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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 13:17:03 2023
Arch:   x86_64
Pid:    76041
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: 251.92 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:25:19  -239.852718
iter:   2 13:28:11  -222.715144  -1.31  -1.20
iter:   3 13:31:05  -227.641413  -1.28  -1.27
iter:   4 13:33:58  -218.498824  -0.99  -1.28
iter:   5 13:36:49  -201.153979  -0.90  -1.40
iter:   6 13:39:39  -192.023410  -1.87  -1.73
iter:   7 13:42:29  -188.102035  -2.02  -1.80
iter:   8 13:45:19  -186.899690  -2.42  -1.84
iter:   9 13:48:05  -187.341454  -2.26  -1.94
iter:  10 13:50:50  -185.790832  -2.53  -2.00
iter:  11 13:53:34  -185.486941  -3.11  -2.13
iter:  12 13:56:19  -185.333836c -2.94  -2.19
iter:  13 13:59:10  -185.136583c -2.96  -2.28
iter:  14 14:02:02  -185.113528c -3.46  -2.40
iter:  15 14:04:47  -185.200327c -3.56  -2.47
iter:  16 14:07:45  -185.153383c -3.62  -2.48
iter:  17 14:10:40  -185.040998c -3.74  -2.51
iter:  18 14:13:37  -185.008647c -4.01  -2.69
iter:  19 14:16:31  -184.998410c -4.29  -2.82
iter:  20 14:19:25  -184.990251c -4.60  -2.93
iter:  21 14:22:18  -184.998470c -4.57  -3.02
iter:  22 14:25:25  -184.989285c -4.63  -3.01
iter:  23 14:28:31  -184.982217c -4.84  -3.09
iter:  24 14:31:33  -184.978251c -5.18  -3.25
iter:  25 14:34:39  -184.977517c -5.35  -3.35
iter:  26 14:37:44  -184.976447c -5.44  -3.40
iter:  27 14:40:49  -184.977148c -5.84  -3.46
iter:  28 14:43:51  -184.976336c -5.86  -3.46
iter:  29 14:46:57  -184.976629c -6.08  -3.47
iter:  30 14:50:01  -184.976374c -6.05  -3.52
iter:  31 14:53:05  -184.976472c -6.04  -3.57
iter:  32 14:56:09  -184.976569c -6.13  -3.62
iter:  33 14:59:13  -184.976934c -6.42  -3.67
iter:  34 15:02:18  -184.976540c -6.56  -3.72
iter:  35 15:05:20  -184.977008c -6.47  -3.74
iter:  36 15:08:26  -184.976570c -6.29  -3.84
iter:  37 15:11:29  -184.976547c -6.68  -3.99
iter:  38 15:14:35  -184.976399c -6.88  -4.09c
iter:  39 15:17:37  -184.976602c -7.04  -4.13c
iter:  40 15:20:38  -184.976270c -7.13  -4.17c
iter:  41 15:23:40  -184.976373c -7.39  -4.21c
iter:  42 15:26:43  -184.976236c -7.53c -4.29c

Converged after 42 iterations.

Dipole moment: (-31.692906, -3.618958, -0.013440) |e|*Ang

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

Kinetic:       -316.823036
Potential:      +47.718262
External:        +0.000000
XC:             +90.087747
Entropy (-ST):   -3.480032
Local:           -4.219194
--------------------------
Free energy:   -186.716252
Extrapolated:  -184.976236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43831    1.44181
  0   476     -0.42749    1.39724
  0   477     -0.41452    1.34126
  0   478     -0.39116    1.23429

  1   475     -0.37768    1.16965
  1   476     -0.35813    1.07342
  1   477     -0.33815    0.97367
  1   478     -0.33274    0.94667


Fermi level: -0.34342

No gap

Forces in eV/Ang:
  0 Pd   -0.10227   -0.20778   -0.21097
  1 Au    0.01430    0.13997   -0.62047
  2 Pd    0.16292   -0.06946   -0.19246
  3 Pd    0.13898    0.01549    0.05270
  4 Pd    0.00257    0.11772   -0.08559
  5 Pd    0.10973    0.10195    0.04234
  6 Pd    0.11596    0.18513    0.06645
  7 Au    0.11406    0.01948    0.19577
  8 Pd    0.03979   -0.20059   -0.21386
  9 Au   -0.14382    0.07802   -0.50076
 10 Pd    0.10212   -0.20368   -0.09901
 11 Pd    0.31641   -0.04608   -0.24774
 12 Pd    0.16610   -0.14923   -0.04982
 13 Pd    0.18992   -0.11751   -0.05630
 14 Au    0.22024   -0.09977    0.65988
 15 Au    0.10067   -0.30199    0.63920
 16 Pd    0.15852   -0.00410    0.04993
 17 Pd    0.14559   -0.00828    0.06214
 18 Pd   -0.01140    0.00005    0.12759
 19 Pd   -0.08516   -0.06127   -0.02693
 20 Au    0.09991   -0.18845   -0.01812
 21 Pd   -0.05654   -0.13896    0.02953
 22 Pd   -0.18226   -0.31739    0.04352
 23 Pd    0.02494    0.07262   -0.09495
 24 Pd    0.06945    0.09910   -0.51859
 25 Pd    0.08287   -0.01296   -0.08188
 26 Pd   -0.03169   -0.13783   -0.08680
 27 Pd    0.00134    0.15201    0.09573
 28 Pd    0.07276   -0.07322   -0.08958
 29 Pd    0.03224    0.05763   -0.00497
 30 Pd    0.20891   -0.11483   -0.01933
 31 Au    0.41204   -0.02502    0.45704
 32 Pd   -0.12890    0.11245   -0.07251
 33 Pd   -0.00831    0.09223   -0.04199
 34 Pd    0.08249    0.02742   -0.18455
 35 Pd   -0.13387    0.10890   -0.09223
 36 Pd   -0.10989    0.34129    0.17020
 37 Au   -0.02282   -0.02361    0.00096
 38 Pd   -0.00026    0.31468    0.05743
 39 Au   -0.22933    0.02606    0.01116
 40 Pd   -0.03102    0.11214    0.21321
 41 Pd   -0.10908   -0.11158   -0.05851
 42 Pd   -0.12385    0.17797   -0.05313
 43 Pd   -0.12129    0.01622   -0.21155
 44 Pd   -0.24349    0.13404    0.16115
 45 Au   -0.10869    0.16339    0.46691
 46 Pd   -0.06547    0.01873    0.01987
 47 Pd   -0.19552    0.12876   -0.07367
 48 Pd   -0.00511   -0.05282    0.09434
 49 Pd   -0.05092   -0.04090   -0.02561
 50 Pd   -0.13383   -0.00036    0.06086
 51 Au   -0.00638   -0.01591   -0.41922
 52 Pd    0.13524   -0.22401    0.16064
 53 Pd    0.04985   -0.12703    0.03974
 54 Pd   -0.03082    0.00111    0.05849
 55 Pd   -0.01282   -0.19540   -0.09255
 56 Au    0.01786   -0.01269    0.00698
 57 Pd    0.05239    0.06784    0.09847
 58 Pd   -0.05447    0.10765   -0.25181
 59 Pd   -0.15259   -0.03669   -0.18737
 60 Au   -0.10530    0.18325    0.45488
 61 Au   -0.40979    0.00765    0.49093
 62 Pd   -0.21667    0.11230   -0.09866
 63 Pd   -0.02841    0.02699    0.01709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692044   -0.020778    9.978903    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122466    2.471369    9.937953    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556093   -0.006946    9.980754    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972463    2.458921   10.005270    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377586    3.288268   12.308274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969538    0.829319   12.321066    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551396    3.295009   12.323477    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132442    0.821072   12.336410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543780    1.618189   14.612279    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.944183    4.103422   14.583590    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387541    1.617880   14.623764    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827735    4.091012   14.608891    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231468    4.899821   16.945515    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815086    2.445621   16.944867    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399353    4.904767   17.016486    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.968632    2.427173   17.014418    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555652    4.914335   10.004993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973124    7.371288   10.006214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376189    4.914749   10.012759    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787578    7.365989    9.997307    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224849    8.172395   12.315021    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790439    5.719972   12.319786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359103    8.159501   12.321184    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961059    5.741130   12.307338    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384274    6.562902   14.581806    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804381    9.009068   14.625477    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211689    6.539209   14.624985    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633756    9.025565   14.643238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384605   -0.007322   16.941540    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636847    7.377879   16.950000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560692   -0.011483   16.948565    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.837298    7.369614   16.996202    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364439    0.011245    9.992749    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795263    2.466595    9.995801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872992    0.002742    9.981545    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270120    2.468262    9.990777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691283    3.310625   12.333853    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.281226    0.816763   12.316929    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214833    3.307964   12.322576    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.773161    0.821730   12.317948    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211757    1.649462   14.654986    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622715    4.084462   14.627814    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689887    1.656045   14.628352    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108907    4.097242   14.612510    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515451    4.928149   16.966613    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110167    2.473711   16.997188    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695724    4.916617   16.952485    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263955    2.470248   16.943131    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214347    4.909462   10.009434    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628530    7.368026    9.997439    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688889    4.914708   10.006086    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120398    7.370525    9.958078    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553324    8.168839   12.332896    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126021    5.721166   12.320806    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049305    8.191351   12.322682    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632341    5.714328   12.307577    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.054173    6.551723   14.634363    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476390    9.017148   14.643512    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534354    6.563757   14.608484    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943306    9.006695   14.614928    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691742    0.018325   16.995985    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.917586    7.372881   16.999591    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843076    0.011230   16.940631    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118195    7.374815   16.952206    ( 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 15:31:08  -194.060512  -1.55
iter:   2 15:34:09  -214.311228  -1.42  -1.87
iter:   3 15:37:04  -187.945113  -1.98  -1.64
iter:   4 15:39:52  -185.964226  -2.58  -2.18
iter:   5 15:42:53  -185.600578  -3.00  -2.39
iter:   6 15:45:49  -185.444462  -3.42  -2.49
iter:   7 15:48:48  -185.346534c -3.66  -2.57
iter:   8 15:51:40  -185.308836c -3.79  -2.72
iter:   9 15:54:38  -185.290344c -3.82  -2.83
iter:  10 15:57:35  -185.277284c -4.43  -2.98
iter:  11 16:00:31  -185.275614c -4.73  -3.06
iter:  12 16:03:32  -185.270579c -5.09  -3.12
iter:  13 16:06:28  -185.271685c -5.08  -3.16
iter:  14 16:09:19  -185.267766c -5.02  -3.23
iter:  15 16:12:19  -185.268188c -5.25  -3.29
iter:  16 16:15:09  -185.266682c -5.36  -3.38
iter:  17 16:18:10  -185.266983c -5.65  -3.43
iter:  18 16:20:54  -185.266312c -5.66  -3.52
iter:  19 16:23:47  -185.266637c -5.54  -3.52
iter:  20 16:26:38  -185.265543c -5.94  -3.64
iter:  21 16:29:39  -185.265906c -6.01  -3.73
iter:  22 16:33:18  -185.265439c -6.35  -3.79
iter:  23 16:37:03  -185.265889c -6.24  -3.86
iter:  24 16:40:00  -185.265354c -6.36  -3.87
iter:  25 16:42:53  -185.265715c -6.53  -3.96
iter:  26 16:45:51  -185.265390c -6.67  -4.00c
iter:  27 16:48:40  -185.265668c -6.87  -4.07c
iter:  28 16:51:56  -185.265504c -6.96  -4.12c
iter:  29 16:55:01  -185.265722c -7.10  -4.17c
iter:  30 16:58:01  -185.265608c -7.33  -4.23c
iter:  31 17:00:57  -185.265791c -7.55c -4.27c

Converged after 31 iterations.

Dipole moment: (-33.139094, -3.010240, -0.021705) |e|*Ang

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

Kinetic:       -328.739283
Potential:      +57.169726
External:        +0.000000
XC:             +92.240882
Entropy (-ST):   -3.483859
Local:           -4.195187
--------------------------
Free energy:   -187.007721
Extrapolated:  -185.265791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44187    1.43200
  0   476     -0.43223    1.39199
  0   477     -0.41453    1.31460
  0   478     -0.39715    1.23432

  1   475     -0.38413    1.17196
  1   476     -0.36257    1.06576
  1   477     -0.34205    0.96327
  1   478     -0.33816    0.94390


Fermi level: -0.34940

No gap

Forces in eV/Ang:
  0 Pd    0.02411   -0.05735   -0.02403
  1 Au   -0.01780   -0.01706   -0.19897
  2 Pd    0.02467   -0.00395   -0.04132
  3 Pd    0.04498    0.00961    0.03539
  4 Pd    0.05447    0.03754   -0.05979
  5 Pd   -0.02676    0.02600   -0.04780
  6 Pd   -0.07831   -0.01224   -0.19927
  7 Au   -0.03380    0.06476   -0.24544
  8 Pd    0.04355    0.04744    0.15716
  9 Au    0.10531   -0.02333    0.29334
 10 Pd   -0.02504    0.07494    0.07472
 11 Pd   -0.05969   -0.00908    0.02506
 12 Pd    0.09978   -0.06956   -0.04924
 13 Pd    0.01738   -0.02345   -0.03919
 14 Au   -0.00033   -0.02720    0.11871
 15 Au    0.03531    0.01591    0.17387
 16 Pd    0.07728    0.01595    0.03208
 17 Pd    0.02830   -0.00771   -0.00274
 18 Pd    0.01804    0.00736    0.04675
 19 Pd   -0.02121   -0.04390    0.00678
 20 Au    0.00649   -0.05522   -0.04867
 21 Pd    0.00095   -0.03944   -0.06614
 22 Pd    0.03076   -0.01795   -0.07090
 23 Pd   -0.01878    0.01838   -0.15825
 24 Pd    0.02590   -0.00904    0.13976
 25 Pd   -0.06967   -0.05504    0.13685
 26 Pd    0.00689   -0.04568    0.00252
 27 Pd    0.01766   -0.01986   -0.00258
 28 Pd    0.06504   -0.06147   -0.02432
 29 Pd    0.08900   -0.00581   -0.02625
 30 Pd    0.03687   -0.00093   -0.02043
 31 Au   -0.02464   -0.02045    0.15396
 32 Pd   -0.03661    0.03279   -0.04964
 33 Pd    0.01648    0.04226   -0.00099
 34 Pd   -0.00475    0.00163   -0.03273
 35 Pd   -0.04385    0.03638    0.01571
 36 Pd    0.01777    0.00594   -0.08633
 37 Au   -0.04190    0.06516   -0.09444
 38 Pd   -0.01086   -0.02152   -0.02891
 39 Au    0.10759    0.00302   -0.08269
 40 Pd   -0.00406    0.00869   -0.04186
 41 Pd    0.00120    0.00856    0.00449
 42 Pd   -0.02761    0.03855    0.10998
 43 Pd   -0.03903   -0.05981    0.05156
 44 Pd   -0.02994   -0.01544   -0.04971
 45 Au    0.01981    0.05120    0.16410
 46 Pd   -0.06320    0.02833   -0.02376
 47 Pd   -0.06069    0.06797   -0.01035
 48 Pd   -0.04936    0.00318    0.02848
 49 Pd   -0.01297   -0.03013   -0.02798
 50 Pd   -0.03889    0.01127    0.03105
 51 Au    0.01207    0.01927   -0.16057
 52 Pd   -0.09835   -0.05057   -0.10282
 53 Pd    0.00960    0.04351   -0.12283
 54 Pd    0.06140   -0.06523   -0.02815
 55 Pd    0.02003    0.00159   -0.01605
 56 Au   -0.06439    0.01512   -0.01696
 57 Pd    0.01894    0.00243   -0.00825
 58 Pd    0.01551    0.02384    0.00109
 59 Pd    0.02596    0.01165    0.12547
 60 Au   -0.05196   -0.01180    0.13597
 61 Au    0.02955   -0.01367    0.13703
 62 Pd   -0.07729    0.04199   -0.04763
 63 Pd   -0.08344    0.01300   -0.00339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693035   -0.030088    9.973092    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120791    2.471709    9.907199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561231   -0.008437    9.973386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979396    2.460184   10.009851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383427    3.294080   12.300586    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968379    0.833659   12.316628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544844    3.296559   12.303279    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130600    0.828270   12.313287    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549031    1.620150   14.625721    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953183    4.102139   14.607113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386449    1.622721   14.630196    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826255    4.089335   14.607742    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244656    4.890113   16.939503    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819864    2.441313   16.939826    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.402713    4.900333   17.039299    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.973945    2.424212   17.042788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.566326    4.915970   10.009180    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978382    7.370339   10.006881    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377935    4.915534   10.019704    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784006    7.360369    9.997614    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.227080    8.163609   12.309557    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789669    5.713630   12.313197    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359570    8.152698   12.314304    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959444    5.744207   12.289021    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388104    6.563467   14.588698    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798238    9.003007   14.638791    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211935    6.532220   14.623915    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635658    9.025793   14.644439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392654   -0.014997   16.937569    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646823    7.378148   16.947128    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567838   -0.013352   16.946091    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.841024    7.367050   17.019643    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358553    0.016471    9.986344    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796890    2.472518    9.995049    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873758    0.003338    9.975215    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263387    2.473815    9.991029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691482    3.316519   12.327282    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.276411    0.823339   12.306885    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213673    3.310522   12.320382    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.781085    0.822453   12.309314    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210847    1.652116   14.653814    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621162    4.083654   14.627391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685037    1.662894   14.639247    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102880    4.091122   14.614740    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508509    4.928570   16.963803    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110602    2.481683   17.021862    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687984    4.919923   16.950261    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254479    2.479472   16.940894    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209012    4.908987   10.013922    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626364    7.364187    9.994065    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682684    4.915903   10.010331    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121585    7.372332    9.934516    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544934    8.160000   12.324422    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127811    5.723842   12.308337    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055370    8.184421   12.320585    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634276    5.711485   12.304441    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047591    6.553138   14.632665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479215    9.018453   14.644151    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535167    6.567956   14.604719    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943719    9.007370   14.625403    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.684585    0.019892   17.017478    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.914418    7.371543   17.021751    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.831505    0.017433   16.934038    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108871    7.376616   16.952108    ( 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 17:05:16  -187.205403  -2.28
iter:   2 17:08:17  -189.358456  -2.21  -2.20
iter:   3 17:11:18  -186.956981  -2.53  -2.07
iter:   4 17:14:23  -185.411272  -3.39  -2.23
iter:   5 17:17:24  -185.350386  -4.02  -2.86
iter:   6 17:20:23  -185.337122c -4.25  -2.99
iter:   7 17:23:23  -185.331284c -4.78  -3.05
iter:   8 17:26:24  -185.322452c -4.46  -3.18
iter:   9 17:29:24  -185.322566c -4.98  -3.38
iter:  10 17:32:27  -185.321683c -5.37  -3.44
iter:  11 17:35:29  -185.321075c -5.77  -3.46
iter:  12 17:38:32  -185.320478c -5.85  -3.56
iter:  13 17:41:34  -185.320371c -5.43  -3.68
iter:  14 17:44:40  -185.320243c -6.20  -3.83
iter:  15 17:47:43  -185.320337c -6.44  -3.90
iter:  16 17:50:38  -185.319953c -6.34  -3.95
iter:  17 17:53:35  -185.320272c -6.31  -3.89
iter:  18 17:56:27  -185.319866c -6.54  -4.05c
iter:  19 17:59:18  -185.319776c -6.88  -4.22c
iter:  20 18:02:11  -185.319796c -6.84  -4.34c
iter:  21 18:05:04  -185.319856c -7.37  -4.48c
iter:  22 18:08:02  -185.319788c -7.48c -4.54c

Converged after 22 iterations.

Dipole moment: (-33.294528, -2.357739, -0.028423) |e|*Ang

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

Kinetic:       -332.112772
Potential:      +59.818883
External:        +0.000000
XC:             +93.015343
Entropy (-ST):   -3.483733
Local:           -4.299376
--------------------------
Free energy:   -187.061655
Extrapolated:  -185.319788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44807    1.43873
  0   476     -0.43595    1.38853
  0   477     -0.41695    1.30503
  0   478     -0.40098    1.23099

  1   475     -0.38942    1.17558
  1   476     -0.36536    1.05707
  1   477     -0.34609    0.96080
  1   478     -0.34130    0.93690


Fermi level: -0.35394

No gap

Forces in eV/Ang:
  0 Pd    0.02475    0.00229   -0.02113
  1 Au   -0.02469   -0.01495   -0.14206
  2 Pd   -0.01014   -0.00671   -0.02568
  3 Pd    0.00280    0.00196   -0.02110
  4 Pd   -0.02437   -0.01217    0.07090
  5 Pd   -0.01989   -0.01636    0.01344
  6 Pd   -0.02454   -0.01770   -0.00311
  7 Au   -0.02930    0.00259   -0.03980
  8 Pd   -0.03483    0.05886    0.07222
  9 Au    0.01361   -0.00415    0.09950
 10 Pd   -0.03358    0.06232    0.01617
 11 Pd   -0.09546    0.02079    0.06461
 12 Pd   -0.00870    0.02116   -0.00492
 13 Pd   -0.04416    0.01917    0.01116
 14 Au    0.00504    0.01197    0.06667
 15 Au    0.01603    0.02415    0.11902
 16 Pd   -0.00060    0.00413   -0.05935
 17 Pd   -0.01878    0.01992   -0.07056
 18 Pd    0.02206   -0.00086   -0.05981
 19 Pd    0.01966   -0.01045   -0.02959
 20 Au   -0.02728    0.05546    0.02622
 21 Pd    0.00476    0.02085    0.02269
 22 Pd    0.03472    0.08850    0.02911
 23 Pd   -0.00447   -0.05413    0.07905
 24 Pd   -0.01024   -0.03310    0.18126
 25 Pd   -0.04695    0.01918    0.03981
 26 Pd   -0.04023    0.01402    0.03437
 27 Pd   -0.01737   -0.01999   -0.07443
 28 Pd    0.00760   -0.00938    0.02159
 29 Pd    0.00647   -0.01229    0.01071
 30 Pd   -0.02363    0.01316    0.01171
 31 Au   -0.03103   -0.03422    0.07937
 32 Pd    0.01049   -0.00904   -0.02130
 33 Pd    0.01734    0.00195   -0.03868
 34 Pd   -0.01314   -0.00723   -0.03473
 35 Pd    0.00387    0.00024   -0.01323
 36 Pd    0.04492   -0.07569   -0.07236
 37 Au    0.04439   -0.02189    0.00420
 38 Pd    0.00609   -0.05336    0.00307
 39 Au    0.01070   -0.01773   -0.01945
 40 Pd    0.00579   -0.02221   -0.11261
 41 Pd    0.02119    0.01534   -0.04830
 42 Pd    0.05272   -0.05618    0.04413
 43 Pd    0.04481   -0.02999    0.02683
 44 Pd    0.01498   -0.00457   -0.03893
 45 Au    0.00709   -0.01720    0.09512
 46 Pd   -0.00895    0.01917    0.00422
 47 Pd    0.02245   -0.01043    0.03949
 48 Pd   -0.02510    0.01874   -0.03117
 49 Pd    0.00845   -0.00658   -0.03438
 50 Pd    0.01005    0.01016   -0.02053
 51 Au   -0.00661    0.02150   -0.11287
 52 Pd   -0.04121    0.04643   -0.08102
 53 Pd   -0.01097    0.03648   -0.05760
 54 Pd    0.03579   -0.00320   -0.06739
 55 Pd    0.01239    0.03211    0.01708
 56 Au    0.01623   -0.01612   -0.05900
 57 Pd    0.00714   -0.00198   -0.08623
 58 Pd    0.03586   -0.03303    0.03769
 59 Pd    0.05255    0.01494    0.06464
 60 Au   -0.01222    0.00125    0.07614
 61 Au    0.03880   -0.01756    0.06114
 62 Pd    0.01275   -0.00962    0.00919
 63 Pd   -0.01224   -0.02059    0.00335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696044   -0.034880    9.966679    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.116979    2.470749    9.872320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563013   -0.010342    9.965852    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983455    2.461052   10.009315    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382683    3.295604   12.306116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965978    0.833936   12.316800    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539652    3.296013   12.294949    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126719    0.831691   12.299761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546910    1.627399   14.639359    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957795    4.101542   14.626725    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382250    1.631589   14.634353    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815144    4.091068   14.614172    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249963    4.887962   16.936085    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817239    2.441320   16.938859    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.406079    4.899459   17.061343    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.978825    2.424311   17.073802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.571604    4.917156   10.003494    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978987    7.372486    9.998360    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381453    4.915747   10.015564    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784575    7.356324    9.993733    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.225057    8.166059   12.310604    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789629    5.712888   12.313607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363176    8.159482   12.315513    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958347    5.738879   12.291170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388770    6.559995   14.611971    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790103    9.002922   14.648960    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206618    6.530330   14.627418    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634192    9.024205   14.635839    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397398   -0.019821   16.938198    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651971    7.377010   16.947305    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568971   -0.013104   16.946475    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.841010    7.361396   17.042375    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356714    0.018129    9.980499    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799765    2.475768    9.989459    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872863    0.002810    9.966980    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260308    2.476791    9.988858    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696739    3.311169   12.316195    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280058    0.823063   12.303296    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213984    3.306538   12.320222    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784360    0.820605   12.303294    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211037    1.650999   14.639980    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622618    4.084643   14.620588    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689143    1.659489   14.649153    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105489    4.084800   14.617872    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506126    4.928957   16.958556    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.111048    2.483718   17.047208    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683235    4.923889   16.950011    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252312    2.482694   16.944660    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203519    4.910909   10.012290    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626262    7.361502    9.988051    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680626    4.917714   10.009779    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121177    7.375775    9.907608    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536933    8.161041   12.311367    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127425    5.728921   12.295951    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062335    8.181154   12.311315    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636607    5.713309   12.304810    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047094    6.551549   14.624339    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481622    9.019142   14.633802    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539833    6.566042   14.606548    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949799    9.009369   14.636994    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679412    0.021804   17.038974    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.915686    7.368755   17.041790    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.827087    0.019417   16.931919    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103266    7.374844   16.952605    ( 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 18:12:18  -186.420297  -2.49
iter:   2 18:15:15  -190.315601  -2.35  -2.28
iter:   3 18:18:10  -185.887398  -2.67  -2.01
iter:   4 18:21:05  -185.387568  -3.64  -2.54
iter:   5 18:23:56  -185.372210  -4.25  -3.01
iter:   6 18:26:48  -185.365718c -4.46  -3.09
iter:   7 18:29:42  -185.359974c -4.80  -3.17
iter:   8 18:32:38  -185.356454c -4.94  -3.34
iter:   9 18:35:31  -185.357674c -5.52  -3.48
iter:  10 18:38:24  -185.355949c -5.62  -3.47
iter:  11 18:41:15  -185.355489c -5.69  -3.53
iter:  12 18:44:06  -185.354936c -5.86  -3.68
iter:  13 18:46:55  -185.354675c -5.93  -3.79
iter:  14 18:49:43  -185.354667c -6.34  -3.82
iter:  15 18:52:34  -185.354832c -6.39  -3.95
iter:  16 18:55:26  -185.354416c -6.53  -3.99
iter:  17 18:58:17  -185.354329c -6.58  -3.90
iter:  18 19:01:07  -185.354250c -6.80  -4.16c
iter:  19 19:03:56  -185.354219c -6.97  -4.23c
iter:  20 19:06:44  -185.354310c -6.75  -4.34c
iter:  21 19:09:35  -185.354376c -7.27  -4.53c
iter:  22 19:12:28  -185.354231c -7.59c -4.53c

Converged after 22 iterations.

Dipole moment: (-33.616324, -1.931087, -0.029361) |e|*Ang

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

Kinetic:       -338.759053
Potential:      +65.324020
External:        +0.000000
XC:             +94.121196
Entropy (-ST):   -3.476692
Local:           -4.302048
--------------------------
Free energy:   -187.092577
Extrapolated:  -185.354231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45369    1.44369
  0   476     -0.44054    1.38938
  0   477     -0.42145    1.30552
  0   478     -0.40487    1.22860

  1   475     -0.39382    1.17564
  1   476     -0.36964    1.05649
  1   477     -0.34975    0.95712
  1   478     -0.34418    0.92939


Fermi level: -0.35833

No gap

Forces in eV/Ang:
  0 Pd    0.00657    0.02166   -0.03402
  1 Au    0.00489   -0.00743   -0.06654
  2 Pd   -0.01236   -0.00005   -0.01356
  3 Pd   -0.01893   -0.00288   -0.01888
  4 Pd   -0.03775   -0.02713    0.04883
  5 Pd   -0.01315   -0.00727    0.02450
  6 Pd    0.00368   -0.01515    0.04895
  7 Au    0.03393    0.01037    0.04376
  8 Pd   -0.03710    0.01378    0.01607
  9 Au   -0.04337   -0.01525    0.00191
 10 Pd   -0.02873   -0.01892    0.00903
 11 Pd   -0.00791    0.01279    0.04584
 12 Pd   -0.04150    0.03032    0.00835
 13 Pd   -0.01514    0.01166    0.00677
 14 Au   -0.00526    0.00553    0.06570
 15 Au   -0.01186    0.00355    0.06312
 16 Pd   -0.02529   -0.00042   -0.06129
 17 Pd   -0.01479    0.00207   -0.02672
 18 Pd   -0.00116   -0.00090   -0.03587
 19 Pd    0.02181    0.01291   -0.01072
 20 Au   -0.01602    0.04413    0.01320
 21 Pd   -0.01511    0.04295    0.05638
 22 Pd   -0.02128   -0.00003    0.06128
 23 Pd    0.02260    0.00244    0.09826
 24 Pd   -0.02398    0.00577    0.08598
 25 Pd    0.00330    0.03225    0.02212
 26 Pd   -0.02949    0.04391    0.03455
 27 Pd   -0.01259    0.00455   -0.02931
 28 Pd   -0.03120    0.01453   -0.01288
 29 Pd   -0.03703    0.00529   -0.01149
 30 Pd   -0.02655   -0.00067    0.01281
 31 Au    0.00022    0.01578    0.03452
 32 Pd    0.01894   -0.01267   -0.01283
 33 Pd   -0.00020   -0.01589   -0.01853
 34 Pd    0.00061    0.00676   -0.03494
 35 Pd    0.01747   -0.01635   -0.02996
 36 Pd    0.03667   -0.04403   -0.02819
 37 Au    0.03157   -0.05054    0.01533
 38 Pd   -0.00047   -0.00837    0.00123
 39 Au   -0.04907    0.01549   -0.02047
 40 Pd    0.00719    0.00041   -0.02305
 41 Pd    0.01376   -0.01955   -0.03551
 42 Pd    0.04871   -0.03787    0.02110
 43 Pd    0.02315   -0.00115   -0.00777
 44 Pd    0.01824   -0.00462    0.01433
 45 Au   -0.00017   -0.02287    0.04313
 46 Pd    0.02200   -0.00975   -0.01160
 47 Pd    0.02402   -0.03166    0.00126
 48 Pd    0.01204    0.01055   -0.02264
 49 Pd    0.00359    0.01010   -0.01601
 50 Pd    0.02099    0.00577   -0.04556
 51 Au   -0.00775    0.00123   -0.07187
 52 Pd    0.05897    0.02043   -0.03123
 53 Pd    0.00971    0.00044   -0.01762
 54 Pd   -0.01984    0.02068   -0.08250
 55 Pd   -0.02069    0.01342   -0.00486
 56 Au    0.04644   -0.00892   -0.02650
 57 Pd   -0.00632   -0.01006   -0.04450
 58 Pd    0.01642    0.00423    0.00836
 59 Pd    0.01068   -0.01841    0.01139
 60 Au    0.01748   -0.00730    0.04562
 61 Au    0.00364    0.00386    0.02405
 62 Pd    0.03243   -0.02148   -0.00175
 63 Pd    0.03360   -0.01217   -0.02968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698308   -0.035752    9.958134    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.116062    2.469332    9.843255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563135   -0.011302    9.959526    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983845    2.461255   10.007725    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378662    3.293704   12.312683    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962851    0.834190   12.319073    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536531    3.293900   12.293446    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129962    0.836462   12.294935    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542365    1.632369   14.650129    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955623    4.098618   14.640550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376305    1.633057   14.639013    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809965    4.092998   14.622757    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249279    4.888967   16.934505    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815527    2.441828   16.938065    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.407110    4.898740   17.084032    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.980037    2.424238   17.100470    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.572551    4.917953    9.993964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978459    7.373130    9.992048    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382859    4.915919   10.011060    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786958    7.355376    9.991129    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.222681    8.170786   12.311185    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787179    5.717228   12.320043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361375    8.159632   12.322807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960868    5.738585   12.300810    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386518    6.559927   14.634213    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786230    9.005823   14.659455    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200783    6.534276   14.633338    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632482    9.024344   14.629252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396570   -0.021384   16.935307    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651035    7.377495   16.944751    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567374   -0.013605   16.947742    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.841802    7.361328   17.061010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357289    0.018245    9.974957    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801087    2.476105    9.984878    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872852    0.003824    9.957579    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260043    2.476848    9.983929    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703903    3.304559   12.306550    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284342    0.817528   12.301398    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213642    3.304625   12.319618    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.780698    0.822577   12.295783    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211910    1.651457   14.631949    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624713    4.081872   14.613242    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696203    1.654821   14.658634    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107932    4.080863   14.618527    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.506220    4.928381   16.958132    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.111393    2.483231   17.068263    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682779    4.924605   16.947495    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252491    2.481668   16.945314    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202055    4.912944   10.009752    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626140    7.361067    9.982887    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681348    4.919474   10.004094    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120280    7.377540    9.882117    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540644    8.161845   12.300112    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129272    5.731423   12.285788    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063328    8.181120   12.295611    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634818    5.715142   12.303302    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051798    6.550213   14.617431    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482212    9.018184   14.624264    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543945    6.567325   14.607394    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953436    9.007452   14.645518    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.678380    0.021583   17.058297    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.916006    7.368094   17.057648    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.827231    0.018621   16.929077    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103758    7.373052   16.948277    ( 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 19:16:14  -185.967176  -2.62
iter:   2 19:18:54  -186.946186  -2.69  -2.40
iter:   3 19:21:31  -185.978243  -2.97  -2.24
iter:   4 19:24:09  -185.393450  -3.89  -2.45
iter:   5 19:26:51  -185.384986  -4.48  -3.09
iter:   6 19:29:34  -185.378379c -4.67  -3.18
iter:   7 19:32:16  -185.375046c -4.87  -3.30
iter:   8 19:34:43  -185.374028c -5.30  -3.44
iter:   9 19:37:07  -185.376751c -5.61  -3.53
iter:  10 19:39:30  -185.373711c -5.61  -3.44
iter:  11 19:41:57  -185.373078c -5.60  -3.54
iter:  12 19:44:23  -185.372678c -5.99  -3.77
iter:  13 19:46:50  -185.372532c -6.28  -3.85
iter:  14 19:49:19  -185.372587c -6.44  -3.91
iter:  15 19:51:46  -185.373387c -6.24  -3.99
iter:  16 19:54:01  -185.372326c -6.47  -3.86
iter:  17 19:56:17  -185.372348c -6.77  -4.00c
iter:  18 19:58:35  -185.372292c -6.95  -4.23c
iter:  19 20:00:54  -185.372274c -7.11  -4.31c
iter:  20 20:03:10  -185.372307c -7.04  -4.41c
iter:  21 20:05:25  -185.372417c -7.24  -4.51c
iter:  22 20:07:40  -185.372217c -7.40c -4.44c

Converged after 22 iterations.

Dipole moment: (-34.126929, -1.675046, -0.029370) |e|*Ang

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

Kinetic:       -344.526913
Potential:      +70.129617
External:        +0.000000
XC:             +95.085906
Entropy (-ST):   -3.469735
Local:           -4.325960
--------------------------
Free energy:   -187.107085
Extrapolated:  -185.372217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45811    1.44729
  0   476     -0.44512    1.39388
  0   477     -0.42574    1.30902
  0   478     -0.40785    1.22607

  1   475     -0.39678    1.17291
  1   476     -0.37352    1.05830
  1   477     -0.35283    0.95497
  1   478     -0.34659    0.92389


Fermi level: -0.36185

No gap

Forces in eV/Ang:
  0 Pd    0.00183    0.01983   -0.00610
  1 Au    0.01872    0.00032    0.00221
  2 Pd   -0.01001    0.00853   -0.00303
  3 Pd   -0.02381   -0.00194   -0.00506
  4 Pd   -0.02806    0.00418    0.02701
  5 Pd   -0.00280    0.00107    0.00969
  6 Pd    0.02881    0.01955    0.03288
  7 Au    0.01384   -0.01806    0.04934
  8 Pd   -0.01379   -0.01245    0.00960
  9 Au   -0.02485   -0.00680   -0.02861
 10 Pd   -0.01031   -0.03739    0.00507
 11 Pd    0.01403    0.00739    0.01532
 12 Pd   -0.02907    0.01985    0.01202
 13 Pd   -0.00056   -0.00233    0.00691
 14 Au   -0.01355    0.00499    0.04074
 15 Au   -0.01923   -0.00707    0.01385
 16 Pd   -0.01919   -0.00366   -0.02138
 17 Pd   -0.00035   -0.01189    0.00579
 18 Pd   -0.01117   -0.00079    0.01596
 19 Pd    0.00413    0.01945    0.01522
 20 Au   -0.01978    0.01822    0.00708
 21 Pd   -0.01578    0.01565    0.05035
 22 Pd    0.00215   -0.01250    0.04107
 23 Pd    0.01592   -0.01211    0.04914
 24 Pd   -0.01455    0.00048    0.05102
 25 Pd    0.01924    0.02059    0.00065
 26 Pd    0.00483    0.03808    0.01597
 27 Pd   -0.00148   -0.00079   -0.00539
 28 Pd   -0.03130    0.01605   -0.02331
 29 Pd   -0.02412    0.00236   -0.02600
 30 Pd   -0.01139    0.00629    0.02434
 31 Au   -0.00352    0.02014    0.01342
 32 Pd    0.00985   -0.00664   -0.02168
 33 Pd   -0.01055   -0.00281   -0.00416
 34 Pd    0.00821    0.00849   -0.02128
 35 Pd    0.02139   -0.01705   -0.01817
 36 Pd    0.00165   -0.00648   -0.01153
 37 Au    0.01279   -0.02269    0.01669
 38 Pd   -0.00367    0.01330   -0.00885
 39 Au   -0.02215    0.00580    0.00788
 40 Pd   -0.00237   -0.00734    0.00612
 41 Pd    0.00812   -0.00863   -0.01686
 42 Pd    0.01654   -0.02345   -0.00400
 43 Pd   -0.00253    0.01617   -0.01509
 44 Pd    0.01427   -0.00612    0.04310
 45 Au   -0.00399   -0.01277    0.00438
 46 Pd    0.01975   -0.02063   -0.02587
 47 Pd    0.01662   -0.02395   -0.01837
 48 Pd    0.01835   -0.00174   -0.00097
 49 Pd   -0.00285    0.01267   -0.01144
 50 Pd    0.01895   -0.00549   -0.04033
 51 Au    0.00567   -0.00687   -0.02111
 52 Pd    0.02898    0.01107   -0.01421
 53 Pd    0.01536   -0.00510   -0.00979
 54 Pd   -0.01390    0.01027   -0.05234
 55 Pd   -0.01809   -0.00554   -0.00771
 56 Au    0.01090   -0.00013   -0.02775
 57 Pd   -0.00917    0.00405   -0.04102
 58 Pd    0.00209    0.00841   -0.00468
 59 Pd   -0.01184   -0.00494   -0.00265
 60 Au    0.01890   -0.00771    0.02202
 61 Au   -0.00490    0.00626    0.00725
 62 Pd    0.02177   -0.01636   -0.00939
 63 Pd    0.03184    0.00138   -0.03531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699870   -0.034171    9.953997    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.117972    2.468622    9.829666    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562102   -0.010511    9.956095    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981329    2.461228   10.006895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373961    3.294411   12.318416    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960945    0.834730   12.320546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538419    3.295982   12.294545    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132005    0.836206   12.296404    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539361    1.633318   14.658030    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953195    4.096424   14.646013    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372338    1.629847   14.642460    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808562    4.094728   14.628497    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246495    4.891176   16.934912    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814825    2.441372   16.938319    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.405633    4.898904   17.099908    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.978419    2.423491   17.115076    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.571408    4.917950    9.987937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978624    7.371665    9.990208    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382183    4.915962   10.012312    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788053    7.357070    9.992377    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218883    8.174459   12.311927    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784184    5.720226   12.328545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362080    8.158468   12.330168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963567    5.736284   12.309092    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384096    6.559436   14.652407    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786268    9.009006   14.665242    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199446    6.540331   14.637785    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631855    9.023773   14.625638    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392957   -0.020668   16.930837    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648831    7.377756   16.939857    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565732   -0.012730   16.951537    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.841006    7.363456   17.072296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358315    0.017825    9.968971    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800388    2.476625    9.982403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873888    0.005320    9.950608    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262351    2.475043    9.979869    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706928    3.301144   12.299844    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.287311    0.813424   12.301820    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212899    3.305264   12.317726    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.778190    0.823795   12.293247    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211773    1.650412   14.628551    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626719    4.080098   14.608055    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700749    1.650068   14.663075    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108067    4.080777   14.617517    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507851    4.927103   16.963218    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.111228    2.481979   17.079254    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684331    4.922488   16.942603    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254120    2.478948   16.943056    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203190    4.913504   10.009057    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625528    7.362195    9.978771    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683729    4.919464    9.996811    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120998    7.377613    9.867272    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543813    8.163307   12.292150    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132130    5.732492   12.278660    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063065    8.181476   12.282124    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632138    5.715108   12.301621    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.053832    6.549850   14.610260    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481476    9.018615   14.614238    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546100    6.568967   14.607244    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953702    9.006581   14.650344    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679760    0.020357   17.070699    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.916036    7.368371   17.066737    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.829174    0.016647   16.926117    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107019    7.372730   16.941820    ( 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 20:11:09  -185.699833  -2.90
iter:   2 20:13:39  -187.215671  -2.88  -2.56
iter:   3 20:16:10  -185.524561  -3.17  -2.19
iter:   4 20:18:40  -185.392516  -4.20  -2.79
iter:   5 20:21:12  -185.387795c -4.72  -3.21
iter:   6 20:23:41  -185.382753c -4.99  -3.30
iter:   7 20:26:11  -185.380952c -5.11  -3.46
iter:   8 20:28:35  -185.380598c -5.65  -3.60
iter:   9 20:31:01  -185.380227c -5.91  -3.67
iter:  10 20:33:31  -185.382111c -5.80  -3.71
iter:  11 20:35:59  -185.379951c -5.84  -3.64
iter:  12 20:38:26  -185.379864c -6.42  -3.97
iter:  13 20:40:55  -185.379815c -6.62  -4.03c
iter:  14 20:43:25  -185.379703c -6.85  -4.10c
iter:  15 20:45:55  -185.379574c -6.82  -4.15c
iter:  16 20:48:24  -185.380112c -6.75  -4.20c
iter:  17 20:50:54  -185.379538c -6.87  -4.04c
iter:  18 20:53:22  -185.379544c -7.11  -4.39c
iter:  19 20:55:52  -185.379545c -7.45c -4.51c

Converged after 19 iterations.

Dipole moment: (-34.170749, -1.793639, -0.026833) |e|*Ang

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

Kinetic:       -347.641704
Potential:      +72.720492
External:        +0.000000
XC:             +95.605454
Entropy (-ST):   -3.464436
Local:           -4.331569
--------------------------
Free energy:   -187.111763
Extrapolated:  -185.379545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46032    1.44923
  0   476     -0.44789    1.39827
  0   477     -0.42863    1.31429
  0   478     -0.40894    1.22306

  1   475     -0.39812    1.17106
  1   476     -0.37604    1.06226
  1   477     -0.35486    0.95650
  1   478     -0.34777    0.92116


Fermi level: -0.36357

No gap

Forces in eV/Ang:
  0 Pd   -0.00262    0.00987    0.01876
  1 Au    0.01573    0.00019    0.04706
  2 Pd   -0.00516    0.01062    0.00888
  3 Pd   -0.00932   -0.00159    0.00537
  4 Pd    0.01094   -0.00377    0.00229
  5 Pd    0.00635    0.00463   -0.00985
  6 Pd    0.00762    0.00585    0.01670
  7 Au    0.00432    0.00755    0.02556
  8 Pd    0.00575   -0.01037   -0.00965
  9 Au   -0.00498   -0.00402   -0.00137
 10 Pd    0.00478   -0.01072   -0.00548
 11 Pd    0.02051   -0.00439   -0.00019
 12 Pd   -0.00782    0.00203    0.00123
 13 Pd    0.00184   -0.00375   -0.00159
 14 Au   -0.00855   -0.01034    0.00850
 15 Au   -0.00528    0.00149   -0.02037
 16 Pd   -0.00503   -0.00191    0.00404
 17 Pd    0.01419   -0.01192    0.02819
 18 Pd   -0.00313    0.00183    0.03747
 19 Pd   -0.00918    0.00594    0.02523
 20 Au    0.01270   -0.01567   -0.00743
 21 Pd    0.00076   -0.00433    0.02644
 22 Pd   -0.00669   -0.02484    0.01947
 23 Pd    0.00407    0.01408    0.00411
 24 Pd    0.00067    0.00045    0.01067
 25 Pd    0.01282   -0.00520    0.00270
 26 Pd    0.00997    0.00896   -0.00260
 27 Pd    0.00388   -0.00330   -0.00277
 28 Pd   -0.00726    0.00145   -0.02027
 29 Pd    0.00225   -0.00598   -0.02608
 30 Pd    0.00076    0.00109    0.02248
 31 Au    0.00014    0.00927   -0.00204
 32 Pd    0.00431    0.00564   -0.01249
 33 Pd   -0.01343    0.00651    0.01391
 34 Pd    0.00871    0.00737    0.00213
 35 Pd    0.01410   -0.01137   -0.00149
 36 Pd   -0.00924    0.01258   -0.00065
 37 Au   -0.00837    0.00723    0.00097
 38 Pd   -0.01035    0.00802   -0.01038
 39 Au   -0.00338    0.01578   -0.00969
 40 Pd   -0.00749    0.00740    0.01218
 41 Pd   -0.01058   -0.00279   -0.00321
 42 Pd   -0.01020    0.00198   -0.02003
 43 Pd   -0.00740    0.01408   -0.01730
 44 Pd    0.00248   -0.00543    0.02979
 45 Au   -0.00873    0.00185   -0.02111
 46 Pd    0.00821   -0.00971   -0.03384
 47 Pd    0.00281   -0.00699   -0.02883
 48 Pd    0.00640   -0.00336    0.01234
 49 Pd   -0.00763    0.00450    0.00148
 50 Pd    0.00790   -0.00699   -0.01908
 51 Au    0.01052   -0.00564    0.01021
 52 Pd    0.00777   -0.00484   -0.00458
 53 Pd    0.00175   -0.00181   -0.00693
 54 Pd   -0.01459   -0.00359   -0.02670
 55 Pd   -0.00790   -0.00285   -0.02291
 56 Au   -0.00171    0.00772   -0.02413
 57 Pd   -0.00938   -0.00360   -0.01867
 58 Pd   -0.00882    0.00423   -0.01072
 59 Pd   -0.01172   -0.00330   -0.01492
 60 Au    0.00731   -0.00192   -0.00046
 61 Au   -0.01119    0.00631   -0.00163
 62 Pd    0.00055   -0.00726   -0.01281
 63 Pd    0.00545    0.00735   -0.04052

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.713    59.712   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    276.358   276.358   1.0% |
Hamiltonian:                                32.445     0.177   0.0% |
 Atomic:                                     4.959     3.011   0.0% |
  XC Correction:                             1.948     1.948   0.0% |
 Calculate atomic Hamiltonians:             20.936    20.936   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.231     6.231   0.0% |
LCAO initialization:                       267.939     0.400   0.0% |
 LCAO eigensolver:                           9.909     0.004   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.101     0.101   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           1.018     1.018   0.0% |
  Potential matrix:                          8.577     8.577   0.0% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             255.266   255.266   0.9% |
 Set positions (LCAO WFS):                   2.364     0.523   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.380     1.380   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                1.255     1.255   0.0% |
Redistribute:                                0.079     0.079   0.0% |
SCF-cycle:                               26832.500   782.701   2.8% ||
 Davidson:                               23298.195  4474.205  16.2% |-----|
  Apply H:                                1999.642  1960.728   7.1% |--|
   HMM T:                                   38.913    38.913   0.1% |
  Subspace diag:                          3806.352     0.056   0.0% |
   calc_h_matrix:                         2719.216   725.917   2.6% ||
    Apply H:                              1993.299  1953.137   7.1% |--|
     HMM T:                                 40.163    40.163   0.1% |
   diagonalize:                             74.723    74.723   0.3% |
   rotate_psi:                            1012.357  1012.357   3.7% ||
  calc. matrices:                         8251.223  4267.699  15.5% |-----|
   Apply H:                               3983.524  3904.898  14.2% |-----|
    HMM T:                                  78.625    78.625   0.3% |
  diagonalize:                            2968.776  2968.776  10.8% |---|
  rotate_psi:                             1797.998  1797.998   6.5% |--|
 Density:                                 1801.049     0.012   0.0% |
  Atomic density matrices:                   4.660     4.660   0.0% |
  Mix:                                     692.549   692.549   2.5% ||
  Multipole moments:                         0.233     0.233   0.0% |
  Pseudo density:                         1103.595  1103.583   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              878.825     3.887   0.0% |
  Atomic:                                  158.538   109.544   0.4% |
   XC Correction:                           48.994    48.994   0.2% |
  Calculate atomic Hamiltonians:           548.371   548.371   2.0% ||
  Communicate:                               0.713     0.713   0.0% |
  Poisson:                                   2.069     2.069   0.0% |
  XC 3D grid:                              165.247   165.247   0.6% |
 Orthonormalize:                            71.730     0.004   0.0% |
  calc_s_matrix:                            13.629    13.629   0.0% |
  inverse-cholesky:                          0.883     0.883   0.0% |
  projections:                              40.383    40.383   0.1% |
  rotate_psi_s:                             16.831    16.831   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     101.052   101.052   0.4% |
-------------------------------------------------------------------
Total:                                             27571.341 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:56:34 2023
