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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 13:25:51 2023
Arch:   x86_64
Pid:    81534
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.21 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     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 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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 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 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 Au    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 Au    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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 13:33:53  -240.345840
iter:   2 13:36:50  -222.785068  -1.30  -1.20
iter:   3 13:39:47  -209.394518  -1.41  -1.27
iter:   4 13:42:33  -206.348664  -0.69  -1.35
iter:   5 13:45:18  -197.281296  -1.40  -1.60
iter:   6 13:48:13  -190.207250  -2.06  -1.74
iter:   7 13:51:09  -187.412577  -2.22  -1.84
iter:   8 13:54:05  -186.513630  -2.28  -1.92
iter:   9 13:57:01  -186.316047  -2.53  -2.03
iter:  10 13:59:56  -186.028830  -2.87  -2.10
iter:  11 14:02:52  -185.966224c -3.21  -2.18
iter:  12 14:05:47  -185.550313  -2.84  -2.23
iter:  13 14:08:43  -185.424310  -3.12  -2.42
iter:  14 14:11:37  -185.363973c -3.53  -2.54
iter:  15 14:14:32  -185.358750c -3.98  -2.68
iter:  16 14:17:30  -185.371004c -4.05  -2.72
iter:  17 14:20:26  -185.323523c -3.87  -2.73
iter:  18 14:23:24  -185.308121c -4.25  -2.93
iter:  19 14:26:22  -185.303623c -4.86  -3.09
iter:  20 14:29:22  -185.301849c -5.04  -3.17
iter:  21 14:32:22  -185.306353c -4.79  -3.25
iter:  22 14:35:21  -185.302211c -5.07  -3.26
iter:  23 14:38:12  -185.299314c -5.43  -3.34
iter:  24 14:41:21  -185.299515c -5.78  -3.52
iter:  25 14:44:34  -185.298952c -5.88  -3.57
iter:  26 14:47:47  -185.298885c -5.97  -3.64
iter:  27 14:50:59  -185.299168c -5.95  -3.71
iter:  28 14:54:12  -185.298991c -6.38  -3.76
iter:  29 14:57:26  -185.298849c -6.52  -3.74
iter:  30 15:00:38  -185.298915c -6.48  -3.84
iter:  31 15:03:50  -185.298766c -6.46  -3.92
iter:  32 15:07:04  -185.298788c -6.69  -4.00c
iter:  33 15:10:19  -185.298786c -6.91  -4.10c
iter:  34 15:13:34  -185.298776c -6.68  -4.18c
iter:  35 15:16:47  -185.298716c -6.94  -4.02c
iter:  36 15:19:57  -185.298690c -7.34  -4.26c
iter:  37 15:23:09  -185.298630c -7.43c -4.36c

Converged after 37 iterations.

Dipole moment: (-29.772718, -1.231771, -0.005915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -311.970359
Potential:      +42.193970
External:        +0.000000
XC:             +90.464572
Entropy (-ST):   -3.499936
Local:           -4.236846
--------------------------
Free energy:   -187.048598
Extrapolated:  -185.298630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44274    1.45822
  0   476     -0.42665    1.39239
  0   477     -0.40252    1.28575
  0   478     -0.39249    1.23909

  1   475     -0.37700    1.16484
  1   476     -0.35920    1.07719
  1   477     -0.33868    0.97476
  1   478     -0.33069    0.93491


Fermi level: -0.34373

No gap

Forces in eV/Ang:
  0 Pd   -0.00513   -0.00245    0.16850
  1 Pd   -0.10489   -0.10877    0.09344
  2 Pd   -0.22100   -0.05211   -0.05422
  3 Pd   -0.15304   -0.07930   -0.22706
  4 Au    0.23186   -0.04293    0.08539
  5 Au   -0.39272    0.07732    0.19825
  6 Pd   -0.33827   -0.01761    0.05529
  7 Pd   -0.11095   -0.04963   -0.09476
  8 Pd    0.01742   -0.10277    0.10935
  9 Au   -0.30406   -0.02273   -0.05919
 10 Pd    0.06266   -0.26200    0.09260
 11 Pd    0.39251    0.10872   -0.22029
 12 Pd    0.21799    0.13002   -0.07999
 13 Au    0.12831   -0.17998    0.44015
 14 Au    0.12055    0.06801    0.61850
 15 Pd   -0.22489   -0.22176    0.05182
 16 Au   -0.20601    0.00638   -0.44484
 17 Pd   -0.00671    0.25405    0.08928
 18 Au   -0.00082    0.13665   -0.61505
 19 Pd    0.01770    0.24577    0.08007
 20 Pd   -0.29152   -0.12940    0.08668
 21 Pd    0.10809    0.29167    0.31185
 22 Pd    0.00180    0.00985    0.05227
 23 Pd   -0.08902    0.38607    0.20195
 24 Pd    0.20996    0.21306   -0.34941
 25 Pd    0.20945   -0.22708   -0.23698
 26 Pd    0.01508    0.01294   -0.05914
 27 Pd   -0.10795   -0.03093    0.21645
 28 Pd   -0.14355   -0.01726   -0.09700
 29 Pd   -0.12754   -0.02778   -0.11834
 30 Pd    0.14796    0.01160   -0.09945
 31 Pd    0.25997   -0.00804   -0.04226
 32 Au    0.13076    0.05998   -0.79984
 33 Pd    0.17004   -0.16420   -0.11179
 34 Pd    0.13954    0.01451    0.07836
 35 Pd    0.07506   -0.12223    0.11774
 36 Pd    0.00036    0.04875   -0.06817
 37 Pd   -0.07277   -0.04965   -0.11344
 38 Pd    0.17823   -0.13642    0.18822
 39 Pd    0.48668    0.05538    0.21210
 40 Pd   -0.07405   -0.04969   -0.19797
 41 Pd   -0.06511    0.18073   -0.09544
 42 Au    0.00002    0.18570   -0.22822
 43 Pd   -0.08947    0.12781   -0.09449
 44 Pd   -0.21477   -0.17421    0.07191
 45 Pd    0.11030    0.14855    0.05083
 46 Pd   -0.07459   -0.11164   -0.07866
 47 Pd   -0.01692    0.16684    0.05728
 48 Au    0.20619    0.01759   -0.44163
 49 Pd   -0.08794   -0.06583   -0.08431
 50 Pd   -0.00438   -0.01544    0.05501
 51 Pd    0.08493   -0.04015   -0.05054
 52 Pd    0.20198    0.02691    0.08360
 53 Pd   -0.03154   -0.08057    0.18743
 54 Au    0.13274   -0.38204    0.23127
 55 Pd    0.00924   -0.10049    0.20522
 56 Pd   -0.12667   -0.15216   -0.02602
 57 Pd    0.06819    0.14741   -0.08409
 58 Pd   -0.11073    0.01506   -0.34738
 59 Pd   -0.18626   -0.08178   -0.42364
 60 Au    0.09970    0.03283    0.61135
 61 Au    0.00647    0.02558    0.49649
 62 Pd   -0.07095    0.11102    0.00815
 63 Au   -0.19896   -0.00699    0.41844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701759   -0.000245   10.016850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110547    2.446495   10.009344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517701   -0.005211    9.994578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943261    2.449442    9.977294    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400516    3.272203   12.325372    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.919293    0.826856   12.336658    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.505973    3.274735   12.322361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109941    0.814161   12.307357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541542    1.627971   14.644600    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.928159    4.093347   14.627746    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383595    1.612048   14.642925    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.835345    4.106492   14.611636    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236657    4.927746   16.942498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808925    2.439374   16.994513    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389385    4.921545   17.012348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936076    2.435196   16.955680    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.519199    4.915382    9.955516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957894    7.397522   10.008928    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377247    4.928409    9.938495    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797864    7.396693   10.008007    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.185706    8.178300   12.325501    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806902    5.763036   12.348018    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377510    8.192225   12.322060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949663    5.772475   12.337027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398325    6.574298   14.598724    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817039    8.987656   14.609967    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216366    6.554286   14.627751    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622827    9.007271   14.655310    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362974   -0.001726   16.940797    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620868    7.369338   16.938663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554597    0.001160   16.940553    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822091    7.371312   16.946272    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390406    0.005998    9.920016    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813098    2.440952    9.988821    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878697    0.001451   10.007836    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291013    2.445149   10.011774    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702308    3.281371   12.310016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276231    0.814159   12.305489    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232681    3.262854   12.335655    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.844762    0.824662   12.338042    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207453    1.633279   14.613868    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627112    4.113693   14.624121    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702274    1.656818   14.610844    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112089    4.108401   14.624217    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518324    4.897323   16.957689    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132066    2.472227   16.955581    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694813    4.903580   16.942631    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281815    2.474056   16.956226    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.235477    4.916503    9.955837    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624828    7.365533    9.991569    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701834    4.913200   10.005501    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129529    7.368101    9.994946    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559999    8.193931   12.325193    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117882    5.725811   12.335576    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065661    8.153036   12.339959    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634547    5.723819   12.337354    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039720    6.537776   14.631063    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477971    9.025105   14.625256    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528728    6.554498   14.598927    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939939    9.002186   14.591301    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712242    0.003283   17.011633    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.959212    7.374675   17.000146    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857648    0.011102   16.951312    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.101140    7.371417   16.992342    ( 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 15:27:49  -193.882261  -1.43
iter:   2 15:31:01  -190.919198  -1.74  -1.87
iter:   3 15:34:14  -193.563362  -2.02  -1.98
iter:   4 15:37:34  -186.617742  -2.56  -1.88
iter:   5 15:40:54  -185.966446  -3.11  -2.32
iter:   6 15:44:10  -185.788427  -3.25  -2.49
iter:   7 15:47:26  -185.715754c -3.44  -2.62
iter:   8 15:50:48  -185.679410c -3.70  -2.74
iter:   9 15:54:09  -185.670649c -3.88  -2.88
iter:  10 15:57:31  -185.670123c -4.54  -2.99
iter:  11 16:00:46  -185.665375c -4.80  -3.02
iter:  12 16:04:01  -185.660717c -4.90  -3.07
iter:  13 16:07:15  -185.657429c -4.83  -3.16
iter:  14 16:10:30  -185.657517c -5.10  -3.28
iter:  15 16:13:54  -185.656960c -5.25  -3.34
iter:  16 16:17:20  -185.659382c -5.44  -3.41
iter:  17 16:20:43  -185.658237c -5.52  -3.37
iter:  18 16:24:06  -185.656378c -5.74  -3.41
iter:  19 16:27:27  -185.655690c -5.65  -3.56
iter:  20 16:30:41  -185.655740c -5.90  -3.65
iter:  21 16:33:57  -185.655290c -5.99  -3.72
iter:  22 16:37:17  -185.655883c -5.95  -3.78
iter:  23 16:40:35  -185.655586c -6.15  -3.75
iter:  24 16:43:52  -185.655226c -6.41  -3.77
iter:  25 16:47:08  -185.655190c -6.66  -3.92
iter:  26 16:50:22  -185.655362c -6.54  -3.98
iter:  27 16:53:36  -185.655225c -6.76  -4.05c
iter:  28 16:56:52  -185.655445c -6.86  -4.11c
iter:  29 17:00:08  -185.655354c -6.96  -4.10c
iter:  30 17:03:22  -185.655338c -7.34  -4.11c
iter:  31 17:06:35  -185.655360c -7.56c -4.23c

Converged after 31 iterations.

Dipole moment: (-27.239739, -2.452933, -0.006538) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -332.995049
Potential:      +60.245546
External:        +0.000000
XC:             +93.010328
Entropy (-ST):   -3.506571
Local:           -4.162900
--------------------------
Free energy:   -187.408645
Extrapolated:  -185.655360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44922    1.45491
  0   476     -0.43158    1.38223
  0   477     -0.41552    1.31167
  0   478     -0.39792    1.23019

  1   475     -0.38639    1.17493
  1   476     -0.37120    1.10043
  1   477     -0.34785    0.98403
  1   478     -0.33989    0.94427


Fermi level: -0.35105

No gap

Forces in eV/Ang:
  0 Pd   -0.01629   -0.00619    0.07124
  1 Pd   -0.06358   -0.06215    0.02543
  2 Pd   -0.03400   -0.02833   -0.01574
  3 Pd   -0.05410   -0.02420   -0.03349
  4 Au   -0.00235    0.08672   -0.13346
  5 Au    0.09569   -0.14116   -0.13512
  6 Pd   -0.07968    0.07437   -0.08412
  7 Pd   -0.14455   -0.04599   -0.01403
  8 Pd   -0.09394   -0.04596    0.08993
  9 Au    0.11832    0.02493    0.11662
 10 Pd    0.04014    0.00110    0.09027
 11 Pd    0.01344    0.01326    0.14373
 12 Pd    0.07597    0.03873   -0.04958
 13 Au   -0.00959    0.04213    0.17885
 14 Au    0.04148   -0.04531    0.15363
 15 Pd   -0.03617   -0.04461    0.02641
 16 Au   -0.00897    0.00148   -0.16852
 17 Pd    0.00658    0.09257    0.04981
 18 Au    0.00557    0.05462   -0.17331
 19 Pd   -0.01526    0.06522    0.05296
 20 Pd    0.04029   -0.01432   -0.01880
 21 Pd    0.03854   -0.02070   -0.16517
 22 Pd   -0.00242    0.09289   -0.05370
 23 Pd    0.02003   -0.00473   -0.16566
 24 Pd   -0.00868    0.00323    0.14765
 25 Pd   -0.04598    0.04180    0.02643
 26 Pd    0.08043    0.02887    0.02035
 27 Pd    0.00739   -0.09106    0.00227
 28 Pd   -0.05690   -0.04036   -0.01515
 29 Pd   -0.04007   -0.03714   -0.05305
 30 Pd   -0.00196   -0.00955   -0.01950
 31 Pd    0.08914    0.01690   -0.06555
 32 Au   -0.00558   -0.02292   -0.17852
 33 Pd    0.08372   -0.02715   -0.01113
 34 Pd    0.05119   -0.01710    0.01574
 35 Pd    0.04184   -0.05419    0.07083
 36 Pd   -0.04802    0.02452   -0.06415
 37 Pd    0.09140   -0.01196   -0.05980
 38 Pd    0.13352    0.05733   -0.09226
 39 Pd   -0.02797   -0.10487   -0.09392
 40 Pd    0.03879    0.03860    0.09082
 41 Pd    0.01754    0.02456   -0.01132
 42 Au   -0.02142   -0.07196    0.08271
 43 Pd   -0.11364    0.03720    0.00128
 44 Pd   -0.07050   -0.01284    0.00141
 45 Pd   -0.01023    0.03183   -0.00999
 46 Pd   -0.03658   -0.05192   -0.04479
 47 Pd    0.03449    0.05642   -0.05817
 48 Au   -0.00424   -0.01826   -0.12250
 49 Pd   -0.00268    0.04398    0.04894
 50 Pd    0.00245    0.00332    0.07081
 51 Pd    0.02772    0.02167    0.03843
 52 Pd   -0.00313    0.02436   -0.07771
 53 Pd    0.03470   -0.09423   -0.06100
 54 Au   -0.04339    0.15170   -0.10870
 55 Pd   -0.07412   -0.09041   -0.03624
 56 Pd   -0.02803   -0.01240    0.16858
 57 Pd   -0.00839   -0.07034    0.08032
 58 Pd   -0.08589    0.09534    0.13240
 59 Pd    0.05272    0.00957    0.05392
 60 Au    0.05504    0.05189    0.13626
 61 Au   -0.01741   -0.00768    0.10741
 62 Pd    0.02957   -0.00131   -0.06704
 63 Au   -0.05703   -0.01917    0.13478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699932   -0.000947   10.026943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102195    2.438240   10.013426    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.510860   -0.009010    9.992103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935235    2.445696    9.970421    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.403600    3.280919   12.312237    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.923939    0.812775   12.324969    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.492528    3.282486   12.314103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092786    0.808496   12.304483    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531683    1.621545   14.655853    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.936517    4.095703   14.639446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388817    1.608395   14.653974    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.842441    4.109484   14.623934    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247972    4.933787   16.936011    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.809740    2.441318   17.020099    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395584    4.917648   17.037786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.928946    2.427203   16.959269    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.515268    4.915634    9.930975    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958505    7.411141   10.015574    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377835    4.936254    9.910989    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796476    7.407250   10.014859    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.185847    8.174896   12.324725    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812606    5.765006   12.334730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377275    8.202364   12.317032    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950537    5.777523   12.322105    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.400414    6.577713   14.609586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815105    8.988887   14.609400    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225239    6.557580   14.629090    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622069    8.997025   14.658670    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354784   -0.006317   16.937770    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614720    7.364940   16.931250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556516    0.000299   16.937022    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835427    7.373015   16.938609    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391687    0.004395    9.889288    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.824556    2.435666    9.986014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886215   -0.000181   10.010659    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296597    2.437557   10.021092    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697145    3.284712   12.302130    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285020    0.812157   12.297420    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.249617    3.267061   12.328435    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.848757    0.814173   12.330987    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210562    1.636719   14.620793    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628062    4.118938   14.621528    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699969    1.651746   14.616461    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098570    4.114244   14.622994    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507644    4.893434   16.958876    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132553    2.477791   16.955237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689802    4.896386   16.936678    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285284    2.482530   16.950790    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.237989    4.914791    9.936296    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623274    7.369319    9.995623    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702034    4.913335   10.013913    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133734    7.369855    9.998354    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562569    8.196940   12.318032    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121163    5.714509   12.331708    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062901    8.163864   12.331590    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626702    5.712642   12.336408    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034879    6.534251   14.648833    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478049    9.019656   14.632690    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517890    6.564977   14.608176    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942931    9.002039   14.591007    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.719602    0.009341   17.035098    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.957432    7.374216   17.018853    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859810    0.012560   16.944214    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.092138    7.369252   17.012871    ( 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 17:11:16  -187.980760  -2.14
iter:   2 17:14:27  -187.998252  -2.22  -2.17
iter:   3 17:17:40  -188.236069c -2.53  -2.19
iter:   4 17:20:55  -185.816701  -3.24  -2.13
iter:   5 17:24:09  -185.749087  -3.96  -2.84
iter:   6 17:27:23  -185.730621c -4.13  -2.98
iter:   7 17:30:44  -185.723438c -4.62  -3.04
iter:   8 17:34:03  -185.716263c -4.38  -3.18
iter:   9 17:37:22  -185.717566c -4.89  -3.31
iter:  10 17:40:42  -185.715246c -5.29  -3.33
iter:  11 17:44:01  -185.714255c -5.70  -3.41
iter:  12 17:47:24  -185.713524c -5.66  -3.50
iter:  13 17:50:42  -185.713523c -5.44  -3.61
iter:  14 17:54:02  -185.713388c -6.04  -3.73
iter:  15 17:57:22  -185.713419c -6.29  -3.82
iter:  16 18:00:42  -185.713605c -6.32  -3.83
iter:  17 18:04:03  -185.713368c -6.28  -3.77
iter:  18 18:07:24  -185.713062c -6.34  -3.97
iter:  19 18:10:42  -185.713048c -6.53  -4.09c
iter:  20 18:14:02  -185.712996c -6.62  -4.21c
iter:  21 18:17:23  -185.713020c -7.06  -4.32c
iter:  22 18:20:39  -185.713015c -7.09  -4.38c
iter:  23 18:23:56  -185.713043c -7.14  -4.29c
iter:  24 18:27:13  -185.713004c -7.74c -4.50c

Converged after 24 iterations.

Dipole moment: (-27.019425, -2.951384, -0.007178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -335.664005
Potential:      +62.318428
External:        +0.000000
XC:             +93.661756
Entropy (-ST):   -3.506329
Local:           -4.276019
--------------------------
Free energy:   -187.466169
Extrapolated:  -185.713004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45473    1.45738
  0   476     -0.43500    1.37598
  0   477     -0.42012    1.31038
  0   478     -0.40097    1.22146

  1   475     -0.39215    1.17915
  1   476     -0.37704    1.10517
  1   477     -0.35472    0.99396
  1   478     -0.34421    0.94144


Fermi level: -0.35593

No gap

Forces in eV/Ang:
  0 Pd   -0.00129   -0.00266   -0.07303
  1 Pd   -0.01520   -0.02449   -0.02443
  2 Pd    0.01634   -0.00083   -0.02173
  3 Pd   -0.00381   -0.00135    0.00997
  4 Au   -0.02492    0.01665   -0.04960
  5 Au    0.04815    0.03990   -0.04319
  6 Pd    0.07485   -0.02187   -0.00901
  7 Pd    0.03636    0.02012    0.05663
  8 Pd   -0.00248    0.01736   -0.07872
  9 Au    0.06417    0.02604    0.00810
 10 Pd    0.01039    0.05862   -0.02802
 11 Pd   -0.06507   -0.01312    0.07075
 12 Pd    0.00188   -0.00731    0.01571
 13 Au   -0.01518    0.02748    0.11229
 14 Au   -0.00220   -0.01427    0.08812
 15 Pd    0.01671    0.01898    0.04008
 16 Au    0.03620   -0.00197   -0.11772
 17 Pd    0.00665   -0.00274   -0.02962
 18 Au   -0.00171    0.00894   -0.10315
 19 Pd   -0.00782   -0.01014   -0.00910
 20 Pd    0.06124    0.01065    0.00130
 21 Pd   -0.03421   -0.06548   -0.11340
 22 Pd    0.00411   -0.02778    0.04451
 23 Pd    0.03663   -0.06399   -0.07587
 24 Pd   -0.04553   -0.05198    0.10283
 25 Pd   -0.07188    0.04616    0.04926
 26 Pd   -0.00983   -0.00029   -0.06295
 27 Pd    0.02773   -0.00896   -0.08875
 28 Pd   -0.00238   -0.02456    0.03344
 29 Pd    0.01046   -0.00887    0.05795
 30 Pd   -0.03186   -0.01757    0.03389
 31 Pd   -0.01992    0.01488   -0.01639
 32 Au   -0.00835   -0.00192   -0.10655
 33 Pd    0.01582    0.00566    0.00135
 34 Pd   -0.01047   -0.00326   -0.05163
 35 Pd    0.01246   -0.00844   -0.03017
 36 Pd   -0.00726   -0.02691    0.03219
 37 Pd   -0.00406    0.02204    0.07290
 38 Pd   -0.03722    0.00820   -0.04805
 39 Pd   -0.07817   -0.00023   -0.05425
 40 Pd   -0.00034    0.03692    0.03694
 41 Pd    0.00955   -0.04746   -0.02648
 42 Au   -0.02743   -0.04860    0.05994
 43 Pd    0.00551   -0.01816   -0.02078
 44 Pd    0.00437    0.02663   -0.00162
 45 Pd   -0.03293   -0.00037    0.01715
 46 Pd   -0.00174   -0.01946    0.04257
 47 Pd    0.01370   -0.00045   -0.02092
 48 Au   -0.02933   -0.00424   -0.09319
 49 Pd    0.01193    0.02512    0.03607
 50 Pd   -0.00574    0.02116    0.01052
 51 Pd   -0.00043    0.01721    0.02223
 52 Pd   -0.05404   -0.01623    0.01080
 53 Pd   -0.00050    0.05240   -0.03111
 54 Au   -0.00254    0.00141   -0.03734
 55 Pd    0.00215    0.04209   -0.05228
 56 Pd    0.03525    0.05856   -0.00256
 57 Pd   -0.01950   -0.06335    0.03693
 58 Pd   -0.00400    0.02364    0.10645
 59 Pd    0.05784    0.00651    0.11700
 60 Au    0.01080    0.00890    0.06821
 61 Au    0.00709   -0.00993    0.04359
 62 Pd    0.03885   -0.01725   -0.03543
 63 Au   -0.00696   -0.00585    0.11530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699153   -0.001515   10.022030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097107    2.432021   10.012186    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.509608   -0.010596    9.988366    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931431    2.443936    9.968344    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.402622    3.285613   12.302240    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.929550    0.813455   12.316760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.495778    3.282240   12.310556    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091146    0.808892   12.310077    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528240    1.621106   14.650341    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.945728    4.099573   14.643986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392094    1.613198   14.654562    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.838578    4.109353   14.635632    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252915    4.935465   16.935454    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808735    2.444495   17.044337    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.397900    4.914936   17.059833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927627    2.425895   16.965619    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.517481    4.915503    9.906387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959491    7.416437   10.014512    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377812    4.940555    9.886432    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795142    7.410595   10.016350    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192073    8.174492   12.325036    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810759    5.758948   12.317883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377712    8.202298   12.321118    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954918    5.773093   12.308833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396469    6.573420   14.624165    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806600    8.993912   14.614174    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226996    6.558680   14.621498    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624732    8.992432   14.649847    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351146   -0.010922   16.940447    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613405    7.362282   16.935415    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553910   -0.002092   16.939579    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.838540    7.375367   16.933892    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391688    0.003916    9.862397    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.831039    2.433871    9.984741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888032   -0.001047   10.005588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300305    2.433468   10.020967    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694567    3.282716   12.303201    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287049    0.813987   12.303235    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.251393    3.268806   12.321039    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.842708    0.810979   12.322994    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211190    1.642156   14.626677    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629244    4.115649   14.616975    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695838    1.644972   14.624609    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.094418    4.114513   14.619594    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.503694    4.894631   16.959400    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129171    2.480256   16.957476    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687604    4.891120   16.939611    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288025    2.486021   16.946707    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.236161    4.913792    9.916376    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623825    7.373342   10.000995    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701372    4.915913   10.018212    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135451    7.372359   10.001969    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557696    8.196049   12.317416    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122025    5.716898   12.327490    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062307    8.165786   12.325339    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624450    5.713709   12.330619    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037049    6.539602   14.654196    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475992    9.010764   14.639273    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513342    6.571379   14.622683    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950162    9.002410   14.603341    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.723800    0.012568   17.054016    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.957755    7.372963   17.032648    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864969    0.011430   16.937571    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.087412    7.367792   17.035728    ( 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 18:32:09  -186.321207  -2.60
iter:   2 18:35:26  -186.012369  -2.78  -2.41
iter:   3 18:38:42  -185.912379c -3.63  -2.68
iter:   4 18:41:59  -185.765417c -4.13  -2.66
iter:   5 18:45:18  -185.751691c -4.67  -3.03
iter:   6 18:48:36  -185.745777c -4.64  -3.20
iter:   7 18:51:55  -185.743828c -4.97  -3.36
iter:   8 18:55:22  -185.743444c -5.29  -3.49
iter:   9 18:58:47  -185.743322c -5.82  -3.57
iter:  10 19:02:16  -185.746910c -5.46  -3.61
iter:  11 19:05:46  -185.743275c -5.62  -3.43
iter:  12 19:09:14  -185.742810c -6.01  -3.74
iter:  13 19:12:44  -185.742633c -6.30  -3.89
iter:  14 19:16:15  -185.742611c -6.61  -3.95
iter:  15 19:19:45  -185.742450c -6.48  -4.02c
iter:  16 19:23:12  -185.742551c -6.45  -4.12c
iter:  17 19:26:36  -185.742443c -6.78  -4.00
iter:  18 19:29:59  -185.742357c -6.98  -4.29c
iter:  19 19:33:22  -185.742325c -7.44c -4.40c

Converged after 19 iterations.

Dipole moment: (-26.929894, -2.619407, -0.007680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -341.669325
Potential:      +67.341144
External:        +0.000000
XC:             +94.614876
Entropy (-ST):   -3.500633
Local:           -4.278704
--------------------------
Free energy:   -187.492642
Extrapolated:  -185.742325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45962    1.45972
  0   476     -0.43906    1.37495
  0   477     -0.42178    1.29840
  0   478     -0.40555    1.22281

  1   475     -0.39581    1.17609
  1   476     -0.37996    1.09835
  1   477     -0.36006    0.99917
  1   478     -0.34702    0.93404


Fermi level: -0.36023

No gap

Forces in eV/Ang:
  0 Pd    0.00636   -0.00412   -0.04693
  1 Pd    0.02142    0.01739   -0.01610
  2 Pd    0.02255    0.01150   -0.01164
  3 Pd    0.01617    0.01119   -0.01137
  4 Au    0.00070    0.00363   -0.00860
  5 Au    0.03137    0.04410   -0.01416
  6 Pd    0.05914    0.01998   -0.00636
  7 Pd    0.07022    0.01089    0.02571
  8 Pd    0.05664    0.04017   -0.04491
  9 Au   -0.01621    0.01291   -0.01429
 10 Pd    0.01105    0.02925   -0.01207
 11 Pd   -0.04322   -0.01310    0.00467
 12 Pd   -0.02943   -0.00650    0.01221
 13 Au   -0.00428   -0.03070    0.03544
 14 Au   -0.01810    0.01230    0.05183
 15 Pd    0.00650    0.01138    0.00035
 16 Au    0.00597   -0.01137   -0.03396
 17 Pd    0.00232   -0.02971   -0.02569
 18 Au   -0.00369   -0.02317   -0.06352
 19 Pd    0.00286   -0.02212   -0.01916
 20 Pd   -0.01589    0.02697    0.01709
 21 Pd   -0.03595   -0.03877   -0.02088
 22 Pd   -0.00772   -0.05938    0.06648
 23 Pd   -0.01138   -0.03469    0.00019
 24 Pd   -0.02486   -0.04838    0.00885
 25 Pd   -0.00993   -0.00450    0.03159
 26 Pd   -0.05301   -0.02422   -0.05795
 27 Pd   -0.00360    0.05777   -0.03093
 28 Pd    0.01304    0.01620    0.00585
 29 Pd    0.00989    0.00986    0.04169
 30 Pd    0.00002    0.00631    0.00183
 31 Pd   -0.03936   -0.00941    0.00270
 32 Au   -0.00561    0.01369   -0.05487
 33 Pd   -0.02476    0.00951   -0.01505
 34 Pd   -0.02300    0.00715   -0.03059
 35 Pd   -0.00492    0.01674   -0.04497
 36 Pd    0.03380   -0.01771    0.04540
 37 Pd   -0.06036   -0.02053    0.06387
 38 Pd   -0.09052    0.00468   -0.00336
 39 Pd   -0.03919    0.01783    0.00241
 40 Pd   -0.07917    0.00249   -0.00567
 41 Pd   -0.00935   -0.00243   -0.03286
 42 Au    0.01070   -0.00024    0.03121
 43 Pd    0.06516   -0.02089   -0.02685
 44 Pd    0.02668    0.01273   -0.00512
 45 Pd    0.00970   -0.01087    0.00888
 46 Pd    0.01712    0.01398    0.03699
 47 Pd   -0.02577   -0.02744    0.02481
 48 Au   -0.00590    0.00589   -0.05361
 49 Pd    0.00242   -0.00139   -0.01626
 50 Pd    0.00616    0.01063   -0.01253
 51 Pd   -0.00151   -0.00296   -0.01270
 52 Pd    0.01078   -0.00639    0.07648
 53 Pd    0.04428    0.02389   -0.00093
 54 Au    0.02323    0.00795   -0.00566
 55 Pd    0.00633    0.02462   -0.02913
 56 Pd    0.03341    0.01824   -0.02493
 57 Pd   -0.00275    0.01265    0.00699
 58 Pd    0.04239   -0.02949    0.02670
 59 Pd   -0.00575   -0.02680    0.06148
 60 Au   -0.01290   -0.01291    0.05873
 61 Au    0.01065   -0.00662    0.02849
 62 Pd    0.00428    0.00045   -0.00500
 63 Au    0.01668    0.00175    0.07456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699408   -0.002400   10.016117    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096896    2.430954   10.010370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511173   -0.010232    9.985213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931013    2.444259    9.964996    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.402768    3.289466   12.295124    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937121    0.816499   12.309545    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.502407    3.286666   12.306741    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096723    0.809330   12.314749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532843    1.625250   14.644879    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948469    4.103029   14.646009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395627    1.618207   14.655374    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.832480    4.108008   14.642718    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252465    4.936196   16.935661    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807841    2.441884   17.061242    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.397265    4.914881   17.078060    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.926902    2.425651   16.968222    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518386    4.913944    9.889824    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960243    7.416506   10.011998    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377428    4.940136    9.865403    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794817    7.410480   10.015536    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192155    8.177536   12.327180    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806367    5.751845   12.306715    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376720    8.196321   12.330275    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954946    5.767563   12.301409    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392045    6.565942   14.632537    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802023    8.995362   14.620144    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222138    6.556369   14.611695    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625002    8.996845   14.643446    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350295   -0.011011   16.941505    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613220    7.361941   16.940906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553360   -0.002122   16.939940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.836576    7.375139   16.931266    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391001    0.005219    9.841450    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.831782    2.433740    9.981845    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886841   -0.000696   10.000408    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301823    2.433096   10.016616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697338    3.280361   12.308128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281370    0.811318   12.312110    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242907    3.271093   12.316552    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.835704    0.810108   12.319130    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201256    1.644910   14.629430    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628605    4.115249   14.610696    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695606    1.641575   14.632859    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099342    4.112811   14.614779    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.504188    4.896134   16.959001    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129470    2.480479   16.959196    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688331    4.890097   16.944360    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286059    2.484872   16.947656    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.235063    4.913909    9.899557    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624107    7.375252   10.001333    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702081    4.918178   10.019508    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136542    7.373124   10.002095    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558036    8.195535   12.326071    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129153    5.718504   12.325002    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.064526    8.170411   12.320547    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622919    5.715090   12.324408    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041403    6.543116   14.656285    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474931    9.008505   14.643915    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515637    6.571464   14.633136    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952406    8.998915   14.615962    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.724716    0.013013   17.071863    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958913    7.371547   17.043963    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867638    0.011320   16.933375    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.086650    7.367143   17.056540    ( 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 19:38:04  -186.148045  -2.73
iter:   2 19:41:02  -185.901975  -3.01  -2.51
iter:   3 19:44:00  -185.830726c -3.85  -2.81
iter:   4 19:46:58  -185.793715c -4.26  -2.84
iter:   5 19:49:57  -185.765410c -4.78  -2.96
iter:   6 19:52:57  -185.760504c -4.65  -3.27
iter:   7 19:55:56  -185.759674c -5.11  -3.46
iter:   8 19:58:52  -185.759240c -5.58  -3.56
iter:   9 20:01:50  -185.758989c -5.89  -3.64
iter:  10 20:04:48  -185.760573c -5.75  -3.69
iter:  11 20:07:44  -185.759205c -5.74  -3.56
iter:  12 20:10:42  -185.758423c -6.18  -3.80
iter:  13 20:13:42  -185.758464c -6.65  -3.97
iter:  14 20:16:40  -185.758369c -6.78  -4.01c
iter:  15 20:19:29  -185.758279c -6.58  -4.09c
iter:  16 20:22:19  -185.758273c -6.66  -4.14c
iter:  17 20:25:09  -185.758208c -6.92  -4.11c
iter:  18 20:27:49  -185.758093c -7.24  -4.32c
iter:  19 20:30:38  -185.758127c -7.48c -4.42c

Converged after 19 iterations.

Dipole moment: (-26.711655, -2.676325, -0.006754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -346.161981
Potential:      +71.045260
External:        +0.000000
XC:             +95.403003
Entropy (-ST):   -3.494379
Local:           -4.297220
--------------------------
Free energy:   -187.505317
Extrapolated:  -185.758127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46308    1.46224
  0   476     -0.44240    1.37715
  0   477     -0.42177    1.28545
  0   478     -0.40955    1.22839

  1   475     -0.39780    1.17201
  1   476     -0.38177    1.09331
  1   477     -0.36256    0.99757
  1   478     -0.34881    0.92894


Fermi level: -0.36305

No gap

Forces in eV/Ang:
  0 Pd    0.00065    0.00195    0.03519
  1 Pd    0.01397    0.01937    0.00820
  2 Pd    0.00886    0.00759    0.00707
  3 Pd    0.01937    0.01389   -0.03344
  4 Au   -0.00965   -0.00498    0.01111
  5 Au   -0.00207    0.03484   -0.00905
  6 Pd    0.03633    0.00278   -0.02725
  7 Pd    0.02332    0.00104   -0.00995
  8 Pd    0.05217    0.02506   -0.01997
  9 Au   -0.01279   -0.01020   -0.01212
 10 Pd   -0.01635    0.01925   -0.00498
 11 Pd   -0.02268   -0.00372   -0.00698
 12 Pd   -0.02296   -0.01191   -0.01281
 13 Au   -0.00724   -0.00851    0.00103
 14 Au   -0.01148   -0.00875    0.02038
 15 Pd    0.01034    0.01772   -0.01013
 16 Au   -0.00446    0.00131    0.00194
 17 Pd   -0.00208   -0.02401    0.00189
 18 Au   -0.00552   -0.01820   -0.03159
 19 Pd    0.00084   -0.01406   -0.00526
 20 Pd   -0.03211    0.01776   -0.00431
 21 Pd   -0.01741    0.00407    0.00249
 22 Pd   -0.00401   -0.02365    0.01998
 23 Pd   -0.01202   -0.00277    0.00740
 24 Pd   -0.00081   -0.02886   -0.02562
 25 Pd    0.01622   -0.01649    0.02408
 26 Pd   -0.01771   -0.01057   -0.00969
 27 Pd   -0.01710    0.02706    0.01007
 28 Pd    0.00918    0.00456   -0.00383
 29 Pd    0.00502    0.01148   -0.02092
 30 Pd    0.00450    0.00403   -0.01798
 31 Pd   -0.01889   -0.01346    0.00956
 32 Au    0.00164    0.00316   -0.01407
 33 Pd   -0.02366    0.00775   -0.02968
 34 Pd   -0.00685    0.00216    0.01265
 35 Pd   -0.00281    0.01456    0.00614
 36 Pd    0.00386   -0.02675    0.00939
 37 Pd   -0.02164   -0.00723    0.01090
 38 Pd   -0.02762   -0.00538   -0.00551
 39 Pd    0.00165    0.01924   -0.00475
 40 Pd   -0.02411    0.00023   -0.01850
 41 Pd   -0.00191    0.01031    0.00030
 42 Au   -0.00751    0.01252    0.00565
 43 Pd    0.02735   -0.00827    0.00868
 44 Pd    0.01762    0.00139    0.00781
 45 Pd    0.00981   -0.01132   -0.00272
 46 Pd    0.00805    0.01842   -0.01353
 47 Pd   -0.02328   -0.00974    0.01603
 48 Au    0.01212    0.00582   -0.01094
 49 Pd   -0.00271   -0.00675   -0.02222
 50 Pd    0.00279   -0.00846   -0.00564
 51 Pd    0.00678   -0.00122   -0.01328
 52 Pd    0.03071   -0.00296    0.03872
 53 Pd    0.00923    0.03035    0.00544
 54 Au    0.01228   -0.03355    0.00979
 55 Pd    0.02344    0.01985   -0.01711
 56 Pd    0.00250   -0.00070   -0.02067
 57 Pd   -0.00869    0.00899    0.00356
 58 Pd    0.02661   -0.02730    0.00524
 59 Pd   -0.01254   -0.00965    0.03659
 60 Au   -0.01033   -0.01124    0.02860
 61 Au    0.00243    0.00298    0.02654
 62 Pd   -0.00879   -0.00791    0.02909
 63 Au    0.01205    0.00596    0.01883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699381   -0.002397   10.019436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097949    2.432462   10.011056    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.512510   -0.009431    9.985160    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932948    2.445910    9.959789    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401229    3.290504   12.293485    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.939676    0.820828   12.305300    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.508552    3.288285   12.301590    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099947    0.809363   12.314835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539686    1.629102   14.641148    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.949090    4.102859   14.645937    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394625    1.622347   14.655367    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827744    4.107237   14.645222    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250070    4.935037   16.933751    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.806466    2.440962   17.067432    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395986    4.913156   17.086541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927986    2.427743   16.968072    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518298    4.913814    9.884120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960246    7.414167   10.011885    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376662    4.938260    9.854578    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794641    7.409084   10.015064    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.189008    8.180431   12.326865    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803214    5.750117   12.302180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376031    8.192612   12.334642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953966    5.765394   12.298642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390514    6.560190   14.633234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802067    8.994366   14.625220    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219508    6.554802   14.608049    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623187    9.000311   14.642582    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350802   -0.011068   16.941442    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613602    7.362950   16.939374    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553471   -0.001882   16.937856    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.834302    7.373649   16.931253    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390944    0.005652    9.832853    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.829747    2.434551    9.977320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886059   -0.000536   10.000652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302255    2.434356   10.016897    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697855    3.276325   12.310077    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278234    0.810007   12.315498    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238462    3.271425   12.313615    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.833470    0.811526   12.316326    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196563    1.646220   14.628751    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628498    4.116214   14.609152    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694076    1.641386   14.636572    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102903    4.111534   14.614787    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506009    4.896785   16.959945    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130352    2.479317   16.959267    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689176    4.891637   16.943559    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283097    2.483879   16.949181    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.236078    4.914483    9.892803    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623915    7.375403    9.999326    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702538    4.917763   10.019765    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137882    7.373496   10.000971    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561493    8.195085   12.332208    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132013    5.722534   12.324351    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066139    8.168257   12.319534    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625066    5.717618   12.320079    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042697    6.544234   14.655448    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473297    9.007915   14.646393    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518747    6.569019   14.638179    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952307    8.997148   14.624942    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.724149    0.012187   17.080972    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.959374    7.371490   17.051033    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867690    0.010056   16.935401    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.087498    7.367565   17.065441    ( 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 20:34:49  -185.908589  -3.18
iter:   2 20:37:29  -185.823286  -3.41  -2.72
iter:   3 20:40:18  -185.791555c -4.23  -3.04
iter:   4 20:43:07  -185.776170c -4.69  -3.03
iter:   5 20:45:56  -185.765631c -5.21  -3.19
iter:   6 20:48:48  -185.763814c -5.09  -3.49
iter:   7 20:51:38  -185.763517c -5.48  -3.67
iter:   8 20:54:30  -185.763431c -6.03  -3.80
iter:   9 20:57:22  -185.763283c -6.35  -3.87
iter:  10 21:00:16  -185.764059c -6.05  -3.92
iter:  11 21:03:08  -185.763345c -6.31  -3.81
iter:  12 21:06:00  -185.763158c -6.73  -4.10c
iter:  13 21:08:55  -185.763207c -7.14  -4.20c
iter:  14 21:11:50  -185.763168c -7.27  -4.24c
iter:  15 21:14:47  -185.763089c -7.12  -4.31c
iter:  16 21:17:42  -185.763177c -7.10  -4.37c
iter:  17 21:20:38  -185.763090c -7.34  -4.28c
iter:  18 21:23:32  -185.763041c -7.64c -4.55c

Converged after 18 iterations.

Dipole moment: (-26.349766, -2.553072, -0.006563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -347.282975
Potential:      +71.908396
External:        +0.000000
XC:             +95.666781
Entropy (-ST):   -3.492455
Local:           -4.309015
--------------------------
Free energy:   -187.509268
Extrapolated:  -185.763041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46492    1.46460
  0   476     -0.44411    1.37919
  0   477     -0.42197    1.28069
  0   478     -0.41073    1.22816

  1   475     -0.39870    1.17041
  1   476     -0.38278    1.09222
  1   477     -0.36304    0.99379
  1   478     -0.34960    0.92672


Fermi level: -0.36429

No gap

Forces in eV/Ang:
  0 Pd   -0.00150    0.00151    0.04498
  1 Pd    0.01112    0.01387    0.00478
  2 Pd    0.00380    0.00513    0.00290
  3 Pd    0.01458    0.00803   -0.04023
  4 Au    0.01001    0.00045   -0.00317
  5 Au    0.00385   -0.01360   -0.00780
  6 Pd   -0.01054    0.00913   -0.01732
  7 Pd   -0.00001    0.00453    0.01283
  8 Pd   -0.00420    0.00540   -0.00633
  9 Au   -0.01886    0.00328   -0.00824
 10 Pd   -0.00325   -0.01367   -0.00487
 11 Pd    0.00424   -0.00070   -0.02678
 12 Pd   -0.01136   -0.00823   -0.01177
 13 Au   -0.00130   -0.01085   -0.01289
 14 Au   -0.01052    0.00062    0.00673
 15 Pd    0.00501    0.00652   -0.00269
 16 Au   -0.00789    0.00505    0.00951
 17 Pd   -0.00215   -0.01169    0.00676
 18 Au    0.00462   -0.01031   -0.01162
 19 Pd   -0.00222   -0.00913   -0.00709
 20 Pd   -0.00864    0.00922   -0.00698
 21 Pd    0.00563    0.00507    0.01200
 22 Pd   -0.00045    0.00421    0.01438
 23 Pd   -0.00951    0.00198    0.01424
 24 Pd    0.00347   -0.00255   -0.01854
 25 Pd    0.00499    0.00132    0.00453
 26 Pd   -0.00395   -0.00371   -0.00065
 27 Pd   -0.00623    0.01320   -0.00606
 28 Pd    0.00750    0.00454   -0.00534
 29 Pd    0.00298    0.00430   -0.03145
 30 Pd   -0.00018    0.01174   -0.01246
 31 Pd   -0.01100   -0.01735    0.01425
 32 Au    0.00226   -0.00711    0.01309
 33 Pd   -0.01357    0.00938   -0.02602
 34 Pd   -0.00032   -0.00080    0.02149
 35 Pd   -0.00733    0.00640    0.01138
 36 Pd    0.01140    0.00054    0.00688
 37 Pd   -0.00025   -0.00451    0.00794
 38 Pd   -0.00456    0.00809    0.00522
 39 Pd    0.00094    0.00101    0.00516
 40 Pd   -0.00244   -0.01042   -0.00843
 41 Pd   -0.00528    0.00516   -0.00199
 42 Au    0.01146   -0.00201   -0.00168
 43 Pd    0.00992   -0.00810   -0.00153
 44 Pd    0.00549   -0.00128    0.01425
 45 Pd    0.00421   -0.01186   -0.01161
 46 Pd    0.00453    0.01212   -0.02242
 47 Pd   -0.01263   -0.00251    0.00834
 48 Au    0.00239    0.00033    0.00596
 49 Pd   -0.00015    0.00142   -0.01950
 50 Pd    0.00789   -0.01288   -0.00432
 51 Pd    0.00620    0.00487   -0.00905
 52 Pd    0.01221    0.00617    0.02114
 53 Pd    0.00212   -0.01018    0.01329
 54 Au   -0.00506    0.01108    0.00884
 55 Pd    0.00468   -0.00455   -0.00206
 56 Pd    0.00023   -0.00909   -0.01141
 57 Pd   -0.00304    0.01793   -0.01087
 58 Pd    0.01283   -0.01527   -0.00456
 59 Pd   -0.00696    0.00233    0.01680
 60 Au   -0.00119    0.00191    0.00718
 61 Au    0.00514   -0.00711    0.02018
 62 Pd   -0.01888    0.00317    0.03300
 63 Au    0.00314   -0.00062   -0.00415

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.614    62.613   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    308.733   308.733   1.1% |
Hamiltonian:                                35.704     0.147   0.0% |
 Atomic:                                     4.907     2.536   0.0% |
  XC Correction:                             2.370     2.370   0.0% |
 Calculate atomic Hamiltonians:             22.093    22.093   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 8.467     8.467   0.0% |
LCAO initialization:                       250.635     0.490   0.0% |
 LCAO eigensolver:                          11.492     0.004   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.149     0.149   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.805     1.805   0.0% |
  Potential matrix:                          9.249     9.249   0.0% |
  Sum over cells:                            0.121     0.121   0.0% |
 LCAO to grid:                             235.920   235.920   0.8% |
 Set positions (LCAO WFS):                   2.733     0.598   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.576     1.576   0.0% |
  ST tci:                                    0.446     0.446   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.644     0.644   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                               27935.377  1135.551   4.0% |-|
 Davidson:                               24127.240  5133.570  17.9% |------|
  Apply H:                                1974.714  1944.802   6.8% |--|
   HMM T:                                   29.912    29.912   0.1% |
  Subspace diag:                          3898.970     0.051   0.0% |
   calc_h_matrix:                         2675.026   752.228   2.6% ||
    Apply H:                              1922.799  1889.056   6.6% |--|
     HMM T:                                 33.743    33.743   0.1% |
   diagonalize:                            110.021   110.021   0.4% |
   rotate_psi:                            1113.872  1113.872   3.9% |-|
  calc. matrices:                         8691.422  4856.089  16.9% |------|
   Apply H:                               3835.333  3772.933  13.1% |----|
    HMM T:                                  62.400    62.400   0.2% |
  diagonalize:                            2367.067  2367.067   8.2% |--|
  rotate_psi:                             2061.497  2061.497   7.2% |--|
 Density:                                 1678.369     0.011   0.0% |
  Atomic density matrices:                   4.145     4.145   0.0% |
  Mix:                                     636.890   636.890   2.2% ||
  Multipole moments:                         0.240     0.240   0.0% |
  Pseudo density:                         1037.083  1037.074   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              900.165     3.578   0.0% |
  Atomic:                                  178.625   122.220   0.4% |
   XC Correction:                           56.406    56.406   0.2% |
  Calculate atomic Hamiltonians:           512.642   512.642   1.8% ||
  Communicate:                               0.493     0.493   0.0% |
  Poisson:                                   1.951     1.951   0.0% |
  XC 3D grid:                              202.876   202.876   0.7% |
 Orthonormalize:                            94.052     0.004   0.0% |
  calc_s_matrix:                            16.083    16.083   0.1% |
  inverse-cholesky:                          2.287     2.287   0.0% |
  projections:                              51.907    51.907   0.2% |
  rotate_psi_s:                             23.771    23.771   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     114.410   114.410   0.4% |
-------------------------------------------------------------------
Total:                                             28708.212 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:24:19 2023
