.898891   16.936947    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102024    2.459459   16.930683    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689591    4.895918   16.928278    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281990    2.461083   16.936614    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.232945    4.904875    9.994543    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650947    7.365440    9.993504    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675220    4.934128   10.015336    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.093670    7.369569   10.017876    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.497979    8.178908   12.320516    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107208    5.735523   12.335774    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075357    8.190221   12.329409    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.665157    5.715690   12.323929    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041877    6.547158   14.617443    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443226    9.018964   14.609508    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522987    6.523885   14.609019    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942893    9.031299   14.650007    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718695    0.027591   16.959640    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.976781    7.359922   17.043767    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851833    0.038535   16.957904    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.097239    7.371485   17.011895    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:26:38  -187.860743  -2.23
iter:   2 18:29:24  -196.890653  -1.99  -2.16
iter:   3 18:32:11  -186.166627  -2.46  -1.83
iter:   4 18:34:58  -185.631871  -3.21  -2.48
iter:   5 18:37:45  -185.589772  -3.83  -2.83
iter:   6 18:40:31  -185.568832c -4.17  -2.98
iter:   7 18:43:16  -185.561050c -4.58  -3.11
iter:   8 18:46:03  -185.558375c -4.59  -3.23
iter:   9 18:48:49  -185.557007c -4.99  -3.34
iter:  10 18:51:36  -185.557235c -5.56  -3.45
iter:  11 18:54:23  -185.556099c -5.58  -3.46
iter:  12 18:57:08  -185.555599c -5.53  -3.62
iter:  13 18:59:56  -185.555377c -5.70  -3.74
iter:  14 19:02:44  -185.555418c -6.29  -3.84
iter:  15 19:05:30  -185.555208c -6.41  -3.94
iter:  16 19:08:17  -185.555918c -6.05  -3.92
iter:  17 19:11:03  -185.554909c -6.31  -3.80
iter:  18 19:13:50  -185.554892c -6.75  -4.17c
iter:  19 19:16:37  -185.554859c -7.09  -4.31c
iter:  20 19:19:22  -185.554920c -6.80  -4.40c
iter:  21 19:22:08  -185.554882c -7.43c -4.55c

Converged after 21 iterations.

Dipole moment: (-33.150888, 0.045050, 0.009066) |e|*Ang

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

Kinetic:       -329.575224
Potential:      +53.740987
External:        +0.000000
XC:             +96.588218
Entropy (-ST):   -3.569430
Local:           -4.524149
--------------------------
Free energy:   -187.339597
Extrapolated:  -185.554882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46176    1.46563
  0   478     -0.45020    1.41918
  0   479     -0.43005    1.33275
  0   480     -0.41959    1.28546

  1   477     -0.38158    1.10320
  1   478     -0.36799    1.03560
  1   479     -0.36161    1.00375
  1   480     -0.35421    0.96674


Fermi level: -0.36086

No gap

Forces in eV/Ang:
  0 Au    0.00684    0.00805   -0.12805
  1 Au    0.00419    0.00348   -0.08983
  2 Pd   -0.02463    0.01156    0.01096
  3 Pd   -0.03752    0.00484    0.01869
  4 Pd    0.01208    0.03401    0.06119
  5 Pd   -0.09365   -0.01824    0.05009
  6 Pd   -0.06915   -0.05574   -0.10449
  7 Au   -0.00733    0.01811   -0.07998
  8 Pd    0.00438   -0.00304   -0.01139
  9 Pd    0.04434   -0.02599    0.07681
 10 Pd   -0.00002    0.04189    0.07505
 11 Au   -0.02816    0.03398    0.01590
 12 Pd    0.01087   -0.01608    0.03466
 13 Pd   -0.01464    0.00265    0.04429
 14 Pd    0.01268   -0.03430    0.03822
 15 Au    0.02626    0.00938    0.14011
 16 Au   -0.03248   -0.02731   -0.11899
 17 Pd   -0.00321    0.02485   -0.01344
 18 Pd    0.00366   -0.00433   -0.01786
 19 Pd    0.03028   -0.00588   -0.00845
 20 Au   -0.05097    0.00875   -0.01600
 21 Au   -0.03655    0.06718    0.02212
 22 Au   -0.00575    0.02422   -0.03776
 23 Pd    0.03493    0.04276   -0.02628
 24 Pd   -0.03743    0.02143   -0.00495
 25 Pd   -0.03865    0.01943   -0.08901
 26 Pd   -0.02435   -0.03416   -0.06976
 27 Pd   -0.01796   -0.00405   -0.02785
 28 Pd    0.01272    0.00564    0.01608
 29 Pd    0.02748    0.00196    0.02258
 30 Pd    0.02204    0.01087    0.05852
 31 Pd   -0.00736   -0.02485    0.04879
 32 Pd   -0.00753   -0.01605    0.00962
 33 Pd    0.00729    0.01386    0.01516
 34 Au    0.01900   -0.00320   -0.10376
 35 Pd    0.03196   -0.02165   -0.00738
 36 Pd    0.07395   -0.06845   -0.07655
 37 Pd    0.04666   -0.08930   -0.08680
 38 Pd   -0.00788    0.01386    0.03975
 39 Pd    0.06406   -0.00771   -0.01864
 40 Pd   -0.01251   -0.03914   -0.03041
 41 Pd   -0.05401    0.02540   -0.02265
 42 Pd    0.00296   -0.06194   -0.08228
 43 Pd    0.01854    0.01067   -0.02666
 44 Pd   -0.01484    0.00740   -0.02250
 45 Pd    0.02218    0.01439    0.03072
 46 Pd   -0.00219    0.01314   -0.01826
 47 Pd   -0.03229    0.00753    0.03236
 48 Pd    0.01092    0.01334   -0.03852
 49 Pd   -0.00772    0.00165   -0.01447
 50 Pd    0.02704   -0.00486   -0.01059
 51 Pd   -0.01701   -0.01068   -0.00281
 52 Pd    0.09268    0.04181   -0.02251
 53 Pd    0.03658   -0.03169   -0.04763
 54 Pd   -0.05935   -0.01567    0.02726
 55 Pd   -0.04546    0.04177    0.02973
 56 Pd    0.03600    0.02862    0.05364
 57 Pd    0.03780   -0.02571    0.07595
 58 Pd    0.01446    0.06669    0.11262
 59 Au    0.00881   -0.04706    0.00643
 60 Pd   -0.00767    0.00218    0.05356
 61 Au   -0.01929    0.02017    0.13522
 62 Pd   -0.01006   -0.02613    0.02240
 63 Au    0.02130    0.00393    0.06801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.704384   -0.008875    9.845622    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123463    2.479458    9.882497    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.576812   -0.003471    9.971416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982544    2.439246   10.016344    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366249    3.252828   12.319720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.991145    0.831171   12.337902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548208    3.295870   12.336888    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126248    0.854253   12.329132    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557524    1.646736   14.660468    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945099    4.090233   14.634459    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368547    1.623758   14.629155    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797244    4.079393   14.656845    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235595    4.912804   16.961389    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815377    2.437525   16.964128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389698    4.904457   16.971142    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.964629    2.454645   17.040040    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.545082    4.930688    9.909296    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949375    7.350706    9.975978    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383465    4.899994    9.986270    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.818095    7.353352    9.947795    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.260200    8.189811   12.314233    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806062    5.698626   12.295580    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.348037    8.181463   12.299942    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.928454    5.711130   12.321142    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373401    6.541408   14.662206    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815392    9.011651   14.674474    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.240315    6.555294   14.653005    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646853    9.016278   14.645992    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381727    0.005865   16.938939    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623212    7.375185   16.937838    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539845   -0.013640   16.946641    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.820502    7.364584   16.952313    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358329   -0.002179   10.023709    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784753    2.475507   10.025799    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.833164    0.003647    9.910258    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271188    2.492216   10.003455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696365    3.301106   12.334450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254266    0.853055   12.307372    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227668    3.260230   12.319774    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795593    0.822516   12.320720    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205147    1.646827   14.628330    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646108    4.101657   14.628902    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702593    1.671397   14.650939    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115311    4.097351   14.620064    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522749    4.897710   16.930104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102199    2.462023   16.930476    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686927    4.894451   16.920625    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276908    2.463097   16.937941    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238168    4.905357    9.988074    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.653434    7.363898    9.989893    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675401    4.937015   10.017520    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085961    7.367384   10.021623    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.502105    8.184578   12.315250    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110171    5.729012   12.328346    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.072553    8.188363   12.334291    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662142    5.718271   12.329128    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045937    6.551267   14.624942    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.444208    9.013795   14.618823    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521408    6.531582   14.626525    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.941342    9.024700   14.659040    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719268    0.032550   16.968748    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.974680    7.362687   17.076752    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848678    0.040088   16.961337    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.098135    7.371981   17.029247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:26:08  -186.267236  -2.55
iter:   2 19:28:54  -186.702992  -2.70  -2.39
iter:   3 19:31:39  -186.538533c -2.97  -2.34
iter:   4 19:34:25  -185.610181  -3.70  -2.33
iter:   5 19:37:10  -185.601349  -4.52  -3.08
iter:   6 19:39:54  -185.595743c -4.58  -3.17
iter:   7 19:42:38  -185.592380c -4.97  -3.27
iter:   8 19:45:22  -185.591300c -5.03  -3.41
iter:   9 19:48:07  -185.591384c -5.57  -3.52
iter:  10 19:50:51  -185.593140c -5.60  -3.57
iter:  11 19:53:36  -185.591189c -5.67  -3.47
iter:  12 19:56:18  -185.590560c -5.90  -3.65
iter:  13 19:59:14  -185.590302c -5.97  -3.84
iter:  14 20:02:04  -185.590119c -6.47  -3.88
iter:  15 20:04:54  -185.590113c -6.72  -3.97
iter:  16 20:07:47  -185.590141c -6.51  -4.02c
iter:  17 20:10:37  -185.589935c -6.49  -3.90
iter:  18 20:13:30  -185.589773c -6.60  -4.15c
iter:  19 20:16:26  -185.589769c -7.16  -4.32c
iter:  20 20:19:17  -185.589721c -7.27  -4.39c
iter:  21 20:22:07  -185.589745c -7.41c -4.46c

Converged after 21 iterations.

Dipole moment: (-33.542476, -0.694301, 0.008710) |e|*Ang

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

Kinetic:       -335.725834
Potential:      +58.871346
External:        +0.000000
XC:             +97.568944
Entropy (-ST):   -3.560917
Local:           -4.523743
--------------------------
Free energy:   -187.370204
Extrapolated:  -185.589745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46542    1.46516
  0   478     -0.45367    1.41789
  0   479     -0.43547    1.34004
  0   480     -0.42378    1.28735

  1   477     -0.38296    1.09131
  1   478     -0.37057    1.02963
  1   479     -0.36477    1.00064
  1   480     -0.35714    0.96250


Fermi level: -0.36465

No gap

Forces in eV/Ang:
  0 Au    0.00141   -0.00891   -0.06715
  1 Au   -0.01130   -0.02845   -0.06938
  2 Pd   -0.03420    0.00549   -0.00537
  3 Pd   -0.02046    0.00958    0.01772
  4 Pd   -0.02456    0.01842    0.04629
  5 Pd   -0.03783    0.00497    0.04303
  6 Pd    0.01026   -0.02687   -0.03906
  7 Au    0.01184    0.00031   -0.03311
  8 Pd   -0.04693   -0.00690   -0.03771
  9 Pd   -0.01866    0.01770    0.00373
 10 Pd    0.03036   -0.00190    0.03826
 11 Au   -0.01182    0.03996    0.04174
 12 Pd   -0.01833    0.00423    0.02053
 13 Pd   -0.01094    0.01950    0.04147
 14 Pd   -0.00103    0.01968    0.03896
 15 Au   -0.00969    0.00441    0.09212
 16 Au    0.01429    0.00876   -0.05518
 17 Pd    0.00415    0.01583   -0.01384
 18 Pd   -0.00562    0.01554    0.00732
 19 Pd   -0.00543    0.00254    0.00035
 20 Au   -0.03330    0.01983   -0.01950
 21 Au   -0.06690    0.05031   -0.02077
 22 Au   -0.01772   -0.00663   -0.02846
 23 Pd    0.00327    0.03502    0.00812
 24 Pd   -0.04560    0.02666    0.01702
 25 Pd   -0.02340    0.02225   -0.02903
 26 Pd   -0.04351    0.02226    0.01080
 27 Pd   -0.04509   -0.01691   -0.01100
 28 Pd    0.00164   -0.00978    0.04372
 29 Pd    0.00788    0.00150    0.01320
 30 Pd   -0.00198   -0.00095    0.02390
 31 Pd   -0.01607   -0.00541   -0.00306
 32 Pd    0.00970    0.00181    0.01312
 33 Pd    0.01691   -0.00495    0.00298
 34 Au    0.02005   -0.00520   -0.05463
 35 Pd    0.02082   -0.02852   -0.01514
 36 Pd   -0.01652   -0.04014   -0.04103
 37 Pd    0.03005   -0.06554   -0.04403
 38 Pd    0.03652    0.01564    0.00534
 39 Pd   -0.00193   -0.02893    0.02092
 40 Pd    0.02348   -0.06250   -0.02876
 41 Pd    0.00321   -0.02855   -0.03956
 42 Pd   -0.01380   -0.06165   -0.07406
 43 Pd    0.01809    0.00018   -0.05584
 44 Pd    0.01376    0.00902    0.02596
 45 Pd    0.02138   -0.00134    0.02225
 46 Pd    0.01019    0.02172    0.01029
 47 Pd   -0.00629   -0.01157    0.00707
 48 Pd   -0.01391    0.01024    0.00211
 49 Pd   -0.03170    0.01123    0.00038
 50 Pd    0.01355   -0.02455   -0.03135
 51 Pd    0.03047    0.00713   -0.01221
 52 Pd    0.06065    0.00527    0.00529
 53 Pd    0.06040    0.03286    0.01791
 54 Pd   -0.02818   -0.00715    0.03869
 55 Pd   -0.00225    0.01180   -0.00250
 56 Pd    0.04007    0.00795    0.01401
 57 Pd    0.03174    0.01534    0.02049
 58 Pd    0.04010    0.01774    0.01303
 59 Au    0.03554   -0.00367   -0.02230
 60 Pd    0.00149   -0.01610    0.01262
 61 Au    0.02431   -0.00565    0.05811
 62 Pd    0.01030   -0.02694    0.03244
 63 Au    0.00767    0.00104    0.06185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706591   -0.009976    9.813833    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122521    2.477787    9.855508    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574031   -0.001881    9.968736    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979902    2.438996   10.022436    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363224    3.254853   12.330183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.986245    0.831855   12.348154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546182    3.294793   12.324264    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.123798    0.854695   12.313503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556870    1.648277   14.664339    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944172    4.088160   14.641895    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369732    1.625704   14.640669    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795031    4.084133   14.664744    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236832    4.912043   16.967415    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815396    2.437669   16.973598    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391624    4.903542   16.981468    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.965368    2.454750   17.069036    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.545448    4.931422    9.885911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948256    7.351482    9.969890    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382871    4.899779    9.984482    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.821926    7.351835    9.941365    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.252919    8.192865   12.309831    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798715    5.704526   12.292713    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.347233    8.186073   12.288969    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.925265    5.712415   12.318491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364923    6.545733   14.669951    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811641    9.014245   14.669882    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235345    6.556022   14.652061    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642000    9.015056   14.646048    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382614    0.005894   16.943870    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624823    7.375907   16.939065    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541660   -0.013969   16.952347    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.820849    7.361288   16.954899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357425   -0.003111   10.030410    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786199    2.477393   10.031304    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.832993    0.003466    9.887616    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274787    2.490729   10.001616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699009    3.295355   12.324612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258899    0.842346   12.290467    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232142    3.262582   12.323742    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799218    0.817781   12.319924    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206058    1.639650   14.623854    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644246    4.099327   14.622770    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700095    1.665196   14.641261    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117395    4.097535   14.610341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521478    4.897609   16.929060    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104140    2.463194   16.931209    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686152    4.895476   16.916138    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273505    2.462714   16.937708    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240207    4.906496    9.985176    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.651558    7.363924    9.987543    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675976    4.936308   10.015739    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.084609    7.367170   10.023677    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.508131    8.188103   12.312119    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119618    5.729741   12.326649    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070312    8.186814   12.342497    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661757    5.719418   12.331345    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053466    6.554503   14.630863    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447400    9.012455   14.625822    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524897    6.537471   14.638097    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.944724    9.020509   14.664851    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720273    0.034463   16.975235    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977220    7.363441   17.105840    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848203    0.038889   16.967627    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.099126    7.372329   17.049152    ( 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 20:26:16  -186.095846  -2.63
iter:   2 20:29:41  -186.143981  -2.85  -2.44
iter:   3 20:32:32  -186.220984c -3.24  -2.53
iter:   4 20:35:17  -185.630860  -3.79  -2.40
iter:   5 20:38:01  -185.617379  -4.68  -3.03
iter:   6 20:40:45  -185.611470c -4.62  -3.21
iter:   7 20:43:28  -185.609893c -4.94  -3.36
iter:   8 20:46:10  -185.609260c -5.43  -3.48
iter:   9 20:48:39  -185.608872c -5.82  -3.55
iter:  10 20:51:14  -185.612904c -5.43  -3.60
iter:  11 20:53:47  -185.608812c -5.57  -3.44
iter:  12 20:56:30  -185.608298c -6.06  -3.74
iter:  13 20:59:12  -185.608254c -6.53  -3.90
iter:  14 21:01:53  -185.608134c -6.64  -3.95
iter:  15 21:04:35  -185.607984c -6.45  -4.04c
iter:  16 21:07:17  -185.608131c -6.52  -4.07c
iter:  17 21:09:58  -185.607870c -6.95  -4.06c
iter:  18 21:12:33  -185.607812c -7.14  -4.27c
iter:  19 21:15:11  -185.607832c -7.31  -4.36c
iter:  20 21:17:55  -185.607776c -7.15  -4.42c
iter:  21 21:20:39  -185.607763c -7.37  -4.52c
iter:  22 21:23:31  -185.607817c -7.71c -4.60c

Converged after 22 iterations.

Dipole moment: (-34.277759, -1.002717, 0.007933) |e|*Ang

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

Kinetic:       -340.483358
Potential:      +62.746978
External:        +0.000000
XC:             +98.452767
Entropy (-ST):   -3.552314
Local:           -4.548048
--------------------------
Free energy:   -187.383974
Extrapolated:  -185.607817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46761    1.46177
  0   478     -0.45613    1.41545
  0   479     -0.43942    1.34399
  0   480     -0.42702    1.28821

  1   477     -0.38524    1.08750
  1   478     -0.37210    1.02202
  1   479     -0.36743    0.99865
  1   480     -0.35899    0.95650


Fermi level: -0.36770

No gap

Forces in eV/Ang:
  0 Au   -0.01119   -0.02091   -0.02887
  1 Au   -0.00426   -0.01077   -0.03370
  2 Pd   -0.02002    0.00125   -0.01450
  3 Pd   -0.00418    0.01243    0.01477
  4 Pd    0.00278    0.00104    0.02373
  5 Pd   -0.00075    0.00951    0.01829
  6 Pd    0.01607   -0.01776   -0.00264
  7 Au    0.02413    0.01660   -0.00034
  8 Pd   -0.05434   -0.00126   -0.04015
  9 Pd   -0.03483    0.02317   -0.00994
 10 Pd    0.02801   -0.01625    0.03165
 11 Au    0.00745    0.01798    0.01829
 12 Pd   -0.01735    0.00990   -0.00489
 13 Pd   -0.00898    0.02001    0.01367
 14 Pd   -0.01761    0.02676    0.03325
 15 Au   -0.01460    0.00147    0.01448
 16 Au    0.00686    0.00351    0.00183
 17 Pd    0.01050    0.01468   -0.01975
 18 Pd   -0.00967    0.01242    0.02058
 19 Pd   -0.03164    0.01121   -0.00636
 20 Au    0.00970   -0.00200   -0.00730
 21 Au   -0.03712    0.00330    0.00893
 22 Au   -0.02131   -0.03005   -0.00251
 23 Pd    0.00282    0.03009    0.01930
 24 Pd   -0.02105    0.00627   -0.00290
 25 Pd   -0.00759    0.02062    0.00130
 26 Pd   -0.02068    0.02475    0.02033
 27 Pd   -0.02848   -0.01325    0.01367
 28 Pd   -0.00995   -0.01229    0.04217
 29 Pd   -0.00170   -0.00310    0.00231
 30 Pd   -0.01492   -0.00292   -0.00246
 31 Pd   -0.01445    0.01924   -0.01428
 32 Pd    0.01009    0.00659    0.02804
 33 Pd    0.01642   -0.01132    0.02074
 34 Au    0.01634   -0.00314   -0.00572
 35 Pd   -0.00086   -0.02921   -0.03101
 36 Pd   -0.02375   -0.00634   -0.02599
 37 Pd   -0.00575   -0.02349   -0.01116
 38 Pd    0.00618    0.00210   -0.01413
 39 Pd   -0.02498   -0.00598    0.02696
 40 Pd    0.01685   -0.03014   -0.00769
 41 Pd    0.03265   -0.02135   -0.00325
 42 Pd    0.00031   -0.02807   -0.04070
 43 Pd    0.00021   -0.01285   -0.03235
 44 Pd    0.02339    0.00793    0.04175
 45 Pd    0.00305   -0.00568   -0.01252
 46 Pd    0.01433    0.00989   -0.00119
 47 Pd    0.01591   -0.01437   -0.02947
 48 Pd   -0.02397    0.00112    0.03585
 49 Pd   -0.02105    0.01121    0.03046
 50 Pd    0.02432   -0.02038   -0.02142
 51 Pd    0.03679    0.01183   -0.00339
 52 Pd    0.02410   -0.00584    0.01977
 53 Pd    0.01520    0.04040    0.01712
 54 Pd   -0.01726   -0.01010    0.01486
 55 Pd    0.01988    0.01661   -0.01324
 56 Pd    0.00970   -0.01666   -0.00012
 57 Pd    0.01656    0.02129    0.01263
 58 Pd    0.02926   -0.00481   -0.01656
 59 Au    0.02258    0.01351   -0.03264
 60 Pd    0.00596   -0.02260   -0.01442
 61 Au    0.01855   -0.00405    0.00393
 62 Pd    0.02229   -0.02697    0.02191
 63 Au    0.01379    0.00263    0.02593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706189   -0.012735    9.799020    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121985    2.476512    9.842102    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570922   -0.001063    9.966161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978508    2.440363   10.026505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363446    3.255590   12.336605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984807    0.833004   12.353556    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546503    3.292856   12.318652    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124963    0.856478   12.306399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551379    1.649152   14.662557    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940259    4.089288   14.644444    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372696    1.624983   14.649291    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795408    4.087347   14.668877    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235763    4.912760   16.968780    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814410    2.439775   16.978176    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.390147    4.905769   16.989129    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.964222    2.454827   17.080321    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.545705    4.931521    9.877961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949003    7.353451    9.965102    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381434    4.900783    9.986126    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819668    7.352725    9.937972    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.251111    8.193254   12.307519    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.793053    5.706238   12.293841    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.345430    8.185117   12.284441    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.924310    5.715743   12.319106    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359934    6.547761   14.672357    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809427    9.017232   14.668269    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231661    6.558504   14.653307    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637654    9.013392   14.648240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381604    0.004671   16.950128    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625270    7.375750   16.939598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540768   -0.014226   16.953972    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.819487    7.362479   16.954544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358130   -0.002797   10.036683    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788513    2.476831   10.036442    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.834637    0.003150    9.879020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275789    2.486843    9.997192    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698282    3.292986   12.317559    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259652    0.836126   12.282204    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233249    3.263638   12.323697    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797991    0.815846   12.321915    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207754    1.634807   14.621984    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647169    4.096593   14.621147    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699491    1.660645   14.634069    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117725    4.095880   14.603887    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523506    4.898464   16.933086    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104850    2.463061   16.929156    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687399    4.896606   16.913548    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274219    2.461085   16.933518    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238408    4.906913    9.988489    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649004    7.365003    9.990499    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679348    4.934063   10.013214    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.087848    7.368347   10.024577    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.512203    8.189111   12.312796    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123857    5.733895   12.326836    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067860    8.185042   12.346611    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663767    5.721954   12.330694    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056905    6.553667   14.633528    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450213    9.013689   14.630564    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528962    6.539541   14.641692    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948052    9.019931   14.664355    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721216    0.032715   16.975860    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979499    7.363794   17.116853    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850683    0.035275   16.972090    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.101549    7.372820   17.058772    ( 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 21:27:44  -185.848589  -3.09
iter:   2 21:30:35  -187.477714  -2.94  -2.63
iter:   3 21:33:30  -185.676717  -3.28  -2.20
iter:   4 21:36:30  -185.620107  -4.23  -2.98
iter:   5 21:39:29  -185.617319c -4.85  -3.35
iter:   6 21:42:29  -185.615121c -5.15  -3.46
iter:   7 21:45:23  -185.614377c -5.36  -3.57
iter:   8 21:48:23  -185.614132c -5.83  -3.70
iter:   9 21:51:29  -185.614282c -6.19  -3.76
iter:  10 21:54:28  -185.613820c -6.10  -3.78
iter:  11 21:57:29  -185.613912c -6.12  -3.88
iter:  12 22:00:13  -185.613691c -6.63  -4.13c
iter:  13 22:02:54  -185.613713c -6.92  -4.20c
iter:  14 22:05:39  -185.613721c -7.03  -4.24c
iter:  15 22:08:23  -185.613781c -7.02  -4.29c
iter:  16 22:11:11  -185.613586c -7.13  -4.24c
iter:  17 22:14:02  -185.613628c -7.38  -4.44c
iter:  18 22:16:48  -185.613586c -7.61c -4.57c

Converged after 18 iterations.

Dipole moment: (-34.410433, -0.586834, 0.008464) |e|*Ang

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

Kinetic:       -343.102483
Potential:      +64.949421
External:        +0.000000
XC:             +98.860045
Entropy (-ST):   -3.549290
Local:           -4.545924
--------------------------
Free energy:   -187.388231
Extrapolated:  -185.613586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46941    1.46191
  0   478     -0.45748    1.41368
  0   479     -0.44133    1.34461
  0   480     -0.42905    1.28942

  1   477     -0.38725    1.08867
  1   478     -0.37351    1.02021
  1   479     -0.36871    0.99619
  1   480     -0.36065    0.95592


Fermi level: -0.36947

No gap

Forces in eV/Ang:
  0 Au   -0.00324   -0.00699    0.00236
  1 Au   -0.00175   -0.00666   -0.00696
  2 Pd    0.00354    0.00109   -0.01535
  3 Pd    0.01565    0.00521    0.00649
  4 Pd    0.00359   -0.00927    0.01729
  5 Pd    0.02012    0.00278    0.01183
  6 Pd    0.01289    0.01523    0.00929
  7 Au    0.00291   -0.00218   -0.00704
  8 Pd   -0.00883    0.00366   -0.02066
  9 Pd   -0.01816    0.00005   -0.00801
 10 Pd   -0.00364   -0.00802    0.01676
 11 Au    0.00847   -0.00770    0.00600
 12 Pd   -0.00030    0.00743   -0.00806
 13 Pd    0.00422    0.00567   -0.00507
 14 Pd   -0.01636    0.01747    0.00716
 15 Au   -0.01668   -0.00322   -0.03541
 16 Au    0.00739    0.00514    0.03375
 17 Pd   -0.00067   -0.00394   -0.01404
 18 Pd   -0.00688   -0.00331    0.01870
 19 Pd   -0.02231   -0.00044   -0.00554
 20 Au    0.00428   -0.00187    0.01205
 21 Au    0.00892   -0.01140    0.01896
 22 Au    0.00762   -0.00460    0.00288
 23 Pd   -0.01266   -0.00507    0.00736
 24 Pd    0.00242   -0.00808    0.00170
 25 Pd    0.00571    0.00477   -0.01012
 26 Pd    0.00492    0.00823    0.00289
 27 Pd    0.00357    0.00163    0.01290
 28 Pd   -0.01013   -0.00925    0.02250
 29 Pd    0.00109   -0.01048    0.00117
 30 Pd   -0.01326    0.00606   -0.01061
 31 Pd   -0.00680    0.01995   -0.01263
 32 Pd    0.00568    0.00763    0.01808
 33 Pd   -0.00218   -0.01067    0.01191
 34 Au   -0.00921   -0.00121    0.01942
 35 Pd   -0.01047   -0.00991   -0.02525
 36 Pd   -0.02039    0.01484   -0.01891
 37 Pd   -0.01541    0.01175   -0.00182
 38 Pd    0.00455   -0.00292   -0.00065
 39 Pd   -0.01947   -0.00232    0.02738
 40 Pd    0.00524    0.00795    0.00047
 41 Pd    0.01936   -0.00378   -0.00929
 42 Pd    0.00000    0.00265   -0.02493
 43 Pd   -0.00199   -0.00088   -0.00932
 44 Pd    0.00798    0.00159    0.02173
 45 Pd   -0.00765   -0.00136   -0.02120
 46 Pd    0.01474   -0.00130    0.00101
 47 Pd    0.01926   -0.00905   -0.02920
 48 Pd   -0.01313   -0.00174    0.03652
 49 Pd    0.00283    0.00142    0.01771
 50 Pd    0.00809   -0.00166   -0.00792
 51 Pd    0.01563    0.01300    0.00330
 52 Pd   -0.01926    0.00101    0.01279
 53 Pd   -0.00788    0.01342    0.00760
 54 Pd    0.00783    0.00496    0.01284
 55 Pd    0.01160   -0.00628   -0.00046
 56 Pd   -0.00112   -0.01119   -0.00356
 57 Pd   -0.00710    0.00122    0.00714
 58 Pd   -0.00337   -0.01221   -0.00847
 59 Au    0.00108    0.01149   -0.01719
 60 Pd    0.00315   -0.00851   -0.01510
 61 Au    0.00847    0.00086   -0.02378
 62 Pd    0.02007   -0.00600    0.00358
 63 Au    0.00485   -0.00439   -0.00675

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.383    56.383   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    294.005   294.005   1.2% |
Hamiltonian:                                37.137     0.162   0.0% |
 Atomic:                                     9.101     7.103   0.0% |
  XC Correction:                             1.997     1.997   0.0% |
 Calculate atomic Hamiltonians:             21.205    21.205   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.583     6.583   0.0% |
LCAO initialization:                       200.584     0.383   0.0% |
 LCAO eigensolver:                           8.570     0.003   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.082     0.082   0.0% |
  Distribute overlap matrix:                 0.145     0.145   0.0% |
  Orbital Layouts:                           0.945     0.945   0.0% |
  Potential matrix:                          7.226     7.226   0.0% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             189.552   189.552   0.8% |
 Set positions (LCAO WFS):                   2.079     0.530   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.128     1.128   0.0% |
  ST tci:                                    0.339     0.339   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.093     0.093   0.0% |
SCF-cycle:                               24445.059   270.015   1.1% |
 Davidson:                               21730.945  3952.569  15.7% |-----|
  Apply H:                                1885.400  1850.826   7.4% |--|
   HMM T:                                   34.573    34.573   0.1% |
  Subspace diag:                          3440.947     0.054   0.0% |
   calc_h_matrix:                         2452.985   626.350   2.5% ||
    Apply H:                              1826.636  1790.660   7.1% |--|
     HMM T:                                 35.976    35.976   0.1% |
   diagonalize:                             73.686    73.686   0.3% |
   rotate_psi:                             914.221   914.221   3.6% ||
  calc. matrices:                         7683.262  3931.049  15.6% |-----|
   Apply H:                               3752.212  3681.772  14.7% |-----|
    HMM T:                                  70.440    70.440   0.3% |
  diagonalize:                            3243.757  3243.757  12.9% |----|
  rotate_psi:                             1525.011  1525.011   6.1% |-|
 Density:                                 1594.047     0.012   0.0% |
  Atomic density matrices:                   4.201     4.201   0.0% |
  Mix:                                     628.497   628.497   2.5% ||
  Multipole moments:                         0.253     0.253   0.0% |
  Pseudo density:                          961.085   961.076   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              780.562     4.398   0.0% |
  Atomic:                                  129.217    79.453   0.3% |
   XC Correction:                           49.763    49.763   0.2% |
  Calculate atomic Hamiltonians:           481.354   481.354   1.9% ||
  Communicate:                               0.156     0.156   0.0% |
  Poisson:                                   2.007     2.007   0.0% |
  XC 3D grid:                              163.431   163.431   0.7% |
 Orthonormalize:                            69.490     0.004   0.0% |
  calc_s_matrix:                            12.654    12.654   0.1% |
  inverse-cholesky:                          0.979     0.979   0.0% |
  projections:                              37.594    37.594   0.1% |
  rotate_psi_s:                             18.259    18.259   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.904    91.904   0.4% |
-------------------------------------------------------------------
Total:                                             25125.955 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:17:50 2023
