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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:37:46 2023
Arch:   x86_64
Pid:    70830
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: 253.81 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     Au     Pd               
                 Pd     Pd    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Pd    APd    PAu    PAu    Pd               
           Pd    APd    PPd    APd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    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 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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 13:46:20  -240.802308
iter:   2 13:49:15  -223.502242  -1.30  -1.20
iter:   3 13:52:19  -216.090413  -1.40  -1.27
iter:   4 13:55:17  -240.766438  -0.80  -1.32
iter:   5 13:58:12  -202.705624  -0.96  -1.36
iter:   6 14:01:22  -191.966423  -1.89  -1.75
iter:   7 14:04:18  -188.180810  -2.11  -1.81
iter:   8 14:07:26  -187.395089  -2.36  -1.87
iter:   9 14:10:24  -186.718687  -2.14  -1.96
iter:  10 14:13:32  -186.464604  -2.72  -2.07
iter:  11 14:16:29  -186.077041  -3.17  -2.13
iter:  12 14:19:41  -185.722082  -3.10  -2.21
iter:  13 14:22:38  -185.591438  -2.94  -2.34
iter:  14 14:25:44  -185.552668c -3.48  -2.52
iter:  15 14:28:47  -185.530568c -3.91  -2.60
iter:  16 14:31:45  -185.635504c -3.94  -2.71
iter:  17 14:34:55  -185.527036c -3.75  -2.59
iter:  18 14:37:52  -185.484108c -4.04  -2.80
iter:  19 14:41:02  -185.478570c -4.52  -3.05
iter:  20 14:43:54  -185.476438c -5.10  -3.16
iter:  21 14:47:01  -185.476118c -4.72  -3.24
iter:  22 14:49:50  -185.481932c -4.99  -3.32
iter:  23 14:53:01  -185.475647c -5.08  -3.23
iter:  24 14:55:50  -185.473676c -5.86  -3.48
iter:  25 14:58:46  -185.473791c -5.93  -3.60
iter:  26 15:01:51  -185.473706c -5.71  -3.67
iter:  27 15:04:50  -185.473662c -6.28  -3.80
iter:  28 15:07:49  -185.473724c -6.23  -3.86
iter:  29 15:11:18  -185.473907c -6.53  -3.83
iter:  30 15:14:27  -185.473413c -6.27  -3.89
iter:  31 15:17:25  -185.473534c -6.45  -4.08c
iter:  32 15:20:23  -185.473467c -6.86  -4.25c
iter:  33 15:23:33  -185.473435c -7.16  -4.38c
iter:  34 15:26:32  -185.473395c -7.14  -4.48c
iter:  35 15:29:38  -185.473607c -7.25  -4.50c
iter:  36 15:32:36  -185.473405c -7.25  -4.34c
iter:  37 15:35:34  -185.473422c -8.08c -4.76c

Converged after 37 iterations.

Dipole moment: (-32.314017, -0.096352, 0.012420) |e|*Ang

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

Kinetic:       -311.758212
Potential:      +38.151963
External:        +0.000000
XC:             +94.368357
Entropy (-ST):   -3.575213
Local:           -4.447923
--------------------------
Free energy:   -187.261029
Extrapolated:  -185.473422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44819    1.44494
  0   478     -0.43599    1.39471
  0   479     -0.42514    1.34795
  0   480     -0.40889    1.27463

  1   477     -0.39725    1.21999
  1   478     -0.38229    1.14777
  1   479     -0.37343    1.10420
  1   480     -0.33209    0.89822


Fermi level: -0.35252

No gap

Forces in eV/Ang:
  0 Pd    0.12747   -0.01074    0.11276
  1 Pd    0.08011   -0.11938    0.12094
  2 Pd    0.00911   -0.00537    0.16677
  3 Pd   -0.13836   -0.18033   -0.02982
  4 Au   -0.37601   -0.25254    0.02534
  5 Pd   -0.02589   -0.20154   -0.08099
  6 Pd   -0.08913   -0.00736   -0.23740
  7 Pd   -0.07624   -0.06186   -0.10793
  8 Au    0.10181   -0.03492   -0.20775
  9 Pd   -0.10173    0.14822   -0.06814
 10 Pd    0.09020   -0.25827    0.09881
 11 Au    0.15396    0.01913    0.14584
 12 Pd    0.30570   -0.07047    0.06215
 13 Pd    0.05995   -0.23093    0.03821
 14 Au   -0.23487   -0.10418    0.61841
 15 Pd    0.09458    0.02577    0.10049
 16 Pd    0.04298   -0.09970    0.03801
 17 Pd    0.15327    0.00907    0.06001
 18 Au   -0.20485    0.15587   -0.62094
 19 Pd   -0.00677    0.24633    0.08659
 20 Pd    0.00344    0.00086    0.08978
 21 Pd    0.00052    0.55946    0.22433
 22 Pd    0.02282    0.02316    0.07445
 23 Pd   -0.16682    0.23456    0.19922
 24 Pd   -0.22453    0.24807   -0.34463
 25 Pd   -0.21609   -0.10177   -0.39768
 26 Pd    0.23186    0.09888   -0.21929
 27 Pd    0.21912   -0.20972   -0.22959
 28 Pd    0.15618   -0.01381   -0.08151
 29 Pd    0.21940   -0.12971   -0.06184
 30 Au    0.09879    0.02772    0.62110
 31 Au    0.00517    0.01980    0.46990
 32 Pd   -0.19311    0.09534    0.05919
 33 Pd   -0.06761   -0.22752   -0.22349
 34 Au    0.09107    0.15481   -0.45441
 35 Pd    0.12765   -0.17548   -0.08954
 36 Pd    0.09707   -0.19053    0.06260
 37 Pd    0.22187   -0.08437    0.23818
 38 Au    0.35987   -0.24996    0.07584
 39 Pd   -0.11071   -0.23764    0.24086
 40 Pd    0.12234   -0.26280    0.11515
 41 Pd    0.09484    0.04250    0.08681
 42 Pd   -0.27730   -0.14846   -0.04231
 43 Au   -0.12379    0.22192    0.00849
 44 Pd   -0.07161    0.08157    0.06870
 45 Pd   -0.16513    0.07372    0.18333
 46 Pd   -0.07689    0.06151    0.01434
 47 Pd    0.00230   -0.03211   -0.10054
 48 Au    0.01692    0.15637   -0.64737
 49 Pd   -0.14595    0.24148    0.05546
 50 Au    0.11731   -0.15507   -0.46668
 51 Au   -0.00625    0.02014   -0.45210
 52 Pd    0.12931   -0.06938    0.39915
 53 Pd    0.12808    0.01924    0.23458
 54 Pd   -0.14020    0.08018    0.26125
 55 Pd    0.05488    0.29613    0.35634
 56 Pd   -0.08800    0.14667   -0.05537
 57 Pd   -0.00647    0.00920   -0.07007
 58 Pd    0.06223    0.16683   -0.04480
 59 Pd   -0.02548    0.01400   -0.06686
 60 Pd   -0.23774    0.11582   -0.06252
 61 Pd   -0.22138    0.11514   -0.06686
 62 Pd    0.00492   -0.01979   -0.13831
 63 Pd    0.00004    0.01680   -0.12855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715019   -0.001074   10.011276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129047    2.445434   10.012094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540711   -0.000537   10.016677    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944729    2.439339    9.997018    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.339729    3.251242   12.319366    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955976    0.798970   12.308734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530887    3.275760   12.293093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113412    0.812938   12.306040    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549981    1.634756   14.612890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948391    4.110442   14.626851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386350    1.612421   14.643546    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.811490    4.097533   14.648249    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245428    4.907697   16.956712    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802088    2.434280   16.954319    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353842    4.904326   17.012338    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968023    2.459949   16.960547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544099    4.904774   10.003801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973892    7.373023   10.006001    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356845    4.930331    9.937906    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795416    7.396749   10.008659    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215202    8.191326   12.325810    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796146    5.789814   12.339266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379612    8.193556   12.324278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941883    5.757324   12.336754    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354876    6.577799   14.599203    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774485    9.000188   14.593898    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238045    6.562880   14.611736    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655535    8.989392   14.610706    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392947   -0.001381   16.942346    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.655562    7.359145   16.944314    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.549680    0.002772   17.012608    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796611    7.374096   16.997488    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358018    0.009534   10.005919    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789333    2.434620    9.977651    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873850    0.015481    9.954559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296273    2.439825    9.991046    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711979    3.257443   12.323093    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305695    0.810687   12.340651    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.250845    3.251500   12.324416    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785022    0.795360   12.340919    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227092    1.611968   14.645180    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643107    4.099870   14.642346    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.674542    1.623402   14.629434    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108657    4.117812   14.634514    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532639    4.922901   16.957367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104523    2.464744   16.968830    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694582    4.920895   16.951931    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283737    2.454161   16.940444    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216550    4.930381    9.935263    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619028    7.396264   10.005546    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714002    4.899237    9.953332    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120411    7.374130    9.954790    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552731    8.184302   12.356748    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133845    5.735792   12.340291    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038367    8.199258   12.342958    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639111    5.763481   12.352466    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043588    6.567659   14.628128    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470505    9.011285   14.626659    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546023    6.569675   14.629185    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956017    9.011764   14.626979    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678498    0.011582   16.944246    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936427    7.383630   16.943812    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865235   -0.001979   16.936667    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121040    7.373797   16.937643    ( 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 15:40:14  -196.095884  -1.39
iter:   2 15:43:12  -196.081503  -1.58  -1.82
iter:   3 15:46:23  -195.160741  -1.87  -1.85
iter:   4 15:49:23  -187.412437  -2.39  -1.86
iter:   5 15:52:29  -186.244662  -2.96  -2.23
iter:   6 15:55:26  -186.006442  -3.25  -2.45
iter:   7 15:58:33  -185.906150c -3.31  -2.57
iter:   8 16:01:35  -185.860040c -3.85  -2.68
iter:   9 16:04:32  -185.847994c -3.69  -2.80
iter:  10 16:07:38  -185.840963c -4.21  -2.90
iter:  11 16:11:15  -185.827575c -4.72  -2.98
iter:  12 16:14:14  -185.824694c -4.98  -3.08
iter:  13 16:17:12  -185.825162c -4.80  -3.15
iter:  14 16:20:20  -185.821444c -4.90  -3.20
iter:  15 16:23:16  -185.821764c -5.09  -3.31
iter:  16 16:26:21  -185.822673c -5.41  -3.34
iter:  17 16:29:23  -185.820485c -5.67  -3.37
iter:  18 16:32:23  -185.819875c -5.55  -3.46
iter:  19 16:35:31  -185.819950c -5.49  -3.59
iter:  20 16:38:31  -185.819247c -5.93  -3.67
iter:  21 16:41:38  -185.819038c -6.13  -3.76
iter:  22 16:44:38  -185.820028c -6.01  -3.81
iter:  23 16:47:36  -185.819119c -5.96  -3.73
iter:  24 16:50:44  -185.818986c -6.41  -3.95
iter:  25 16:53:40  -185.819070c -6.72  -4.05c
iter:  26 16:56:44  -185.819046c -7.05  -4.11c
iter:  27 16:59:45  -185.819066c -7.00  -4.14c
iter:  28 17:02:45  -185.819396c -6.87  -4.20c
iter:  29 17:05:55  -185.819209c -7.10  -4.11c
iter:  30 17:08:59  -185.819200c -7.43c -4.35c

Converged after 30 iterations.

Dipole moment: (-33.869848, -3.618027, 0.016595) |e|*Ang

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

Kinetic:       -330.942624
Potential:      +54.663342
External:        +0.000000
XC:             +96.675383
Entropy (-ST):   -3.585674
Local:           -4.422464
--------------------------
Free energy:   -187.612037
Extrapolated:  -185.819200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45566    1.45558
  0   478     -0.43139    1.35430
  0   479     -0.42960    1.34643
  0   480     -0.41095    1.26192

  1   477     -0.39597    1.19091
  1   478     -0.38696    1.14715
  1   479     -0.37724    1.09927
  1   480     -0.33860    0.90666


Fermi level: -0.35732

No gap

Forces in eV/Ang:
  0 Pd    0.03885   -0.01187    0.05957
  1 Pd    0.02820   -0.08555    0.02342
  2 Pd   -0.01629   -0.00764    0.06683
  3 Pd   -0.04554   -0.07292   -0.08010
  4 Au    0.09178    0.09879   -0.08229
  5 Pd   -0.07834   -0.11819   -0.01404
  6 Pd   -0.09734   -0.00748   -0.06042
  7 Pd    0.01571   -0.02989   -0.01157
  8 Au   -0.05097   -0.07190    0.07862
  9 Pd    0.01453    0.07407    0.06260
 10 Pd    0.03328   -0.04083    0.07409
 11 Au   -0.05519    0.04434    0.06579
 12 Pd    0.06348   -0.00962    0.03788
 13 Pd    0.04645   -0.07247    0.03184
 14 Au   -0.01271    0.03043    0.23593
 15 Pd   -0.00754   -0.01506   -0.00281
 16 Pd    0.00534   -0.00660    0.04877
 17 Pd    0.00934    0.08256    0.09954
 18 Au    0.01882   -0.01420   -0.16615
 19 Pd    0.00122    0.09875    0.04801
 20 Pd   -0.00518    0.09400    0.00218
 21 Pd   -0.01939   -0.05802   -0.11356
 22 Pd   -0.04386    0.08894   -0.08692
 23 Pd    0.01504   -0.00436   -0.07485
 24 Pd   -0.00854    0.01232    0.16481
 25 Pd    0.03193   -0.00607    0.06801
 26 Pd   -0.03458    0.07898    0.15003
 27 Pd   -0.06332    0.01389    0.10424
 28 Pd    0.05353   -0.05634   -0.04348
 29 Pd    0.07316   -0.01710   -0.04404
 30 Au    0.01886    0.00387    0.15052
 31 Au   -0.01857   -0.03061    0.10035
 32 Pd   -0.02973    0.00494    0.05090
 33 Pd   -0.04829   -0.00135    0.00218
 34 Au    0.02562   -0.02492   -0.10857
 35 Pd    0.06398   -0.05024   -0.03820
 36 Pd    0.08269    0.01955   -0.03109
 37 Pd    0.01906   -0.15261   -0.03284
 38 Au   -0.07527    0.06364   -0.13905
 39 Pd    0.06633   -0.10418   -0.01385
 40 Pd   -0.00664   -0.08010    0.04823
 41 Pd    0.04492   -0.00135    0.03424
 42 Pd    0.04851   -0.00472    0.04138
 43 Au   -0.00266   -0.02584    0.08117
 44 Pd   -0.07738    0.03966    0.02232
 45 Pd   -0.04776    0.01791   -0.01764
 46 Pd    0.00112    0.03978    0.04047
 47 Pd   -0.01161    0.00189   -0.02724
 48 Au   -0.03800    0.01860   -0.15608
 49 Pd   -0.02254    0.07412    0.09565
 50 Au    0.00006   -0.01912   -0.11025
 51 Au    0.00501    0.05769   -0.08978
 52 Pd   -0.02948    0.06649   -0.07478
 53 Pd   -0.04290    0.06952   -0.09701
 54 Pd    0.08733   -0.04125   -0.08753
 55 Pd    0.06814   -0.03112   -0.12632
 56 Pd    0.07592    0.05502    0.04623
 57 Pd    0.03790   -0.05424    0.03135
 58 Pd   -0.04902    0.07264    0.11160
 59 Pd   -0.02814   -0.01071    0.03757
 60 Pd   -0.04573    0.01690   -0.08638
 61 Pd   -0.05654    0.03594   -0.06645
 62 Pd   -0.01732   -0.04188   -0.05607
 63 Pd   -0.00782    0.00533   -0.10380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.720840   -0.002496   10.019157    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133116    2.434653   10.016160    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539060   -0.001433   10.026028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938046    2.429157    9.987959    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344930    3.258762   12.310766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947157    0.783614   12.306190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.519210    3.274857   12.283546    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114152    0.808918   12.303423    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545742    1.626522   14.618789    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948682    4.120342   14.632777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391096    1.604734   14.652825    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807451    4.102580   14.657222    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.256169    4.905765   16.961604    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807881    2.423508   16.958252    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349498    4.906309   17.045721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968400    2.458642   16.961511    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545220    4.902800   10.009568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976840    7.382087   10.017549    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356299    4.930761    9.912055    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795463    7.410563   10.014957    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214684    8.201526   12.327180    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794051    5.790589   12.329789    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375146    8.203489   12.315796    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941407    5.759813   12.331155    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351115    6.582266   14.612717    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775217    8.998244   14.596248    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.237223    6.572690   14.625230    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651438    8.988250   14.619107    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400722   -0.007663   16.936604    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.666263    7.355654   16.938759    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552971    0.003542   17.036766    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794663    7.371028   17.014299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352357    0.011273   10.012183    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783244    2.431601    9.975065    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877777    0.014735    9.937052    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304819    2.432163    9.985775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722168    3.257156   12.320513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310563    0.793079   12.340098    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.247229    3.255242   12.310301    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790815    0.781066   12.342458    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227918    1.599967   14.651862    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649174    4.100260   14.647154    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.676299    1.621016   14.633385    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.106806    4.117813   14.643420    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523348    4.928231   16.960654    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.097261    2.467617   16.969234    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693733    4.925983   16.956499    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282508    2.453960   16.936222    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.212645    4.934372    9.910171    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614741    7.407348   10.016614    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715490    4.895207    9.935489    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120875    7.380638    9.939349    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551168    8.190633   12.353682    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130812    5.743571   12.332736    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046063    8.195799   12.336768    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.647190    5.763848   12.343272    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050707    6.575475   14.632440    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474532    9.005522   14.629172    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541495    6.579655   14.640717    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952645    9.010779   14.630208    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.670539    0.014876   16.934093    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.927503    7.388979   16.935765    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863420   -0.006768   16.928842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120193    7.374587   16.924768    ( 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 17:13:31  -187.774601  -2.20
iter:   2 17:16:30  -186.623573  -2.36  -2.21
iter:   3 17:19:34  -187.756350  -2.83  -2.45
iter:   4 17:22:30  -185.924348  -3.35  -2.17
iter:   5 17:25:29  -185.892522  -4.11  -2.92
iter:   6 17:28:37  -185.880034c -4.18  -3.02
iter:   7 17:31:37  -185.874196c -4.69  -3.13
iter:   8 17:34:44  -185.871046c -4.54  -3.23
iter:   9 17:37:44  -185.870059c -5.14  -3.38
iter:  10 17:40:55  -185.869498c -5.40  -3.45
iter:  11 17:43:52  -185.873549c -5.32  -3.56
iter:  12 17:46:50  -185.869183c -5.56  -3.38
iter:  13 17:49:56  -185.868951c -5.75  -3.70
iter:  14 17:52:52  -185.868912c -6.15  -3.83
iter:  15 17:55:50  -185.868841c -6.32  -3.92
iter:  16 17:59:03  -185.868803c -6.37  -4.00c
iter:  17 18:02:02  -185.868608c -6.19  -4.11c
iter:  18 18:05:12  -185.868800c -6.64  -4.08c
iter:  19 18:08:09  -185.868606c -6.97  -4.16c
iter:  20 18:11:18  -185.868547c -7.17  -4.39c
iter:  21 18:14:15  -185.868537c -7.08  -4.46c
iter:  22 18:17:13  -185.868555c -7.52c -4.59c

Converged after 22 iterations.

Dipole moment: (-34.879619, -4.272345, 0.018715) |e|*Ang

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

Kinetic:       -333.273744
Potential:      +56.494535
External:        +0.000000
XC:             +97.206606
Entropy (-ST):   -3.587285
Local:           -4.502309
--------------------------
Free energy:   -187.662197
Extrapolated:  -185.868555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46003    1.45765
  0   478     -0.43448    1.35100
  0   479     -0.43253    1.34240
  0   480     -0.41185    1.24815

  1   477     -0.39858    1.18494
  1   478     -0.38947    1.14061
  1   479     -0.37956    1.09171
  1   480     -0.34353    0.91204


Fermi level: -0.36116

No gap

Forces in eV/Ang:
  0 Pd   -0.00064    0.01425   -0.03307
  1 Pd   -0.00397   -0.03406   -0.04191
  2 Pd   -0.01208   -0.00284   -0.03817
  3 Pd    0.00153   -0.01017   -0.03983
  4 Au    0.00996    0.00645   -0.01894
  5 Pd    0.02722    0.05243    0.07465
  6 Pd    0.03901   -0.01408    0.06826
  7 Pd    0.00223    0.01388    0.07905
  8 Au    0.00219    0.00128    0.05616
  9 Pd    0.01787    0.00556    0.03057
 10 Pd   -0.01307    0.04472   -0.04494
 11 Au   -0.02375    0.02003    0.02920
 12 Pd   -0.01941   -0.00576    0.03324
 13 Pd    0.01414    0.01087    0.03421
 14 Au    0.01600    0.00064    0.13511
 15 Pd   -0.01401    0.00002   -0.01514
 16 Pd    0.00035    0.02224    0.00736
 17 Pd   -0.01414    0.02652    0.03392
 18 Au    0.01497   -0.00815   -0.09830
 19 Pd    0.00453    0.00512    0.00053
 20 Pd   -0.01185   -0.03577    0.07188
 21 Pd    0.00616   -0.05527   -0.05699
 22 Pd    0.00046   -0.02899    0.04740
 23 Pd    0.03113   -0.01700   -0.01753
 24 Pd    0.03769   -0.02568    0.09833
 25 Pd    0.02168   -0.01116    0.11620
 26 Pd   -0.05016   -0.00934    0.05043
 27 Pd   -0.04403    0.03749    0.07652
 28 Pd    0.00007   -0.04007    0.01490
 29 Pd   -0.00130    0.02147    0.02356
 30 Au   -0.01257   -0.01523    0.08612
 31 Au   -0.00506    0.00126    0.07068
 32 Pd    0.02686    0.00339    0.01081
 33 Pd   -0.01467    0.00774    0.01085
 34 Au   -0.00528    0.00604   -0.06976
 35 Pd    0.01672   -0.00568   -0.00522
 36 Pd   -0.03411    0.01829   -0.01655
 37 Pd   -0.04582    0.02688   -0.03386
 38 Au   -0.01390    0.02279   -0.03640
 39 Pd    0.03780    0.02603   -0.03424
 40 Pd   -0.01325    0.06032   -0.07979
 41 Pd   -0.04166    0.00318   -0.06710
 42 Pd    0.04731    0.01471   -0.02577
 43 Au    0.05043   -0.01082   -0.01654
 44 Pd   -0.02740    0.00718    0.04046
 45 Pd   -0.00510   -0.01028   -0.00132
 46 Pd    0.01278    0.01336    0.06177
 47 Pd   -0.01286    0.00908    0.01223
 48 Au   -0.00707    0.00506   -0.08413
 49 Pd    0.00556   -0.00751    0.04134
 50 Au   -0.01677    0.00816   -0.06592
 51 Au    0.00017    0.01072   -0.06390
 52 Pd   -0.03539    0.00170   -0.09179
 53 Pd   -0.01721    0.03988   -0.06034
 54 Pd    0.05797   -0.03690   -0.03658
 55 Pd   -0.01201   -0.05583   -0.08406
 56 Pd    0.01551   -0.01626   -0.04615
 57 Pd   -0.01265   -0.02116   -0.03284
 58 Pd   -0.01691   -0.02957   -0.03169
 59 Pd    0.02220   -0.02157   -0.02102
 60 Pd    0.02450   -0.01799   -0.03339
 61 Pd    0.00661    0.00363    0.01994
 62 Pd   -0.01030   -0.03008    0.03649
 63 Pd   -0.00787    0.00211    0.02050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723051   -0.001248   10.018018    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134200    2.426692   10.012778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537106   -0.002079   10.024925    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935631    2.424069    9.980162    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.346409    3.260990   12.305855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947606    0.784440   12.314178    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.519967    3.272834   12.287990    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114379    0.809119   12.311825    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545047    1.623966   14.626717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950578    4.124664   14.638107    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391324    1.606823   14.650630    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803854    4.106670   14.664120    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258290    4.904203   16.967408    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811637    2.420611   16.963787    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349228    4.906631   17.074880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967157    2.458327   16.960337    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545770    4.904522   10.012411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976601    7.388191   10.025518    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.357205    4.930469    9.889730    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796004    7.416416   10.017312    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213092    8.200379   12.336680    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794145    5.786140   12.320696    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373883    8.203165   12.319169    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944439    5.759378   12.327989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353705    6.581445   14.627669    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777300    8.995907   14.609676    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231706    6.574992   14.634804    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645593    8.991690   14.630218    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403738   -0.014558   16.936318    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.670260    7.356699   16.939657    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552834    0.002033   17.057079    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793455    7.370290   17.029878    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.353146    0.012577   10.015680    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779304    2.430768    9.974762    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878698    0.015797    9.921422    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.310000    2.428430    9.983160    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721569    3.258599   12.317918    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307323    0.790515   12.336672    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.245710    3.258282   12.301718    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796829    0.778883   12.339651    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227009    1.602583   14.644672    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646355    4.100923   14.640816    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681599    1.621517   14.631337    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.111910    4.117302   14.644235    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516838    4.931074   16.966857    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093762    2.467535   16.969865    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694742    4.929429   16.965499    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280565    2.454884   16.936019    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210621    4.936808    9.889711    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613542    7.410790   10.025318    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714343    4.894372    9.920175    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121019    7.384057    9.925089    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546841    8.192575   12.343003    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128232    5.750933   12.323877    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055020    8.190516   12.331324    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648465    5.758247   12.331456    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054509    6.576483   14.627979    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474234    9.001172   14.625712    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538243    6.579797   14.640319    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954194    9.007898   14.628423    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.670157    0.014142   16.926617    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924702    7.391518   16.935422    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861614   -0.012002   16.930322    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118970    7.375152   16.922753    ( 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 18:22:00  -186.206376  -2.73
iter:   2 18:24:58  -185.996766  -3.09  -2.56
iter:   3 18:28:12  -185.960708c -3.91  -2.87
iter:   4 18:31:14  -185.918983c -4.31  -2.86
iter:   5 18:34:28  -185.901907c -4.76  -3.04
iter:   6 18:37:28  -185.897366c -4.87  -3.30
iter:   7 18:40:39  -185.896325c -4.99  -3.45
iter:   8 18:43:38  -185.895950c -5.50  -3.58
iter:   9 18:46:45  -185.895999c -5.89  -3.64
iter:  10 18:49:50  -185.898960c -5.58  -3.69
iter:  11 18:52:56  -185.895956c -5.70  -3.45
iter:  12 18:55:55  -185.895206c -6.08  -3.84
iter:  13 18:58:54  -185.895210c -6.54  -3.98
iter:  14 19:01:57  -185.895126c -6.78  -4.04c
iter:  15 19:04:54  -185.895070c -6.60  -4.11c
iter:  16 19:07:53  -185.895068c -6.59  -4.20c
iter:  17 19:11:02  -185.895052c -6.86  -4.05c
iter:  18 19:14:00  -185.894947c -7.26  -4.36c
iter:  19 19:17:05  -185.894968c -7.58c -4.46c

Converged after 19 iterations.

Dipole moment: (-34.290385, -3.817752, 0.019887) |e|*Ang

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

Kinetic:       -338.110432
Potential:      +60.551470
External:        +0.000000
XC:             +97.955077
Entropy (-ST):   -3.580126
Local:           -4.501021
--------------------------
Free energy:   -187.685032
Extrapolated:  -185.894968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46185    1.45148
  0   478     -0.43849    1.35378
  0   479     -0.43589    1.34233
  0   480     -0.41335    1.23931

  1   477     -0.40148    1.18264
  1   478     -0.39184    1.13566
  1   479     -0.38220    1.08808
  1   480     -0.34646    0.90981


Fermi level: -0.36454

No gap

Forces in eV/Ang:
  0 Pd   -0.01261    0.00832   -0.02569
  1 Pd    0.00102    0.01927   -0.01409
  2 Pd    0.01326   -0.00335   -0.00696
  3 Pd    0.00549    0.01723   -0.00198
  4 Au   -0.01657    0.01182   -0.01142
  5 Pd    0.03816    0.03362    0.04332
  6 Pd    0.04483    0.00267    0.03823
  7 Pd    0.00366    0.00111    0.04713
  8 Au    0.02359    0.01454    0.05310
  9 Pd    0.03389    0.00321    0.04024
 10 Pd    0.00479    0.04207   -0.02759
 11 Au   -0.02078    0.00372    0.01367
 12 Pd   -0.01836    0.00185    0.01919
 13 Pd   -0.00967    0.00974    0.00853
 14 Au   -0.00003   -0.01997    0.05667
 15 Pd    0.00435    0.00425   -0.00512
 16 Pd   -0.00196    0.00574    0.00533
 17 Pd   -0.00201   -0.01291   -0.00505
 18 Au   -0.00829    0.00329   -0.03818
 19 Pd    0.00117   -0.02555    0.00039
 20 Pd    0.01219   -0.03938    0.06984
 21 Pd    0.00227   -0.03732   -0.01864
 22 Pd    0.02771   -0.04425    0.08213
 23 Pd    0.03775   -0.02317    0.01130
 24 Pd    0.02594   -0.04626    0.04122
 25 Pd    0.01446   -0.01552    0.08485
 26 Pd   -0.00476   -0.04494   -0.00228
 27 Pd    0.00138    0.00646    0.01783
 28 Pd   -0.01556    0.01472    0.01718
 29 Pd   -0.02959    0.00235    0.03009
 30 Au   -0.00795    0.00249    0.05882
 31 Au    0.00608   -0.00421    0.05804
 32 Pd    0.01520    0.00331    0.00430
 33 Pd    0.00882    0.00775   -0.01443
 34 Au   -0.01031    0.02518   -0.04752
 35 Pd   -0.01330    0.01789   -0.01015
 36 Pd   -0.01471    0.02594   -0.02907
 37 Pd   -0.02903    0.04647   -0.03228
 38 Au   -0.01283    0.02657   -0.01750
 39 Pd    0.00310    0.04964   -0.03605
 40 Pd   -0.00414    0.05041   -0.04348
 41 Pd   -0.01330    0.02270   -0.03580
 42 Pd   -0.01189    0.02958   -0.02958
 43 Au   -0.00564    0.01651   -0.03179
 44 Pd    0.01578   -0.01020    0.02935
 45 Pd    0.00118   -0.01195    0.01486
 46 Pd   -0.00438   -0.01173    0.00418
 47 Pd   -0.00683   -0.00152   -0.00932
 48 Au    0.00378   -0.00846   -0.04399
 49 Pd    0.00623   -0.01608    0.01336
 50 Au    0.00161    0.00267   -0.02928
 51 Au   -0.00683   -0.01479   -0.06164
 52 Pd    0.00391   -0.01258   -0.05442
 53 Pd    0.00487   -0.03462   -0.04678
 54 Pd   -0.02968    0.01262    0.01016
 55 Pd   -0.04323   -0.02749   -0.03032
 56 Pd   -0.05720   -0.05110   -0.04770
 57 Pd   -0.01480    0.02878   -0.03923
 58 Pd    0.02688   -0.04084   -0.06599
 59 Pd   -0.00700   -0.00126   -0.04426
 60 Pd    0.01874   -0.00606    0.00593
 61 Pd    0.01950   -0.01897    0.03701
 62 Pd    0.00154    0.01147    0.01228
 63 Pd   -0.00174   -0.00686    0.04276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723475    0.000296   10.015360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135901    2.423427   10.009974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537941   -0.003156   10.025704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933727    2.421964    9.973910    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345997    3.266101   12.299449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951684    0.786295   12.324214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524543    3.272121   12.293811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115324    0.808346   12.322667    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547384    1.622996   14.640672    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957107    4.129707   14.648714    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393430    1.612724   14.647571    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797660    4.110466   14.671783    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258949    4.903325   16.974434    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813271    2.418141   16.968707    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.348076    4.904112   17.105864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967351    2.458512   16.959171    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545973    4.905765   10.016090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976864    7.391264   10.031350    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.356236    4.930896    9.866869    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796455    7.418443   10.020077    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214225    8.196174   12.352675    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793994    5.777910   12.310872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376624    8.198450   12.331773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951943    5.755925   12.326781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358232    6.574571   14.644978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.780928    8.991860   14.630454    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228082    6.571268   14.642506    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641950    8.994116   14.640532    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.404550   -0.016939   16.937501    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.669972    7.356694   16.943518    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552300    0.001950   17.081948    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793377    7.368433   17.050607    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354580    0.014115   10.019606    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777374    2.430987    9.971710    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878428    0.020092    9.902192    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.312382    2.427718    9.978962    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721579    3.263524   12.311270    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302296    0.792264   12.329562    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.241739    3.265148   12.291153    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801669    0.782307   12.332766    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226071    1.608926   14.636061    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644487    4.105008   14.633356    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.682686    1.626022   14.626672    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112864    4.119633   14.641800    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514029    4.932072   16.975285    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.090526    2.466274   16.972572    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694300    4.930396   16.971454    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278243    2.455017   16.933332    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209266    4.937501    9.866962    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612956    7.412548   10.034363    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714417    4.893442    9.903984    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120098    7.384919    9.904724    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545032    8.193140   12.328239    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126971    5.750675   12.310073    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056363    8.189218   12.328706    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644119    5.751153   12.318493    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048849    6.570604   14.619373    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472771    9.002358   14.618468    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539911    6.575774   14.632493    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952857    9.006122   14.621301    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671050    0.013637   16.921526    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924360    7.390931   16.939188    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860561   -0.013761   16.930974    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117908    7.374488   16.925445    ( 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 19:21:23  -186.304788  -2.59
iter:   2 19:24:18  -186.084132  -2.97  -2.51
iter:   3 19:27:28  -185.956006c -3.76  -2.76
iter:   4 19:30:29  -185.980176c -4.18  -2.94
iter:   5 19:33:40  -185.923841c -4.56  -2.85
iter:   6 19:36:40  -185.918406c -4.67  -3.22
iter:   7 19:39:48  -185.917039c -4.93  -3.38
iter:   8 19:42:48  -185.916509c -5.39  -3.50
iter:   9 19:45:57  -185.916119c -5.73  -3.57
iter:  10 19:48:58  -185.918130c -5.48  -3.64
iter:  11 19:51:56  -185.917105c -5.60  -3.50
iter:  12 19:55:01  -185.915318c -5.94  -3.66
iter:  13 19:57:59  -185.915258c -6.44  -3.92
iter:  14 20:01:03  -185.915190c -6.67  -3.97
iter:  15 20:04:10  -185.915023c -6.45  -4.03c
iter:  16 20:07:08  -185.914962c -6.58  -4.11c
iter:  17 20:10:15  -185.915085c -6.78  -4.11c
iter:  18 20:13:14  -185.914880c -7.07  -4.20c
iter:  19 20:16:01  -185.914894c -7.36  -4.36c
iter:  20 20:18:36  -185.914906c -7.23  -4.43c
iter:  21 20:21:25  -185.914913c -7.38  -4.52c
iter:  22 20:24:12  -185.914912c -7.71c -4.59c

Converged after 22 iterations.

Dipole moment: (-33.753543, -3.815739, 0.021344) |e|*Ang

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

Kinetic:       -341.848440
Potential:      +63.547064
External:        +0.000000
XC:             +98.698189
Entropy (-ST):   -3.569697
Local:           -4.526878
--------------------------
Free energy:   -187.699761
Extrapolated:  -185.914912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46240    1.44119
  0   478     -0.44328    1.36104
  0   479     -0.43904    1.34247
  0   480     -0.41504    1.23255

  1   477     -0.40528    1.18589
  1   478     -0.39341    1.12803
  1   479     -0.38473    1.08514
  1   480     -0.34877    0.90584


Fermi level: -0.36766

No gap

Forces in eV/Ang:
  0 Pd   -0.00857   -0.00416    0.02152
  1 Pd    0.00199    0.03256    0.01665
  2 Pd    0.01115    0.00229    0.05774
  3 Pd    0.01178    0.02770    0.02863
  4 Au   -0.01388   -0.01021   -0.00108
  5 Pd    0.01864    0.02041    0.00321
  6 Pd    0.02672   -0.00843    0.02595
  7 Pd    0.00207   -0.01461    0.01043
  8 Au    0.00264    0.02502    0.01914
  9 Pd   -0.00492   -0.02353    0.02197
 10 Pd    0.01301    0.02006   -0.00945
 11 Au    0.02221   -0.01749   -0.00449
 12 Pd   -0.02775    0.00035    0.01268
 13 Pd   -0.01974    0.01920   -0.00974
 14 Au    0.01171   -0.01548    0.01838
 15 Pd    0.01144   -0.00032    0.03387
 16 Pd    0.00250   -0.00871   -0.02204
 17 Pd    0.00639   -0.01752   -0.03013
 18 Au   -0.00844    0.00195    0.00073
 19 Pd   -0.00330   -0.02832    0.01833
 20 Pd    0.00184   -0.01676    0.03048
 21 Pd    0.00206   -0.00425    0.02628
 22 Pd    0.04147   -0.01847    0.05423
 23 Pd    0.01622    0.00082    0.02783
 24 Pd    0.02169   -0.00980   -0.00248
 25 Pd   -0.00294    0.00148    0.04226
 26 Pd    0.00376   -0.05030   -0.02101
 27 Pd    0.03519   -0.01390    0.00980
 28 Pd   -0.02333    0.02826    0.00445
 29 Pd   -0.02790   -0.00144    0.02979
 30 Au    0.00085    0.00101    0.02663
 31 Au    0.01078   -0.01151    0.05374
 32 Pd    0.01060   -0.00247   -0.00387
 33 Pd    0.01349    0.02096   -0.04374
 34 Au   -0.01077    0.00347   -0.01921
 35 Pd   -0.02372    0.03311   -0.02599
 36 Pd   -0.00763    0.00088   -0.03313
 37 Pd    0.00664    0.04352   -0.03584
 38 Au   -0.00299    0.00199    0.00642
 39 Pd   -0.01802    0.04949   -0.03304
 40 Pd    0.00430    0.03274   -0.01224
 41 Pd   -0.02200    0.00435   -0.00632
 42 Pd   -0.02831    0.01006   -0.02216
 43 Au    0.00277    0.00877   -0.00722
 44 Pd    0.01969   -0.01269   -0.00052
 45 Pd    0.00763    0.00182    0.00712
 46 Pd   -0.00381   -0.01815   -0.04490
 47 Pd    0.00020   -0.00132   -0.03281
 48 Au    0.00821   -0.01407   -0.02681
 49 Pd    0.00718   -0.02611   -0.01827
 50 Au   -0.00213    0.00400   -0.02115
 51 Au   -0.00906   -0.00636   -0.02966
 52 Pd    0.00352   -0.02533   -0.02207
 53 Pd    0.01219   -0.02759   -0.01403
 54 Pd   -0.03671    0.01660    0.02279
 55 Pd   -0.03474    0.00784   -0.00298
 56 Pd   -0.03584   -0.00876   -0.01636
 57 Pd   -0.00924    0.00672   -0.02075
 58 Pd    0.00369   -0.00154   -0.04114
 59 Pd   -0.01556    0.00810   -0.01729
 60 Pd    0.00394   -0.00683    0.02267
 61 Pd    0.01136   -0.02133    0.02297
 62 Pd    0.00824    0.01500   -0.04238
 63 Pd    0.00078   -0.01258   -0.01807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723104    0.000422   10.017737    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137222    2.424568   10.010745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539271   -0.003413   10.034627    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933946    2.423627    9.973420    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345322    3.268044   12.295141    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955285    0.789257   12.330012    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529461    3.270115   12.300364    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116226    0.805769   12.329950    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547893    1.625122   14.651125    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959360    4.129563   14.657530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396348    1.618102   14.645176    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797258    4.110562   14.675869    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255891    4.902687   16.980386    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812177    2.418980   16.970536    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349421    4.901392   17.127726    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968659    2.458301   16.963330    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546544    4.905355   10.015217    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977782    7.391908   10.031657    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.355219    4.930996    9.852867    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796272    7.417007   10.024627    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214486    8.192808   12.364913    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794090    5.772320   12.307941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382966    8.194773   12.344106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957958    5.754466   12.328853    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363733    6.570392   14.655951    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782743    8.990148   14.648044    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225570    6.563723   14.645886    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643711    8.994041   14.649298    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402445   -0.015707   16.938193    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.667147    7.356685   16.949116    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552280    0.001735   17.100070    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794481    7.365629   17.069840    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356731    0.014552   10.021630    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777397    2.434139    9.964380    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877111    0.022002    9.888446    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311388    2.431175    9.972813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720981    3.266080   12.303135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300714    0.797384   12.320500    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.238542    3.269368   12.285077    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802812    0.789556   12.324502    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225989    1.616089   14.629904    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640278    4.107195   14.628567    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.680821    1.629303   14.621715    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.114858    4.121192   14.640782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513807    4.931495   16.979748    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089422    2.466167   16.974392    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693895    4.929166   16.969391    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276900    2.455128   16.927377    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209170    4.936263    9.849508    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613458    7.410574   10.037683    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713764    4.893478    9.891101    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.118527    7.385569    9.889522    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543538    8.190734   12.316303    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127220    5.748822   12.300021    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054413    8.189544   12.328852    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638340    5.747958   12.309311    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043217    6.567821   14.613373    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471177    9.002280   14.612416    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539809    6.574648   14.624642    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950228    9.005913   14.616232    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671666    0.012337   16.920622    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924962    7.388393   16.943275    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860823   -0.013736   16.924965    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117297    7.372572   16.922488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:28:20  -186.255333  -2.76
iter:   2 20:31:16  -187.059236  -2.92  -2.54
iter:   3 20:34:22  -186.257583  -3.18  -2.31
iter:   4 20:37:14  -185.934910  -4.05  -2.57
iter:   5 20:40:20  -185.930882c -4.71  -3.20
iter:   6 20:43:20  -185.927504c -4.93  -3.29
iter:   7 20:46:20  -185.925376c -5.02  -3.40
iter:   8 20:49:17  -185.925225c -5.39  -3.54
iter:   9 20:51:57  -185.926523c -5.78  -3.63
iter:  10 20:54:43  -185.924888c -5.88  -3.55
iter:  11 20:57:34  -185.924587c -5.79  -3.66
iter:  12 21:00:34  -185.924205c -6.11  -3.86
iter:  13 21:03:33  -185.924041c -6.39  -3.96
iter:  14 21:06:35  -185.924056c -6.75  -4.00
iter:  15 21:09:40  -185.924476c -6.44  -4.05c
iter:  16 21:13:14  -185.923953c -6.55  -3.92
iter:  17 21:16:12  -185.923874c -6.77  -4.03c
iter:  18 21:19:05  -185.923825c -6.95  -4.28c
iter:  19 21:21:54  -185.923814c -7.26  -4.38c
iter:  20 21:24:53  -185.923814c -7.34  -4.45c
iter:  21 21:27:38  -185.923866c -7.38  -4.52c
iter:  22 21:30:26  -185.923792c -7.63c -4.47c

Converged after 22 iterations.

Dipole moment: (-33.286560, -3.707745, 0.021760) |e|*Ang

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

Kinetic:       -345.172938
Potential:      +66.309148
External:        +0.000000
XC:             +99.256688
Entropy (-ST):   -3.562285
Local:           -4.535548
--------------------------
Free energy:   -187.704934
Extrapolated:  -185.923792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46278    1.43247
  0   478     -0.44739    1.36790
  0   479     -0.44151    1.34224
  0   480     -0.41694    1.22956

  1   477     -0.40876    1.19049
  1   478     -0.39481    1.12246
  1   479     -0.38702    1.08394
  1   480     -0.35069    0.90283


Fermi level: -0.37019

No gap

Forces in eV/Ang:
  0 Pd    0.00072   -0.01058    0.03506
  1 Pd    0.00553    0.02237    0.02839
  2 Pd    0.00725   -0.00021    0.06698
  3 Pd    0.00521    0.01620    0.03038
  4 Au   -0.00372    0.00182    0.01112
  5 Pd   -0.00605   -0.00401    0.00420
  6 Pd   -0.00376   -0.00451    0.00467
  7 Pd    0.00556   -0.00872    0.00606
  8 Au    0.00080   -0.01459   -0.00656
  9 Pd    0.00365   -0.01300    0.01104
 10 Pd    0.00576   -0.00984    0.00530
 11 Au    0.00191   -0.01943   -0.00941
 12 Pd   -0.01052   -0.00458    0.00583
 13 Pd   -0.01290    0.00561   -0.01201
 14 Au    0.00276   -0.00673   -0.02826
 15 Pd    0.01108   -0.00325    0.04778
 16 Pd    0.00404   -0.00916   -0.01725
 17 Pd    0.01325   -0.01744   -0.02416
 18 Au   -0.00466    0.00929    0.03481
 19 Pd    0.00085   -0.01866    0.02757
 20 Pd    0.00743    0.00458    0.00801
 21 Pd   -0.00133    0.00830    0.02774
 22 Pd    0.01139    0.00769    0.01634
 23 Pd   -0.00072    0.01018    0.01841
 24 Pd   -0.00159    0.00743   -0.00303
 25 Pd    0.00419    0.00859    0.01424
 26 Pd    0.01268   -0.00860   -0.00555
 27 Pd    0.01827   -0.00778   -0.00350
 28 Pd   -0.00501    0.02449   -0.00117
 29 Pd   -0.01230   -0.01232    0.01328
 30 Au   -0.00107    0.00423   -0.00509
 31 Au    0.00528   -0.00534    0.02042
 32 Pd   -0.00791   -0.00319   -0.01350
 33 Pd    0.00975    0.01747   -0.05026
 34 Au    0.00077   -0.00451    0.00760
 35 Pd   -0.01870    0.01904   -0.03305
 36 Pd    0.00502   -0.00012   -0.01078
 37 Pd    0.01050    0.00579   -0.01701
 38 Au    0.00985   -0.00692   -0.00063
 39 Pd   -0.00802    0.00865   -0.01234
 40 Pd    0.00360   -0.01124   -0.00814
 41 Pd    0.01167   -0.00610   -0.00109
 42 Pd   -0.02470   -0.00608   -0.01567
 43 Au   -0.02553    0.00995   -0.01658
 44 Pd    0.02264   -0.00649   -0.01819
 45 Pd    0.00092    0.00282    0.00875
 46 Pd   -0.01129   -0.01339   -0.05841
 47 Pd    0.00555   -0.00458   -0.02548
 48 Au   -0.00170   -0.00039   -0.00040
 49 Pd   -0.00494   -0.01226   -0.03088
 50 Au    0.00682    0.00937   -0.00327
 51 Au   -0.00473   -0.00867    0.00339
 52 Pd    0.00995    0.00132    0.00106
 53 Pd    0.00143   -0.02153    0.00233
 54 Pd   -0.02578    0.01442    0.01178
 55 Pd   -0.00633    0.01964    0.01093
 56 Pd   -0.01673    0.00113   -0.00066
 57 Pd    0.00322    0.01729   -0.01864
 58 Pd    0.00634    0.01723   -0.01126
 59 Pd   -0.01364    0.01241   -0.01150
 60 Pd   -0.01021   -0.00069    0.02866
 61 Pd    0.00229   -0.01603   -0.00574
 62 Pd    0.00179    0.01206   -0.05562
 63 Pd   -0.00011   -0.00508   -0.04439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.722919   -0.000656   10.022026    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138068    2.427454   10.013802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540379   -0.003525   10.044297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934838    2.426171    9.976724    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345010    3.268933   12.295354    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955862    0.790403   12.332885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530845    3.268962   12.303565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117204    0.804343   12.333471    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548156    1.623958   14.653564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960685    4.127788   14.661349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397483    1.618985   14.644552    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797008    4.108352   14.675806    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.253298    4.901985   16.982795    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810365    2.420285   16.969806    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.350465    4.899953   17.130103    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970109    2.457854   16.969925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547131    4.904484   10.012897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979325    7.390070   10.028951    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.354715    4.931966    9.853487    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796394    7.414049   10.028962    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215365    8.192010   12.369599    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794041    5.770932   12.309940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385924    8.194338   12.349707    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959816    5.754945   12.331340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365484    6.569725   14.659417    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784109    8.990751   14.655612    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225827    6.560551   14.646566    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645760    8.993664   14.651860    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401116   -0.012736   16.938531    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.664627    7.355535   16.952476    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.551879    0.002017   17.104000    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795361    7.364345   17.077188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356781    0.014216   10.020451    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778574    2.437325    9.956762    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876715    0.021903    9.885851    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308824    2.434505    9.967351    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720880    3.267063   12.299662    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300855    0.799916   12.315692    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.238608    3.269949   12.283235    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802539    0.793011   12.320418    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226158    1.617445   14.626340    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640133    4.106997   14.626388    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678029    1.629672   14.618275    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112815    4.122534   14.638143    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516432    4.930504   16.978961    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089422    2.466264   16.975773    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692602    4.927254   16.962339    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277130    2.454710   16.923091    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.208892    4.935813    9.845138    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613188    7.408197   10.034971    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714174    4.894897    9.887459    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.117569    7.384651    9.886081    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543960    8.190326   12.312275    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127206    5.746006   12.297116    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051384    8.190995   12.329822    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635876    5.748740   12.307369    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039888    6.566831   14.611286    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471000    9.004286   14.608290    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540445    6.575871   14.620860    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948221    9.007155   14.613325    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671117    0.011621   16.923745    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.925756    7.385687   16.943941    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861006   -0.012486   16.917325    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117060    7.371492   16.916873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:34:36  -186.079840  -3.32
iter:   2 21:37:25  -187.693804  -3.01  -2.74
iter:   3 21:40:51  -185.947269  -3.40  -2.20
iter:   4 21:43:54  -185.932053  -4.46  -3.24
iter:   5 21:46:44  -185.930128c -5.20  -3.49
iter:   6 21:49:35  -185.929322c -5.46  -3.61
iter:   7 21:52:36  -185.928795c -5.62  -3.71
iter:   8 21:55:29  -185.928667c -5.98  -3.86
iter:   9 21:58:23  -185.928746c -6.36  -3.93
iter:  10 22:01:13  -185.928498c -6.43  -3.99
iter:  11 22:04:11  -185.928540c -6.46  -4.06c
iter:  12 22:07:00  -185.928424c -6.73  -4.21c
iter:  13 22:09:52  -185.928414c -7.02  -4.29c
iter:  14 22:12:41  -185.928384c -7.34  -4.34c
iter:  15 22:15:37  -185.928433c -7.38  -4.38c
iter:  16 22:18:27  -185.928334c -7.41c -4.37c

Converged after 16 iterations.

Dipole moment: (-33.267126, -3.663142, 0.021355) |e|*Ang

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

Kinetic:       -345.760857
Potential:      +66.799924
External:        +0.000000
XC:             +99.333678
Entropy (-ST):   -3.559806
Local:           -4.521176
--------------------------
Free energy:   -187.708237
Extrapolated:  -185.928334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46291    1.43091
  0   478     -0.44875    1.37154
  0   479     -0.44206    1.34234
  0   480     -0.41731    1.22885

  1   477     -0.40984    1.19321
  1   478     -0.39508    1.12127
  1   479     -0.38761    1.08430
  1   480     -0.35119    0.90271


Fermi level: -0.37071

No gap

Forces in eV/Ang:
  0 Pd    0.01289   -0.00592    0.02380
  1 Pd   -0.00003   -0.00430    0.01835
  2 Pd   -0.00601    0.00076    0.03311
  3 Pd    0.00093   -0.00191    0.02172
  4 Au    0.01142   -0.00138    0.00386
  5 Pd    0.00125   -0.01054   -0.00589
  6 Pd   -0.01337    0.01000   -0.00295
  7 Pd   -0.00859    0.00208   -0.00043
  8 Au   -0.00485    0.00229    0.01104
  9 Pd   -0.01648   -0.00756   -0.00615
 10 Pd   -0.00949   -0.02167    0.01569
 11 Au    0.00790   -0.00198   -0.00847
 12 Pd    0.00322   -0.00859   -0.01090
 13 Pd    0.00654   -0.00708   -0.00829
 14 Au    0.00002    0.00709   -0.03505
 15 Pd   -0.00505   -0.00532    0.02299
 16 Pd    0.00490   -0.00400   -0.00168
 17 Pd    0.00754   -0.00329   -0.00498
 18 Au    0.00058    0.00526    0.03686
 19 Pd    0.00243    0.00506    0.01930
 20 Pd    0.00391    0.00579   -0.01033
 21 Pd    0.00151    0.01221    0.03170
 22 Pd   -0.01558    0.01451   -0.01300
 23 Pd   -0.02232    0.01610    0.00867
 24 Pd   -0.00800    0.02114   -0.00914
 25 Pd   -0.00726   -0.00133   -0.00299
 26 Pd   -0.00002    0.01638    0.01127
 27 Pd    0.00502   -0.01016    0.00357
 28 Pd    0.01211   -0.00580   -0.00317
 29 Pd    0.01095   -0.00659   -0.00383
 30 Au   -0.00173   -0.00062   -0.01875
 31 Au   -0.00334    0.00096   -0.00491
 32 Pd   -0.01220   -0.00085   -0.00537
 33 Pd   -0.00555    0.00440   -0.01318
 34 Au    0.00434   -0.01230    0.02083
 35 Pd    0.00512    0.00016   -0.01438
 36 Pd   -0.00007   -0.00637   -0.00605
 37 Pd    0.00841   -0.01492   -0.00440
 38 Au    0.00616   -0.00587   -0.01604
 39 Pd   -0.00529   -0.01427   -0.01091
 40 Pd    0.00015   -0.02207   -0.00301
 41 Pd   -0.00056   -0.01159    0.00057
 42 Pd    0.00208   -0.02175    0.00910
 43 Au    0.00793   -0.00878   -0.00050
 44 Pd   -0.00103    0.00268   -0.02755
 45 Pd   -0.00228    0.00791   -0.00969
 46 Pd   -0.00012   -0.00079   -0.03181
 47 Pd    0.00546   -0.00660   -0.00720
 48 Au   -0.00359    0.00922    0.01390
 49 Pd   -0.00941    0.00534   -0.02013
 50 Au    0.00216    0.00232    0.00813
 51 Au    0.00484    0.00274    0.02796
 52 Pd    0.00288    0.00427    0.00779
 53 Pd    0.00291    0.01096    0.00963
 54 Pd    0.00521    0.00138   -0.01190
 55 Pd    0.01309    0.01568    0.00919
 56 Pd    0.01125    0.02461    0.00680
 57 Pd    0.00047    0.00168   -0.00813
 58 Pd    0.00088    0.01382    0.00593
 59 Pd    0.01182    0.00187    0.00597
 60 Pd   -0.01729    0.00051    0.01395
 61 Pd   -0.00966    0.00125   -0.01806
 62 Pd   -0.00486   -0.00485   -0.03096
 63 Pd   -0.00142    0.00343   -0.03811

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    80.063    80.062   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    373.347   373.347   1.2% |
Hamiltonian:                                45.638     0.179   0.0% |
 Atomic:                                    10.641     8.664   0.0% |
  XC Correction:                             1.977     1.977   0.0% |
 Calculate atomic Hamiltonians:             26.253    26.253   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 8.459     8.459   0.0% |
LCAO initialization:                       300.442     0.389   0.0% |
 LCAO eigensolver:                          18.312     0.002   0.0% |
  Calculate projections:                     0.092     0.092   0.0% |
  DenseAtomicCorrection:                     0.143     0.143   0.0% |
  Distribute overlap matrix:                 7.689     7.689   0.0% |
  Orbital Layouts:                           0.884     0.884   0.0% |
  Potential matrix:                          9.429     9.429   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             279.571   279.571   0.9% |
 Set positions (LCAO WFS):                   2.171     0.499   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.215     1.215   0.0% |
  ST tci:                                    0.367     0.367   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.636     0.636   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               30348.274  2653.768   8.5% |--|
 Davidson:                               24463.323  4949.705  15.8% |-----|
  Apply H:                                2128.123  2095.333   6.7% |--|
   HMM T:                                   32.790    32.790   0.1% |
  Subspace diag:                          3788.265     0.048   0.0% |
   calc_h_matrix:                         2631.747   706.027   2.3% ||
    Apply H:                              1925.720  1890.233   6.0% |-|
     HMM T:                                 35.487    35.487   0.1% |
   diagonalize:                            145.165   145.165   0.5% |
   rotate_psi:                            1011.305  1011.305   3.2% ||
  calc. matrices:                         8659.019  4720.108  15.1% |-----|
   Apply H:                               3938.910  3873.333  12.4% |----|
    HMM T:                                  65.577    65.577   0.2% |
  diagonalize:                            2859.142  2859.142   9.1% |---|
  rotate_psi:                             2079.070  2079.070   6.6% |--|
 Density:                                 2071.382     0.010   0.0% |
  Atomic density matrices:                   5.358     5.358   0.0% |
  Mix:                                     776.869   776.869   2.5% ||
  Multipole moments:                         0.275     0.275   0.0% |
  Pseudo density:                         1288.870  1288.860   4.1% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1076.802     4.506   0.0% |
  Atomic:                                  280.900   232.853   0.7% |
   XC Correction:                           48.047    48.047   0.2% |
  Calculate atomic Hamiltonians:           575.787   575.787   1.8% ||
  Communicate:                               0.568     0.568   0.0% |
  Poisson:                                   2.480     2.480   0.0% |
  XC 3D grid:                              212.561   212.561   0.7% |
 Orthonormalize:                            82.999     0.003   0.0% |
  calc_s_matrix:                            13.893    13.893   0.0% |
  inverse-cholesky:                          7.623     7.623   0.0% |
  projections:                              43.097    43.097   0.1% |
  rotate_psi_s:                             18.382    18.382   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     143.695   143.695   0.5% |
-------------------------------------------------------------------
Total:                                             31292.180 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 22:19:18 2023
