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

User:   lacmarco@node053.cluster
Date:   Mon Mar 27 13:37:53 2023
Arch:   x86_64
Pid:    1553
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 255.82 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    PPd    Au     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    APd    APd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    PAu    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Au     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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:45:28  -239.095339
iter:   2 13:47:58  -222.000670  -1.33  -1.20
iter:   3 13:50:27  -207.140489  -1.28  -1.27
iter:   4 13:52:58  -209.924873  -0.72  -1.37
iter:   5 13:55:29  -196.062981  -1.41  -1.58
iter:   6 13:58:08  -189.028171  -2.07  -1.75
iter:   7 14:00:47  -187.651875  -2.26  -1.83
iter:   8 14:03:20  -186.676424  -2.49  -1.88
iter:   9 14:06:00  -185.672864  -2.36  -1.96
iter:  10 14:08:36  -185.313150  -2.73  -2.08
iter:  11 14:11:10  -185.134665  -2.85  -2.15
iter:  12 14:13:48  -185.083648c -3.29  -2.23
iter:  13 14:16:12  -184.678789c -2.84  -2.28
iter:  14 14:18:19  -184.637871c -3.24  -2.45
iter:  15 14:20:28  -184.630370c -3.84  -2.53
iter:  16 14:22:36  -184.628904c -3.90  -2.60
iter:  17 14:24:52  -184.642058c -3.89  -2.61
iter:  18 14:26:59  -184.585987c -3.84  -2.66
iter:  19 14:29:04  -184.574228c -4.46  -2.86
iter:  20 14:31:10  -184.568771c -4.94  -2.94
iter:  21 14:33:18  -184.569297c -4.63  -3.02
iter:  22 14:35:26  -184.570259c -4.61  -3.11
iter:  23 14:37:38  -184.566924c -4.94  -3.19
iter:  24 14:39:46  -184.562807c -5.43  -3.31
iter:  25 14:42:23  -184.563140c -5.47  -3.50
iter:  26 14:45:53  -184.562030c -5.52  -3.53
iter:  27 14:48:28  -184.561890c -5.86  -3.69
iter:  28 14:50:55  -184.561677c -5.95  -3.79
iter:  29 14:53:23  -184.561907c -6.57  -3.82
iter:  30 14:55:51  -184.561751c -6.52  -3.87
iter:  31 14:58:19  -184.561646c -6.37  -3.91
iter:  32 15:00:47  -184.561686c -6.64  -4.05c
iter:  33 15:03:23  -184.561679c -6.82  -4.11c
iter:  34 15:05:54  -184.561601c -7.05  -4.23c
iter:  35 15:08:26  -184.561961c -6.80  -4.32c
iter:  36 15:10:55  -184.561625c -7.12  -4.14c
iter:  37 15:13:20  -184.561605c -7.64c -4.47c

Converged after 37 iterations.

Dipole moment: (-28.964245, -0.153875, 0.017043) |e|*Ang

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

Kinetic:       -296.468810
Potential:      +26.054465
External:        +0.000000
XC:             +92.122131
Entropy (-ST):   -3.526471
Local:           -4.506156
--------------------------
Free energy:   -186.324841
Extrapolated:  -184.561605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44991    1.45909
  0   478     -0.43900    1.41498
  0   479     -0.43056    1.37945
  0   480     -0.41062    1.29104

  1   477     -0.37839    1.13768
  1   478     -0.37193    1.10587
  1   479     -0.35895    1.04135
  1   480     -0.34473    0.97027


Fermi level: -0.35068

No gap

Forces in eV/Ang:
  0 Pd   -0.22543   -0.05202   -0.03304
  1 Pd   -0.22644    0.19906   -0.05718
  2 Au   -0.07195   -0.07480   -0.63871
  3 Au    0.12533    0.18998   -0.44600
  4 Pd    0.00583   -0.18295   -0.08970
  5 Pd    0.38671   -0.00795    0.07158
  6 Pd   -0.02842    0.23396   -0.24963
  7 Au   -0.31379    0.00009    0.01718
  8 Au   -0.01487   -0.16240    0.19813
  9 Au    0.07417   -0.08453   -0.21042
 10 Pd    0.27484   -0.18298   -0.05842
 11 Au    0.39907   -0.21949   -0.02340
 12 Pd    0.22697    0.05028    0.04690
 13 Pd    0.07506   -0.23507    0.07611
 14 Au    0.00653    0.13593    0.83727
 15 Pd    0.01784   -0.16056    0.23843
 16 Pd   -0.07368    0.13831    0.11031
 17 Pd   -0.01443    0.03389    0.10892
 18 Pd   -0.14207    0.04530   -0.06146
 19 Pd   -0.27404    0.08017   -0.10684
 20 Pd   -0.02810   -0.10021    0.23526
 21 Au   -0.17288    0.22894    0.03941
 22 Pd   -0.18483    0.01572    0.06046
 23 Pd   -0.10709    0.08510   -0.25118
 24 Pd    0.10441    0.48351   -0.06603
 25 Pd   -0.25766   -0.20651    0.11825
 26 Pd    0.09866    0.06186    0.09424
 27 Au    0.13620   -0.21040    0.01543
 28 Pd    0.10898    0.05219    0.04561
 29 Pd    0.01237   -0.10207    0.02067
 30 Pd   -0.09672   -0.05060    0.15557
 31 Pd    0.03418    0.11863   -0.04498
 32 Pd    0.28330   -0.00772    0.03737
 33 Pd    0.09411   -0.14215    0.04855
 34 Pd   -0.00861    0.01880    0.11777
 35 Pd    0.04677   -0.11676    0.06282
 36 Pd   -0.15909    0.11559   -0.07424
 37 Pd   -0.17711   -0.00289    0.07718
 38 Pd    0.18644   -0.35026    0.06622
 39 Pd    0.04194   -0.01883    0.07856
 40 Pd    0.08550   -0.16162   -0.05006
 41 Pd    0.02921   -0.00289   -0.03119
 42 Pd   -0.32955   -0.10579    0.09738
 43 Au   -0.47645    0.02037    0.01651
 44 Pd   -0.13765    0.00875    0.34289
 45 Pd   -0.10019   -0.05355    0.19332
 46 Pd   -0.10303    0.03658    0.04625
 47 Pd   -0.01801   -0.01370   -0.07563
 48 Au    0.01830   -0.25130   -0.62719
 49 Au    0.21334    0.01804   -0.47172
 50 Pd    0.19699   -0.12217    0.07795
 51 Pd    0.15938    0.00820    0.10624
 52 Pd    0.00760    0.08926   -0.07033
 53 Pd   -0.07462    0.03713   -0.23341
 54 Pd    0.20252    0.01232    0.07906
 55 Pd    0.30194   -0.07662    0.33901
 56 Pd   -0.18960    0.00009   -0.05305
 57 Pd    0.08811    0.14638   -0.06384
 58 Au   -0.02268    0.42411   -0.02431
 59 Pd    0.06190    0.12332   -0.04506
 60 Pd   -0.01420   -0.01165   -0.10589
 61 Pd   -0.00041    0.18103    0.08164
 62 Pd   -0.01490    0.02231   -0.10357
 63 Pd   -0.05767    0.05548    0.04857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679729   -0.005202    9.996696    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098392    2.477278    9.994282    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532606   -0.007480    9.936129    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971098    2.476370    9.955400    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377912    3.258201   12.307862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.997236    0.818329   12.323990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536959    3.299892   12.291869    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.089657    0.819133   12.318550    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538314    1.622008   14.653478    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965982    4.087167   14.612623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404814    1.619950   14.627823    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.836001    4.073672   14.631325    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237555    4.919772   16.955188    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803600    2.433865   16.958109    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377982    4.928337   17.034225    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960349    2.441316   16.974340    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532432    4.928576   10.011031    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957122    7.375505   10.010892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.363122    4.919274    9.993854    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.768690    7.380134    9.989316    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212048    8.181219   12.340359    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778806    5.756762   12.320773    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358846    8.192812   12.322879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947856    5.742378   12.291715    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387771    6.601343   14.627062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770328    8.989713   14.645490    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224724    6.559178   14.643090    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647242    8.989324   14.635209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388228    0.005219   16.955059    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634860    7.361909   16.952565    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530129   -0.005060   16.966055    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799511    7.383979   16.946000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.405659   -0.000772   10.003737    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805505    2.443157   10.004855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863882    0.001880   10.011777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288184    2.445696   10.006282    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686363    3.288055   12.309409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265797    0.818835   12.324551    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233503    3.241470   12.323455    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800288    0.817241   12.324688    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223409    1.622086   14.628659    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636543    4.095331   14.630546    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.669317    1.627669   14.643403    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.073391    4.097657   14.635317    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526036    4.915619   16.984787    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111017    2.452017   16.969830    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691969    4.918402   16.955123    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281707    2.456002   16.942934    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216688    4.889614    9.937281    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654956    7.373920    9.952828    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721971    4.902527   10.007795    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136974    7.372936   10.010624    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540561    8.200166   12.309799    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113574    5.737581   12.293492    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.072639    8.192472   12.324739    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663816    5.726206   12.350733    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033427    6.553001   14.628360    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479962    9.025002   14.627281    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.537533    6.595403   14.631234    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964755    9.022696   14.629159    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700851   -0.001165   16.939909    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958524    7.390219   16.958662    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863253    0.002231   16.940141    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.115269    7.377665   16.955355    ( 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 15:16:55  -195.367775  -1.42
iter:   2 15:19:28  -189.304367  -1.63  -1.84
iter:   3 15:22:01  -188.446588  -2.26  -2.07
iter:   4 15:24:33  -187.049249  -2.57  -2.03
iter:   5 15:27:05  -185.260658  -3.05  -2.12
iter:   6 15:29:37  -185.044513  -3.29  -2.47
iter:   7 15:32:09  -184.944527c -3.50  -2.61
iter:   8 15:34:17  -184.915346c -3.60  -2.76
iter:   9 15:36:28  -184.900968c -3.99  -2.87
iter:  10 15:38:55  -184.911742c -4.43  -3.00
iter:  11 15:41:18  -184.900927c -4.79  -2.98
iter:  12 15:44:21  -184.890123c -4.78  -3.03
iter:  13 15:47:22  -184.887712c -4.79  -3.21
iter:  14 15:50:21  -184.887791c -5.07  -3.30
iter:  15 15:53:05  -184.887522c -5.39  -3.39
iter:  16 15:55:39  -184.889393c -5.52  -3.44
iter:  17 15:58:09  -184.891858c -5.34  -3.39
iter:  18 16:00:37  -184.886282c -5.44  -3.29
iter:  19 16:03:04  -184.885782c -5.78  -3.62
iter:  20 16:05:32  -184.885576c -5.97  -3.72
iter:  21 16:08:14  -184.885508c -6.05  -3.77
iter:  22 16:10:42  -184.886119c -5.81  -3.87
iter:  23 16:13:08  -184.886650c -5.97  -3.86
iter:  24 16:15:33  -184.885509c -6.34  -3.65
iter:  25 16:18:02  -184.885591c -6.83  -4.11c
iter:  26 16:20:31  -184.885601c -7.19  -4.16c
iter:  27 16:23:00  -184.885705c -7.03  -4.21c
iter:  28 16:25:29  -184.885822c -7.14  -4.27c
iter:  29 16:28:03  -184.885884c -6.92  -4.32c
iter:  30 16:30:31  -184.885797c -7.04  -4.04c
iter:  31 16:33:00  -184.885830c -7.58c -4.38c

Converged after 31 iterations.

Dipole moment: (-26.959960, 0.002527, 0.020249) |e|*Ang

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

Kinetic:       -317.418526
Potential:      +44.395703
External:        +0.000000
XC:             +94.399015
Entropy (-ST):   -3.535294
Local:           -4.494375
--------------------------
Free energy:   -186.653477
Extrapolated:  -184.885830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45635    1.46356
  0   478     -0.44173    1.40427
  0   479     -0.43235    1.36432
  0   480     -0.41638    1.29313

  1   477     -0.38514    1.14478
  1   478     -0.37848    1.11200
  1   479     -0.36712    1.05564
  1   480     -0.35149    0.97753


Fermi level: -0.35598

No gap

Forces in eV/Ang:
  0 Pd   -0.11248   -0.01356   -0.01168
  1 Pd   -0.04933    0.01076   -0.03131
  2 Au   -0.01014    0.04396   -0.18938
  3 Au   -0.02261   -0.02575   -0.25354
  4 Pd    0.06793   -0.01729   -0.08405
  5 Pd   -0.03569   -0.00898   -0.12619
  6 Pd   -0.05270   -0.03742   -0.07222
  7 Au    0.06399    0.01796   -0.06342
  8 Au   -0.05807   -0.04234    0.00921
  9 Au    0.05782    0.12795    0.13182
 10 Pd    0.08002   -0.03627    0.05717
 11 Au   -0.03749    0.05044    0.14220
 12 Pd    0.04918    0.00525    0.04064
 13 Pd    0.02233   -0.04805    0.03857
 14 Au    0.00858    0.01145    0.24648
 15 Pd    0.03885   -0.01630    0.07934
 16 Pd   -0.02776    0.07628   -0.05299
 17 Pd   -0.02415    0.04580    0.00815
 18 Pd   -0.00658    0.02990   -0.03763
 19 Pd   -0.05327    0.01189   -0.02413
 20 Pd    0.04864    0.05476   -0.10403
 21 Au    0.09095   -0.10930   -0.11667
 22 Pd   -0.11749    0.08914   -0.03577
 23 Pd   -0.07070    0.03957   -0.00970
 24 Pd   -0.02459   -0.07832    0.12418
 25 Pd    0.00170    0.05016    0.02941
 26 Pd   -0.02324   -0.05880    0.07851
 27 Au   -0.00002    0.01710    0.09536
 28 Pd    0.02112   -0.00893    0.03270
 29 Pd    0.02204   -0.01205    0.07689
 30 Pd   -0.01779   -0.06075    0.09311
 31 Pd    0.02944    0.01487    0.03955
 32 Pd    0.09359    0.00795    0.03534
 33 Pd    0.06405   -0.06464    0.03761
 34 Pd    0.00824    0.00845    0.05674
 35 Pd    0.02379   -0.08536    0.01006
 36 Pd   -0.04351   -0.02284   -0.01412
 37 Pd   -0.07737   -0.04066    0.00445
 38 Pd    0.02601    0.00233   -0.09328
 39 Pd    0.06811   -0.02824    0.01636
 40 Pd    0.04955   -0.09698    0.03197
 41 Pd   -0.04989   -0.04161    0.03694
 42 Pd   -0.07461   -0.02687    0.03411
 43 Au    0.06844    0.01638    0.02624
 44 Pd   -0.03930   -0.00652    0.02681
 45 Pd   -0.05526   -0.01098    0.10134
 46 Pd   -0.03785    0.02814    0.07908
 47 Pd   -0.02947    0.00758   -0.02871
 48 Au    0.01720   -0.01905   -0.16025
 49 Au    0.02737   -0.06785   -0.12674
 50 Pd    0.00917   -0.01034    0.00916
 51 Pd    0.09461    0.02768    0.02278
 52 Pd    0.00031    0.06620   -0.02663
 53 Pd    0.01887    0.05520    0.02000
 54 Pd    0.06329   -0.01976   -0.05377
 55 Pd   -0.06185   -0.00621   -0.09594
 56 Pd    0.04676    0.01922    0.04278
 57 Pd    0.04654    0.04979    0.00494
 58 Au   -0.01703   -0.05837    0.02274
 59 Pd   -0.02761    0.08941   -0.01344
 60 Pd   -0.02255    0.00942   -0.01348
 61 Pd   -0.00776    0.07421    0.04775
 62 Pd    0.00914   -0.00633   -0.06110
 63 Pd   -0.05704    0.02818    0.00563

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.663821   -0.007457    9.994913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.089678    2.481216    9.989930    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530469   -0.003481    9.905818    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970223    2.476017    9.920388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385746    3.253737   12.297047    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.998425    0.817196   12.310560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530557    3.298805   12.280227    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.092690    0.821184   12.311545    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531484    1.614964   14.657227    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.973593    4.100622   14.624806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.417689    1.613319   14.633553    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.837154    4.076441   14.647239    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246258    4.921056   16.960465    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807171    2.425180   16.963548    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379050    4.931494   17.073758    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965027    2.437269   16.986643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528261    4.939166   10.006484    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954168    7.381194   10.013304    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360437    4.923303    9.988722    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.758879    7.382582    9.985107    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217217    8.186106   12.331686    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786834    5.747402   12.307992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.342918    8.203201   12.319619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938328    5.748053   12.287188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386385    6.598984   14.640338    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.767014    8.992627   14.650457    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223414    6.553309   14.653334    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.649094    8.988412   14.646303    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392122    0.004910   16.959412    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637544    7.359144   16.961623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526781   -0.012683   16.978801    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803337    7.387291   16.949902    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.420199    0.000031   10.008280    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814097    2.433844   10.009809    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864705    0.003100   10.019857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291536    2.434363   10.008286    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679231    3.287021   12.306787    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254554    0.814154   12.326109    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239010    3.236968   12.313708    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808633    0.813760   12.327625    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230229    1.608816   14.631627    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631246    4.090543   14.634339    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.656315    1.623161   14.648623    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.074718    4.099804   14.638537    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519676    4.914994   16.992515    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.103345    2.450034   16.984030    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686245    4.922112   16.964780    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278098    2.456680   16.938627    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218901    4.884019    9.910452    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.660984    7.366420    9.931940    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.725699    4.899684   10.009901    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.149943    7.376207   10.014671    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540699    8.208937   12.305802    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114712    5.744388   12.292597    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.082620    8.190384   12.319677    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660866    5.724454   12.344397    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036183    6.555195   14.632522    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486473    9.032678   14.626976    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535281    6.594513   14.633498    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962446    9.034581   14.627012    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698084   -0.000249   16.936929    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957632    7.401155   16.965223    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864093    0.001812   16.931756    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107973    7.381637   16.956659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:36:37  -187.717927  -2.14
iter:   2 16:39:08  -187.209516  -2.13  -2.12
iter:   3 16:41:39  -188.653258  -2.49  -2.21
iter:   4 16:43:52  -185.117776  -3.04  -2.05
iter:   5 16:45:55  -184.987983  -3.87  -2.72
iter:   6 16:47:57  -184.958594c -3.98  -2.91
iter:   7 16:50:01  -184.950844c -4.64  -3.02
iter:   8 16:52:06  -184.945940c -4.52  -3.12
iter:   9 16:54:10  -184.943205c -4.74  -3.21
iter:  10 16:56:14  -184.940677c -5.17  -3.31
iter:  11 16:58:20  -184.940474c -5.56  -3.43
iter:  12 17:00:25  -184.939844c -5.82  -3.45
iter:  13 17:02:28  -184.939019c -5.50  -3.53
iter:  14 17:04:26  -184.939354c -5.65  -3.63
iter:  15 17:06:32  -184.938908c -6.18  -3.71
iter:  16 17:08:40  -184.938721c -6.32  -3.75
iter:  17 17:11:18  -184.938782c -6.13  -3.84
iter:  18 17:14:15  -184.938900c -6.18  -3.87
iter:  19 17:17:10  -184.938353c -6.41  -3.95
iter:  20 17:20:01  -184.938454c -6.66  -4.16c
iter:  21 17:22:38  -184.938339c -6.91  -4.19c
iter:  22 17:25:19  -184.938335c -7.07  -4.26c
iter:  23 17:27:49  -184.938366c -6.96  -4.36c
iter:  24 17:30:44  -184.938413c -7.26  -4.43c
iter:  25 17:33:41  -184.938374c -7.79c -4.52c

Converged after 25 iterations.

Dipole moment: (-26.986610, 0.453236, 0.023797) |e|*Ang

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

Kinetic:       -323.562969
Potential:      +49.536987
External:        +0.000000
XC:             +95.401006
Entropy (-ST):   -3.536781
Local:           -4.545008
--------------------------
Free energy:   -186.706765
Extrapolated:  -184.938374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46072    1.46475
  0   478     -0.44555    1.40322
  0   479     -0.43761    1.36947
  0   480     -0.42107    1.29597

  1   477     -0.38861    1.14182
  1   478     -0.38238    1.11116
  1   479     -0.37109    1.05515
  1   480     -0.35545    0.97698


Fermi level: -0.36005

No gap

Forces in eV/Ang:
  0 Pd   -0.01605    0.00376   -0.03029
  1 Pd   -0.00289   -0.02494   -0.05377
  2 Au   -0.00529    0.00332   -0.10736
  3 Au   -0.01849   -0.00300   -0.14170
  4 Pd   -0.01808    0.00693   -0.01023
  5 Pd   -0.04774    0.01239   -0.08210
  6 Pd    0.03562   -0.03275   -0.00263
  7 Au    0.03702   -0.00817   -0.05770
  8 Au    0.02064    0.06711    0.01104
  9 Au    0.02801   -0.02773    0.06899
 10 Pd   -0.04768    0.05433    0.00671
 11 Au   -0.07491    0.00750    0.05128
 12 Pd   -0.01151   -0.00947    0.07924
 13 Pd    0.01188    0.01171    0.05011
 14 Au    0.00765   -0.00290    0.15059
 15 Pd    0.00433   -0.00090    0.00914
 16 Pd    0.00040    0.01578   -0.07396
 17 Pd   -0.00660    0.01660   -0.04842
 18 Pd   -0.00179    0.00097   -0.04004
 19 Pd    0.00725    0.01533   -0.00712
 20 Pd    0.02378    0.02780   -0.09483
 21 Au    0.02227   -0.02048   -0.01452
 22 Pd    0.02561   -0.01749    0.02884
 23 Pd    0.02061   -0.00615    0.04500
 24 Pd   -0.00095   -0.06248    0.04458
 25 Pd    0.02789    0.00807   -0.04163
 26 Pd   -0.02347   -0.00123   -0.01795
 27 Au   -0.01859    0.02172   -0.00180
 28 Pd   -0.00498   -0.01872    0.05474
 29 Pd    0.01119    0.01032    0.08172
 30 Pd    0.00227   -0.01333    0.07295
 31 Pd    0.00946   -0.01137    0.05898
 32 Pd    0.00743   -0.01438   -0.00637
 33 Pd    0.02135   -0.01260   -0.01660
 34 Pd    0.00424    0.00058   -0.03954
 35 Pd    0.01559   -0.03443   -0.03690
 36 Pd    0.00400   -0.02818    0.04739
 37 Pd    0.04220    0.01731    0.00021
 38 Pd   -0.02549    0.05925   -0.00972
 39 Pd   -0.01318    0.00871    0.03465
 40 Pd   -0.02737    0.06651    0.00004
 41 Pd   -0.00116   -0.01061   -0.00632
 42 Pd    0.06221    0.04331   -0.02846
 43 Au    0.06412   -0.05124    0.01920
 44 Pd   -0.01292    0.00083    0.00965
 45 Pd   -0.01911   -0.00241    0.04115
 46 Pd    0.00356    0.00282    0.05159
 47 Pd   -0.02231    0.01333    0.02839
 48 Au    0.00781   -0.00209   -0.10816
 49 Au   -0.00196   -0.00674   -0.06223
 50 Pd   -0.01354    0.00968   -0.01725
 51 Pd    0.02672    0.01984   -0.03709
 52 Pd   -0.01110   -0.00952    0.05260
 53 Pd   -0.00454    0.00636    0.05819
 54 Pd   -0.03117   -0.01271   -0.01711
 55 Pd   -0.05904    0.02283   -0.08384
 56 Pd    0.01402    0.00050    0.00936
 57 Pd   -0.00586   -0.05062    0.00033
 58 Au    0.01106   -0.00625    0.03646
 59 Pd   -0.00408   -0.07301   -0.00488
 60 Pd   -0.00860    0.01018    0.03522
 61 Pd   -0.01996    0.01973    0.02630
 62 Pd    0.00625   -0.02103    0.02257
 63 Pd   -0.01524    0.01297    0.00953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.654800   -0.008046    9.990107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.084973    2.480393    9.980978    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528625   -0.002000    9.877409    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968131    2.476494    9.886777    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386210    3.252082   12.291339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.994597    0.818380   12.295288    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532800    3.295330   12.274380    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.097008    0.820846   12.301513    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531670    1.620422   14.661072    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980411    4.101360   14.637170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.417481    1.617132   14.636189    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.829797    4.077270   14.659595    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249065    4.920533   16.973052    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810415    2.422363   16.972508    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380477    4.932962   17.112224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967373    2.434850   16.993525    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526426    4.945781    9.995683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952160    7.385606   10.008363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358489    4.925118    9.981276    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.754865    7.385905    9.982093    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222062    8.190998   12.317309    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791745    5.742542   12.301691    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.339594    8.204715   12.322566    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937055    5.749732   12.290169    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386311    6.592447   14.650639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768142    8.993651   14.647379    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220369    6.551362   14.655148    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648028    8.989839   14.650136    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393439    0.002607   16.968431    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640048    7.358973   16.975758    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525367   -0.017446   16.993817    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806140    7.387608   16.958842    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.427896   -0.001617   10.009271    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820495    2.428087   10.009658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865513    0.003714   10.018171    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295043    2.425137   10.004475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.676357    3.283545   12.311698    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.255141    0.814738   12.327103    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238612    3.241314   12.309271    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810117    0.813558   12.333661    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229524    1.611959   14.632436    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629343    4.087407   14.634706    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.658104    1.626692   14.647260    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.081137    4.093931   14.642312    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514962    4.914926   16.998370    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.097540    2.448722   16.995576    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684114    4.924010   16.975294    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273765    2.458609   16.940423    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220822    4.880410    9.883250    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.664016    7.362930    9.913745    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726292    4.899294   10.008795    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.158966    7.380041   10.011798    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539325    8.211306   12.310927    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114130    5.747868   12.298715    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083166    8.188023   12.316018    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653614    5.726430   12.332854    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038024    6.556050   14.634973    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488506    9.029537   14.626574    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535808    6.595603   14.638988    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961404    9.029881   14.625360    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695881    0.001361   16.939942    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954679    7.408639   16.971479    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865140   -0.000993   16.931171    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103037    7.385067   16.958640    ( 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 17:37:55  -185.942305  -2.52
iter:   2 17:40:17  -185.807930  -2.57  -2.30
iter:   3 17:43:01  -186.344358  -2.98  -2.41
iter:   4 17:45:41  -184.989651  -3.59  -2.24
iter:   5 17:48:13  -184.979171  -4.43  -3.04
iter:   6 17:50:48  -184.972143c -4.52  -3.13
iter:   7 17:53:22  -184.968818c -4.99  -3.27
iter:   8 17:55:57  -184.967285c -5.00  -3.39
iter:   9 17:58:33  -184.966973c -5.54  -3.52
iter:  10 18:01:10  -184.969555c -5.57  -3.57
iter:  11 18:03:47  -184.966636c -5.66  -3.44
iter:  12 18:06:23  -184.966343c -5.83  -3.72
iter:  13 18:09:00  -184.965748c -6.06  -3.89
iter:  14 18:11:09  -184.965783c -6.65  -3.98
iter:  15 18:13:15  -184.965514c -6.75  -4.08c
iter:  16 18:15:20  -184.965589c -6.44  -4.13c
iter:  17 18:17:24  -184.965312c -6.67  -3.94
iter:  18 18:19:30  -184.965210c -6.94  -4.25c
iter:  19 18:21:35  -184.965179c -7.36  -4.38c
iter:  20 18:23:40  -184.965277c -7.18  -4.43c
iter:  21 18:26:37  -184.965239c -7.43c -4.54c

Converged after 21 iterations.

Dipole moment: (-26.895139, 0.886261, 0.024414) |e|*Ang

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

Kinetic:       -330.823838
Potential:      +55.579630
External:        +0.000000
XC:             +96.616225
Entropy (-ST):   -3.530196
Local:           -4.572159
--------------------------
Free energy:   -186.730337
Extrapolated:  -184.965239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46440    1.46437
  0   478     -0.44909    1.40224
  0   479     -0.44220    1.37296
  0   480     -0.42495    1.29647

  1   477     -0.39137    1.13688
  1   478     -0.38537    1.10731
  1   479     -0.37396    1.05061
  1   480     -0.35856    0.97370


Fermi level: -0.36383

No gap

Forces in eV/Ang:
  0 Pd    0.04332   -0.00580   -0.02442
  1 Pd    0.02332   -0.01269   -0.03261
  2 Au    0.00338   -0.01153   -0.05227
  3 Au   -0.00007    0.00970   -0.03843
  4 Pd   -0.05913    0.01519   -0.01516
  5 Pd   -0.03275    0.02402   -0.04138
  6 Pd    0.05841    0.00401   -0.02309
  7 Au    0.03099   -0.01705   -0.03515
  8 Au    0.03528   -0.00438    0.00712
  9 Au   -0.00666   -0.01730    0.03478
 10 Pd   -0.07065    0.00540   -0.00073
 11 Au   -0.02147    0.02417    0.02237
 12 Pd   -0.03014   -0.00129    0.04572
 13 Pd   -0.01096    0.02221    0.04456
 14 Au   -0.01154   -0.00178    0.06679
 15 Pd   -0.00821    0.00550    0.00830
 16 Pd    0.00932   -0.02170   -0.01742
 17 Pd    0.01291   -0.00921   -0.01815
 18 Pd    0.00426   -0.00999   -0.01183
 19 Pd    0.02571    0.00222    0.00289
 20 Pd    0.00650    0.00624   -0.05884
 21 Au   -0.01903    0.01513    0.00883
 22 Pd    0.07346   -0.05916    0.01817
 23 Pd    0.04142   -0.03351    0.02767
 24 Pd    0.02657   -0.03818    0.03227
 25 Pd    0.03667    0.00040   -0.02280
 26 Pd    0.00397    0.02051   -0.02380
 27 Au   -0.02638    0.02683   -0.02207
 28 Pd   -0.01599   -0.00262    0.02266
 29 Pd   -0.00946    0.01142    0.02673
 30 Pd    0.00414    0.02001    0.00923
 31 Pd   -0.00745   -0.01313    0.02895
 32 Pd   -0.03907   -0.00724   -0.02010
 33 Pd   -0.01959    0.01934   -0.02035
 34 Pd   -0.00114   -0.00740   -0.03155
 35 Pd    0.00234    0.02525   -0.02562
 36 Pd    0.03824    0.00940    0.00994
 37 Pd    0.05100    0.02269    0.00784
 38 Pd   -0.03956    0.06066    0.00506
 39 Pd   -0.03769    0.02084    0.01928
 40 Pd   -0.02883    0.06153    0.00283
 41 Pd    0.00818    0.05106    0.00198
 42 Pd    0.06689   -0.00521   -0.01184
 43 Au    0.02018    0.00926    0.02473
 44 Pd    0.01201    0.00231    0.01140
 45 Pd    0.00531   -0.00198    0.01428
 46 Pd    0.01896   -0.01149    0.00151
 47 Pd   -0.00170    0.00243    0.02819
 48 Au   -0.01037    0.00210   -0.04606
 49 Au   -0.00878    0.02312   -0.02599
 50 Pd   -0.00469    0.00396    0.00406
 51 Pd   -0.02082   -0.00252   -0.02320
 52 Pd   -0.00044   -0.03089    0.02080
 53 Pd   -0.00514   -0.04543    0.02379
 54 Pd   -0.06810   -0.00014   -0.00524
 55 Pd   -0.01920    0.01744   -0.04303
 56 Pd   -0.03839   -0.03869    0.00383
 57 Pd   -0.05502   -0.01332    0.02050
 58 Au    0.01783   -0.05441    0.04034
 59 Pd    0.03052   -0.03310    0.02094
 60 Pd    0.00589    0.00672    0.00978
 61 Pd   -0.00205   -0.02898    0.02362
 62 Pd   -0.00074   -0.00269    0.02644
 63 Pd    0.00761   -0.00673    0.02094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.654900   -0.009517    9.984726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.085028    2.479131    9.972589    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528082   -0.002389    9.854747    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.967297    2.477990    9.863520    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379481    3.252805   12.285190    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988998    0.821958   12.281844    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540575    3.294610   12.266868    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.103362    0.818713   12.291901    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535404    1.620124   14.664093    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983165    4.101783   14.648472    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.409936    1.617782   14.638056    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.824669    4.081496   14.669894    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247428    4.920444   16.984657    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810610    2.422870   16.982821    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379502    4.933825   17.142037    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967883    2.434032   16.999388    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526328    4.946926    9.988856    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952770    7.386838   10.004687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357918    4.925081    9.976178    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.755258    7.387784    9.980689    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225561    8.194408   12.302630    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.792168    5.741324   12.298404    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.345818    8.198826   12.325464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940647    5.746630   12.294133    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389818    6.584517   14.661162    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773035    8.994581   14.644144    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219715    6.552509   14.654380    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.644312    8.993908   14.650419    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392371    0.001443   16.975422    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640036    7.359982   16.985896    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524827   -0.017637   17.002494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806739    7.386513   16.966600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.427716   -0.003020   10.007629    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821469    2.427133   10.007697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865771    0.003100   10.014751    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297171    2.423517   10.000009    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679451    3.283584   12.314157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260345    0.817232   12.328860    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233964    3.250409   12.306650    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806879    0.815772   12.338938    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226553    1.619084   14.633678    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628854    4.092734   14.635852    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.665587    1.626170   14.646186    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.086260    4.093798   14.647688    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513882    4.915111   17.003457    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094902    2.447618   17.004155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684984    4.923721   16.980798    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271415    2.459705   16.944152    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220400    4.878405    9.862553    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.664964    7.363626    9.899997    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726583    4.899151   10.009450    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161483    7.381560   10.008388    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538852    8.209412   12.314732    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113424    5.743860   12.303854    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075641    8.186835   12.313108    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648016    5.729190   12.321817    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033657    6.551243   14.637120    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482616    9.028175   14.629298    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538070    6.588084   14.646944    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964974    9.026031   14.627384    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695464    0.003014   16.941694    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953264    7.409099   16.978164    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865534   -0.002354   16.933076    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101087    7.386002   16.962528    ( 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 18:30:56  -185.703278  -2.64
iter:   2 18:33:52  -185.311500  -2.68  -2.37
iter:   3 18:36:38  -185.144417  -3.60  -2.64
iter:   4 18:39:06  -184.999643c -4.22  -2.65
iter:   5 18:41:33  -184.989965c -4.70  -3.05
iter:   6 18:44:01  -184.983002c -4.68  -3.18
iter:   7 18:46:28  -184.981163c -4.90  -3.36
iter:   8 18:48:56  -184.980312c -5.37  -3.50
iter:   9 18:51:27  -184.980469c -5.87  -3.57
iter:  10 18:53:55  -184.984476c -5.50  -3.59
iter:  11 18:56:26  -184.980074c -5.59  -3.40
iter:  12 18:58:55  -184.979611c -6.05  -3.83
iter:  13 19:01:25  -184.979759c -6.49  -3.95
iter:  14 19:03:53  -184.979504c -6.71  -4.01c
iter:  15 19:06:20  -184.979500c -6.63  -4.06c
iter:  16 19:08:49  -184.979457c -6.65  -4.14c
iter:  17 19:11:25  -184.979289c -6.96  -4.04c
iter:  18 19:14:02  -184.979171c -7.15  -4.28c
iter:  19 19:16:38  -184.979224c -7.30  -4.35c
iter:  20 19:19:14  -184.979137c -7.26  -4.41c
iter:  21 19:21:48  -184.979150c -7.37  -4.47c
iter:  22 19:24:23  -184.979161c -7.80c -4.54c

Converged after 22 iterations.

Dipole moment: (-26.115548, 1.271014, 0.026335) |e|*Ang

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

Kinetic:       -336.505977
Potential:      +60.292430
External:        +0.000000
XC:             +97.588968
Entropy (-ST):   -3.524722
Local:           -4.592221
--------------------------
Free energy:   -186.741522
Extrapolated:  -184.979161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46683    1.46313
  0   478     -0.45170    1.40165
  0   479     -0.44540    1.37489
  0   480     -0.42776    1.29672

  1   477     -0.39328    1.13273
  1   478     -0.38765    1.10498
  1   479     -0.37608    1.04750
  1   480     -0.36044    0.96931


Fermi level: -0.36658

No gap

Forces in eV/Ang:
  0 Pd    0.04314   -0.00418   -0.00735
  1 Pd    0.02765   -0.00323   -0.01891
  2 Au    0.00915   -0.00031   -0.02869
  3 Au    0.00704    0.00140    0.00074
  4 Pd   -0.03798    0.01241    0.00694
  5 Pd   -0.01052    0.01781   -0.02423
  6 Pd    0.02791    0.01000   -0.00787
  7 Au    0.00917    0.00102   -0.01633
  8 Au    0.00171    0.01520   -0.01457
  9 Au   -0.00974   -0.03689    0.00393
 10 Pd   -0.02773    0.01235   -0.00222
 11 Au    0.00427   -0.00489   -0.00047
 12 Pd   -0.02297    0.00618    0.01827
 13 Pd   -0.02183    0.01745    0.01993
 14 Au   -0.01345   -0.00841    0.01694
 15 Pd   -0.01010    0.00936    0.01928
 16 Pd    0.01057   -0.01869    0.01280
 17 Pd    0.01227   -0.01923    0.01696
 18 Pd    0.00670   -0.00539   -0.00731
 19 Pd    0.02657   -0.01561   -0.01475
 20 Pd    0.00260   -0.00968   -0.02256
 21 Au   -0.01473    0.01031    0.01537
 22 Pd    0.04286   -0.03591    0.00674
 23 Pd    0.01875   -0.01660    0.00806
 24 Pd    0.02654    0.00485    0.02644
 25 Pd    0.02011   -0.02460   -0.00352
 26 Pd    0.01357    0.03443   -0.01561
 27 Au   -0.00667   -0.02367   -0.02516
 28 Pd   -0.01471    0.00467    0.00335
 29 Pd   -0.01703    0.00824   -0.01585
 30 Pd    0.00066    0.02081   -0.01304
 31 Pd   -0.00968   -0.00266    0.00718
 32 Pd   -0.03558    0.00805   -0.02296
 33 Pd   -0.02811    0.01660   -0.01191
 34 Pd   -0.00062   -0.00162    0.01247
 35 Pd   -0.00906    0.03706    0.00415
 36 Pd    0.03457    0.01143   -0.00473
 37 Pd    0.01700    0.01349   -0.00176
 38 Pd   -0.02082    0.02448    0.00802
 39 Pd   -0.01812    0.01200   -0.00897
 40 Pd   -0.00945    0.03011    0.00231
 41 Pd    0.00646    0.03035    0.00022
 42 Pd    0.03135    0.00181   -0.00391
 43 Au   -0.00679   -0.02179    0.00616
 44 Pd    0.01867   -0.00390    0.03931
 45 Pd    0.01645    0.00086   -0.00842
 46 Pd    0.00743   -0.01171   -0.00887
 47 Pd    0.00835   -0.00329    0.00265
 48 Au   -0.01230    0.01160   -0.00248
 49 Au   -0.00600    0.01099   -0.01696
 50 Pd   -0.00116    0.00463    0.00381
 51 Pd   -0.03263   -0.01753    0.00906
 52 Pd   -0.00165   -0.02891    0.01662
 53 Pd    0.00492   -0.02440   -0.00706
 54 Pd   -0.03385   -0.00088    0.00214
 55 Pd    0.00379    0.00542   -0.02149
 56 Pd   -0.03596   -0.00247   -0.00409
 57 Pd   -0.02494   -0.02341    0.01224
 58 Au   -0.00138    0.01905    0.00485
 59 Pd    0.00431   -0.01474    0.01418
 60 Pd    0.00920   -0.00325   -0.00438
 61 Pd    0.00792   -0.03379    0.01904
 62 Pd   -0.00700    0.01041    0.00631
 63 Pd    0.01127   -0.01121    0.01239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.659442   -0.010577    9.981925    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.088277    2.478244    9.966951    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529045   -0.001984    9.841797    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.967625    2.478234    9.853435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373139    3.254569   12.283582    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985275    0.825344   12.272838    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546131    3.295058   12.263064    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107295    0.818462   12.285920    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536093    1.622428   14.663034    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983461    4.097885   14.654022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404673    1.619837   14.638927    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.822803    4.082470   14.674532    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244291    4.921249   16.991373    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808004    2.424978   16.989110    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377572    4.932971   17.156234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967095    2.434926   17.004550    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527457    4.945669    9.987571    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954277    7.385166   10.005741    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358605    4.924682    9.973033    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.758500    7.386369    9.977912    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227596    8.194810   12.293696    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791499    5.740997   12.298249    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352208    8.193230   12.327019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943529    5.743965   12.296577    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394089    6.581735   14.669330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777328    8.992009   14.642762    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220933    6.556914   14.652733    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.642294    8.991988   14.648057    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390258    0.001507   16.978572    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638034    7.361342   16.987930    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524596   -0.015635   17.004679    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805981    7.385936   16.970588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.423902   -0.002301   10.004364    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.818767    2.428315   10.005816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865889    0.002833   10.015907    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296871    2.426919    9.999228    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684551    3.284623   12.314447    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263527    0.819440   12.329099    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229972    3.256671   12.305956    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804216    0.817750   12.339539    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224796    1.624609   14.634666    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629050    4.097654   14.636512    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.671563    1.626463   14.645467    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.088002    4.090328   14.650363    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515616    4.914544   17.010645    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095699    2.447312   17.006703    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.685820    4.922377   16.982387    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271423    2.459745   16.945394    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218868    4.879272    9.854077    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.664674    7.364466    9.892087    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726469    4.899739   10.010061    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.158943    7.380018   10.008699    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538386    8.205585   12.318248    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114103    5.740204   12.304960    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.069509    8.186054   12.311900    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645853    5.730786   12.314137    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028256    6.549976   14.637661    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478201    9.024595   14.631717    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538342    6.588253   14.650203    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966073    9.023275   14.629637    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696290    0.003178   16.941729    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953717    7.405589   16.983297    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864824   -0.001532   16.933947    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101352    7.385139   16.965374    ( 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 19:28:13  -185.433416  -2.94
iter:   2 19:30:26  -186.674214  -2.78  -2.50
iter:   3 19:32:36  -185.488526  -3.06  -2.22
iter:   4 19:34:48  -184.993547  -3.96  -2.47
iter:   5 19:36:59  -184.990267  -4.76  -3.22
iter:   6 19:39:11  -184.986653c -4.99  -3.31
iter:   7 19:41:31  -184.983815c -5.08  -3.44
iter:   8 19:44:42  -184.983629c -5.41  -3.62
iter:   9 19:47:53  -184.983744c -6.10  -3.72
iter:  10 19:51:04  -184.983713c -6.11  -3.70
iter:  11 19:54:14  -184.983116c -6.06  -3.74
iter:  12 19:56:54  -184.983070c -6.31  -3.95
iter:  13 19:59:31  -184.982986c -6.59  -4.07c
iter:  14 20:02:08  -184.982931c -6.94  -4.09c
iter:  15 20:04:46  -184.983103c -6.73  -4.15c
iter:  16 20:07:26  -184.982896c -6.84  -4.05c
iter:  17 20:10:05  -184.982775c -7.00  -4.17c
iter:  18 20:12:45  -184.982725c -7.14  -4.42c
iter:  19 20:15:22  -184.982731c -7.52c -4.52c

Converged after 19 iterations.

Dipole moment: (-25.833898, 1.052082, 0.025703) |e|*Ang

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

Kinetic:       -339.324549
Potential:      +62.612702
External:        +0.000000
XC:             +98.080421
Entropy (-ST):   -3.522656
Local:           -4.589978
--------------------------
Free energy:   -186.744059
Extrapolated:  -184.982731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46847    1.46130
  0   478     -0.45413    1.40300
  0   479     -0.44795    1.37680
  0   480     -0.42994    1.29706

  1   477     -0.39527    1.13217
  1   478     -0.38991    1.10576
  1   479     -0.37778    1.04544
  1   480     -0.36270    0.97009


Fermi level: -0.36868

No gap

Forces in eV/Ang:
  0 Pd    0.01258   -0.00146    0.01048
  1 Pd    0.01279    0.00550   -0.00376
  2 Au    0.00497   -0.00144   -0.01380
  3 Au    0.00803    0.00530    0.01043
  4 Pd    0.00309    0.00315    0.01645
  5 Pd    0.01201   -0.00452    0.01319
  6 Pd   -0.00635    0.00923    0.00306
  7 Au   -0.01301   -0.00508    0.00428
  8 Au    0.00245   -0.02948   -0.01583
  9 Au   -0.01325    0.01537   -0.00108
 10 Pd    0.01125   -0.02266   -0.00530
 11 Au    0.01823   -0.00102   -0.00486
 12 Pd   -0.00944    0.00599   -0.01121
 13 Pd   -0.01331    0.00492   -0.00246
 14 Au   -0.00352   -0.00791   -0.01004
 15 Pd   -0.01115    0.00026    0.01605
 16 Pd    0.01062   -0.00760    0.01968
 17 Pd    0.00122   -0.00490    0.03236
 18 Pd    0.00300   -0.00376    0.00181
 19 Pd    0.01458   -0.01371   -0.01647
 20 Pd   -0.00577   -0.00612   -0.00267
 21 Au   -0.00655    0.00183    0.02058
 22 Pd   -0.00070    0.00925    0.00507
 23 Pd    0.00173    0.00395    0.01780
 24 Pd   -0.00489    0.00848    0.00550
 25 Pd   -0.00689   -0.00016   -0.00167
 26 Pd   -0.00228   -0.00802   -0.00853
 27 Au    0.00624    0.02468   -0.01859
 28 Pd   -0.00864    0.00470   -0.01914
 29 Pd   -0.00936    0.00100   -0.02427
 30 Pd    0.00179    0.01604   -0.03348
 31 Pd   -0.00718    0.00247    0.00256
 32 Pd   -0.00766    0.00491   -0.01321
 33 Pd   -0.01404    0.00897    0.00135
 34 Pd    0.00404   -0.00375    0.03689
 35 Pd   -0.01021    0.02135    0.02347
 36 Pd    0.00186    0.00328   -0.00791
 37 Pd   -0.00720   -0.00456    0.00591
 38 Pd    0.00693   -0.01497    0.01163
 39 Pd    0.00204   -0.00595   -0.00438
 40 Pd    0.00718   -0.01768   -0.00666
 41 Pd   -0.00018    0.00325   -0.00726
 42 Pd   -0.02238   -0.01714   -0.00707
 43 Au   -0.01140    0.02603    0.00247
 44 Pd    0.00782   -0.00069    0.02057
 45 Pd    0.01330   -0.00159   -0.01038
 46 Pd   -0.00352   -0.00399   -0.01527
 47 Pd    0.00644   -0.00609   -0.01346
 48 Au   -0.00702    0.00455    0.01511
 49 Au   -0.00050    0.00549   -0.01379
 50 Pd   -0.00059   -0.00137   -0.00389
 51 Pd   -0.01745   -0.00751    0.02424
 52 Pd    0.00109    0.00529   -0.00016
 53 Pd    0.00460    0.00053    0.00252
 54 Pd    0.01163    0.00842   -0.00376
 55 Pd    0.01610   -0.01042    0.00741
 56 Pd    0.01146   -0.01149   -0.00946
 57 Pd   -0.00222    0.01603   -0.00201
 58 Au   -0.00324   -0.00825   -0.00003
 59 Pd   -0.00178    0.02108   -0.00075
 60 Pd    0.00093   -0.00671   -0.01265
 61 Pd    0.00561   -0.01541    0.01008
 62 Pd   -0.00669    0.01259   -0.00996
 63 Pd    0.00445   -0.00829    0.00575

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.856    61.856   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    284.560   284.560   1.2% |
Hamiltonian:                                31.687     0.145   0.0% |
 Atomic:                                     4.897     2.952   0.0% |
  XC Correction:                             1.946     1.946   0.0% |
 Calculate atomic Hamiltonians:             20.024    20.024   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.540     6.540   0.0% |
LCAO initialization:                       239.779     0.394   0.0% |
 LCAO eigensolver:                           9.331     0.003   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.111     0.111   0.0% |
  Distribute overlap matrix:                 0.144     0.144   0.0% |
  Orbital Layouts:                           1.388     1.388   0.0% |
  Potential matrix:                          7.412     7.412   0.0% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                             225.688   225.688   0.9% |
 Set positions (LCAO WFS):                   4.366     0.518   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     3.384     3.384   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.661     0.661   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               23188.531   605.235   2.5% ||
 Davidson:                               20257.778  3941.040  16.5% |------|
  Apply H:                                1740.571  1708.325   7.1% |--|
   HMM T:                                   32.246    32.246   0.1% |
  Subspace diag:                          3267.039     0.049   0.0% |
   calc_h_matrix:                         2296.517   594.983   2.5% ||
    Apply H:                              1701.534  1668.046   7.0% |--|
     HMM T:                                 33.488    33.488   0.1% |
   diagonalize:                             85.121    85.121   0.4% |
   rotate_psi:                             885.352   885.352   3.7% ||
  calc. matrices:                         7208.764  3780.378  15.8% |-----|
   Apply H:                               3428.386  3363.998  14.1% |-----|
    HMM T:                                  64.388    64.388   0.3% |
  diagonalize:                            2473.548  2473.548  10.4% |---|
  rotate_psi:                             1626.816  1626.816   6.8% |--|
 Density:                                 1524.074     0.010   0.0% |
  Atomic density matrices:                   5.714     5.714   0.0% |
  Mix:                                     599.736   599.736   2.5% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          918.413   918.404   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              725.813     3.501   0.0% |
  Atomic:                                   93.065    43.640   0.2% |
   XC Correction:                           49.426    49.426   0.2% |
  Calculate atomic Hamiltonians:           475.877   475.877   2.0% ||
  Communicate:                               0.187     0.187   0.0% |
  Poisson:                                   1.758     1.758   0.0% |
  XC 3D grid:                              151.424   151.424   0.6% |
 Orthonormalize:                            75.630     0.004   0.0% |
  calc_s_matrix:                            12.427    12.427   0.1% |
  inverse-cholesky:                          3.035     3.035   0.0% |
  projections:                              42.915    42.915   0.2% |
  rotate_psi_s:                             17.249    17.249   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.362    88.362   0.4% |
-------------------------------------------------------------------
Total:                                             23895.519 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:16:08 2023
