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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 12:52:48 2023
Arch:   x86_64
Pid:    68231
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: 252.29 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    PAu    Pd     Au       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    AAu    Pd               
           Au    APd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 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 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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:23  -239.269494
iter:   2 13:01:48  -222.123002  -1.31  -1.20
iter:   3 13:04:10  -209.251446  -1.37  -1.27
iter:   4 13:06:23  -213.742057  -0.68  -1.35
iter:   5 13:08:41  -194.847876  -1.38  -1.55
iter:   6 13:11:03  -187.602217  -1.95  -1.77
iter:   7 13:13:26  -186.497367  -2.29  -1.84
iter:   8 13:15:34  -185.795044  -2.33  -1.93
iter:   9 13:17:56  -185.939785  -2.60  -2.04
iter:  10 13:20:21  -185.640520c -2.95  -2.11
iter:  11 13:22:44  -185.317970  -3.29  -2.17
iter:  12 13:25:00  -185.113032  -3.19  -2.24
iter:  13 13:27:12  -184.900908c -3.03  -2.34
iter:  14 13:29:34  -184.846864c -3.39  -2.50
iter:  15 13:31:55  -184.805178c -3.78  -2.55
iter:  16 13:34:20  -184.764623c -3.98  -2.60
iter:  17 13:36:45  -184.723167c -3.89  -2.68
iter:  18 13:39:10  -184.695948c -4.15  -2.84
iter:  19 13:41:35  -184.686875c -4.39  -2.99
iter:  20 13:43:58  -184.685236c -4.95  -3.07
iter:  21 13:46:23  -184.691774c -4.94  -3.11
iter:  22 13:48:46  -184.682105c -4.88  -3.09
iter:  23 13:51:08  -184.679688c -4.86  -3.18
iter:  24 13:53:30  -184.678542c -5.32  -3.26
iter:  25 13:55:51  -184.677617c -5.63  -3.29
iter:  26 13:58:13  -184.678543c -5.52  -3.35
iter:  27 14:00:36  -184.681096c -5.36  -3.41
iter:  28 14:02:55  -184.677373c -5.70  -3.39
iter:  29 14:05:51  -184.677342c -6.12  -3.53
iter:  30 14:08:17  -184.677393c -6.01  -3.63
iter:  31 14:10:40  -184.677238c -6.17  -3.70
iter:  32 14:13:02  -184.677245c -6.25  -3.79
iter:  33 14:15:31  -184.677375c -6.35  -3.86
iter:  34 14:18:00  -184.677054c -6.49  -3.87
iter:  35 14:20:25  -184.676973c -6.60  -3.87
iter:  36 14:22:54  -184.676811c -6.77  -4.04c
iter:  37 14:25:27  -184.676774c -6.93  -4.09c
iter:  38 14:27:50  -184.676665c -7.25  -4.13c
iter:  39 14:30:13  -184.676640c -7.20  -4.20c
iter:  40 14:32:44  -184.676433c -7.08  -4.19c
iter:  41 14:35:09  -184.676451c -7.33  -4.23c
iter:  42 14:37:37  -184.676360c -7.72c -4.35c

Converged after 42 iterations.

Dipole moment: (-28.983789, -1.284019, -0.010429) |e|*Ang

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

Kinetic:       -310.238734
Potential:      +42.235697
External:        +0.000000
XC:             +89.274468
Entropy (-ST):   -3.444930
Local:           -4.225327
--------------------------
Free energy:   -186.398825
Extrapolated:  -184.676360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44520    1.46965
  0   476     -0.41887    1.36096
  0   477     -0.41144    1.32823
  0   478     -0.38911    1.22523

  1   475     -0.37591    1.16175
  1   476     -0.36063    1.08658
  1   477     -0.33487    0.95800
  1   478     -0.32855    0.92652


Fermi level: -0.34328

No gap

Forces in eV/Ang:
  0 Pd   -0.13138    0.07293   -0.06819
  1 Pd    0.04220    0.00363    0.05445
  2 Au    0.10460    0.17357   -0.45145
  3 Pd    0.03281    0.11865    0.06912
  4 Pd   -0.44832   -0.05862   -0.09827
  5 Pd   -0.07964    0.07576    0.18468
  6 Pd    0.02825    0.01066    0.09118
  7 Pd    0.06830    0.08909    0.25597
  8 Pd    0.14924   -0.04445   -0.27253
  9 Pd   -0.27189   -0.04396   -0.23763
 10 Pd   -0.25947   -0.00040    0.11177
 11 Au   -0.37083   -0.25174   -0.03222
 12 Au    0.20339    0.14886    0.81116
 13 Pd   -0.03697   -0.29934    0.09341
 14 Au   -0.33754    0.06719    0.63300
 15 Pd    0.03238   -0.11296   -0.04332
 16 Pd    0.16071    0.00416    0.10659
 17 Pd   -0.15028   -0.02648    0.05069
 18 Pd   -0.17074   -0.14733   -0.06789
 19 Au   -0.10185   -0.03476   -0.63044
 20 Pd    0.21310    0.10067    0.36714
 21 Au   -0.13475    0.17607    0.02026
 22 Pd   -0.12261    0.07252    0.22900
 23 Pd   -0.22701   -0.01039    0.08613
 24 Pd   -0.20149    0.30839   -0.11698
 25 Pd    0.11273   -0.08077   -0.22124
 26 Pd    0.10021    0.50493   -0.04663
 27 Pd   -0.17890   -0.00409   -0.04489
 28 Pd   -0.09574    0.05282    0.00347
 29 Pd    0.04619    0.13036   -0.04997
 30 Pd    0.22910   -0.12169   -0.08021
 31 Pd    0.06753    0.13241   -0.03657
 32 Pd    0.05868   -0.04426   -0.04053
 33 Pd   -0.11343    0.05547   -0.18586
 34 Pd    0.00073   -0.13436   -0.15933
 35 Pd    0.05028   -0.05855   -0.18248
 36 Pd    0.33235   -0.00580    0.04325
 37 Au    0.38062   -0.20922   -0.03708
 38 Au    0.10553    0.05770   -0.39440
 39 Au   -0.36301   -0.10013   -0.20820
 40 Pd    0.06256   -0.17564    0.36227
 41 Au    0.50199    0.00131   -0.00090
 42 Pd    0.05159   -0.06093   -0.18648
 43 Pd    0.17638    0.12965   -0.23848
 44 Pd   -0.06204    0.11342   -0.05282
 45 Au    0.13221    0.17358    0.46621
 46 Pd    0.15070    0.17509    0.06695
 47 Pd   -0.09512   -0.09113    0.10816
 48 Pd    0.01710   -0.07225   -0.21108
 49 Pd    0.13689    0.01834    0.01315
 50 Au    0.00862    0.00782   -0.43628
 51 Pd    0.07027    0.10214    0.08733
 52 Pd    0.06641   -0.35382   -0.09939
 53 Pd    0.12617    0.05201    0.17291
 54 Pd   -0.13274   -0.16938   -0.04644
 55 Pd    0.19220    0.27840    0.06662
 56 Pd    0.02934    0.01368   -0.09969
 57 Au   -0.01311   -0.12905    0.21024
 58 Pd    0.06989   -0.13833   -0.09339
 59 Pd    0.07136   -0.15765   -0.01909
 60 Au   -0.11491   -0.17030    0.43267
 61 Pd   -0.12307   -0.02946   -0.04746
 62 Pd   -0.06142    0.03331    0.02877
 63 Pd    0.00388   -0.11853    0.00546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689134    0.007293    9.993181    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125256    2.457735   10.005445    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550261    0.017357    9.954855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961846    2.469237   10.006912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.332497    3.270634   12.307005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950601    0.826700   12.335300    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542626    3.277562   12.325951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127866    0.828033   12.342429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554724    1.633803   14.606412    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931376    4.091224   14.609902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351383    1.638208   14.644842    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759011    4.070446   14.630444    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235198    4.929630   17.031614    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792397    2.427438   16.959839    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.343575    4.921463   17.013798    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961803    2.446076   16.946166    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555871    4.915160   10.010659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943537    7.369468   10.005069    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360256    4.900011    9.993211    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.785908    7.368640    9.936956    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236168    8.201307   12.353547    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.782619    5.751475   12.318859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365068    8.198492   12.339732    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935864    5.732829   12.325446    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357180    6.583832   14.621967    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807367    9.002287   14.611541    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224879    6.603485   14.629002    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615732    9.009955   14.629176    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367756    0.005282   16.950844    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638241    7.385152   16.945501    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562710   -0.012169   16.942477    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802847    7.385357   16.946841    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383197   -0.004426    9.995947    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784750    2.462919    9.981414    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864816   -0.013436    9.984067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288535    2.451517    9.981752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735507    3.275916   12.321158    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.321570    0.798202   12.313124    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225411    3.282266   12.277392    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.759793    0.809111   12.296013    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221114    1.620684   14.669892    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.683822    4.095751   14.633575    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707431    1.632155   14.615017    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138674    4.108585   14.609817    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533596    4.926086   16.945216    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.134257    2.474730   16.997119    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717342    4.932253   16.957192    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273995    2.448259   16.961314    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216569    4.907519    9.978892    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647312    7.373950   10.001315    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703133    4.915527    9.956372    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128064    7.382330   10.008733    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546442    8.155858   12.306893    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133653    5.739069   12.334124    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039113    8.174302   12.312188    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652842    5.761708   12.323495    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055321    6.554361   14.623696    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469840    8.997460   14.654689    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546790    6.539159   14.624327    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965701    8.994599   14.631756    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690780   -0.017030   16.993765    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946258    7.369170   16.945752    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858601    0.003331   16.953375    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121424    7.360263   16.951044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:41:13  -193.029613  -1.43
iter:   2 14:43:45  -189.166217  -1.78  -1.91
iter:   3 14:46:13  -192.076319  -2.15  -2.04
iter:   4 14:48:47  -185.795245  -2.60  -1.91
iter:   5 14:51:17  -185.276329  -3.16  -2.35
iter:   6 14:53:45  -185.110534  -3.17  -2.55
iter:   7 14:56:29  -185.051213c -3.39  -2.69
iter:   8 14:59:03  -185.039984c -3.87  -2.84
iter:   9 15:01:37  -185.033850c -4.37  -2.93
iter:  10 15:04:09  -185.029343c -4.62  -3.02
iter:  11 15:06:42  -185.032930c -4.64  -3.09
iter:  12 15:09:16  -185.024300c -4.73  -3.08
iter:  13 15:11:47  -185.022867c -5.17  -3.28
iter:  14 15:14:23  -185.022757c -5.36  -3.38
iter:  15 15:16:58  -185.021926c -5.42  -3.43
iter:  16 15:19:33  -185.022203c -5.51  -3.55
iter:  17 15:22:07  -185.021661c -5.70  -3.56
iter:  18 15:24:41  -185.020651c -5.97  -3.59
iter:  19 15:27:15  -185.020585c -6.14  -3.76
iter:  20 15:29:51  -185.020424c -6.16  -3.83
iter:  21 15:32:25  -185.020460c -6.10  -3.89
iter:  22 15:35:02  -185.020551c -6.37  -3.99
iter:  23 15:37:38  -185.020473c -6.69  -4.04c
iter:  24 15:40:15  -185.020456c -6.95  -4.03c
iter:  25 15:42:49  -185.020485c -7.16  -4.13c
iter:  26 15:45:23  -185.020466c -7.00  -4.19c
iter:  27 15:47:57  -185.020517c -7.19  -4.25c
iter:  28 15:50:30  -185.020575c -7.38  -4.31c
iter:  29 15:53:04  -185.020548c -7.35  -4.36c
iter:  30 15:55:38  -185.020558c -7.53c -4.26c

Converged after 30 iterations.

Dipole moment: (-32.986837, -1.571812, -0.012616) |e|*Ang

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

Kinetic:       -324.434729
Potential:      +53.733438
External:        +0.000000
XC:             +91.630808
Entropy (-ST):   -3.452778
Local:           -4.223686
--------------------------
Free energy:   -186.746948
Extrapolated:  -185.020558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44651    1.44781
  0   476     -0.42600    1.36219
  0   477     -0.41527    1.31466
  0   478     -0.39795    1.23466

  1   475     -0.38296    1.16270
  1   476     -0.36770    1.08765
  1   477     -0.34130    0.95592
  1   478     -0.33709    0.93494


Fermi level: -0.35012

No gap

Forces in eV/Ang:
  0 Pd    0.02623   -0.01602   -0.04833
  1 Pd    0.03184    0.00653    0.06017
  2 Au    0.00588    0.00735   -0.13642
  3 Pd   -0.01309    0.01346    0.01770
  4 Pd   -0.09968    0.01775   -0.05867
  5 Pd   -0.11060   -0.04665   -0.06865
  6 Pd   -0.04282   -0.00753   -0.06886
  7 Pd    0.17398   -0.03673   -0.06839
  8 Pd   -0.07229    0.01406    0.06022
  9 Pd   -0.05563    0.04581    0.05144
 10 Pd   -0.05919   -0.09301    0.02329
 11 Au    0.06197    0.06725    0.17511
 12 Au   -0.02590    0.01127    0.20523
 13 Pd   -0.03463   -0.01698    0.08049
 14 Au   -0.02150    0.00518    0.21400
 15 Pd   -0.01919   -0.01430   -0.04758
 16 Pd    0.01902    0.00087    0.09450
 17 Pd   -0.00642   -0.02810    0.03331
 18 Pd   -0.04646   -0.01977   -0.01402
 19 Au   -0.01695    0.04125   -0.22424
 20 Pd   -0.01881    0.11565   -0.19722
 21 Au   -0.02285    0.06836   -0.07949
 22 Pd    0.09556   -0.04268   -0.11477
 23 Pd   -0.02167   -0.02623   -0.00613
 24 Pd   -0.03093   -0.05397    0.09504
 25 Pd   -0.06197    0.10265    0.06195
 26 Pd   -0.01483   -0.12663    0.13519
 27 Pd    0.07783    0.06540    0.01499
 28 Pd   -0.04586   -0.01536    0.01590
 29 Pd    0.07960    0.06042   -0.02626
 30 Pd    0.02569    0.00174   -0.10023
 31 Pd    0.00865    0.01080   -0.06114
 32 Pd   -0.02345   -0.01926   -0.06342
 33 Pd   -0.06222    0.01258   -0.13571
 34 Pd    0.00829   -0.02363   -0.03196
 35 Pd    0.04554   -0.05566   -0.11465
 36 Pd    0.12289    0.08008   -0.14459
 37 Au   -0.16598    0.01385   -0.02958
 38 Au    0.04062   -0.04013    0.00644
 39 Au    0.08549   -0.03831    0.04568
 40 Pd    0.01644   -0.02500   -0.06742
 41 Au   -0.15606    0.04317    0.08366
 42 Pd    0.13163   -0.08623    0.19652
 43 Pd    0.13298   -0.03140    0.03378
 44 Pd   -0.04210    0.04145   -0.05218
 45 Au    0.02356   -0.00485    0.11502
 46 Pd    0.08606    0.08353    0.03223
 47 Pd    0.02735   -0.00643    0.05962
 48 Pd   -0.01433    0.04175   -0.12585
 49 Pd   -0.02369    0.03191    0.01023
 50 Au    0.04891    0.00721   -0.16887
 51 Pd    0.01286   -0.00114    0.05557
 52 Pd   -0.05314   -0.00829    0.01787
 53 Pd   -0.02701   -0.01928   -0.07870
 54 Pd    0.01945    0.00291    0.02191
 55 Pd    0.05635   -0.00180   -0.06358
 56 Pd    0.05306    0.05494    0.01062
 57 Au   -0.01890   -0.02894   -0.04957
 58 Pd    0.00494   -0.01688    0.01928
 59 Pd   -0.00856   -0.00772    0.07879
 60 Au    0.03290    0.00822    0.14411
 61 Pd   -0.09773   -0.00278   -0.02150
 62 Pd   -0.03021   -0.06045    0.09198
 63 Pd    0.00146   -0.05258    0.01809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689890    0.006716    9.986901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129351    2.458495   10.012784    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552541    0.020882    9.933051    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960953    2.472555   10.009907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.314700    3.271624   12.299137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937433    0.822867   12.330813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538458    3.276919   12.319968    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147683    0.825479   12.339093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549287    1.634618   14.608608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921102    4.095466   14.611702    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.340921    1.628182   14.649111    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759848    4.073726   14.648800    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235611    4.933189   17.066494    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788084    2.420895   16.969981    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.335944    4.923080   17.046818    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960246    2.442757   16.940358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.560450    4.915320   10.022516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940479    7.366024   10.009456    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352562    4.895561    9.990633    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782478    7.372537    9.902873    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237497    8.215350   12.338083    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778036    5.761612   12.310615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373431    8.195037   12.330975    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.929956    5.729840   12.326142    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.350676    6.582874   14.630363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802466    9.012073   14.614731    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224860    6.597795   14.642831    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621300    9.016935   14.630084    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361308    0.004459   16.952612    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647543    7.393713   16.941886    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.569085   -0.013897   16.930417    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804842    7.388605   16.939679    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381596   -0.007198    9.988477    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.776262    2.465148    9.963868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865720   -0.018096    9.978115    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294233    2.444599    9.966528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.753978    3.284451   12.306264    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.309683    0.796400   12.309354    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.231449    3.278852   12.271876    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.763286    0.803407   12.297655    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223870    1.615225   14.668334    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.674915    4.100422   14.642574    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722423    1.621907   14.633250    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.155776    4.107244   14.609700    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528085    4.932337   16.938763    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.138877    2.476941   17.016850    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.728985    4.944008   16.961719    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275443    2.446131   16.969439    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215294    4.910880    9.962011    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646916    7.377676   10.002624    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.708537    4.916426    9.931311    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130555    7.383815   10.016094    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541763    8.149394   12.307253    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132731    5.737811   12.328369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039117    8.171948   12.313817    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661939    5.765897   12.317695    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061499    6.560494   14.623270    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467598    8.992311   14.652660    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548423    6.535163   14.624933    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965902    8.991285   14.639943    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692515   -0.018827   17.016101    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933792    7.368407   16.942689    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854379   -0.002656   16.963736    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121643    7.352733   16.953078    ( 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 15:59:24  -187.132217  -2.12
iter:   2 16:02:00  -185.896870  -2.39  -2.19
iter:   3 16:04:37  -186.937790  -2.80  -2.40
iter:   4 16:07:12  -185.183677  -3.26  -2.18
iter:   5 16:09:48  -185.116997  -4.02  -2.77
iter:   6 16:12:25  -185.097007c -3.95  -2.99
iter:   7 16:15:02  -185.091713c -4.55  -3.13
iter:   8 16:17:39  -185.089480c -4.70  -3.23
iter:   9 16:20:14  -185.089611c -5.17  -3.33
iter:  10 16:22:50  -185.091198c -5.36  -3.37
iter:  11 16:25:26  -185.088154c -5.35  -3.36
iter:  12 16:28:01  -185.087888c -5.64  -3.50
iter:  13 16:30:36  -185.087321c -5.66  -3.62
iter:  14 16:33:15  -185.087147c -6.00  -3.71
iter:  15 16:35:54  -185.087325c -6.29  -3.77
iter:  16 16:38:27  -185.087617c -6.19  -3.78
iter:  17 16:41:08  -185.086952c -6.19  -3.76
iter:  18 16:43:47  -185.087195c -6.27  -3.98
iter:  19 16:46:27  -185.086957c -6.59  -4.10c
iter:  20 16:49:07  -185.086893c -6.80  -4.18c
iter:  21 16:51:48  -185.086921c -6.95  -4.26c
iter:  22 16:54:30  -185.086950c -7.10  -4.30c
iter:  23 16:57:10  -185.086841c -7.20  -4.30c
iter:  24 16:59:51  -185.086894c -7.40c -4.44c

Converged after 24 iterations.

Dipole moment: (-31.503757, -0.887880, -0.014841) |e|*Ang

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

Kinetic:       -330.358313
Potential:      +58.633080
External:        +0.000000
XC:             +92.664099
Entropy (-ST):   -3.450910
Local:           -4.300305
--------------------------
Free energy:   -186.812349
Extrapolated:  -185.086894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45055    1.44468
  0   476     -0.43157    1.36544
  0   477     -0.41831    1.30665
  0   478     -0.40310    1.23622

  1   475     -0.38739    1.16083
  1   476     -0.36996    1.07496
  1   477     -0.34570    0.95381
  1   478     -0.34065    0.92865


Fermi level: -0.35494

No gap

Forces in eV/Ang:
  0 Pd    0.03358   -0.01112   -0.01839
  1 Pd    0.02344   -0.00999   -0.02034
  2 Au   -0.00986   -0.00521   -0.13436
  3 Pd   -0.02512   -0.02899   -0.04195
  4 Pd    0.08063   -0.00019    0.06071
  5 Pd    0.02615   -0.02121   -0.08455
  6 Pd   -0.00546   -0.01364   -0.01528
  7 Pd   -0.03509   -0.02307   -0.07928
  8 Pd   -0.05032    0.04205    0.06983
  9 Pd    0.09863    0.00576    0.07749
 10 Pd    0.02620    0.01340   -0.04577
 11 Au    0.00398    0.03635    0.07641
 12 Au   -0.01582   -0.01193    0.13028
 13 Pd   -0.00921    0.02076    0.04926
 14 Au    0.01722   -0.00972    0.12012
 15 Pd   -0.02008    0.02905   -0.01121
 16 Pd   -0.01908    0.00270    0.01313
 17 Pd    0.02204   -0.01721    0.00840
 18 Pd    0.01120    0.03089   -0.02902
 19 Au   -0.00482    0.00670   -0.14380
 20 Pd   -0.04310   -0.01479   -0.12501
 21 Au    0.06218   -0.02934   -0.03409
 22 Pd    0.04637    0.01008   -0.08662
 23 Pd    0.03426    0.00565    0.02173
 24 Pd    0.02760   -0.09067    0.06147
 25 Pd   -0.03187    0.00508    0.02795
 26 Pd   -0.02265   -0.08298    0.02144
 27 Pd    0.00764   -0.01239   -0.05142
 28 Pd    0.01701   -0.02136    0.04735
 29 Pd    0.04824    0.00894    0.00896
 30 Pd   -0.02723    0.01985   -0.03320
 31 Pd   -0.01328   -0.01266   -0.01449
 32 Pd   -0.00484    0.00411   -0.02715
 33 Pd   -0.00811   -0.01045   -0.04140
 34 Pd   -0.00721    0.00542   -0.02458
 35 Pd    0.01028   -0.01792   -0.06440
 36 Pd   -0.03681    0.00279   -0.00849
 37 Au    0.03330    0.02836    0.02113
 38 Au   -0.03369    0.04927    0.00510
 39 Au   -0.00781    0.04516   -0.00945
 40 Pd    0.00207    0.01797   -0.03408
 41 Au   -0.03410   -0.01728    0.04065
 42 Pd    0.02644    0.02679    0.08204
 43 Pd   -0.06710   -0.05361    0.04711
 44 Pd   -0.00143   -0.00393    0.01787
 45 Au   -0.00463   -0.00747    0.08243
 46 Pd    0.00229    0.01267    0.00405
 47 Pd    0.02060    0.02122    0.03270
 48 Pd   -0.01283    0.02130   -0.04898
 49 Pd   -0.03118    0.01206   -0.02035
 50 Au    0.00894    0.01257   -0.12424
 51 Pd   -0.01202   -0.01349    0.00632
 52 Pd   -0.00039    0.03000    0.05227
 53 Pd   -0.04683   -0.01730   -0.05718
 54 Pd    0.01118    0.04742    0.01021
 55 Pd   -0.03339   -0.05713   -0.04793
 56 Pd    0.01295   -0.03322    0.00166
 57 Au    0.03919    0.01472    0.00309
 58 Pd   -0.02358    0.03447   -0.01102
 59 Pd   -0.00536    0.02430    0.03373
 60 Au    0.01903    0.00745    0.11703
 61 Pd   -0.03849    0.00934    0.03236
 62 Pd   -0.03517   -0.03798    0.06020
 63 Pd    0.00070    0.01775    0.03656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693945    0.005436    9.981448    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134466    2.457445   10.013240    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552771    0.022693    9.903019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957363    2.470656   10.005773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.315829    3.271604   12.303736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935310    0.818934   12.318628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536248    3.274859   12.316104    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.151125    0.821883   12.328551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541201    1.640430   14.617291    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928829    4.097645   14.621509    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.338696    1.626066   14.645234    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.758297    4.078370   14.666337    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234930    4.933926   17.103480    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784875    2.419208   16.981366    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.333091    4.922821   17.080505    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957083    2.444703   16.936243    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.560687    4.915782   10.029698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941319    7.362125   10.012674    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.349949    4.897087    9.985181    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.779795    7.374768    9.865527    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233490    8.219518   12.317198    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783895    5.762730   12.302808    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382303    8.195534   12.317109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.930848    5.729369   12.329967    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.350584    6.572049   14.641362    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796889    9.016104   14.618384    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222394    6.587446   14.650929    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623375    9.017960   14.623079    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360475    0.001543   16.959842    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.658148    7.399174   16.941364    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.569357   -0.012646   16.920569    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804245    7.389013   16.934621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380682   -0.008016    9.981532    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771055    2.464953    9.950036    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865090   -0.020070    9.971344    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298224    2.439023    9.950472    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.758381    3.288164   12.299503    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.312062    0.798218   12.310529    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.229891    3.284657   12.267818    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.761214    0.806710   12.295641    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225653    1.614392   14.665406    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.669999    4.099898   14.651707    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.732311    1.621147   14.650503    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.154455    4.100192   14.614569    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525307    4.935007   16.938327    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.140929    2.477923   17.039021    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.734880    4.951535   16.964500    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278225    2.447612   16.977849    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213140    4.914661    9.947235    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643369    7.380924   10.000428    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.711955    4.918561    9.901485    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130346    7.383215   10.020440    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540298    8.148651   12.313930    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126754    5.735277   12.319369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039788    8.176429   12.315560    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662197    5.761518   12.309254    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065910    6.558437   14.622678    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472015    8.991458   14.653661    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546284    6.537420   14.623045    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965713    8.992287   14.647686    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.695064   -0.019626   17.043838    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.922775    7.369197   16.945619    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847476   -0.010023   16.976290    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121850    7.351426   16.958942    ( 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 17:03:45  -186.281518  -2.37
iter:   2 17:06:26  -185.614726  -2.50  -2.25
iter:   3 17:09:03  -185.466424  -3.31  -2.55
iter:   4 17:11:40  -185.196950c -3.77  -2.51
iter:   5 17:14:17  -185.138360c -4.34  -2.79
iter:   6 17:16:55  -185.126122c -4.26  -3.09
iter:   7 17:19:34  -185.124047c -4.79  -3.27
iter:   8 17:22:12  -185.122798c -5.07  -3.37
iter:   9 17:24:50  -185.122803c -5.59  -3.44
iter:  10 17:27:25  -185.127288c -5.37  -3.49
iter:  11 17:30:02  -185.123039c -5.39  -3.35
iter:  12 17:32:37  -185.121870c -5.78  -3.59
iter:  13 17:35:14  -185.121907c -6.04  -3.75
iter:  14 17:37:52  -185.121718c -6.27  -3.80
iter:  15 17:40:34  -185.121867c -6.19  -3.88
iter:  16 17:43:16  -185.121889c -6.26  -3.94
iter:  17 17:45:58  -185.121584c -6.47  -3.87
iter:  18 17:48:38  -185.121425c -6.66  -4.13c
iter:  19 17:51:20  -185.121432c -7.10  -4.24c
iter:  20 17:54:04  -185.121384c -7.12  -4.31c
iter:  21 17:56:47  -185.121373c -7.16  -4.39c
iter:  22 17:59:30  -185.121372c -7.39  -4.46c
iter:  23 18:02:12  -185.121380c -7.44c -4.37c

Converged after 23 iterations.

Dipole moment: (-31.433565, -0.131450, -0.015100) |e|*Ang

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

Kinetic:       -337.706728
Potential:      +64.713430
External:        +0.000000
XC:             +93.927191
Entropy (-ST):   -3.444632
Local:           -4.332958
--------------------------
Free energy:   -186.843696
Extrapolated:  -185.121380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45450    1.44016
  0   476     -0.43821    1.37222
  0   477     -0.42224    1.30151
  0   478     -0.40803    1.23558

  1   475     -0.39206    1.15889
  1   476     -0.37335    1.06660
  1   477     -0.35038    0.95191
  1   478     -0.34419    0.92107


Fermi level: -0.36001

No gap

Forces in eV/Ang:
  0 Pd    0.00297    0.00123   -0.02304
  1 Pd   -0.01653   -0.00258   -0.06033
  2 Au   -0.00869   -0.02058   -0.09360
  3 Pd    0.01260   -0.01543   -0.03748
  4 Pd    0.09180    0.01615    0.03347
  5 Pd    0.01473    0.01139   -0.05022
  6 Pd    0.04214   -0.00922    0.05948
  7 Pd   -0.06106   -0.00163   -0.02521
  8 Pd    0.00688    0.01739   -0.02148
  9 Pd    0.05476    0.00015    0.04322
 10 Pd    0.04591    0.02039   -0.01949
 11 Au    0.03656   -0.00184    0.04747
 12 Au    0.00489   -0.00648    0.05057
 13 Pd    0.01087    0.01571    0.01182
 14 Au    0.02770   -0.00102    0.06708
 15 Pd    0.00950    0.02611    0.01737
 16 Pd   -0.02012    0.00151   -0.02805
 17 Pd    0.01253    0.00862   -0.00189
 18 Pd    0.03311    0.01728   -0.00680
 19 Au    0.00657   -0.02246   -0.06919
 20 Pd   -0.03728   -0.06898   -0.03955
 21 Au    0.02698   -0.00794   -0.01430
 22 Pd    0.00575   -0.01418   -0.00205
 23 Pd    0.05811    0.00716    0.03820
 24 Pd    0.03037   -0.02069   -0.00401
 25 Pd   -0.01344   -0.05878   -0.03733
 26 Pd    0.00570   -0.01632   -0.04280
 27 Pd   -0.03767   -0.04305   -0.06817
 28 Pd    0.02672    0.01107    0.00727
 29 Pd   -0.01404   -0.02633    0.00140
 30 Pd   -0.02472    0.00619    0.00225
 31 Pd   -0.01285   -0.02511    0.02106
 32 Pd    0.00848    0.00584   -0.02172
 33 Pd    0.01784   -0.00150    0.01313
 34 Pd    0.00290    0.01159    0.01694
 35 Pd   -0.01392    0.01808    0.00225
 36 Pd   -0.10939   -0.02228    0.01655
 37 Au    0.04390    0.03867    0.01497
 38 Au   -0.01551    0.00763   -0.01786
 39 Au    0.02626    0.04943   -0.04148
 40 Pd   -0.00350    0.04234    0.02072
 41 Au   -0.01907   -0.02425    0.01139
 42 Pd   -0.04923    0.03280    0.01372
 43 Pd   -0.06956   -0.01505    0.02029
 44 Pd    0.01874   -0.01659    0.03249
 45 Au   -0.02828    0.00390    0.06498
 46 Pd   -0.04795   -0.03417    0.00690
 47 Pd   -0.00610    0.00790    0.02077
 48 Pd    0.00322   -0.00646   -0.02667
 49 Pd   -0.01609   -0.00910   -0.03755
 50 Au   -0.03245   -0.00877   -0.05126
 51 Pd   -0.01902    0.00357   -0.01492
 52 Pd    0.03811    0.05704    0.01412
 53 Pd   -0.03696   -0.01602   -0.01023
 54 Pd   -0.01103    0.01247   -0.00346
 55 Pd   -0.02622   -0.03448   -0.03033
 56 Pd   -0.02709   -0.04578   -0.02835
 57 Au    0.00451    0.04721    0.03336
 58 Pd   -0.01895   -0.00848   -0.01084
 59 Pd    0.05457    0.02769    0.01833
 60 Au   -0.02244    0.00310    0.05036
 61 Pd    0.02322    0.00755    0.03929
 62 Pd    0.00022    0.02446    0.02196
 63 Pd    0.00150    0.03649    0.02841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695932    0.004999    9.974953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134733    2.456952   10.006722    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552110    0.021102    9.875324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957771    2.468643    9.999924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.324928    3.274186   12.307928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.933396    0.818266   12.306454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540404    3.272747   12.321668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148643    0.819801   12.320644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538131    1.644928   14.617760    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936526    4.099477   14.631315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.342015    1.625694   14.642291    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.763532    4.080623   14.683223    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235330    4.934024   17.130307    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784335    2.419485   16.989086    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.334453    4.922954   17.108325    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957013    2.448231   16.935959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558959    4.916174   10.030930    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942693    7.361270   10.014490    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.351977    4.898979    9.981935    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.779098    7.373329    9.836004    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227145    8.214618   12.300836    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.788444    5.764418   12.296230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388129    8.192727   12.310065    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937998    5.729470   12.336635    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353341    6.565261   14.646470    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791901    9.011666   14.615276    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222340    6.580015   14.651015    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620309    9.014015   14.611581    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362406    0.001943   16.963552    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.661806    7.399242   16.940510    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567395   -0.011723   16.914800    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802703    7.386317   16.934211    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381127   -0.008122    9.974429    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.769872    2.465208    9.943249    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865538   -0.020128    9.970251    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298920    2.438115    9.942062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.748789    3.288382   12.295855    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.315561    0.803958   12.312061    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.228688    3.286587   12.262983    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.765515    0.813315   12.289787    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226365    1.618855   14.666688    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.663025    4.097525   14.658462    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.732253    1.622941   14.662651    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.148502    4.095428   14.619121    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525724    4.935004   16.941154    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.138647    2.479188   17.059704    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.732812    4.951920   16.967442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278685    2.448717   16.985377    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212583    4.915852    9.934738    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639776    7.381590    9.994782    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709824    4.918208    9.878967    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128180    7.383824   10.021501    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543949    8.155118   12.318167    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119343    5.731862   12.313500    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038563    8.179117   12.316073    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660757    5.756133   12.300809    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065023    6.552921   14.618480    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473445    8.996639   14.657955    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543310    6.536014   14.621177    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973337    8.995788   14.654797    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693240   -0.019744   17.064881    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.919537    7.370334   16.951315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844341   -0.010427   16.985916    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122179    7.354328   16.965279    ( 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 18:06:10  -185.986878  -2.56
iter:   2 18:08:55  -185.672055  -2.59  -2.32
iter:   3 18:11:41  -185.411571  -3.39  -2.55
iter:   4 18:14:12  -185.174693  -3.96  -2.57
iter:   5 18:16:50  -185.149187c -4.69  -2.94
iter:   6 18:19:32  -185.142592c -4.52  -3.16
iter:   7 18:22:15  -185.140616c -4.94  -3.31
iter:   8 18:24:51  -185.139356c -5.20  -3.44
iter:   9 18:27:33  -185.139380c -5.82  -3.53
iter:  10 18:30:17  -185.142804c -5.54  -3.56
iter:  11 18:33:02  -185.139575c -5.56  -3.44
iter:  12 18:35:45  -185.138697c -5.88  -3.64
iter:  13 18:38:29  -185.138848c -6.16  -3.85
iter:  14 18:41:10  -185.138691c -6.52  -3.91
iter:  15 18:43:44  -185.138617c -6.33  -4.00
iter:  16 18:46:25  -185.138797c -6.44  -4.11c
iter:  17 18:49:07  -185.138470c -6.72  -4.01c
iter:  18 18:51:49  -185.138356c -6.87  -4.22c
iter:  19 18:54:28  -185.138380c -7.36  -4.41c
iter:  20 18:57:16  -185.138323c -7.32  -4.46c
iter:  21 19:00:03  -185.138311c -7.30  -4.56c
iter:  22 19:02:50  -185.138345c -7.73c -4.66c

Converged after 22 iterations.

Dipole moment: (-31.154900, 0.167482, -0.015753) |e|*Ang

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

Kinetic:       -343.704886
Potential:      +69.646227
External:        +0.000000
XC:             +94.988282
Entropy (-ST):   -3.438369
Local:           -4.348783
--------------------------
Free energy:   -186.857529
Extrapolated:  -185.138345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45762    1.43792
  0   476     -0.44233    1.37412
  0   477     -0.42484    1.29657
  0   478     -0.41140    1.23411

  1   475     -0.39559    1.15817
  1   476     -0.37624    1.06269
  1   477     -0.35371    0.95017
  1   478     -0.34698    0.91664


Fermi level: -0.36369

No gap

Forces in eV/Ang:
  0 Pd   -0.01409    0.00196   -0.00532
  1 Pd   -0.01534    0.00925   -0.02481
  2 Au   -0.00796   -0.01105   -0.02838
  3 Pd    0.01668    0.00669   -0.00099
  4 Pd    0.04958    0.01817    0.01379
  5 Pd    0.01145    0.00939   -0.02302
  6 Pd    0.01949    0.01537    0.03481
  7 Pd   -0.03233    0.01553    0.00049
  8 Pd    0.02562   -0.02347   -0.03300
  9 Pd    0.02029   -0.00328    0.01992
 10 Pd    0.01684    0.01494   -0.00834
 11 Au    0.01207    0.00025    0.00457
 12 Au    0.00938    0.00269    0.00089
 13 Pd    0.01523    0.01064    0.00595
 14 Au    0.02198    0.00675    0.01428
 15 Pd    0.01024    0.00282    0.01594
 16 Pd   -0.00876   -0.00601   -0.00274
 17 Pd    0.00060    0.01130    0.00598
 18 Pd    0.01679    0.00291    0.01256
 19 Au    0.00093   -0.02229   -0.01323
 20 Pd   -0.00795   -0.03895   -0.00797
 21 Au    0.01316   -0.02463    0.00274
 22 Pd   -0.03520    0.00172    0.01820
 23 Pd    0.00564    0.00219    0.00880
 24 Pd    0.01444    0.01080   -0.01125
 25 Pd    0.01841   -0.04175   -0.03537
 26 Pd    0.01291    0.02130   -0.04861
 27 Pd   -0.04634   -0.02111   -0.03253
 28 Pd   -0.00470    0.02030   -0.02902
 29 Pd   -0.04107   -0.02433   -0.02499
 30 Pd   -0.01609    0.00038   -0.01515
 31 Pd   -0.00473   -0.01139    0.01988
 32 Pd    0.00790    0.00227   -0.00384
 33 Pd    0.02613    0.00434    0.01965
 34 Pd    0.01412    0.01120    0.02518
 35 Pd   -0.02428    0.02245    0.02204
 36 Pd   -0.04501   -0.01726    0.01573
 37 Au    0.04941   -0.00665    0.01159
 38 Au   -0.01849    0.01978   -0.01136
 39 Au   -0.00527   -0.00160   -0.01710
 40 Pd   -0.00378    0.01138    0.03852
 41 Au    0.00832   -0.00734   -0.00906
 42 Pd   -0.04090    0.01395   -0.01630
 43 Pd   -0.03803    0.00221    0.00324
 44 Pd    0.01361   -0.01050    0.02116
 45 Au   -0.01274   -0.00409    0.01548
 46 Pd   -0.04348   -0.03220    0.00037
 47 Pd   -0.02236   -0.00226    0.02280
 48 Pd    0.00627   -0.02038   -0.00881
 49 Pd    0.00644   -0.01681   -0.03621
 50 Au   -0.02531   -0.01187    0.00835
 51 Pd   -0.01314    0.00493   -0.00418
 52 Pd    0.02870    0.02345    0.00786
 53 Pd    0.01637   -0.01038    0.00311
 54 Pd   -0.00288    0.00347   -0.01870
 55 Pd   -0.01452   -0.00756   -0.02003
 56 Pd   -0.02161   -0.01370   -0.01505
 57 Au    0.00336    0.01220    0.01068
 58 Pd   -0.01239    0.00163    0.00504
 59 Pd    0.02759    0.01004    0.00766
 60 Au   -0.01218   -0.00093   -0.00668
 61 Pd    0.04341   -0.00402    0.01271
 62 Pd    0.02457    0.04634   -0.00785
 63 Pd   -0.00446    0.01777   -0.01116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695020    0.004895    9.973010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133296    2.458031   10.003275    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550940    0.019429    9.866737    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959554    2.469059    9.998935    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.332146    3.276959   12.310083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.933795    0.818689   12.300769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542827    3.274233   12.325780    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.145700    0.820894   12.318346    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539774    1.643007   14.615034    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940343    4.099800   14.636174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.344335    1.626711   14.640715    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766580    4.082040   14.687988    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236000    4.934261   17.135699    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785798    2.421086   16.991757    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.337551    4.923729   17.115660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957920    2.449157   16.937406    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557578    4.915498   10.031639    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943153    7.362205   10.015777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354080    4.899719    9.982837    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.779025    7.370870    9.828333    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224751    8.210134   12.294855    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.790947    5.761845   12.294788    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385785    8.192218   12.309591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939758    5.729552   12.338517    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.355528    6.564382   14.647116    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792691    9.007064   14.611515    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223544    6.579553   14.646481    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615161    9.011482   14.606033    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361810    0.004162   16.960865    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.658197    7.396759   16.937166    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565023   -0.011304   16.911126    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801867    7.384490   16.935974    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381848   -0.007969    9.972367    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772425    2.465773    9.943471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867369   -0.018813    9.972907    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296452    2.440186    9.942428    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.742721    3.287057   12.295904    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.320413    0.804313   12.313576    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226309    3.289183   12.261460    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.766436    0.813921   12.287542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226095    1.620824   14.670410    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.661075    4.096630   14.659209    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728576    1.624298   14.664661    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143734    4.094354   14.620918    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527102    4.933971   16.943780    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.136880    2.478575   17.065292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.727885    4.948705   16.968106    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276455    2.448733   16.989785    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213053    4.914075    9.930834    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639592    7.379956    9.989578    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706962    4.916846    9.875282    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126275    7.384309   10.021606    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547362    8.159217   12.320263    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119817    5.729826   12.311895    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038447    8.180374   12.314134    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.658921    5.753904   12.296340    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062815    6.550861   14.616329    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.474139    8.998690   14.659139    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541246    6.536260   14.621775    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977455    8.997675   14.657580    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692071   -0.019592   17.068317    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.923448    7.370032   16.953615    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846541   -0.005602   16.987338    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121678    7.356595   16.965054    ( 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 19:06:49  -185.352783  -3.20
iter:   2 19:09:35  -186.023869  -3.07  -2.65
iter:   3 19:12:19  -185.341657  -3.36  -2.36
iter:   4 19:15:03  -185.148653  -4.27  -2.69
iter:   5 19:17:48  -185.146018c -5.10  -3.37
iter:   6 19:20:32  -185.144451c -5.40  -3.49
iter:   7 19:23:16  -185.143935c -5.48  -3.58
iter:   8 19:26:03  -185.143531c -5.63  -3.71
iter:   9 19:28:50  -185.143277c -6.25  -3.85
iter:  10 19:31:37  -185.143987c -6.32  -3.94
iter:  11 19:34:23  -185.143595c -6.24  -3.85
iter:  12 19:37:09  -185.143249c -6.52  -3.96
iter:  13 19:39:55  -185.143298c -6.87  -4.20c
iter:  14 19:42:41  -185.143247c -7.24  -4.25c
iter:  15 19:45:18  -185.143194c -7.32  -4.30c
iter:  16 19:47:46  -185.143252c -7.29  -4.37c
iter:  17 19:50:13  -185.143174c -7.26  -4.37c
iter:  18 19:52:39  -185.143125c -7.49c -4.42c

Converged after 18 iterations.

Dipole moment: (-31.509183, -0.247617, -0.016837) |e|*Ang

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

Kinetic:       -345.441331
Potential:      +71.102335
External:        +0.000000
XC:             +95.263891
Entropy (-ST):   -3.437203
Local:           -4.349418
--------------------------
Free energy:   -186.861727
Extrapolated:  -185.143125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45887    1.43858
  0   476     -0.44350    1.37449
  0   477     -0.42558    1.29500
  0   478     -0.41250    1.23421

  1   475     -0.39676    1.15857
  1   476     -0.37748    1.06345
  1   477     -0.35469    0.94960
  1   478     -0.34797    0.91615


Fermi level: -0.36478

No gap

Forces in eV/Ang:
  0 Pd   -0.00450   -0.00111   -0.00050
  1 Pd    0.00127    0.00727    0.00422
  2 Au   -0.00796    0.00344    0.01162
  3 Pd    0.00262    0.00893    0.01810
  4 Pd   -0.00548    0.00198    0.01286
  5 Pd   -0.00679    0.00677   -0.01097
  6 Pd    0.00506    0.00665    0.01732
  7 Pd    0.01689    0.01323    0.00144
  8 Pd    0.00998   -0.01275   -0.02274
  9 Pd   -0.00824    0.00050    0.00915
 10 Pd   -0.00500    0.00709   -0.00831
 11 Au   -0.00559    0.00337    0.00190
 12 Au    0.00561    0.01113   -0.00778
 13 Pd   -0.00204    0.00822    0.00932
 14 Au    0.00546    0.00260   -0.00457
 15 Pd   -0.00087   -0.00541    0.00598
 16 Pd   -0.00411   -0.00416    0.00512
 17 Pd   -0.00706    0.00088    0.00384
 18 Pd   -0.00599    0.00149    0.01069
 19 Au   -0.00653   -0.00897    0.01396
 20 Pd   -0.00253   -0.00088   -0.02014
 21 Au   -0.01735    0.01469    0.00492
 22 Pd   -0.01097   -0.01724    0.01190
 23 Pd   -0.00993    0.00112    0.00753
 24 Pd   -0.00280    0.00983   -0.01158
 25 Pd    0.00979   -0.00677   -0.02137
 26 Pd    0.00421    0.01597   -0.03014
 27 Pd   -0.00825    0.00128   -0.01849
 28 Pd   -0.01924    0.00120   -0.03202
 29 Pd   -0.02460   -0.00430   -0.02205
 30 Pd   -0.00822    0.00001   -0.01632
 31 Pd    0.00499    0.00349    0.01005
 32 Pd    0.00060    0.00277   -0.00084
 33 Pd    0.01058   -0.00298    0.00597
 34 Pd    0.01094    0.00140    0.01661
 35 Pd   -0.01209    0.00462    0.02021
 36 Pd    0.00555   -0.00106    0.01246
 37 Au    0.00117    0.00589    0.01500
 38 Au    0.00381   -0.02211    0.01536
 39 Au    0.00095   -0.00861    0.01078
 40 Pd   -0.00467   -0.00175    0.00446
 41 Au    0.01087    0.00139   -0.01387
 42 Pd    0.00049   -0.00041   -0.00951
 43 Pd    0.00421    0.00160    0.00348
 44 Pd    0.00144   -0.00105    0.00112
 45 Au    0.00586   -0.00627   -0.01600
 46 Pd   -0.01193   -0.00727   -0.00340
 47 Pd   -0.00950    0.00199    0.02051
 48 Pd   -0.00001   -0.00897   -0.01386
 49 Pd    0.01079   -0.00788   -0.02152
 50 Au    0.00464   -0.00416    0.02191
 51 Pd    0.00229   -0.00385    0.00443
 52 Pd    0.00044   -0.00799    0.00916
 53 Pd    0.01724    0.00282    0.01239
 54 Pd    0.00066   -0.01297   -0.01149
 55 Pd    0.01773    0.01263   -0.00872
 56 Pd   -0.00064    0.00683   -0.01289
 57 Au   -0.00772   -0.01027   -0.00232
 58 Pd   -0.00247   -0.00268    0.01560
 59 Pd    0.00517   -0.00803    0.00838
 60 Au    0.01047   -0.00350   -0.02337
 61 Pd    0.01882   -0.00707   -0.00363
 62 Pd    0.01216    0.01232   -0.00745
 63 Pd   -0.00782    0.00444   -0.02369

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.567    55.566   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    259.552   259.552   1.0% |
Hamiltonian:                                29.547     0.138   0.0% |
 Atomic:                                     2.840     0.961   0.0% |
  XC Correction:                             1.880     1.880   0.0% |
 Calculate atomic Hamiltonians:             20.367    20.367   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 6.106     6.106   0.0% |
LCAO initialization:                       226.229     0.380   0.0% |
 LCAO eigensolver:                           9.756     0.004   0.0% |
  Calculate projections:                     0.172     0.172   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.122     0.122   0.0% |
  Orbital Layouts:                           2.229     2.229   0.0% |
  Potential matrix:                          7.016     7.016   0.0% |
  Sum over cells:                            0.106     0.106   0.0% |
 LCAO to grid:                             214.145   214.145   0.8% |
 Set positions (LCAO WFS):                   1.948     0.440   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.094     1.094   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.744     0.744   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               24574.594   942.395   3.7% ||
 Davidson:                               21212.507  4024.390  16.0% |-----|
  Apply H:                                1877.888  1847.256   7.3% |--|
   HMM T:                                   30.633    30.633   0.1% |
  Subspace diag:                          3405.008     0.045   0.0% |
   calc_h_matrix:                         2418.716   604.180   2.4% ||
    Apply H:                              1814.536  1784.464   7.1% |--|
     HMM T:                                 30.071    30.071   0.1% |
   diagonalize:                            112.169   112.169   0.4% |
   rotate_psi:                             874.079   874.079   3.5% ||
  calc. matrices:                         7777.966  4067.932  16.1% |-----|
   Apply H:                               3710.033  3650.356  14.5% |-----|
    HMM T:                                  59.677    59.677   0.2% |
  diagonalize:                            2584.761  2584.761  10.2% |---|
  rotate_psi:                             1542.494  1542.494   6.1% |-|
 Density:                                 1572.472     0.010   0.0% |
  Atomic density matrices:                   3.742     3.742   0.0% |
  Mix:                                     618.029   618.029   2.4% ||
  Multipole moments:                         0.227     0.227   0.0% |
  Pseudo density:                          950.464   950.455   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              776.667     3.368   0.0% |
  Atomic:                                  113.572    66.272   0.3% |
   XC Correction:                           47.299    47.299   0.2% |
  Calculate atomic Hamiltonians:           505.212   505.212   2.0% ||
  Communicate:                               0.512     0.512   0.0% |
  Poisson:                                   1.975     1.975   0.0% |
  XC 3D grid:                              152.029   152.029   0.6% |
 Orthonormalize:                            70.552     0.003   0.0% |
  calc_s_matrix:                            11.773    11.773   0.0% |
  inverse-cholesky:                          2.051     2.051   0.0% |
  projections:                              40.363    40.363   0.2% |
  rotate_psi_s:                             16.362    16.362   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      84.796    84.796   0.3% |
-------------------------------------------------------------------
Total:                                             25231.103 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 19:53:19 2023
