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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 13:18:48 2023
Arch:   x86_64
Pid:    38291
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -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: 252.16 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     Au               
                 Pd     Pd    AAu    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Au            
       Pd     Pd    APd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PPd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    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 Au    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 Au    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 Au     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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 Au    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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    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 13:26:56  -240.475195
iter:   2 13:30:02  -224.460436  -1.31  -1.20
iter:   3 13:33:05  -238.126274  -1.32  -1.26
iter:   4 13:36:14  -211.902292  -1.13  -1.25
iter:   5 13:39:23  -201.812547  -0.78  -1.39
iter:   6 13:42:27  -193.419903  -1.86  -1.71
iter:   7 13:45:33  -188.332176  -2.01  -1.79
iter:   8 13:48:39  -187.048924  -2.38  -1.85
iter:   9 13:51:45  -186.049468  -2.08  -1.94
iter:  10 13:54:51  -186.148271  -2.66  -2.11
iter:  11 13:57:58  -187.077677  -2.94  -2.17
iter:  12 14:01:06  -185.770740  -3.07  -2.12
iter:  13 14:04:16  -185.503474  -3.18  -2.28
iter:  14 14:07:27  -185.411345c -3.20  -2.45
iter:  15 14:10:31  -185.338291c -3.64  -2.57
iter:  16 14:13:36  -185.330941c -4.11  -2.71
iter:  17 14:16:39  -185.453215c -3.94  -2.78
iter:  18 14:19:44  -185.303082c -4.04  -2.66
iter:  19 14:22:54  -185.290818c -4.07  -2.97
iter:  20 14:26:02  -185.287207c -4.75  -3.15
iter:  21 14:29:52  -185.285834c -5.16  -3.24
iter:  22 14:33:00  -185.284935c -5.38  -3.28
iter:  23 14:36:08  -185.296507c -4.98  -3.34
iter:  24 14:39:16  -185.284462c -5.31  -3.22
iter:  25 14:42:21  -185.284218c -5.89  -3.47
iter:  26 14:45:27  -185.284493c -5.75  -3.56
iter:  27 14:48:33  -185.284489c -5.99  -3.67
iter:  28 14:51:40  -185.284104c -6.10  -3.71
iter:  29 14:54:45  -185.284692c -6.32  -3.85
iter:  30 14:57:56  -185.283970c -6.38  -3.84
iter:  31 15:01:06  -185.284000c -6.46  -3.89
iter:  32 15:04:18  -185.283937c -6.37  -4.07c
iter:  33 15:07:27  -185.283900c -6.72  -4.25c
iter:  34 15:10:39  -185.283749c -7.05  -4.34c
iter:  35 15:13:46  -185.283833c -7.43c -4.40c

Converged after 35 iterations.

Dipole moment: (-29.391272, 2.388301, -0.008352) |e|*Ang

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

Kinetic:       -310.972502
Potential:      +38.152616
External:        +0.000000
XC:             +93.750588
Entropy (-ST):   -3.552154
Local:           -4.438458
--------------------------
Free energy:   -187.059910
Extrapolated:  -185.283833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45154    1.44742
  0   478     -0.44055    1.40240
  0   479     -0.42805    1.34872
  0   480     -0.41296    1.28081

  1   477     -0.38145    1.13028
  1   478     -0.37282    1.08761
  1   479     -0.35424    0.99497
  1   480     -0.34206    0.93414


Fermi level: -0.35525

No gap

Forces in eV/Ang:
  0 Pd   -0.14359   -0.03544    0.10757
  1 Pd    0.02848    0.06244   -0.02425
  2 Au   -0.08237    0.17762   -0.42414
  3 Pd   -0.05725    0.10149    0.06167
  4 Pd   -0.11750    0.06659    0.21685
  5 Pd    0.06295    0.10519    0.22205
  6 Pd    0.28837   -0.00344   -0.10594
  7 Pd    0.09464   -0.15472    0.01620
  8 Pd    0.27820   -0.14800   -0.05489
  9 Pd    0.02377   -0.04602   -0.23348
 10 Pd   -0.20887    0.04772   -0.24267
 11 Pd    0.12031    0.07784   -0.38601
 12 Pd    0.12069   -0.00481   -0.02637
 13 Au    0.10320   -0.16170    0.43244
 14 Au   -0.12098    0.18634    0.42441
 15 Pd   -0.19134   -0.14652   -0.07329
 16 Pd    0.04213   -0.00705    0.12651
 17 Pd    0.02908    0.00053    0.14056
 18 Pd   -0.04810    0.12122    0.11172
 19 Pd   -0.20484   -0.13803    0.07436
 20 Pd   -0.14594   -0.05066    0.35975
 21 Pd   -0.02896    0.01481    0.07229
 22 Pd    0.04419   -0.08732   -0.10461
 23 Pd    0.01726   -0.00382    0.01837
 24 Pd    0.08194   -0.03015   -0.24799
 25 Pd    0.22125   -0.13467   -0.05763
 26 Pd   -0.27047   -0.04365   -0.23548
 27 Pd   -0.28693    0.29025   -0.25527
 28 Pd   -0.14360    0.19097    0.12160
 29 Au   -0.34373    0.04993    0.64149
 30 Pd   -0.03759    0.09808   -0.10323
 31 Pd   -0.03293    0.11009   -0.06852
 32 Pd    0.14051    0.02433    0.02872
 33 Au   -0.00031    0.00722   -0.41241
 34 Pd    0.04656   -0.12385    0.09516
 35 Pd    0.05021   -0.04151   -0.03453
 36 Au   -0.12504    0.05502   -0.42347
 37 Pd   -0.13546   -0.12005   -0.27740
 38 Pd   -0.07967    0.07506    0.17483
 39 Pd   -0.01188   -0.01146    0.04840
 40 Pd   -0.09240    0.22949   -0.17845
 41 Pd   -0.40298    0.03588    0.08024
 42 Au   -0.00541   -0.13475    0.21398
 43 Au    0.35001    0.03189    0.18866
 44 Pd    0.04363   -0.06274    0.07895
 45 Pd    0.09273   -0.04466    0.12266
 46 Pd   -0.09152   -0.24678    0.21598
 47 Pd    0.02209    0.07240    0.05393
 48 Pd   -0.04949    0.01521    0.04670
 49 Au    0.10146   -0.17956   -0.43689
 50 Pd    0.05977   -0.00010   -0.02750
 51 Pd    0.12061    0.01335    0.10103
 52 Pd    0.03835   -0.08642   -0.27483
 53 Pd    0.19813    0.16004   -0.27368
 54 Pd    0.06118    0.08585   -0.06042
 55 Pd   -0.18445   -0.01313    0.03313
 56 Au   -0.24413   -0.18036   -0.43701
 57 Au   -0.08716    0.37764   -0.24780
 58 Pd    0.35854   -0.20454   -0.23581
 59 Au    0.14658   -0.18337   -0.01860
 60 Pd    0.08450   -0.07075    0.13676
 61 Pd    0.07690   -0.00782    0.08341
 62 Pd    0.09881    0.08845    0.20812
 63 Au    0.31477   -0.06430    0.84634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687912   -0.003544   10.010757    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123884    2.463616    9.997575    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531563    0.017762    9.957586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952840    2.467521   10.006167    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365579    3.283155   12.338517    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964860    0.829643   12.339038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568638    3.276152   12.306239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130500    0.803652   12.318453    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567621    1.623449   14.628176    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960942    4.091018   14.610317    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356443    1.643020   14.609398    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808125    4.103404   14.595064    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226927    4.914263   16.947861    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806414    2.441202   16.993741    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365232    4.933378   16.992939    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939431    2.442720   16.943169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544014    4.914039   10.012651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961473    7.372169   10.014056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372520    4.926866   10.011172    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775610    7.358313   10.007436    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200264    8.186174   12.352807    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793198    5.735349   12.324061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381748    8.182508   12.306371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960291    5.733486   12.318670    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385524    6.549977   14.608866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818219    8.996897   14.627902    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.187811    6.548627   14.610117    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.604930    9.039389   14.608138    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362969    0.019097   16.962658    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.599250    7.377109   17.014646    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536042    0.009808   16.940175    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792800    7.383125   16.943646    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391380    0.002433   10.002872    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796063    2.458094    9.958759    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869399   -0.012385   10.009516    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288528    2.453221    9.996547    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.689767    3.281998   12.274486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269961    0.807119   12.289093    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206891    3.284002   12.334316    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794906    0.817978   12.321673    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205619    1.661197   14.615820    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.593324    4.099208   14.641689    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701731    1.624773   14.655064    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.156037    4.098810   14.652532    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544163    4.908470   16.958393    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130309    2.452906   16.962763    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693120    4.890066   16.972095    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285717    2.464612   16.955891    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209910    4.916265   10.004670    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643768    7.354160    9.956311    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708249    4.914734    9.997250    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133097    7.373451   10.010103    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543636    8.182598   12.289349    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140849    5.749872   12.289465    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058505    8.199826   12.310791    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615177    5.732555   12.320145    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.027974    6.534956   14.589965    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462435    9.048128   14.608885    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.575655    6.532538   14.610084    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973223    8.992027   14.631805    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710722   -0.007075   16.964174    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966255    7.371334   16.958839    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874624    0.008845   16.971310    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152513    7.365686   17.035131    ( 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 15:18:22  -197.349758  -1.47
iter:   2 15:21:31  -226.142983  -1.30  -1.81
iter:   3 15:24:39  -189.321852  -1.87  -1.56
iter:   4 15:27:49  -186.416263  -2.48  -2.11
iter:   5 15:31:00  -185.908122  -2.98  -2.38
iter:   6 15:34:12  -185.756240  -3.09  -2.51
iter:   7 15:37:24  -185.689060c -3.68  -2.58
iter:   8 15:40:36  -185.647767c -3.66  -2.67
iter:   9 15:43:44  -185.624621c -3.77  -2.76
iter:  10 15:46:52  -185.593105c -4.31  -2.86
iter:  11 15:50:00  -185.591155c -4.77  -3.04
iter:  12 15:53:16  -185.586408c -4.89  -3.08
iter:  13 15:56:33  -185.589971c -4.81  -3.16
iter:  14 15:59:49  -185.584635c -4.88  -3.19
iter:  15 16:02:58  -185.585494c -5.19  -3.26
iter:  16 16:06:06  -185.582958c -5.22  -3.32
iter:  17 16:09:12  -185.582077c -5.64  -3.37
iter:  18 16:12:22  -185.582130c -5.63  -3.49
iter:  19 16:15:30  -185.581684c -5.63  -3.48
iter:  20 16:18:39  -185.581360c -5.84  -3.64
iter:  21 16:21:49  -185.581516c -5.71  -3.61
iter:  22 16:24:57  -185.580719c -6.04  -3.75
iter:  23 16:28:03  -185.581067c -6.05  -3.82
iter:  24 16:31:12  -185.580715c -6.47  -3.91
iter:  25 16:34:22  -185.580947c -6.66  -4.00
iter:  26 16:37:28  -185.580729c -6.78  -4.01c
iter:  27 16:40:33  -185.581038c -6.77  -4.08c
iter:  28 16:43:38  -185.580780c -6.77  -4.11c
iter:  29 16:46:46  -185.581009c -6.99  -4.17c
iter:  30 16:49:56  -185.580861c -7.25  -4.26c
iter:  31 16:53:06  -185.580977c -7.64c -4.34c

Converged after 31 iterations.

Dipole moment: (-23.514126, 0.776471, -0.019708) |e|*Ang

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

Kinetic:       -325.794832
Potential:      +50.656936
External:        +0.000000
XC:             +95.778800
Entropy (-ST):   -3.564101
Local:           -4.439830
--------------------------
Free energy:   -187.363028
Extrapolated:  -185.580977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45158    1.42138
  0   478     -0.44541    1.39569
  0   479     -0.43296    1.34193
  0   480     -0.41742    1.27157

  1   477     -0.38564    1.11912
  1   478     -0.37869    1.08471
  1   479     -0.36422    1.01257
  1   480     -0.34950    0.93908


Fermi level: -0.36170

No gap

Forces in eV/Ang:
  0 Pd   -0.03501   -0.01868    0.04015
  1 Pd    0.03432    0.01865   -0.03438
  2 Au    0.02578   -0.04461   -0.14706
  3 Pd    0.03812    0.03795    0.04500
  4 Pd    0.06662    0.01461   -0.08120
  5 Pd   -0.00829   -0.01367   -0.15028
  6 Pd   -0.02327   -0.01691   -0.01144
  7 Pd    0.02391   -0.00714    0.01429
  8 Pd   -0.04711    0.03451   -0.04870
  9 Pd    0.16141   -0.00689    0.04779
 10 Pd    0.02423    0.14408    0.06070
 11 Pd   -0.13118    0.00137    0.09898
 12 Pd   -0.05733   -0.00089   -0.03769
 13 Au   -0.04524    0.04795    0.12820
 14 Au    0.02999   -0.03675    0.11586
 15 Pd   -0.03073    0.00287   -0.06741
 16 Pd    0.04328    0.00700    0.02596
 17 Pd    0.00971   -0.03048    0.02964
 18 Pd   -0.03008    0.01696    0.10914
 19 Pd   -0.00253   -0.01858    0.07424
 20 Pd    0.03125    0.00031   -0.15754
 21 Pd   -0.05837   -0.01281   -0.08586
 22 Pd    0.00527   -0.02096   -0.02376
 23 Pd    0.06874    0.00321   -0.04711
 24 Pd    0.05281   -0.09404   -0.02856
 25 Pd   -0.02140   -0.01443    0.02046
 26 Pd   -0.03954    0.02272    0.07496
 27 Pd    0.02143   -0.09958    0.05001
 28 Pd   -0.05836   -0.02496   -0.02547
 29 Au    0.05243    0.02214    0.15778
 30 Pd   -0.04563    0.04431   -0.03469
 31 Pd   -0.05900    0.03973   -0.06798
 32 Pd    0.01560    0.01161    0.04390
 33 Au   -0.00275    0.02859   -0.14940
 34 Pd   -0.01611   -0.03784   -0.01923
 35 Pd   -0.05664   -0.02214   -0.09152
 36 Au    0.07240   -0.00744    0.15377
 37 Pd   -0.01652   -0.03461    0.00226
 38 Pd   -0.09640   -0.02743   -0.11810
 39 Pd   -0.00612    0.12728   -0.15491
 40 Pd   -0.02299    0.04276   -0.00406
 41 Pd    0.04378   -0.04300    0.00869
 42 Au    0.04486    0.06637   -0.06786
 43 Au   -0.07171   -0.09058   -0.08526
 44 Pd    0.04716   -0.02783    0.08052
 45 Pd    0.04208   -0.04601    0.08034
 46 Pd   -0.02123   -0.00157    0.03608
 47 Pd    0.02161   -0.00144    0.04648
 48 Pd   -0.03351   -0.02540    0.05513
 49 Au   -0.03336    0.02499   -0.17047
 50 Pd    0.03160    0.03866   -0.08810
 51 Pd    0.04554    0.01340   -0.04067
 52 Pd    0.04546   -0.00972   -0.01150
 53 Pd    0.05151   -0.03057   -0.06504
 54 Pd   -0.07905    0.02727   -0.12673
 55 Pd   -0.09709    0.03437   -0.14712
 56 Au    0.01764    0.11313    0.20745
 57 Au   -0.01293   -0.14473    0.20223
 58 Pd   -0.01799    0.07450    0.00606
 59 Au   -0.02213   -0.02088   -0.01691
 60 Pd    0.05180   -0.04878    0.09503
 61 Pd    0.05157    0.01781    0.02786
 62 Pd    0.06090    0.01142    0.01053
 63 Au   -0.04036   -0.00931    0.16816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682498   -0.005889   10.016211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127707    2.466315    9.993802    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533063    0.015631    9.937210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955911    2.472674   10.011501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370716    3.285503   12.333230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964860    0.829661   12.326881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570114    3.274409   12.303690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134153    0.800890   12.320102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566568    1.624958   14.622559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977466    4.089717   14.612030    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356114    1.658121   14.612285    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796542    4.104571   14.599901    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222765    4.914110   16.943727    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.803235    2.443880   17.012334    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366643    4.932151   17.010186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933816    2.441070   16.935429    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548917    4.914649   10.016931    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962832    7.369115   10.018890    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368863    4.930172   10.023610    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.772648    7.354622   10.015875    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201473    8.185535   12.341742    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786953    5.734258   12.316395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382862    8.179248   12.302602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967423    5.733758   12.314181    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391911    6.540134   14.602719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818995    8.993668   14.629195    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.180265    6.550331   14.614532    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.603288    9.033227   14.609786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355210    0.019115   16.961708    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.599970    7.379993   17.038973    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530962    0.015554   16.935326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786440    7.388570   16.935913    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394805    0.003921   10.007661    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.795782    2.461061    9.938302    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868397   -0.017823   10.008843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283505    2.450449    9.986900    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.695385    3.281979   12.284330    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266511    0.802056   12.285652    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196157    3.282240   12.324767    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794134    0.830608   12.306756    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202088    1.668526   14.613053    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.592392    4.095363   14.643623    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706165    1.629657   14.651078    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.153464    4.090135   14.646464    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549477    4.904845   16.967523    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135761    2.447695   16.972454    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689779    4.886645   16.978574    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288179    2.465425   16.961271    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205890    4.913916   10.010824    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.641760    7.354296    9.933415    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712213    4.918614    9.988039    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139266    7.374973   10.007355    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548708    8.180479   12.284560    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.148641    5.748918   12.279315    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051375    8.203699   12.297265    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.602988    5.735833   12.305809    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.026517    6.543933   14.605020    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459984    9.038587   14.625918    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.578589    6.537316   14.607575    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972938    8.987505   14.629861    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717041   -0.012910   16.975526    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972450    7.373020   16.962740    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.882046    0.011162   16.975119    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152622    7.363901   17.063209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:57:37  -187.488006  -2.35
iter:   2 17:00:45  -195.177916  -2.04  -2.20
iter:   3 17:03:54  -186.384326  -2.51  -1.88
iter:   4 17:07:02  -185.728354  -3.34  -2.45
iter:   5 17:10:07  -185.666945  -3.86  -2.86
iter:   6 17:13:15  -185.648500c -4.31  -2.98
iter:   7 17:16:23  -185.641224c -4.78  -3.11
iter:   8 17:19:31  -185.635729c -4.50  -3.21
iter:   9 17:22:41  -185.637731c -5.03  -3.39
iter:  10 17:25:51  -185.634284c -5.48  -3.36
iter:  11 17:29:02  -185.634892c -5.76  -3.50
iter:  12 17:32:13  -185.633830c -5.78  -3.53
iter:  13 17:35:19  -185.633265c -5.53  -3.66
iter:  14 17:38:31  -185.633283c -6.05  -3.81
iter:  15 17:41:47  -185.633424c -6.49  -3.87
iter:  16 17:45:01  -185.633137c -6.49  -3.92
iter:  17 17:48:13  -185.633184c -6.41  -3.86
iter:  18 17:51:26  -185.632953c -6.60  -4.04c
iter:  19 17:54:37  -185.632860c -6.74  -4.06c
iter:  20 17:57:47  -185.632864c -6.87  -4.18c
iter:  21 18:00:54  -185.632989c -6.74  -4.30c
iter:  22 18:04:03  -185.632814c -7.26  -4.43c
iter:  23 18:07:09  -185.632933c -7.21  -4.34c
iter:  24 18:10:17  -185.632890c -7.69c -4.55c

Converged after 24 iterations.

Dipole moment: (-23.320605, 0.785751, -0.024434) |e|*Ang

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

Kinetic:       -329.479850
Potential:      +53.635549
External:        +0.000000
XC:             +96.496444
Entropy (-ST):   -3.564703
Local:           -4.502682
--------------------------
Free energy:   -187.415241
Extrapolated:  -185.632890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45435    1.41569
  0   478     -0.44827    1.39021
  0   479     -0.43774    1.34467
  0   480     -0.42146    1.27107

  1   477     -0.38909    1.11563
  1   478     -0.38171    1.07907
  1   479     -0.36749    1.00816
  1   480     -0.35275    0.93455


Fermi level: -0.36586

No gap

Forces in eV/Ang:
  0 Pd    0.01143    0.00075    0.01410
  1 Pd   -0.00158    0.00160   -0.00725
  2 Au    0.00105   -0.02610   -0.09629
  3 Pd    0.03302    0.00842   -0.00745
  4 Pd    0.04097   -0.01686   -0.08185
  5 Pd   -0.01153   -0.02313   -0.08440
  6 Pd   -0.01081   -0.00447    0.02578
  7 Pd    0.01463   -0.01311   -0.03771
  8 Pd   -0.02578    0.01643   -0.05678
  9 Pd    0.00960    0.05038    0.05597
 10 Pd    0.06272   -0.00874    0.03054
 11 Pd   -0.02791   -0.00658    0.10578
 12 Pd   -0.04412    0.01665   -0.01563
 13 Au   -0.02503    0.00748    0.07836
 14 Au    0.01951   -0.01953    0.09152
 15 Pd    0.00088    0.01750   -0.01634
 16 Pd    0.02809   -0.00311   -0.02872
 17 Pd    0.00727   -0.01669   -0.04309
 18 Pd   -0.00832   -0.01403    0.00221
 19 Pd    0.02801    0.01312   -0.00113
 20 Pd    0.03391    0.01407   -0.13822
 21 Pd    0.00457   -0.01171   -0.00736
 22 Pd    0.01596    0.01688    0.03903
 23 Pd    0.01101   -0.01440    0.03291
 24 Pd   -0.01114   -0.04029    0.02666
 25 Pd   -0.05576    0.01710   -0.02072
 26 Pd    0.05274   -0.00262    0.04519
 27 Pd    0.04102   -0.06128    0.02894
 28 Pd   -0.01771   -0.02111   -0.01029
 29 Au    0.02656    0.00256    0.10170
 30 Pd   -0.01950    0.00474   -0.00345
 31 Pd   -0.01450    0.00146   -0.01610
 32 Pd   -0.00730    0.00896   -0.02691
 33 Au   -0.01144    0.01869   -0.14502
 34 Pd   -0.01728   -0.01011   -0.05549
 35 Pd   -0.00055    0.00366   -0.02633
 36 Au   -0.02484    0.00821    0.00360
 37 Pd    0.01079    0.02432    0.04814
 38 Pd   -0.00953   -0.01333   -0.07496
 39 Pd   -0.00953    0.02013   -0.00592
 40 Pd   -0.02680   -0.02906    0.02619
 41 Pd    0.03447    0.02723   -0.03502
 42 Au   -0.02060   -0.04425    0.01336
 43 Au    0.00345    0.06069    0.01251
 44 Pd    0.00281   -0.00692    0.00416
 45 Pd   -0.00385   -0.00764    0.04877
 46 Pd    0.01441    0.01800    0.00542
 47 Pd    0.02093   -0.02389    0.02584
 48 Pd   -0.01617   -0.01675   -0.01580
 49 Au   -0.01763    0.02547   -0.13902
 50 Pd    0.01090   -0.00242   -0.04170
 51 Pd    0.00553    0.00786   -0.06626
 52 Pd   -0.03356    0.02755    0.07040
 53 Pd   -0.04288   -0.00628    0.04877
 54 Pd   -0.01810   -0.01944   -0.01733
 55 Pd    0.01350    0.02627   -0.03084
 56 Au    0.01626    0.01173    0.09515
 57 Au   -0.00848   -0.03201    0.05371
 58 Pd   -0.06746   -0.00824    0.06315
 59 Au    0.00349    0.04789    0.01433
 60 Pd    0.00735    0.00352    0.03518
 61 Pd    0.00898    0.00139    0.00796
 62 Pd    0.02973    0.00757   -0.00855
 63 Au   -0.02014   -0.01420    0.10253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681117   -0.006922   10.021013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129165    2.467983    9.991137    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533310    0.012155    9.912953    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961463    2.476514   10.012923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377850    3.284440   12.320837    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963603    0.827021   12.311444    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570898    3.273066   12.305701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138239    0.797010   12.315503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564168    1.626994   14.611957    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985499    4.096072   14.619241    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363624    1.663135   14.616299    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788731    4.104567   14.614494    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215590    4.916382   16.939718    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799049    2.445027   17.033392    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.369241    4.930016   17.032532    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930571    2.442020   16.929614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555092    4.914407   10.015310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964575    7.365545   10.015534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365949    4.930217   10.029510    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774218    7.354196   10.019496    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205883    8.186974   12.319930    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784959    5.732257   12.312756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385831    8.179830   12.306019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971906    5.731801   12.317186    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393347    6.530350   14.602580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812724    8.994008   14.626421    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.183137    6.550370   14.621270    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606732    9.023845   14.613007    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348768    0.017276   16.960605    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.601955    7.381796   17.066865    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525964    0.019086   16.932301    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781671    7.391590   16.930161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395967    0.005925   10.005909    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794047    2.464927    9.907173    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865830   -0.022150   10.001279    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281744    2.449623    9.979146    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.693330    3.283467   12.286183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265865    0.802784   12.289452    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.190085    3.280105   12.311415    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792407    0.838384   12.300313    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196337    1.668680   14.614601    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.594490    4.097922   14.639902    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704963    1.624501   14.652685    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.155040    4.095505   14.646975    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552237    4.902054   16.972195    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137926    2.444283   16.983936    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689951    4.886363   16.983201    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292254    2.462793   16.967386    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201712    4.910703   10.011295    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.639076    7.356883    9.902026    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715684    4.919804    9.978320    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143213    7.376769    9.997479    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546183    8.183030   12.291001    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146830    5.748612   12.280576    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046359    8.202988   12.289100    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.598978    5.740775   12.295970    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.026781    6.548059   14.621835    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457289    9.032547   14.638776    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.572336    6.536805   14.614122    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.974202    8.991408   14.631013    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721089   -0.015141   16.985822    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976634    7.373835   16.965912    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.889789    0.013682   16.976663    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.151701    7.360795   17.093932    ( 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 18:14:57  -186.546396  -2.50
iter:   2 18:18:20  -187.967162  -2.50  -2.34
iter:   3 18:21:50  -186.592128  -2.80  -2.17
iter:   4 18:25:22  -185.689711  -3.73  -2.36
iter:   5 18:28:49  -185.673967  -4.33  -3.04
iter:   6 18:32:22  -185.668911c -4.53  -3.13
iter:   7 18:35:48  -185.664305c -4.86  -3.21
iter:   8 18:39:17  -185.661482c -4.82  -3.34
iter:   9 18:42:45  -185.661220c -5.42  -3.50
iter:  10 18:46:14  -185.662890c -5.72  -3.53
iter:  11 18:49:44  -185.660312c -5.69  -3.50
iter:  12 18:53:11  -185.660601c -5.81  -3.69
iter:  13 18:56:40  -185.660064c -5.88  -3.83
iter:  14 19:00:11  -185.660101c -6.48  -3.95
iter:  15 19:03:40  -185.659901c -6.64  -4.03c
iter:  16 19:07:08  -185.660267c -6.65  -4.01c
iter:  17 19:10:35  -185.659657c -6.53  -3.99
iter:  18 19:14:03  -185.659747c -6.86  -4.19c
iter:  19 19:17:36  -185.659676c -7.17  -4.31c
iter:  20 19:21:06  -185.659706c -7.08  -4.39c
iter:  21 19:24:35  -185.659648c -7.32  -4.49c
iter:  22 19:28:04  -185.659810c -7.43c -4.48c

Converged after 22 iterations.

Dipole moment: (-22.983753, 0.869156, -0.023816) |e|*Ang

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

Kinetic:       -335.304415
Potential:      +58.447705
External:        +0.000000
XC:             +97.500503
Entropy (-ST):   -3.559272
Local:           -4.523968
--------------------------
Free energy:   -187.439446
Extrapolated:  -185.659810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45813    1.41406
  0   478     -0.45197    1.38822
  0   479     -0.44210    1.34552
  0   480     -0.42637    1.27444

  1   477     -0.39225    1.11062
  1   478     -0.38440    1.07169
  1   479     -0.36974    0.99851
  1   480     -0.35520    0.92595


Fermi level: -0.37003

No gap

Forces in eV/Ang:
  0 Pd    0.01578    0.00825    0.00074
  1 Pd   -0.00603   -0.00838    0.00981
  2 Au   -0.01135    0.02681   -0.06177
  3 Pd   -0.01086   -0.02262   -0.04639
  4 Pd    0.00707   -0.03462    0.00620
  5 Pd    0.00245   -0.02163    0.00371
  6 Pd   -0.00088    0.01777    0.01873
  7 Pd    0.00238    0.00932   -0.06089
  8 Pd    0.01968   -0.00712   -0.02627
  9 Pd   -0.04269    0.00725    0.01855
 10 Pd    0.00182   -0.06293   -0.02553
 11 Pd    0.05372   -0.02453    0.01997
 12 Pd    0.01481    0.00362    0.00672
 13 Au    0.01316   -0.03169    0.03226
 14 Au   -0.01441    0.00784    0.06278
 15 Pd    0.00701    0.00620   -0.00693
 16 Pd   -0.00616   -0.00321   -0.00980
 17 Pd   -0.00194    0.01068   -0.00819
 18 Pd    0.01104   -0.00420   -0.05790
 19 Pd    0.01127    0.01409   -0.04529
 20 Pd    0.02976    0.00357   -0.03067
 21 Pd    0.05021   -0.00088    0.06245
 22 Pd   -0.01420    0.00148    0.03016
 23 Pd   -0.04915    0.00895    0.04392
 24 Pd   -0.03333    0.02975    0.05349
 25 Pd    0.02151   -0.01026   -0.04658
 26 Pd    0.05728    0.02250   -0.02494
 27 Pd   -0.02058    0.00593   -0.02393
 28 Pd    0.01439   -0.00505    0.01107
 29 Au   -0.01216   -0.00931    0.04705
 30 Pd    0.00493   -0.01932   -0.02346
 31 Pd    0.02308   -0.01251    0.00413
 32 Pd   -0.00563    0.00275   -0.05985
 33 Au    0.01052   -0.02372   -0.09103
 34 Pd    0.00078    0.01585   -0.01731
 35 Pd    0.01956   -0.00017    0.00257
 36 Au   -0.02974    0.00129   -0.03877
 37 Pd   -0.00144    0.03603    0.00768
 38 Pd    0.01723    0.00061   -0.00625
 39 Pd   -0.00426   -0.03994    0.01775
 40 Pd   -0.01086    0.00006    0.03861
 41 Pd    0.00349    0.00162   -0.03417
 42 Au   -0.00183    0.03334    0.03447
 43 Au   -0.00948   -0.00310    0.04193
 44 Pd   -0.01187    0.01411   -0.00011
 45 Pd   -0.02409    0.02360   -0.01816
 46 Pd    0.00837    0.00552    0.00332
 47 Pd   -0.00646    0.00072   -0.01312
 48 Pd    0.01473    0.00997   -0.05510
 49 Au    0.02660   -0.01354   -0.07446
 50 Pd   -0.00217   -0.00310   -0.00232
 51 Pd   -0.01624   -0.00972   -0.02220
 52 Pd   -0.04291    0.01785    0.03339
 53 Pd   -0.05185    0.01935    0.02858
 54 Pd    0.02047   -0.04159    0.01555
 55 Pd    0.05634    0.03045    0.00526
 56 Au   -0.00770   -0.01276    0.01479
 57 Au    0.00990    0.00760   -0.02210
 58 Pd   -0.03174    0.02382    0.07137
 59 Au   -0.02625   -0.01749    0.03223
 60 Pd   -0.01667    0.02179    0.00885
 61 Pd   -0.02635   -0.01165   -0.01008
 62 Pd   -0.01183   -0.00299   -0.00316
 63 Au    0.01342    0.00567    0.04915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681716   -0.006633   10.023391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129595    2.467881    9.990874    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532405    0.013891    9.895163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962284    2.475688   10.008623    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381836    3.280302   12.316994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963503    0.823527   12.304990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570931    3.274549   12.308115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140257    0.796775   12.307115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565398    1.627158   14.604826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985868    4.098361   14.624068    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365966    1.659876   14.615111    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790690    4.101674   14.622270    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214522    4.917382   16.938653    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798778    2.442191   17.046298    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368586    4.929927   17.049267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929627    2.442860   16.925657    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556927    4.914091   10.014461    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965040    7.365286   10.014547    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365832    4.930279   10.026427    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775634    7.355203   10.016563    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211163    8.187710   12.307643    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789343    5.731376   12.317792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385012    8.179556   12.309938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968499    5.732480   12.322386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390879    6.529417   14.608156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813677    8.992284   14.620294    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189669    6.553611   14.621178    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605070    9.020445   14.611559    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.347389    0.015931   16.961326    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.601568    7.381671   17.084337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524229    0.018727   16.927681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781960    7.391865   16.927589    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396135    0.007074    9.999053    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794850    2.463613    9.883969    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864989   -0.022321    9.996930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282546    2.448833    9.975403    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.690525    3.283928   12.284584    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264938    0.806481   12.290980    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.188409    3.279147   12.304894    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791284    0.838215   12.297511    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.192865    1.670045   14.619414    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.595788    4.097876   14.635034    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705419    1.628591   14.656207    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.153227    4.094523   14.650717    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552584    4.902376   16.975286    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136570    2.445251   16.986585    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690416    4.886548   16.985937    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293003    2.462297   16.968432    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201654    4.910583   10.005873    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.641116    7.356128    9.880305    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717096    4.920581    9.973556    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143406    7.376338    9.991466    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541285    8.185541   12.296090    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141393    5.750513   12.282562    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045965    8.198386   12.286039    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.602500    5.746557   12.290901    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.025894    6.549751   14.631865    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457405    9.029340   14.643405    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.566977    6.540965   14.624409    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.971006    8.989472   14.634902    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721335   -0.014201   16.991873    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975696    7.372979   16.966220    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.891802    0.014348   16.977230    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152738    7.360400   17.112943    ( 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 19:33:09  -186.381286  -2.87
iter:   2 19:36:34  -191.258379  -2.43  -2.39
iter:   3 19:40:02  -185.922278  -2.81  -1.99
iter:   4 19:43:29  -185.695439  -3.60  -2.68
iter:   5 19:46:58  -185.679302c -4.29  -3.12
iter:   6 19:50:24  -185.675714c -4.94  -3.26
iter:   7 19:53:51  -185.675061c -5.05  -3.39
iter:   8 19:57:18  -185.672760c -5.24  -3.52
iter:   9 20:00:50  -185.672596c -5.88  -3.67
iter:  10 20:04:20  -185.672368c -6.18  -3.74
iter:  11 20:07:47  -185.672315c -5.75  -3.80
iter:  12 20:10:55  -185.671860c -6.28  -4.01c
iter:  13 20:14:05  -185.672140c -6.57  -4.04c
iter:  14 20:17:20  -185.671786c -6.59  -4.11c
iter:  15 20:20:32  -185.671779c -6.80  -4.34c
iter:  16 20:23:45  -185.671598c -6.89  -4.36c
iter:  17 20:26:59  -185.671633c -7.47c -4.59c

Converged after 17 iterations.

Dipole moment: (-22.956168, 0.517496, -0.023857) |e|*Ang

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

Kinetic:       -339.367765
Potential:      +61.770145
External:        +0.000000
XC:             +98.217095
Entropy (-ST):   -3.555303
Local:           -4.513456
--------------------------
Free energy:   -187.449284
Extrapolated:  -185.671633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46238    1.41445
  0   478     -0.45639    1.38936
  0   479     -0.44649    1.34657
  0   480     -0.43067    1.27515

  1   477     -0.39617    1.10949
  1   478     -0.38757    1.06685
  1   479     -0.37303    0.99422
  1   480     -0.35881    0.92328


Fermi level: -0.37418

No gap

Forces in eV/Ang:
  0 Pd    0.00428    0.00021   -0.01433
  1 Pd   -0.00626    0.00377    0.00404
  2 Au    0.00078    0.01431   -0.02797
  3 Pd   -0.01651   -0.01410   -0.02996
  4 Pd   -0.01783   -0.00287    0.02543
  5 Pd    0.00419   -0.00921    0.01782
  6 Pd    0.00548    0.02179    0.00144
  7 Pd   -0.00973    0.01316   -0.01433
  8 Pd    0.01598   -0.01606    0.00498
  9 Pd   -0.03274   -0.00547   -0.00498
 10 Pd   -0.02162   -0.05201   -0.02361
 11 Pd    0.03522   -0.00172   -0.01349
 12 Pd    0.02761   -0.00917    0.00987
 13 Au    0.00570   -0.01625    0.00082
 14 Au   -0.00498    0.00101    0.02000
 15 Pd    0.01207   -0.00456    0.00375
 16 Pd   -0.01907    0.00078    0.00936
 17 Pd   -0.00784    0.01761    0.02269
 18 Pd    0.02201   -0.00268   -0.02225
 19 Pd   -0.00022    0.00560   -0.02581
 20 Pd    0.00017    0.00430    0.00262
 21 Pd    0.01598    0.00514    0.04223
 22 Pd   -0.01841   -0.01135    0.00769
 23 Pd   -0.03109    0.00977    0.02599
 24 Pd   -0.00627    0.01787    0.04049
 25 Pd    0.00277    0.01254   -0.03285
 26 Pd    0.01584    0.00597   -0.02967
 27 Pd   -0.00902    0.03007   -0.02563
 28 Pd    0.01833   -0.00190    0.01244
 29 Au   -0.01183   -0.00540    0.00613
 30 Pd    0.01065   -0.01549   -0.02218
 31 Pd    0.02406   -0.01367    0.01231
 32 Pd   -0.00606   -0.01247   -0.04240
 33 Au    0.01102   -0.01705   -0.02199
 34 Pd    0.01318    0.01500    0.00963
 35 Pd    0.01701    0.00283    0.00715
 36 Au   -0.00827    0.00577   -0.03911
 37 Pd   -0.00226    0.00793    0.01821
 38 Pd    0.01423    0.00896    0.01424
 39 Pd    0.00371   -0.04617    0.01194
 40 Pd    0.01160   -0.00758    0.01227
 41 Pd   -0.01483    0.01101   -0.01507
 42 Au   -0.00355   -0.03290    0.00391
 43 Au    0.00941    0.01765    0.01834
 44 Pd   -0.01892    0.01134    0.00640
 45 Pd   -0.01071    0.01729   -0.02207
 46 Pd   -0.00144    0.00339    0.00750
 47 Pd   -0.01958    0.01670   -0.01018
 48 Pd    0.01591    0.01354   -0.03373
 49 Au    0.02195   -0.00354   -0.02329
 50 Pd   -0.00424   -0.01405    0.01115
 51 Pd   -0.00661   -0.00978    0.00748
 52 Pd   -0.01316    0.00401   -0.01262
 53 Pd   -0.01839    0.00573    0.02884
 54 Pd    0.02535   -0.01481    0.01600
 55 Pd    0.04471    0.00153    0.01254
 56 Au   -0.00210   -0.02251   -0.00636
 57 Au   -0.01426    0.02865   -0.03491
 58 Pd   -0.02320   -0.01789    0.02814
 59 Au    0.02101    0.03100    0.01343
 60 Pd   -0.01762    0.01660   -0.02545
 61 Pd   -0.01774   -0.00790    0.01744
 62 Pd   -0.02585   -0.01037    0.01498
 63 Au    0.00252    0.01541    0.02127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682213   -0.006694   10.022352    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129200    2.468456    9.991006    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532679    0.015377    9.886835    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960843    2.473996   10.004297    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381251    3.279133   12.318264    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963844    0.821344   12.304043    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571044    3.277456   12.308835    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139581    0.798499   12.303643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566847    1.625693   14.603497    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983397    4.098178   14.625257    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364261    1.653978   14.612800    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794071    4.100772   14.623740    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217041    4.916436   16.939322    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798837    2.440225   17.049938    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368287    4.929420   17.056039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930886    2.442677   16.924703    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555299    4.914201   10.015558    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964210    7.367146   10.017318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368354    4.929963   10.023936    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776148    7.356114   10.013336    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212803    8.188488   12.303258    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791728    5.731688   12.323241    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382517    8.177965   12.311652    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964527    5.733885   12.326304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389998    6.530534   14.614497    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813683    8.993559   14.615101    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193012    6.555319   14.618474    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.604184    9.022146   14.608841    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348997    0.014908   16.962644    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.600954    7.381126   17.089673    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524787    0.017020   16.923671    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784507    7.390454   16.927999    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395381    0.005822    9.992621    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796379    2.461474    9.875195    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866255   -0.020695    9.996888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284242    2.448859    9.974623    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.689750    3.284625   12.281345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264466    0.808072   12.294021    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.188981    3.279708   12.303870    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791465    0.833631   12.296815    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193473    1.669490   14.622170    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.595131    4.098819   14.632064    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705500    1.626030   14.656502    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.152910    4.095677   14.652747    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550677    4.903671   16.977467    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135238    2.447230   16.985046    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690237    4.887317   16.987572    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290881    2.464193   16.967788    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203369    4.911988   10.000946    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643852    7.356018    9.871493    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717110    4.919343    9.973085    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142930    7.375132    9.990571    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538977    8.186604   12.295822    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138169    5.751127   12.286365    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048215    8.195704   12.286211    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608169    5.748339   12.289884    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.025931    6.548611   14.635859    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.455576    9.030369   14.642324    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562231    6.540536   14.630527    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972627    8.993080   14.637281    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719576   -0.012300   16.990722    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973687    7.371989   16.968697    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.889459    0.013183   16.979104    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152465    7.362246   17.120388    ( 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 20:31:41  -185.853985  -3.31
iter:   2 20:34:55  -186.983138  -3.05  -2.70
iter:   3 20:38:07  -185.746815  -3.39  -2.29
iter:   4 20:41:23  -185.679966  -4.41  -2.92
iter:   5 20:44:40  -185.679290c -5.10  -3.48
iter:   6 20:47:56  -185.678280c -5.67  -3.52
iter:   7 20:51:11  -185.677570c -5.50  -3.64
iter:   8 20:54:27  -185.677515c -5.83  -3.82
iter:   9 20:57:44  -185.677146c -6.42  -3.93
iter:  10 21:01:00  -185.677851c -6.46  -3.97
iter:  11 21:04:16  -185.677196c -6.34  -3.92
iter:  12 21:07:32  -185.677170c -6.72  -4.17c
iter:  13 21:10:48  -185.677127c -6.86  -4.26c
iter:  14 21:14:02  -185.677129c -7.31  -4.32c
iter:  15 21:17:17  -185.676969c -7.37  -4.39c
iter:  16 21:20:32  -185.677157c -7.37  -4.40c
iter:  17 21:23:47  -185.676991c -7.32  -4.37c
iter:  18 21:27:03  -185.676978c -7.40c -4.64c

Converged after 18 iterations.

Dipole moment: (-22.722368, 0.594536, -0.023963) |e|*Ang

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

Kinetic:       -340.902217
Potential:      +63.060283
External:        +0.000000
XC:             +98.478874
Entropy (-ST):   -3.553384
Local:           -4.537226
--------------------------
Free energy:   -187.453670
Extrapolated:  -185.676978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46284    1.41460
  0   478     -0.45719    1.39094
  0   479     -0.44733    1.34838
  0   480     -0.43111    1.27521

  1   477     -0.39660    1.10950
  1   478     -0.38777    1.06569
  1   479     -0.37332    0.99354
  1   480     -0.35939    0.92406


Fermi level: -0.37461

No gap

Forces in eV/Ang:
  0 Pd    0.00595   -0.00088   -0.00512
  1 Pd    0.00420   -0.00307   -0.00340
  2 Au    0.00124   -0.00005   -0.00383
  3 Pd   -0.00082   -0.00380   -0.00695
  4 Pd   -0.00609   -0.00126    0.00254
  5 Pd   -0.00100   -0.00058   -0.02300
  6 Pd    0.00909    0.00147   -0.00797
  7 Pd    0.00297    0.00354   -0.02231
  8 Pd   -0.00167    0.00363    0.00086
  9 Pd    0.00052   -0.00516    0.00809
 10 Pd   -0.00420   -0.00752   -0.00915
 11 Pd    0.00013   -0.00617   -0.00232
 12 Pd    0.01094   -0.00580    0.00573
 13 Au   -0.00464   -0.00063   -0.01532
 14 Au    0.00195   -0.00659   -0.00538
 15 Pd    0.00898   -0.00407    0.00111
 16 Pd   -0.00362    0.00551    0.01494
 17 Pd   -0.00343    0.00232    0.02340
 18 Pd    0.01367   -0.00474    0.01552
 19 Pd    0.00624    0.00300   -0.00340
 20 Pd   -0.00279    0.00317   -0.01889
 21 Pd    0.00060    0.00427    0.00114
 22 Pd   -0.00337   -0.00989   -0.00345
 23 Pd   -0.00338    0.00457    0.01537
 24 Pd   -0.00851    0.00497    0.03304
 25 Pd    0.01239   -0.00863   -0.01715
 26 Pd    0.00573    0.01151   -0.00970
 27 Pd   -0.00139   -0.00328   -0.01448
 28 Pd    0.00580   -0.00571    0.01023
 29 Au   -0.00296    0.00131   -0.01145
 30 Pd    0.00215   -0.01004   -0.01845
 31 Pd    0.01331   -0.00380    0.00200
 32 Pd   -0.00342   -0.00990   -0.02385
 33 Au    0.00087   -0.00369    0.02098
 34 Pd    0.00838    0.01131    0.00956
 35 Pd    0.00267   -0.00162    0.00231
 36 Au    0.00149   -0.00542   -0.00267
 37 Pd   -0.00289    0.00219   -0.00548
 38 Pd   -0.00645    0.00207   -0.00324
 39 Pd   -0.00144   -0.00903   -0.01166
 40 Pd   -0.00757    0.00078    0.00438
 41 Pd   -0.00072   -0.00114   -0.00576
 42 Au    0.01295    0.01874   -0.00552
 43 Au   -0.00436   -0.01586    0.00544
 44 Pd   -0.00909    0.00503    0.01528
 45 Pd   -0.00406    0.00204   -0.02004
 46 Pd   -0.00311    0.00675    0.01254
 47 Pd   -0.01198    0.00875   -0.00889
 48 Pd    0.00694    0.01107   -0.00880
 49 Au    0.00677    0.00186    0.00211
 50 Pd   -0.00361    0.00069   -0.00114
 51 Pd   -0.00288   -0.00656    0.00757
 52 Pd    0.00001   -0.00209    0.00762
 53 Pd   -0.00198    0.00706    0.01449
 54 Pd    0.00273   -0.00500   -0.00550
 55 Pd    0.01311    0.00879   -0.00903
 56 Au   -0.00884    0.00534    0.00373
 57 Au    0.00752    0.00312   -0.01181
 58 Pd    0.00060    0.01955    0.02082
 59 Au   -0.01791   -0.02240    0.00854
 60 Pd   -0.00311    0.00634   -0.01269
 61 Pd   -0.00580   -0.00049    0.01453
 62 Pd   -0.01869   -0.00712    0.01443
 63 Au   -0.00931    0.01094    0.00738

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    52.572    52.571   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    317.474   317.474   1.1% |
Hamiltonian:                                34.933     0.132   0.0% |
 Atomic:                                     5.054     2.825   0.0% |
  XC Correction:                             2.228     2.228   0.0% |
 Calculate atomic Hamiltonians:             22.351    22.351   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 7.297     7.297   0.0% |
LCAO initialization:                       274.380     0.435   0.0% |
 LCAO eigensolver:                          11.722     0.003   0.0% |
  Calculate projections:                     0.217     0.217   0.0% |
  DenseAtomicCorrection:                     0.173     0.173   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           1.757     1.757   0.0% |
  Potential matrix:                          9.463     9.463   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             259.262   259.262   0.9% |
 Set positions (LCAO WFS):                   2.960     0.792   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.523     1.523   0.0% |
  ST tci:                                    0.520     0.520   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.659     0.659   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               28558.334   634.729   2.2% ||
 Davidson:                               25409.958  5775.256  19.7% |-------|
  Apply H:                                1718.722  1689.140   5.8% |-|
   HMM T:                                   29.583    29.583   0.1% |
  Subspace diag:                          3976.449     0.048   0.0% |
   calc_h_matrix:                         2537.869   816.191   2.8% ||
    Apply H:                              1721.679  1690.445   5.8% |-|
     HMM T:                                 31.234    31.234   0.1% |
   diagonalize:                             83.759    83.759   0.3% |
   rotate_psi:                            1354.773  1354.773   4.6% |-|
  calc. matrices:                         8755.189  5362.741  18.3% |------|
   Apply H:                               3392.448  3332.432  11.4% |----|
    HMM T:                                  60.016    60.016   0.2% |
  diagonalize:                            2475.239  2475.239   8.4% |--|
  rotate_psi:                             2709.101  2709.101   9.2% |---|
 Density:                                 1568.503     0.010   0.0% |
  Atomic density matrices:                   3.683     3.683   0.0% |
  Mix:                                     628.859   628.859   2.1% ||
  Multipole moments:                         0.244     0.244   0.0% |
  Pseudo density:                          935.707   935.698   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              841.400     3.367   0.0% |
  Atomic:                                  144.689    91.746   0.3% |
   XC Correction:                           52.943    52.943   0.2% |
  Calculate atomic Hamiltonians:           519.171   519.171   1.8% ||
  Communicate:                               0.849     0.849   0.0% |
  Poisson:                                   2.299     2.299   0.0% |
  XC 3D grid:                              171.025   171.025   0.6% |
 Orthonormalize:                           103.744     0.003   0.0% |
  calc_s_matrix:                            17.175    17.175   0.1% |
  inverse-cholesky:                          1.456     1.456   0.0% |
  projections:                              57.292    57.292   0.2% |
  rotate_psi_s:                             27.819    27.819   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.865   112.865   0.4% |
-------------------------------------------------------------------
Total:                                             29351.291 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:27:59 2023
