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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 13:03:37 2023
Arch:   x86_64
Pid:    82041
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.49 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Au               
                 Pd     Pd    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Au     Pd            
       Pd     Au    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Pd     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 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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au    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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:11:42  -239.217856
iter:   2 13:14:28  -222.899385  -1.31  -1.20
iter:   3 13:17:07  -234.489875  -1.30  -1.27
iter:   4 13:19:48  -212.382551  -1.08  -1.26
iter:   5 13:22:29  -201.348942  -0.82  -1.40
iter:   6 13:25:09  -192.305078  -1.88  -1.71
iter:   7 13:27:48  -187.734407  -2.01  -1.79
iter:   8 13:30:26  -186.496882  -2.39  -1.85
iter:   9 13:33:13  -185.657324  -2.08  -1.94
iter:  10 13:35:57  -186.142836  -2.62  -2.10
iter:  11 13:38:36  -185.412023  -3.10  -2.11
iter:  12 13:41:13  -184.996052  -3.13  -2.18
iter:  13 13:43:53  -184.875931  -3.01  -2.28
iter:  14 13:46:30  -184.820001c -3.15  -2.42
iter:  15 13:49:11  -184.731975c -3.66  -2.47
iter:  16 13:51:54  -184.779878c -3.79  -2.60
iter:  17 13:54:38  -184.788074c -3.61  -2.60
iter:  18 13:57:20  -184.652220c -3.87  -2.63
iter:  19 14:00:02  -184.643224c -4.08  -2.96
iter:  20 14:02:43  -184.640092c -4.85  -3.10
iter:  21 14:05:27  -184.638127c -4.82  -3.15
iter:  22 14:08:09  -184.635978c -4.92  -3.23
iter:  23 14:10:51  -184.640545c -4.96  -3.32
iter:  24 14:13:36  -184.634462c -5.56  -3.32
iter:  25 14:16:23  -184.634465c -5.66  -3.49
iter:  26 14:19:07  -184.634639c -5.51  -3.61
iter:  27 14:21:49  -184.634694c -6.25  -3.73
iter:  28 14:24:30  -184.634412c -6.57  -3.74
iter:  29 14:27:09  -184.634990c -6.39  -3.81
iter:  30 14:29:50  -184.634461c -6.27  -3.83
iter:  31 14:32:37  -184.634758c -6.29  -3.88
iter:  32 14:35:25  -184.634689c -6.71  -4.09c
iter:  33 14:38:09  -184.634681c -6.54  -4.19c
iter:  34 14:40:55  -184.634474c -6.87  -4.24c
iter:  35 14:43:36  -184.634553c -7.32  -4.35c
iter:  36 14:46:20  -184.634423c -7.60c -4.53c

Converged after 36 iterations.

Dipole moment: (-29.896305, 1.439384, -0.021076) |e|*Ang

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

Kinetic:       -303.705432
Potential:      +35.844880
External:        +0.000000
XC:             +89.220719
Entropy (-ST):   -3.472139
Local:           -4.258520
--------------------------
Free energy:   -186.370493
Extrapolated:  -184.634423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43807    1.44638
  0   476     -0.41596    1.35364
  0   477     -0.40608    1.30968
  0   478     -0.38569    1.21483

  1   475     -0.36864    1.13224
  1   476     -0.35454    1.06241
  1   477     -0.33759    0.97775
  1   478     -0.31862    0.88341


Fermi level: -0.34204

No gap

Forces in eV/Ang:
  0 Pd   -0.01801    0.02875    0.13232
  1 Pd   -0.19403   -0.06760   -0.08177
  2 Pd   -0.06634   -0.03836   -0.05093
  3 Au   -0.08581   -0.07431   -0.64164
  4 Pd    0.18130    0.14001    0.37025
  5 Pd    0.16834   -0.11832    0.22345
  6 Au   -0.03921   -0.13289    0.20149
  7 Pd   -0.21209    0.09265   -0.08162
  8 Pd    0.12102    0.09715    0.07752
  9 Pd    0.08018   -0.21612   -0.05692
 10 Pd    0.02119   -0.05426   -0.08361
 11 Pd   -0.16034   -0.21923   -0.20049
 12 Pd   -0.01763   -0.16306    0.20020
 13 Pd    0.04627   -0.14627   -0.11650
 14 Au    0.11078   -0.17656    0.46946
 15 Pd   -0.07928   -0.12732   -0.13239
 16 Pd    0.02150    0.17137   -0.18773
 17 Pd    0.01370   -0.00709    0.10182
 18 Pd    0.01604    0.24034    0.04602
 19 Pd   -0.08741   -0.05259   -0.01254
 20 Au    0.11679    0.06826   -0.41067
 21 Pd   -0.18199   -0.17205   -0.13169
 22 Pd   -0.25292   -0.02898   -0.13426
 23 Pd    0.34519    0.15684   -0.08819
 24 Pd    0.00737   -0.11482   -0.38813
 25 Au   -0.07695    0.21114   -0.06371
 26 Au   -0.13186   -0.22403   -0.02918
 27 Pd    0.34034    0.35277   -0.07130
 28 Pd    0.00731    0.24665   -0.06689
 29 Au   -0.06715    0.08670    0.64699
 30 Pd    0.14348    0.17353    0.07203
 31 Pd    0.05598   -0.05610    0.27161
 32 Pd    0.01878   -0.22449    0.03586
 33 Au    0.19167   -0.00595   -0.44073
 34 Pd    0.06339   -0.11272    0.10188
 35 Pd    0.13940    0.00667    0.09503
 36 Pd   -0.19356   -0.19467   -0.11242
 37 Pd   -0.00245   -0.01734    0.03657
 38 Pd    0.04288   -0.00180    0.03534
 39 Pd    0.03267   -0.14495    0.25189
 40 Pd   -0.11219   -0.15071   -0.12134
 41 Au    0.10195   -0.24108    0.01800
 42 Pd   -0.03674    0.11834   -0.19922
 43 Pd   -0.00048   -0.23711    0.22408
 44 Pd   -0.13736   -0.32303    0.09717
 45 Pd    0.09715    0.11480   -0.07353
 46 Pd    0.06700   -0.20418    0.08115
 47 Pd   -0.07839    0.02637    0.02721
 48 Pd    0.07037    0.08818    0.08371
 49 Pd    0.06969   -0.01577   -0.02895
 50 Pd   -0.09540   -0.05390   -0.04076
 51 Pd    0.00194    0.10092   -0.01386
 52 Pd    0.09620    0.23849   -0.10256
 53 Au   -0.21853    0.15765   -0.22534
 54 Pd    0.10516    0.16437    0.02972
 55 Pd   -0.00481   -0.11911   -0.28177
 56 Pd    0.02271    0.05194   -0.19148
 57 Pd   -0.10819    0.32008   -0.23772
 58 Au    0.09263   -0.08756   -0.26546
 59 Pd   -0.17865    0.23984   -0.41249
 60 Au   -0.03101    0.24032    0.61598
 61 Au    0.10860    0.06364    0.67633
 62 Pd   -0.12352    0.25967   -0.03393
 63 Au   -0.13695    0.06658    0.64125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700471    0.002875   10.013232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101634    2.450612    9.991823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533167   -0.003836    9.994907    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949984    2.449941    9.935836    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395459    3.290497   12.353857    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975399    0.807292   12.339178    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.535880    3.263208   12.336981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099828    0.828389   12.308670    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551902    1.647963   14.641417    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966583    4.074008   14.627973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379449    1.632822   14.625304    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780060    4.073697   14.613616    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213095    4.898438   16.970518    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800721    2.442745   16.938848    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388407    4.897088   16.997443    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950637    2.444640   16.937259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541950    4.931881    9.981227    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959935    7.371407   10.010182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378933    4.938778   10.004602    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787352    7.366857    9.998746    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.226537    8.198066   12.275766    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777895    5.716663   12.303663    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352037    8.188342   12.303407    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.993084    5.749552   12.308014    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378067    6.541511   14.594852    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.788399    9.031478   14.627294    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.201672    6.530589   14.630747    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667657    9.045641   14.626535    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378060    0.024665   16.943808    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.626908    7.380787   17.015197    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554148    0.017353   16.957701    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801692    7.366506   16.977659    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379207   -0.022449   10.003586    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.815261    2.456778    9.955927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871082   -0.011272   10.010188    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297448    2.458039   10.009503    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682916    3.257029   12.305591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283262    0.817390   12.320490    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219147    3.276316   12.320367    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799361    0.804629   12.342022    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203639    1.623177   14.621531    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643818    4.071512   14.635465    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698598    1.650082   14.613743    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120988    4.071909   14.656074    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526064    4.882441   16.960214    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130751    2.468852   16.943145    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708972    4.894326   16.958612    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275668    2.460009   16.953218    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221895    4.923562   10.008371    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640592    7.370539    9.997105    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692732    4.909354    9.995924    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121230    7.382209    9.998614    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549420    8.215089   12.306577    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.099183    5.749633   12.294298    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062903    8.207677   12.319804    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633142    5.721958   12.288656    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054658    6.558186   14.614517    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460332    9.042372   14.609893    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.549063    6.544236   14.607119    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.940700    9.034348   14.592416    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.699171    0.024032   17.012096    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969424    7.378480   17.018131    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852390    0.025967   16.947105    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.107341    7.378774   17.014622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:50:20  -197.307452  -1.42
iter:   2 14:53:03  -223.895237  -1.34  -1.79
iter:   3 14:55:45  -187.753512  -1.91  -1.56
iter:   4 14:58:28  -185.599276  -2.44  -2.16
iter:   5 15:01:10  -185.245011  -3.05  -2.36
iter:   6 15:03:52  -185.259424c -3.11  -2.49
iter:   7 15:06:31  -185.190295c -3.59  -2.49
iter:   8 15:09:13  -185.032686c -3.56  -2.55
iter:   9 15:11:58  -184.994932c -3.78  -2.77
iter:  10 15:14:39  -184.989731c -4.32  -2.96
iter:  11 15:17:19  -184.985309c -4.90  -3.03
iter:  12 15:20:01  -184.981938c -4.72  -3.09
iter:  13 15:22:42  -184.982426c -4.60  -3.20
iter:  14 15:25:24  -184.987274c -5.02  -3.23
iter:  15 15:28:08  -184.979893c -5.14  -3.22
iter:  16 15:30:50  -184.978199c -5.57  -3.39
iter:  17 15:33:32  -184.978234c -5.64  -3.53
iter:  18 15:36:14  -184.977480c -5.64  -3.56
iter:  19 15:38:58  -184.977215c -5.93  -3.69
iter:  20 15:41:39  -184.977982c -5.95  -3.70
iter:  21 15:44:18  -184.976994c -6.19  -3.71
iter:  22 15:47:02  -184.977132c -6.08  -3.83
iter:  23 15:49:44  -184.976945c -6.25  -3.92
iter:  24 15:52:27  -184.977036c -6.67  -4.03c
iter:  25 15:55:08  -184.976974c -6.89  -4.07c
iter:  26 15:57:49  -184.977206c -6.97  -4.13c
iter:  27 16:00:31  -184.977000c -6.87  -4.10c
iter:  28 16:03:09  -184.977155c -6.95  -4.13c
iter:  29 16:05:51  -184.977115c -7.33  -4.30c
iter:  30 16:08:33  -184.977181c -7.63c -4.37c

Converged after 30 iterations.

Dipole moment: (-30.418071, 0.039459, -0.030754) |e|*Ang

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

Kinetic:       -324.200866
Potential:      +53.537393
External:        +0.000000
XC:             +91.655898
Entropy (-ST):   -3.478981
Local:           -4.230115
--------------------------
Free energy:   -186.716672
Extrapolated:  -184.977181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44081    1.43598
  0   476     -0.42237    1.35841
  0   477     -0.40931    1.30024
  0   478     -0.38811    1.20101

  1   475     -0.37297    1.12739
  1   476     -0.36205    1.07330
  1   477     -0.34722    0.99929
  1   478     -0.32309    0.87925


Fermi level: -0.34736

No gap

Forces in eV/Ang:
  0 Pd   -0.02405   -0.00891    0.05090
  1 Pd   -0.02072    0.01650   -0.04566
  2 Pd   -0.02662    0.04106   -0.06289
  3 Au    0.01051    0.00258   -0.18647
  4 Pd    0.01481   -0.10688   -0.16144
  5 Pd    0.04989    0.12270   -0.08423
  6 Au    0.03787    0.03998   -0.16435
  7 Pd   -0.02851   -0.01268   -0.03991
  8 Pd    0.01547   -0.04225    0.01714
  9 Pd    0.04540    0.00018    0.10438
 10 Pd    0.02536    0.05302   -0.00445
 11 Pd   -0.00046   -0.08951    0.07934
 12 Pd    0.01061   -0.08023    0.04884
 13 Pd    0.00280   -0.04356   -0.09923
 14 Au    0.00025   -0.04595    0.17796
 15 Pd    0.01528   -0.03807   -0.05859
 16 Pd    0.00994    0.02532   -0.02145
 17 Pd   -0.02367    0.01549   -0.02474
 18 Pd   -0.00647   -0.01439   -0.00886
 19 Pd   -0.05547   -0.01210   -0.04588
 20 Au   -0.04317   -0.04064    0.03121
 21 Pd    0.07732    0.00726   -0.08645
 22 Pd    0.03522    0.04299   -0.05644
 23 Pd   -0.06023   -0.04530   -0.10931
 24 Pd   -0.03577    0.00750    0.08284
 25 Au    0.01041    0.00093    0.05352
 26 Au    0.04969    0.04771    0.02252
 27 Pd   -0.01748   -0.05922    0.07184
 28 Pd    0.01537    0.09702   -0.01988
 29 Au   -0.04099    0.01376    0.21774
 30 Pd    0.02289    0.03826    0.00500
 31 Pd    0.00195    0.01555    0.05076
 32 Pd    0.01638   -0.03784    0.04915
 33 Au    0.00081   -0.02281   -0.12852
 34 Pd    0.02698   -0.01330    0.05290
 35 Pd    0.02436   -0.02465    0.03225
 36 Pd   -0.02433   -0.00467   -0.05720
 37 Pd   -0.05332    0.05767   -0.05702
 38 Pd   -0.03424   -0.06786   -0.06331
 39 Pd    0.02631    0.10871   -0.10738
 40 Pd   -0.01923    0.01432   -0.05514
 41 Au   -0.03772    0.01265    0.02258
 42 Pd   -0.01072   -0.06241    0.03286
 43 Pd    0.00776    0.00470   -0.01583
 44 Pd    0.02203   -0.02467   -0.00040
 45 Pd    0.00126   -0.03785   -0.00410
 46 Pd   -0.01725   -0.01917    0.02813
 47 Pd   -0.03486   -0.00915    0.00250
 48 Pd    0.01151    0.02945    0.01270
 49 Pd    0.08092   -0.01831   -0.09611
 50 Pd   -0.01214   -0.04754   -0.10469
 51 Pd    0.01176    0.06075   -0.05375
 52 Pd   -0.02397    0.02270   -0.07611
 53 Au    0.04548   -0.06266   -0.09863
 54 Pd    0.04265    0.02668   -0.01568
 55 Pd   -0.07611   -0.03359   -0.04180
 56 Pd   -0.03381    0.06724    0.09333
 57 Pd    0.02693   -0.08229    0.08675
 58 Au    0.00236    0.04046    0.15137
 59 Pd   -0.02335    0.02111    0.08364
 60 Au   -0.00810    0.08600    0.23643
 61 Au   -0.01483    0.01491    0.17077
 62 Pd   -0.02533    0.03097   -0.07152
 63 Au    0.02779    0.02349    0.17926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697614    0.002248   10.020425    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097001    2.451600    9.985820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529440    0.000202    9.987388    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950093    2.449320    9.907576    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399289    3.280475   12.340650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982920    0.819313   12.332656    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539557    3.265977   12.321403    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094121    0.828125   12.303300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555072    1.644510   14.644240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972538    4.071399   14.638731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382488    1.637978   14.623799    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778059    4.061211   14.619881    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214044    4.887653   16.978310    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801591    2.436187   16.926546    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389782    4.889900   17.022675    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951349    2.438916   16.929221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543303    4.936743    9.976591    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957505    7.373020   10.008706    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378419    4.940123   10.004190    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780205    7.364890    9.993561    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223221    8.194438   12.274194    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784163    5.715367   12.292578    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352824    8.192705   12.295582    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990675    5.746490   12.294950    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374233    6.540937   14.599219    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.788605    9.034149   14.632390    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205519    6.533098   14.632863    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.669879    9.043435   14.633549    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379836    0.038308   16.940814    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621595    7.383351   17.046952    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558405    0.023661   16.959126    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802587    7.367529   16.986531    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381232   -0.029331   10.009414    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.817681    2.454204    9.936468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874813   -0.014102   10.017231    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301816    2.455416   10.014196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677892    3.254150   12.297948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277383    0.823505   12.314680    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215912    3.268850   12.313852    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802644    0.814792   12.333306    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200165    1.622915   14.614006    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.640920    4.069968   14.638162    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696975    1.644675   14.614924    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121834    4.069541   14.657062    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526810    4.875806   16.961353    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132070    2.466096   16.941801    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707895    4.889739   16.962685    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270891    2.459326   16.953823    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224013    4.927865   10.010782    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650316    7.368338    9.986209    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690240    4.903483    9.983943    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122544    7.390101    9.992548    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547961    8.220480   12.296981    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101514    5.744677   12.280737    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068861    8.212602   12.318445    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624734    5.716824   12.280644    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051224    6.566194   14.622426    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461971    9.037238   14.616518    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.550449    6.547610   14.620495    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935966    9.039581   14.596573    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697905    0.036389   17.045524    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969118    7.380890   17.045091    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848110    0.032523   16.938847    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.108723    7.382161   17.042087    ( 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 16:12:28  -186.924506  -2.29
iter:   2 16:15:12  -190.726824  -2.17  -2.18
iter:   3 16:17:54  -186.041285  -2.53  -1.98
iter:   4 16:20:38  -185.107113  -3.53  -2.35
iter:   5 16:23:20  -185.058281  -4.01  -2.87
iter:   6 16:26:00  -185.047112c -4.40  -2.99
iter:   7 16:28:45  -185.039774c -4.78  -3.08
iter:   8 16:31:27  -185.035246c -4.51  -3.21
iter:   9 16:34:09  -185.033798c -5.10  -3.39
iter:  10 16:36:52  -185.033639c -5.65  -3.48
iter:  11 16:39:34  -185.034273c -5.50  -3.54
iter:  12 16:42:15  -185.034463c -5.63  -3.55
iter:  13 16:44:54  -185.033038c -5.74  -3.62
iter:  14 16:47:35  -185.033043c -6.27  -3.85
iter:  15 16:50:16  -185.032861c -6.57  -3.95
iter:  16 16:53:00  -185.032808c -6.60  -3.97
iter:  17 16:55:43  -185.032591c -6.50  -4.07c
iter:  18 16:58:28  -185.032695c -6.69  -4.03c
iter:  19 17:01:10  -185.032511c -7.02  -4.14c
iter:  20 17:03:52  -185.032474c -7.10  -4.26c
iter:  21 17:06:37  -185.032454c -7.08  -4.35c
iter:  22 17:09:19  -185.032505c -7.16  -4.43c
iter:  23 17:12:01  -185.032453c -7.63c -4.49c

Converged after 23 iterations.

Dipole moment: (-30.797284, -1.246380, -0.038049) |e|*Ang

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

Kinetic:       -329.241741
Potential:      +57.654391
External:        +0.000000
XC:             +92.592042
Entropy (-ST):   -3.479042
Local:           -4.297624
--------------------------
Free energy:   -186.771974
Extrapolated:  -185.032453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44667    1.44117
  0   476     -0.42572    1.35304
  0   477     -0.41363    1.29904
  0   478     -0.39040    1.19000

  1   475     -0.37736    1.12646
  1   476     -0.36642    1.07233
  1   477     -0.35035    0.99208
  1   478     -0.32692    0.87560


Fermi level: -0.35193

No gap

Forces in eV/Ang:
  0 Pd   -0.00697   -0.00893   -0.01987
  1 Pd    0.02410    0.02089   -0.05831
  2 Pd   -0.00736    0.00777   -0.02527
  3 Au    0.01185    0.00657   -0.13093
  4 Pd   -0.01637   -0.02662   -0.15011
  5 Pd   -0.02561    0.04451   -0.07734
  6 Au    0.03460    0.00207   -0.06997
  7 Pd    0.04477   -0.00128    0.00878
  8 Pd   -0.00965   -0.01552   -0.08894
  9 Pd    0.01789    0.04914   -0.00155
 10 Pd    0.00172   -0.01739   -0.06356
 11 Pd    0.00548    0.05502    0.03081
 12 Pd    0.00071   -0.01295    0.02323
 13 Pd    0.00526   -0.00359   -0.01195
 14 Au   -0.00065    0.00940    0.11038
 15 Pd    0.01616   -0.00063    0.01692
 16 Pd    0.00220   -0.00447   -0.06912
 17 Pd   -0.01971    0.00647   -0.06996
 18 Pd   -0.00332   -0.05568   -0.04694
 19 Pd   -0.00629    0.01579   -0.06267
 20 Au    0.02413    0.03161    0.01392
 21 Pd    0.01098   -0.00527    0.03666
 22 Pd    0.02209    0.00150    0.04737
 23 Pd   -0.04570   -0.02590    0.02641
 24 Pd   -0.00538    0.00252    0.09231
 25 Au   -0.03190   -0.03311    0.07755
 26 Au    0.00636    0.02005    0.06903
 27 Pd   -0.04227   -0.06524    0.03297
 28 Pd    0.00420    0.00379    0.02081
 29 Au   -0.00335   -0.00429    0.12112
 30 Pd   -0.01280   -0.01470    0.02919
 31 Pd   -0.02085    0.01731    0.01140
 32 Pd   -0.00150    0.01957    0.00264
 33 Au   -0.00901   -0.00631   -0.11396
 34 Pd    0.00709    0.02319   -0.03181
 35 Pd   -0.02017   -0.01574   -0.04358
 36 Pd    0.02614    0.03973    0.01955
 37 Pd   -0.02074    0.01168    0.01511
 38 Pd   -0.04318   -0.00898   -0.04626
 39 Pd   -0.00055    0.05283   -0.07459
 40 Pd    0.02198    0.00712   -0.05384
 41 Au   -0.01386    0.04132   -0.02282
 42 Pd   -0.01063   -0.05380    0.04651
 43 Pd    0.00754    0.03838   -0.08815
 44 Pd    0.02282    0.02490    0.01939
 45 Pd   -0.01155   -0.02346    0.01721
 46 Pd   -0.01097    0.02344    0.01466
 47 Pd   -0.01832   -0.00917    0.01194
 48 Pd   -0.00586   -0.00552   -0.04747
 49 Pd    0.02715    0.00212   -0.05156
 50 Pd    0.00990   -0.01853   -0.09532
 51 Pd    0.01181    0.00908   -0.07147
 52 Pd   -0.01551   -0.04414    0.04367
 53 Au   -0.00383   -0.00700    0.04250
 54 Pd   -0.01082   -0.01821    0.02578
 55 Pd    0.01671    0.00070    0.02879
 56 Pd    0.00667    0.01092    0.08482
 57 Pd    0.01702   -0.07754    0.05188
 58 Au   -0.02335    0.01714    0.06883
 59 Pd    0.04246   -0.02695    0.10909
 60 Au    0.00275   -0.00637    0.12604
 61 Au    0.00524    0.01653    0.09002
 62 Pd    0.01563   -0.02096   -0.02303
 63 Au   -0.00170    0.00142    0.10880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694828    0.000742   10.022300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096694    2.454859    9.972817    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525737    0.003310    9.978949    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951319    2.449416    9.866696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400263    3.271971   12.312996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984364    0.831865   12.318821    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.546642    3.266759   12.303603    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096304    0.828515   12.301093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556255    1.640978   14.632540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979207    4.075921   14.643905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384581    1.637653   14.612417    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776553    4.061237   14.626511    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214533    4.878464   16.987762    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803250    2.430895   16.917054    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.391306    4.886048   17.057342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953626    2.434688   16.926426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544552    4.940054    9.961812    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953218    7.374851    9.997811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377747    4.934085    9.997018    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774635    7.365859    9.980873    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.226096    8.197923   12.272256    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787852    5.712479   12.291200    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.354693    8.195089   12.297631    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984974    5.742027   12.291241    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371363    6.540108   14.612908    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.783141    9.032118   14.646744    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.207565    6.535817   14.644537    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667199    9.034861   14.641945    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381517    0.048289   16.941894    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.617644    7.384766   17.088252    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559867    0.026184   16.965019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800270    7.370339   16.995293    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382252   -0.031811   10.013288    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819113    2.451769    9.904619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878453   -0.012926   10.016923    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302160    2.451587   10.010719    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677693    3.257227   12.295937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270928    0.828521   12.314155    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207762    3.263366   12.303373    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804608    0.827416   12.318927    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200807    1.622689   14.600557    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637987    4.073654   14.636221    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694143    1.634284   14.621237    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123465    4.072352   14.645644    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529685    4.873511   16.965762    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131759    2.461847   16.943167    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706128    4.889274   16.967831    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264812    2.457734   16.956228    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224812    4.930049   10.005366    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660399    7.367343    9.972007    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689667    4.896968    9.962241    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125115    7.396618    9.977999    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545509    8.218432   12.297738    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.100460    5.742131   12.278179    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.071256    8.213753   12.321954    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622713    5.713190   12.278529    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050571    6.572672   14.638437    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464660    9.024893   14.626331    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.548300    6.551427   14.636411    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938584    9.040134   14.612568    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697398    0.044038   17.088259    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.970627    7.385282   17.079164    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847233    0.034888   16.930487    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.108129    7.384757   17.079083    ( 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 17:15:56  -186.890587  -2.22
iter:   2 17:18:37  -189.886981  -2.20  -2.17
iter:   3 17:21:17  -186.368764  -2.52  -2.02
iter:   4 17:23:58  -185.142085  -3.56  -2.30
iter:   5 17:26:38  -185.106027  -4.07  -2.86
iter:   6 17:29:23  -185.092708c -4.23  -2.96
iter:   7 17:32:02  -185.084628c -4.54  -3.05
iter:   8 17:34:43  -185.077592c -4.48  -3.18
iter:   9 17:37:22  -185.076805c -5.15  -3.35
iter:  10 17:40:05  -185.079331c -5.49  -3.41
iter:  11 17:42:46  -185.076004c -5.41  -3.36
iter:  12 17:45:25  -185.075482c -5.54  -3.53
iter:  13 17:48:05  -185.074736c -5.69  -3.73
iter:  14 17:50:45  -185.074809c -6.11  -3.86
iter:  15 17:53:24  -185.074412c -6.34  -3.99
iter:  16 17:56:06  -185.074657c -6.18  -3.98
iter:  17 17:58:47  -185.074064c -6.37  -3.95
iter:  18 18:01:28  -185.074149c -6.83  -4.21c
iter:  19 18:04:11  -185.074086c -7.20  -4.35c
iter:  20 18:06:50  -185.074166c -7.04  -4.41c
iter:  21 18:09:29  -185.074143c -7.42c -4.56c

Converged after 21 iterations.

Dipole moment: (-31.719049, -2.405349, -0.042085) |e|*Ang

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

Kinetic:       -338.384561
Potential:      +65.186095
External:        +0.000000
XC:             +94.187906
Entropy (-ST):   -3.468924
Local:           -4.329121
--------------------------
Free energy:   -186.808605
Extrapolated:  -185.074143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45510    1.44908
  0   476     -0.43058    1.34601
  0   477     -0.41981    1.29780
  0   478     -0.39404    1.17638

  1   475     -0.38377    1.12619
  1   476     -0.37184    1.06713
  1   477     -0.35424    0.97925
  1   478     -0.33253    0.87139


Fermi level: -0.35839

No gap

Forces in eV/Ang:
  0 Pd    0.01089    0.00398   -0.02117
  1 Pd    0.02789    0.00432   -0.02603
  2 Pd    0.01019   -0.01428   -0.00542
  3 Au   -0.00971   -0.00151   -0.07415
  4 Pd   -0.02493    0.06124   -0.03631
  5 Pd   -0.03763   -0.05879   -0.03947
  6 Au    0.01160    0.00730   -0.03532
  7 Pd    0.01983    0.00735    0.02360
  8 Pd   -0.00889    0.01664   -0.05586
  9 Pd   -0.00286    0.01503   -0.05979
 10 Pd   -0.01401   -0.04942   -0.07179
 11 Pd   -0.01821    0.07890   -0.03004
 12 Pd   -0.00434    0.05032    0.00185
 13 Pd   -0.00732    0.03144    0.00669
 14 Au   -0.00489    0.02904    0.02291
 15 Pd    0.00043    0.03009   -0.00576
 16 Pd   -0.01462   -0.01103   -0.04585
 17 Pd    0.00628   -0.01158   -0.01572
 18 Pd    0.00331   -0.01325   -0.03925
 19 Pd    0.02993    0.01026    0.00619
 20 Au    0.02138    0.00656   -0.00194
 21 Pd   -0.03885    0.02999    0.06438
 22 Pd   -0.00153   -0.04145    0.06324
 23 Pd    0.00919    0.02579    0.06332
 24 Pd    0.00038   -0.00836    0.06230
 25 Au   -0.00959   -0.02392    0.04007
 26 Au   -0.00650    0.01617    0.05199
 27 Pd   -0.03604   -0.00704    0.00322
 28 Pd   -0.01257   -0.07432    0.01418
 29 Au    0.01338   -0.01201    0.02797
 30 Pd   -0.02485   -0.03060    0.01567
 31 Pd   -0.01432   -0.00373    0.02679
 32 Pd   -0.01243    0.03935   -0.03521
 33 Au   -0.00196    0.00548   -0.08577
 34 Pd   -0.01069    0.01892   -0.04884
 35 Pd   -0.01757    0.00808   -0.04974
 36 Pd    0.03187    0.00782    0.00688
 37 Pd    0.05049   -0.04706    0.03967
 38 Pd   -0.00527    0.06065   -0.03159
 39 Pd   -0.02543   -0.06906   -0.00798
 40 Pd    0.00652    0.00368   -0.00897
 41 Au    0.01335    0.00037   -0.01508
 42 Pd    0.00318    0.02569    0.03968
 43 Pd    0.00651    0.00047   -0.02528
 44 Pd   -0.00016    0.03503    0.00512
 45 Pd   -0.00334    0.01909   -0.03186
 46 Pd    0.00822    0.02322   -0.01948
 47 Pd    0.01455    0.00114   -0.02003
 48 Pd   -0.01140   -0.01465   -0.04686
 49 Pd   -0.02666    0.00518    0.02483
 50 Pd    0.02248    0.02115   -0.00880
 51 Pd    0.00502   -0.04172   -0.00361
 52 Pd    0.00982   -0.03769    0.06830
 53 Au   -0.02349    0.03657    0.00683
 54 Pd   -0.02414   -0.01987    0.02281
 55 Pd    0.04280    0.04177    0.02337
 56 Pd    0.01108   -0.03452    0.06484
 57 Pd   -0.01085    0.01653   -0.01309
 58 Au   -0.00338   -0.00271    0.03688
 59 Pd    0.04309   -0.05605    0.05759
 60 Au    0.01125   -0.04680    0.03800
 61 Au   -0.00397   -0.00578    0.02751
 62 Pd    0.03158   -0.04442    0.02380
 63 Au   -0.00917   -0.01147    0.04330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694859    0.000762   10.022021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098926    2.456341    9.965483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525295    0.003316    9.974539    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950422    2.449122    9.842112    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398291    3.275026   12.299185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982001    0.830424   12.309218    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.550510    3.268773   12.291101    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097656    0.829349   12.302125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556196    1.641318   14.624203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981760    4.078023   14.640590    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384087    1.632971   14.600965    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773528    4.067609   14.625974    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214375    4.880059   16.991852    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802844    2.432064   16.912596    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.391278    4.887007   17.073600    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954371    2.436113   16.922892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543321    4.940570    9.952171    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952502    7.374212    9.993356    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377876    4.931534    9.990631    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775335    7.366777    9.977841    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.228197    8.198214   12.271557    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785667    5.715506   12.295838    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355294    8.191633   12.303721    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984085    5.743420   12.294693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369736    6.538836   14.624856    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.781090    9.029361   14.655942    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.208389    6.539296   14.653831    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.662550    9.031470   14.646026    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380761    0.044599   16.943027    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.617082    7.384202   17.108141    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.558154    0.024527   16.968409    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798274    7.370728   17.002667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381461   -0.029173   10.011267    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819682    2.451255    9.882658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878824   -0.011088   10.012749    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301203    2.451126   10.005165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680328    3.258063   12.294237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274369    0.825345   12.317274    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204633    3.267781   12.295529    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802715    0.824156   12.312509    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200792    1.623166   14.594869    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.638182    4.074103   14.634774    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693582    1.633936   14.627894    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124832    4.072405   14.640527    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530523    4.875800   16.967448    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131595    2.462563   16.939054    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706466    4.890913   16.967448    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264190    2.457365   16.954291    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224094    4.929813    9.999152    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.661707    7.367169    9.969345    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691731    4.896750    9.953688    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126600    7.394814    9.973136    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545785    8.214735   12.303674    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.098210    5.744650   12.274687    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070346    8.212795   12.325015    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625212    5.716364   12.278928    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050794    6.571847   14.652015    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464362    9.022946   14.628638    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.547828    6.552861   14.648165    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943209    9.034537   14.624293    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.698371    0.043020   17.110200    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.970206    7.386006   17.096236    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849873    0.031461   16.929536    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.107406    7.384737   17.098848    ( 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 18:13:33  -185.546424  -2.75
iter:   2 18:16:15  -185.306310  -2.91  -2.46
iter:   3 18:18:57  -185.183119c -3.75  -2.72
iter:   4 18:21:38  -185.129371c -4.22  -2.80
iter:   5 18:24:20  -185.102006c -4.72  -2.96
iter:   6 18:27:00  -185.095733c -4.74  -3.25
iter:   7 18:29:42  -185.094263c -4.98  -3.42
iter:   8 18:32:20  -185.093846c -5.59  -3.55
iter:   9 18:35:07  -185.093826c -5.92  -3.61
iter:  10 18:37:51  -185.096751c -5.54  -3.65
iter:  11 18:40:31  -185.093834c -5.68  -3.45
iter:  12 18:43:15  -185.093204c -6.15  -3.83
iter:  13 18:45:57  -185.093217c -6.64  -3.97
iter:  14 18:48:40  -185.093093c -6.77  -4.02c
iter:  15 18:51:27  -185.093031c -6.58  -4.09c
iter:  16 18:54:10  -185.092900c -6.71  -4.18c
iter:  17 18:56:53  -185.092930c -7.01  -4.10c
iter:  18 18:59:38  -185.092804c -7.25  -4.30c
iter:  19 19:02:22  -185.092813c -7.45c -4.40c

Converged after 19 iterations.

Dipole moment: (-31.791892, -2.515552, -0.042235) |e|*Ang

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

Kinetic:       -344.575680
Potential:      +70.443996
External:        +0.000000
XC:             +95.112788
Entropy (-ST):   -3.461843
Local:           -4.342995
--------------------------
Free energy:   -186.823734
Extrapolated:  -185.092813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45896    1.45318
  0   476     -0.43336    1.34579
  0   477     -0.42219    1.29574
  0   478     -0.39602    1.17226

  1   475     -0.38698    1.12807
  1   476     -0.37379    1.06277
  1   477     -0.35610    0.97436
  1   478     -0.33475    0.86839


Fermi level: -0.36122

No gap

Forces in eV/Ang:
  0 Pd    0.00924   -0.00123   -0.00354
  1 Pd    0.00708   -0.01287   -0.01529
  2 Pd    0.00589   -0.01665   -0.00437
  3 Au   -0.00088   -0.00317   -0.02289
  4 Pd   -0.00219    0.02609   -0.03326
  5 Pd   -0.02991   -0.03546   -0.03470
  6 Au    0.00410    0.00107   -0.01075
  7 Pd    0.00474   -0.00356    0.02532
  8 Pd    0.00026    0.01593   -0.03739
  9 Pd   -0.00977   -0.01022   -0.04560
 10 Pd   -0.01188   -0.02254   -0.04376
 11 Pd   -0.01656    0.03714   -0.02937
 12 Pd   -0.00034    0.03193   -0.00421
 13 Pd   -0.01721    0.01556   -0.01403
 14 Au   -0.01145    0.00662   -0.02502
 15 Pd    0.00316    0.01657   -0.03043
 16 Pd    0.00102   -0.00175   -0.03283
 17 Pd    0.01538   -0.00287    0.02026
 18 Pd    0.00230    0.00926   -0.01252
 19 Pd    0.02077    0.00473    0.02716
 20 Au   -0.00977   -0.00194    0.01288
 21 Pd   -0.02082    0.03416    0.03589
 22 Pd    0.00017   -0.02524    0.04035
 23 Pd    0.00309    0.03864    0.03879
 24 Pd   -0.00030   -0.01173    0.06237
 25 Au   -0.01051    0.01614    0.00618
 26 Au    0.00829   -0.00243    0.01960
 27 Pd   -0.01299    0.00516    0.00682
 28 Pd   -0.01087   -0.04699   -0.00614
 29 Au    0.01607   -0.00659   -0.01233
 30 Pd   -0.00922   -0.00140    0.00941
 31 Pd   -0.00844   -0.00901    0.04440
 32 Pd   -0.00270    0.02021   -0.03813
 33 Au   -0.00506    0.00413   -0.01671
 34 Pd   -0.00706   -0.00228   -0.01503
 35 Pd   -0.00631    0.00743   -0.01692
 36 Pd    0.01036   -0.00634   -0.00873
 37 Pd    0.03102   -0.03671    0.02950
 38 Pd   -0.00093    0.02743   -0.03243
 39 Pd    0.00251   -0.03728   -0.01919
 40 Pd   -0.00650   -0.00251   -0.01168
 41 Au   -0.00748    0.00117   -0.02714
 42 Pd    0.00700    0.00227    0.02039
 43 Pd    0.02145    0.00145   -0.03016
 44 Pd   -0.00194    0.01006    0.00699
 45 Pd    0.00755    0.01535   -0.02737
 46 Pd    0.00873    0.00845   -0.01021
 47 Pd    0.01269   -0.00187   -0.01616
 48 Pd   -0.00604   -0.00380   -0.01740
 49 Pd   -0.02557    0.00342    0.02924
 50 Pd    0.00135    0.02194    0.01192
 51 Pd    0.00085   -0.01359    0.01186
 52 Pd    0.01888   -0.01575    0.04208
 53 Au    0.00014    0.02917    0.04029
 54 Pd   -0.01176   -0.01741    0.01609
 55 Pd    0.01874    0.02727    0.02166
 56 Pd    0.01763   -0.01671    0.03828
 57 Pd   -0.01438    0.01910   -0.00483
 58 Au   -0.02061   -0.00917    0.00192
 59 Pd    0.02702   -0.02330    0.04132
 60 Au    0.01017   -0.02173   -0.00732
 61 Au   -0.00725   -0.01316    0.00309
 62 Pd    0.01260   -0.01771    0.02296
 63 Au   -0.00944   -0.00464    0.00348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695827    0.000337   10.022391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100422    2.455155    9.958784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525419    0.001415    9.970659    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950172    2.448506    9.823782    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397628    3.278174   12.284568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977212    0.826794   12.297900    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553597    3.270344   12.281120    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.098444    0.828891   12.305853    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556612    1.643204   14.614713    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982234    4.077211   14.633905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382502    1.628448   14.588876    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769530    4.074380   14.622552    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214469    4.883954   16.994067    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799993    2.433946   16.906359    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389497    4.887346   17.080426    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955518    2.438418   16.915322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543311    4.941168    9.942010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954169    7.373878    9.994175    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378162    4.931705    9.985758    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.777723    7.367707    9.979789    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.226764    8.197505   12.273708    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782900    5.722162   12.301806    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356139    8.187075   12.311661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983074    5.749389   12.300216    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368329    6.536461   14.641511    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.778458    9.031085   14.661922    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210986    6.541000   14.661407    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.658448    9.029785   14.650297    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379046    0.037830   16.942081    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.618595    7.383265   17.119513    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556562    0.024603   16.971622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.369764   17.014182    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381085   -0.025777   10.005287    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819220    2.451224    9.867897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878482   -0.011041   10.009730    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300325    2.451561   10.000801    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682458    3.257297   12.291012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279463    0.819382   12.322283    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202342    3.272418   12.285675    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803053    0.819326   12.304477    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199348    1.623084   14.589143    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636224    4.074770   14.630033    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694190    1.632574   14.634477    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129120    4.072793   14.632883    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530977    4.877574   16.969493    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132848    2.464530   16.933007    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707671    4.892443   16.966427    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265102    2.456686   16.951101    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223112    4.929775    9.994019    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659915    7.367294    9.970797    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692393    4.899112    9.949601    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127615    7.393386    9.971642    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548521    8.211201   12.311445    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.098079    5.749239   12.278201    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068994    8.210162   12.328713    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627768    5.721186   12.281699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053196    6.570331   14.665628    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462429    9.023466   14.630601    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544188    6.552718   14.656048    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949000    9.029189   14.637484    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700227    0.041083   17.123525    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.968721    7.384600   17.107977    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852355    0.028094   16.931296    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.105967    7.384544   17.111898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:06:20  -185.389054  -2.76
iter:   2 19:09:08  -185.289428  -3.12  -2.60
iter:   3 19:11:55  -185.296873c -3.65  -2.78
iter:   4 19:14:39  -185.130889c -4.07  -2.64
iter:   5 19:17:24  -185.110217c -4.79  -3.03
iter:   6 19:20:07  -185.106199c -4.72  -3.31
iter:   7 19:22:48  -185.105131c -5.12  -3.47
iter:   8 19:25:03  -185.104743c -5.55  -3.57
iter:   9 19:27:57  -185.104524c -5.83  -3.65
iter:  10 19:31:03  -185.106793c -5.57  -3.70
iter:  11 19:34:10  -185.104287c -5.77  -3.59
iter:  12 19:37:22  -185.104045c -6.21  -3.83
iter:  13 19:40:11  -185.104066c -6.65  -4.00c
iter:  14 19:43:11  -185.103953c -6.73  -4.06c
iter:  15 19:46:19  -185.103816c -6.56  -4.15c
iter:  16 19:49:40  -185.103936c -6.79  -4.18c
iter:  17 19:52:47  -185.103758c -7.14  -4.22c
iter:  18 19:55:54  -185.103726c -7.30  -4.38c
iter:  19 19:58:51  -185.103732c -7.30  -4.46c
iter:  20 20:01:50  -185.103689c -7.43c -4.56c

Converged after 20 iterations.

Dipole moment: (-31.436956, -2.290139, -0.041169) |e|*Ang

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

Kinetic:       -346.432144
Potential:      +71.887294
External:        +0.000000
XC:             +95.526309
Entropy (-ST):   -3.454742
Local:           -4.357777
--------------------------
Free energy:   -186.831060
Extrapolated:  -185.103689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46103    1.45566
  0   476     -0.43516    1.34739
  0   477     -0.42316    1.29355
  0   478     -0.39753    1.17257

  1   475     -0.38896    1.13073
  1   476     -0.37434    1.05832
  1   477     -0.35708    0.97210
  1   478     -0.33584    0.86665


Fermi level: -0.36267

No gap

Forces in eV/Ang:
  0 Pd    0.00855    0.00110    0.01687
  1 Pd   -0.00150   -0.01101    0.00250
  2 Pd    0.00108   -0.00975    0.00193
  3 Au   -0.00739    0.00492   -0.00487
  4 Pd    0.00422    0.00810    0.00236
  5 Pd   -0.00612   -0.02236   -0.01290
  6 Au   -0.00433    0.01087   -0.02936
  7 Pd   -0.00344   -0.00022   -0.00710
  8 Pd    0.00539   -0.00114   -0.00982
  9 Pd   -0.00973   -0.00630   -0.03760
 10 Pd   -0.00553    0.00537   -0.03308
 11 Pd   -0.00297   -0.00959   -0.03514
 12 Pd    0.00036    0.01060   -0.01594
 13 Pd   -0.00594   -0.00050   -0.03563
 14 Au   -0.00408   -0.00117   -0.03207
 15 Pd    0.00056   -0.00305   -0.04529
 16 Pd    0.00003   -0.00148    0.01194
 17 Pd    0.01324   -0.00038    0.03999
 18 Pd    0.00019    0.02228    0.00317
 19 Pd    0.00894   -0.00345    0.03144
 20 Au   -0.00732    0.00980    0.02213
 21 Pd   -0.01135    0.00555    0.01164
 22 Pd    0.00050   -0.00030    0.03003
 23 Pd    0.00858    0.00265    0.01299
 24 Pd    0.00630    0.00741    0.02909
 25 Au    0.01642   -0.01297    0.01572
 26 Au   -0.01505    0.01217    0.01506
 27 Pd   -0.00860    0.01381   -0.01699
 28 Pd   -0.00345   -0.00766   -0.01070
 29 Au   -0.01184   -0.00164   -0.01659
 30 Pd   -0.00599    0.00194   -0.00444
 31 Pd    0.01115    0.00009    0.03289
 32 Pd    0.00034   -0.00849   -0.03742
 33 Au   -0.00068    0.00492   -0.00556
 34 Pd    0.00294   -0.01073    0.00726
 35 Pd    0.00453    0.00141   -0.00157
 36 Pd   -0.00074   -0.00734   -0.01417
 37 Pd    0.00839   -0.01015    0.01041
 38 Pd    0.00767    0.00073   -0.00696
 39 Pd    0.00760   -0.01354   -0.01054
 40 Pd   -0.00598   -0.00378   -0.00469
 41 Au    0.00538   -0.01669   -0.01112
 42 Pd   -0.00519    0.02442   -0.00920
 43 Pd   -0.00703   -0.00871   -0.00288
 44 Pd   -0.00704    0.00144   -0.00389
 45 Pd    0.00824    0.00870   -0.02391
 46 Pd    0.00332   -0.01446   -0.01435
 47 Pd    0.00165    0.00613   -0.02451
 48 Pd   -0.00381    0.00544    0.00386
 49 Pd   -0.01318    0.00615    0.03387
 50 Pd    0.00358    0.01533    0.04145
 51 Pd   -0.00533   -0.00347    0.03779
 52 Pd    0.01213    0.01904    0.01622
 53 Au    0.00705   -0.01100   -0.00306
 54 Pd   -0.01130    0.00759    0.00362
 55 Pd    0.00374    0.00139    0.00665
 56 Pd    0.00345   -0.00912   -0.00464
 57 Pd    0.00520    0.01633   -0.00842
 58 Au    0.00628   -0.00000    0.00721
 59 Pd   -0.01336   -0.00475    0.01203
 60 Au    0.00822   -0.01159   -0.01729
 61 Au   -0.00997   -0.01119    0.01038
 62 Pd   -0.00357    0.00595    0.02050
 63 Au    0.01110   -0.00311   -0.00241

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.336    60.336   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    278.446   278.446   1.1% |
Hamiltonian:                                38.190     0.181   0.0% |
 Atomic:                                     3.520     0.715   0.0% |
  XC Correction:                             2.805     2.805   0.0% |
 Calculate atomic Hamiltonians:             24.544    24.544   0.1% |
 Communicate:                                0.084     0.084   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 9.766     9.766   0.0% |
LCAO initialization:                       264.403     0.485   0.0% |
 LCAO eigensolver:                          11.126     0.006   0.0% |
  Calculate projections:                     0.131     0.131   0.0% |
  DenseAtomicCorrection:                     0.103     0.103   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           1.716     1.716   0.0% |
  Potential matrix:                          9.037     9.037   0.0% |
  Sum over cells:                            0.103     0.103   0.0% |
 LCAO to grid:                             250.071   250.071   1.0% |
 Set positions (LCAO WFS):                   2.719     0.604   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.546     1.546   0.0% |
  ST tci:                                    0.462     0.462   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.966     0.966   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                               24392.810   230.380   0.9% |
 Davidson:                               21618.961  4082.990  16.2% |-----|
  Apply H:                                1699.465  1667.229   6.6% |--|
   HMM T:                                   32.236    32.236   0.1% |
  Subspace diag:                          3332.475     0.048   0.0% |
   calc_h_matrix:                         2328.220   656.666   2.6% ||
    Apply H:                              1671.554  1639.636   6.5% |--|
     HMM T:                                 31.918    31.918   0.1% |
   diagonalize:                             79.563    79.563   0.3% |
   rotate_psi:                             924.645   924.645   3.7% ||
  calc. matrices:                         7476.307  4101.320  16.3% |------|
   Apply H:                               3374.987  3309.687  13.2% |----|
    HMM T:                                  65.300    65.300   0.3% |
  diagonalize:                            3261.428  3261.428  13.0% |----|
  rotate_psi:                             1766.296  1766.296   7.0% |--|
 Density:                                 1653.939     0.010   0.0% |
  Atomic density matrices:                   3.616     3.616   0.0% |
  Mix:                                     646.766   646.766   2.6% ||
  Multipole moments:                         0.271     0.271   0.0% |
  Pseudo density:                         1003.276  1003.268   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              815.671     3.670   0.0% |
  Atomic:                                  123.973    74.126   0.3% |
   XC Correction:                           49.847    49.847   0.2% |
  Calculate atomic Hamiltonians:           506.789   506.789   2.0% ||
  Communicate:                               0.755     0.755   0.0% |
  Poisson:                                   1.782     1.782   0.0% |
  XC 3D grid:                              178.703   178.703   0.7% |
 Orthonormalize:                            73.858     0.003   0.0% |
  calc_s_matrix:                            12.107    12.107   0.0% |
  inverse-cholesky:                          1.571     1.571   0.0% |
  projections:                              42.356    42.356   0.2% |
  rotate_psi_s:                             17.821    17.821   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.995   102.995   0.4% |
-------------------------------------------------------------------
Total:                                             25138.208 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:02:35 2023
