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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 12:07:12 2023
Arch:   x86_64
Pid:    75866
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.30 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd    Pd     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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:15:18  -235.972988
iter:   2 12:18:09  -219.158980  -1.31  -1.20
iter:   3 12:20:44  -227.452099  -1.30  -1.27
iter:   4 12:23:19  -211.556757  -1.05  -1.27
iter:   5 12:26:05  -196.911170  -0.86  -1.40
iter:   6 12:28:49  -188.556315  -1.87  -1.71
iter:   7 12:31:31  -184.543837  -2.04  -1.79
iter:   8 12:34:12  -183.202263  -2.39  -1.84
iter:   9 12:36:52  -183.571358  -2.20  -1.94
iter:  10 12:39:33  -182.369076  -2.55  -2.02
iter:  11 12:42:10  -182.043757  -3.16  -2.12
iter:  12 12:45:01  -181.869271  -3.03  -2.18
iter:  13 12:47:41  -181.662587c -2.94  -2.26
iter:  14 12:50:13  -181.654818c -3.33  -2.40
iter:  15 12:52:53  -181.637519c -3.65  -2.47
iter:  16 12:55:29  -181.648011c -3.80  -2.55
iter:  17 12:58:07  -181.552149c -3.68  -2.56
iter:  18 13:00:47  -181.499942c -3.93  -2.72
iter:  19 13:03:30  -181.482571c -4.09  -2.89
iter:  20 13:06:23  -181.475879c -4.62  -3.00
iter:  21 13:09:15  -181.478289c -4.65  -3.08
iter:  22 13:12:06  -181.473209c -4.81  -3.11
iter:  23 13:14:55  -181.469803c -4.83  -3.14
iter:  24 13:17:45  -181.466128c -5.30  -3.26
iter:  25 13:20:36  -181.465936c -5.47  -3.31
iter:  26 13:23:26  -181.465593c -5.49  -3.35
iter:  27 13:26:17  -181.466665c -5.65  -3.39
iter:  28 13:29:08  -181.465604c -5.85  -3.40
iter:  29 13:32:05  -181.466202c -6.02  -3.43
iter:  30 13:35:05  -181.465697c -6.09  -3.49
iter:  31 13:38:06  -181.465943c -6.09  -3.54
iter:  32 13:41:00  -181.465932c -6.04  -3.64
iter:  33 13:43:53  -181.466294c -6.34  -3.69
iter:  34 13:46:47  -181.465716c -6.44  -3.75
iter:  35 13:49:44  -181.466002c -6.51  -3.78
iter:  36 13:52:36  -181.465493c -6.35  -3.88
iter:  37 13:55:31  -181.465498c -6.67  -3.95
iter:  38 13:58:24  -181.465301c -6.98  -4.05c
iter:  39 14:01:18  -181.465493c -6.96  -4.08c
iter:  40 14:04:09  -181.465035c -6.95  -4.08c
iter:  41 14:06:59  -181.465123c -7.12  -4.14c
iter:  42 14:09:46  -181.464894c -7.38  -4.22c
iter:  43 14:12:37  -181.464884c -7.69c -4.28c

Converged after 43 iterations.

Dipole moment: (-31.716148, -3.623525, 0.029166) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -315.932581
Potential:      +47.461339
External:        +0.000000
XC:             +93.171935
Entropy (-ST):   -3.520427
Local:           -4.405364
--------------------------
Free energy:   -183.225098
Extrapolated:  -181.464884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51249    1.45273
  0   470     -0.50388    1.41786
  0   471     -0.48285    1.32741
  0   472     -0.47074    1.27233

  1   469     -0.45048    1.17621
  1   470     -0.44505    1.14978
  1   471     -0.41673    1.00934
  1   472     -0.40917    0.97155


Fermi level: -0.41486

No gap

Forces in eV/Ang:
  0 Pd   -0.09826   -0.19575   -0.21400
  1 Au    0.00663    0.12995   -0.63352
  2 Pd    0.15911   -0.06901   -0.20230
  3 Pd    0.14300    0.01625    0.05102
  4 Pd    0.00259    0.13121   -0.05707
  5 Pd    0.10531    0.09623    0.03612
  6 Pd    0.08783    0.17422    0.01113
  7 Au    0.11935    0.01816    0.20903
  8 Pd    0.05002   -0.17576   -0.22182
  9 Au    0.23481    0.26654    0.12605
 10 Pd    0.09892   -0.07824   -0.02546
 11 Pd    0.06490    0.09501    0.12714
 12 Pd    0.08382   -0.15403   -0.20130
 13 Pd    0.15854   -0.04876   -0.20546
 14 Au    0.24900   -0.03104    0.42125
 15 Pd    0.15797   -0.00547    0.04761
 16 Pd    0.14459   -0.01015    0.05765
 17 Pd   -0.01085   -0.00277    0.10511
 18 Pd   -0.08222   -0.06477   -0.03301
 19 Au    0.10374   -0.18105   -0.01944
 20 Pd   -0.06730   -0.14043    0.07425
 21 Pd   -0.18453   -0.30064   -0.00110
 22 Pd    0.03907    0.06980   -0.05018
 23 Pd    0.07103   -0.17721   -0.09303
 24 Pd    0.07092   -0.03455   -0.09538
 25 Pd   -0.13003   -0.19010   -0.01557
 26 Pd   -0.00214    0.15302    0.09567
 27 Pd    0.07532   -0.04679   -0.08522
 28 Pd    0.01694    0.04897   -0.00115
 29 Pd    0.19622   -0.10698    0.00037
 30 Au    0.21981   -0.30445    0.26546
 31 Pd   -0.12928    0.11250   -0.08043
 32 Pd   -0.01059    0.09322   -0.04991
 33 Pd    0.08309    0.03316   -0.19328
 34 Pd   -0.13568    0.10727   -0.09441
 35 Pd   -0.10453    0.35444    0.19431
 36 Au   -0.02896   -0.02872    0.00945
 37 Pd    0.01398    0.30895    0.02415
 38 Au   -0.22961    0.02183    0.01573
 39 Pd   -0.05114    0.14523    0.21826
 40 Pd   -0.14047   -0.11222   -0.05678
 41 Pd   -0.12696    0.17918   -0.05922
 42 Pd   -0.09513    0.02134   -0.20634
 43 Pd   -0.09764    0.10611   -0.00044
 44 Au   -0.09330    0.17432    0.47984
 45 Pd   -0.07481    0.00395    0.03890
 46 Pd   -0.21996    0.14086   -0.06698
 47 Pd   -0.00641   -0.05206    0.08492
 48 Pd   -0.05075   -0.03992   -0.03459
 49 Pd   -0.13464   -0.00296    0.05336
 50 Au   -0.00690   -0.01692   -0.42858
 51 Pd    0.13154   -0.21510    0.15439
 52 Pd    0.04484   -0.13414    0.03909
 53 Pd   -0.03316    0.00002    0.06236
 54 Pd   -0.01013   -0.19748   -0.08564
 55 Au    0.01845   -0.01180    0.00237
 56 Pd    0.05020    0.06911    0.09587
 57 Pd    0.04563    0.04587   -0.17646
 58 Pd   -0.13034   -0.05616   -0.20046
 59 Au   -0.10315    0.15607    0.46910
 60 Au   -0.22077   -0.26694    0.30192
 61 Pd   -0.22670    0.16109   -0.07352
 62 Pd   -0.01839    0.01711    0.02266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.692446   -0.019575    9.978600    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121699    2.470367    9.936648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555711   -0.006901    9.979770    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972865    2.458997   10.005102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377588    3.289617   12.311125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969096    0.828747   12.320445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548584    3.293918   12.317945    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132971    0.820940   12.337735    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544803    1.620672   14.611483    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982046    4.122274   14.646270    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387221    1.630424   14.631119    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802584    4.105121   14.646379    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223240    4.899341   16.930368    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811948    2.452496   16.929952    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.983465    2.454268   16.992623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555597    4.914197   10.004761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.973024    7.371101   10.005765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376244    4.914468   10.010511    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787872    7.365640    9.996699    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.225232    8.173136   12.314889    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789363    5.719825   12.324258    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.358877    8.161176   12.316723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962472    5.740848   12.311814    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384432    6.535271   14.624362    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803186    9.006910   14.624127    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201855    6.533982   14.632109    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633408    9.025666   14.643232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384861   -0.004679   16.941976    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635316    7.377013   16.950383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559422   -0.010698   16.950535    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.818075    7.341671   16.977043    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364401    0.011250    9.991957    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795035    2.466694    9.995009    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873052    0.003316    9.980672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269939    2.468099    9.990559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691819    3.311940   12.336263    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.280612    0.816252   12.317777    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216256    3.307391   12.319247    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.773133    0.821307   12.318406    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209744    1.652771   14.655491    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619576    4.084398   14.627987    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.689576    1.656166   14.627743    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111523    4.097754   14.613031    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530037    4.925355   16.950454    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.111706    2.474804   16.998481    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694790    4.915139   16.954388    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261511    2.471458   16.943800    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214217    4.909538   10.008492    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628547    7.368125    9.996541    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688808    4.914448   10.005336    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120347    7.370424    9.957142    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552954    8.169730   12.332272    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125521    5.720454   12.320742    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049071    8.191242   12.323069    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632610    5.714120   12.308269    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.054232    6.551812   14.633903    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476171    9.017275   14.643252    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544364    6.557579   14.616019    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.945531    9.004748   14.613619    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.691957    0.015607   16.997408    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.936488    7.345422   16.980690    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.842073    0.016109   16.943145    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.119197    7.373827   16.952763    ( 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 14:16:53  -187.201306  -1.69
iter:   2 14:19:53  -184.243505  -1.85  -1.96
iter:   3 14:22:51  -182.686462  -2.65  -2.20
iter:   4 14:25:45  -182.493635  -3.02  -2.28
iter:   5 14:28:41  -181.824362  -3.44  -2.33
iter:   6 14:31:40  -181.753291  -3.58  -2.67
iter:   7 14:34:36  -181.722119c -4.00  -2.77
iter:   8 14:37:35  -181.704085c -3.88  -2.91
iter:   9 14:40:35  -181.698830c -4.28  -3.04
iter:  10 14:43:31  -181.711526c -4.70  -3.15
iter:  11 14:46:37  -181.696545c -5.04  -3.08
iter:  12 14:49:44  -181.693556c -5.26  -3.21
iter:  13 14:52:51  -181.692177c -4.90  -3.31
iter:  14 14:55:52  -181.692054c -5.42  -3.42
iter:  15 14:58:50  -181.691710c -5.56  -3.51
iter:  16 15:01:52  -181.694679c -5.64  -3.57
iter:  17 15:04:59  -181.692128c -5.61  -3.47
iter:  18 15:07:59  -181.691220c -5.80  -3.54
iter:  19 15:11:04  -181.690969c -5.99  -3.80
iter:  20 15:14:03  -181.690983c -6.04  -3.91
iter:  21 15:16:57  -181.690817c -6.47  -3.99
iter:  22 15:19:55  -181.691250c -6.41  -4.06c
iter:  23 15:23:04  -181.690736c -6.57  -4.04c
iter:  24 15:26:00  -181.690868c -6.99  -4.07c
iter:  25 15:28:53  -181.690889c -7.15  -4.26c
iter:  26 15:31:58  -181.690957c -7.14  -4.31c
iter:  27 15:34:57  -181.690932c -7.31  -4.40c
iter:  28 15:37:58  -181.691097c -7.34  -4.43c
iter:  29 15:41:06  -181.690938c -7.49c -4.49c

Converged after 29 iterations.

Dipole moment: (-33.155886, -3.503811, 0.024154) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -323.058206
Potential:      +52.775104
External:        +0.000000
XC:             +94.794343
Entropy (-ST):   -3.519734
Local:           -4.442311
--------------------------
Free energy:   -183.450804
Extrapolated:  -181.690938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51968    1.45880
  0   470     -0.50711    1.40781
  0   471     -0.48630    1.31756
  0   472     -0.47453    1.26367

  1   469     -0.45484    1.16995
  1   470     -0.44947    1.14374
  1   471     -0.42331    1.01396
  1   472     -0.41373    0.96607


Fermi level: -0.42052

No gap

Forces in eV/Ang:
  0 Pd    0.02823   -0.03465   -0.02088
  1 Au   -0.03051   -0.02813   -0.20391
  2 Pd    0.01543   -0.00177   -0.03590
  3 Pd    0.04166    0.00905    0.04342
  4 Pd    0.01501    0.07203    0.04689
  5 Pd   -0.01903    0.03537   -0.03367
  6 Pd    0.01612    0.04145   -0.05011
  7 Au   -0.03740    0.06423   -0.24344
  8 Pd    0.07392    0.12096    0.15817
  9 Au    0.03438   -0.06735    0.19982
 10 Pd   -0.02458    0.08965    0.04168
 11 Pd   -0.01154   -0.01346    0.06116
 12 Pd    0.07962   -0.08942   -0.09217
 13 Pd    0.03557   -0.00337   -0.07628
 14 Au    0.04228    0.00310    0.12486
 15 Pd    0.07253    0.01667    0.03839
 16 Pd    0.02219   -0.00858    0.00225
 17 Pd    0.01707    0.00823    0.05240
 18 Pd   -0.01738   -0.04195    0.01386
 19 Au    0.00420   -0.06984   -0.03219
 20 Pd   -0.02299   -0.04108    0.01781
 21 Pd    0.03730   -0.07257   -0.00563
 22 Pd    0.00192   -0.03131   -0.02627
 23 Pd    0.05743    0.07306    0.10613
 24 Pd   -0.09411   -0.09291    0.14439
 25 Pd   -0.00267   -0.04194   -0.01842
 26 Pd    0.00989   -0.01261    0.01179
 27 Pd    0.04632   -0.02999   -0.02761
 28 Pd    0.04669   -0.00774   -0.03181
 29 Pd    0.02159    0.00202   -0.03167
 30 Au   -0.03001   -0.06654    0.08767
 31 Pd   -0.03115    0.02701   -0.04034
 32 Pd    0.01591    0.03704    0.00384
 33 Pd   -0.00593    0.00459   -0.02707
 34 Pd   -0.03049    0.02426    0.01996
 35 Pd    0.02280   -0.00220   -0.07641
 36 Au   -0.04425    0.06809   -0.08876
 37 Pd   -0.05849   -0.00209    0.02701
 38 Au    0.09034    0.01267   -0.05891
 39 Pd   -0.02035    0.04129   -0.06500
 40 Pd   -0.04072    0.00892   -0.00781
 41 Pd   -0.02174    0.02968    0.13638
 42 Pd    0.05055   -0.06653    0.04506
 43 Pd   -0.12413   -0.01912   -0.06624
 44 Au    0.04687    0.05043    0.15478
 45 Pd   -0.05224    0.02229   -0.02261
 46 Pd   -0.06000    0.06796   -0.00211
 47 Pd   -0.04843    0.00735    0.02669
 48 Pd   -0.01014   -0.02763   -0.02003
 49 Pd   -0.03413    0.00805    0.03359
 50 Au    0.01175    0.01998   -0.15066
 51 Pd   -0.10780   -0.05994   -0.09190
 52 Pd    0.02436    0.05615   -0.10976
 53 Pd    0.06477   -0.06868   -0.03132
 54 Pd    0.00773    0.01810    0.00043
 55 Au   -0.06029    0.01230   -0.00498
 56 Pd    0.02607    0.00531    0.00174
 57 Pd    0.01869    0.00965   -0.01680
 58 Pd    0.05562   -0.02758    0.13536
 59 Au   -0.05315   -0.05491    0.12216
 60 Au    0.01190    0.00143    0.07050
 61 Pd   -0.04601    0.01526   -0.04493
 62 Pd   -0.04460    0.00591   -0.00992

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.693760   -0.027162    9.972213    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.118398    2.469663    9.901787    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560449   -0.008403    9.971918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980242    2.460320   10.010941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379322    3.300183   12.315313    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968948    0.834535   12.317346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552052    3.301862   12.312528    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131025    0.828496   12.314347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554048    1.630935   14.625054    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990342    4.119745   14.671088    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386329    1.639012   14.635319    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802514    4.105404   14.655648    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233764    4.886392   16.916217    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818936    2.451198   16.917507    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.992916    2.454030   17.014599    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.566724    4.915966   10.009971    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978245    7.369946   10.007106    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377956    4.915339   10.018379    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784368    7.359706    9.997631    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.227663    8.161874   12.310908    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785510    5.712560   12.327660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359580    8.147350   12.316070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963425    5.738651   12.307917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.392222    6.540128   14.634522    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793959    8.995825   14.638538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199100    6.525683   14.629746    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634479    9.027141   14.646362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391485   -0.008930   16.937267    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640878    7.377069   16.946789    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.565552   -0.012492   16.946985    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.818857    7.328451   16.991901    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358463    0.016408    9.985908    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796620    2.472613    9.994497    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873955    0.004457    9.973982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263953    2.472849    9.991017    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692404    3.318387   12.331353    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.275096    0.823355   12.307990    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209953    3.312991   12.322736    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.778940    0.823142   12.312088    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206493    1.660150   14.652315    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.612351    4.083280   14.626038    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.684736    1.662883   14.641938    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115403    4.090687   14.614194    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514255    4.925212   16.943008    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.115207    2.483758   17.024922    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687511    4.917717   16.952584    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.250620    2.481749   16.942299    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208658    4.909380   10.013093    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626450    7.364268    9.993639    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682433    4.915296   10.010116    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121536    7.372348    9.932131    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.543334    8.158937   12.324869    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129103    5.724226   12.309155    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055719    8.183531   12.320730    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633286    5.712423   12.306700    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.047811    6.552970   14.633388    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480046    9.019177   14.645258    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547324    6.559529   14.610801    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949315    9.000591   14.625032    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.684041    0.012390   17.019985    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.933655    7.340542   16.994308    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.832625    0.020865   16.936712    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113841    7.374815   16.952077    ( 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 15:45:35  -183.519701  -2.26
iter:   2 15:48:40  -184.842299  -2.25  -2.22
iter:   3 15:51:45  -183.657722  -2.57  -2.11
iter:   4 15:54:53  -181.844740  -3.29  -2.19
iter:   5 15:58:13  -181.775183  -4.06  -2.83
iter:   6 16:01:22  -181.756540c -4.17  -3.00
iter:   7 16:04:21  -181.753011c -4.71  -3.11
iter:   8 16:07:21  -181.746204c -4.55  -3.21
iter:   9 16:10:22  -181.750125c -5.05  -3.35
iter:  10 16:13:24  -181.744382c -5.20  -3.30
iter:  11 16:16:21  -181.743667c -5.73  -3.49
iter:  12 16:18:57  -181.743446c -5.88  -3.57
iter:  13 16:21:46  -181.743119c -5.46  -3.66
iter:  14 16:24:32  -181.742922c -6.02  -3.75
iter:  15 16:27:17  -181.743965c -6.12  -3.77
iter:  16 16:30:02  -181.742881c -6.44  -3.73
iter:  17 16:32:45  -181.742741c -6.43  -3.88
iter:  18 16:35:31  -181.742762c -6.31  -3.99
iter:  19 16:38:17  -181.742605c -6.59  -4.14c
iter:  20 16:41:03  -181.742523c -6.71  -4.24c
iter:  21 16:43:49  -181.742901c -6.93  -4.30c
iter:  22 16:46:35  -181.742545c -7.17  -4.17c
iter:  23 16:49:22  -181.742582c -7.19  -4.38c
iter:  24 16:52:09  -181.742617c -7.55c -4.51c

Converged after 24 iterations.

Dipole moment: (-32.854401, -2.886421, 0.024467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -326.661013
Potential:      +55.732184
External:        +0.000000
XC:             +95.410209
Entropy (-ST):   -3.513839
Local:           -4.467078
--------------------------
Free energy:   -183.499537
Extrapolated:  -181.742617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52412    1.46045
  0   470     -0.50896    1.39866
  0   471     -0.49121    1.32152
  0   472     -0.47715    1.25714

  1   469     -0.45885    1.16988
  1   470     -0.45138    1.13338
  1   471     -0.42840    1.01928
  1   472     -0.41660    0.96032


Fermi level: -0.42455

No gap

Forces in eV/Ang:
  0 Pd    0.02110   -0.00511   -0.01408
  1 Au   -0.00612   -0.00386   -0.11442
  2 Pd   -0.00946   -0.00666   -0.02259
  3 Pd   -0.00140    0.01255    0.00955
  4 Pd   -0.00354   -0.00412    0.08681
  5 Pd   -0.02434   -0.01415    0.01065
  6 Pd   -0.01279   -0.01396   -0.01183
  7 Au   -0.01943    0.00889   -0.02674
  8 Pd   -0.03550    0.04213    0.06550
  9 Au    0.00543    0.00467    0.09260
 10 Pd   -0.01870    0.03021   -0.01476
 11 Pd   -0.05162    0.00516    0.01341
 12 Pd    0.02861    0.00528    0.00483
 13 Pd   -0.02295    0.00139    0.01902
 14 Au    0.01082   -0.00462    0.11607
 15 Pd    0.01023   -0.00229   -0.02550
 16 Pd   -0.01331    0.00611   -0.03332
 17 Pd    0.01938    0.00210   -0.00883
 18 Pd    0.01359   -0.01853   -0.00630
 19 Au   -0.03094    0.06395    0.02568
 20 Pd   -0.00094    0.00501    0.03570
 21 Pd    0.02402    0.05873    0.03027
 22 Pd    0.00551   -0.03946    0.08681
 23 Pd   -0.01100    0.01791    0.10036
 24 Pd   -0.02754    0.04023    0.02886
 25 Pd    0.00712    0.02661   -0.00177
 26 Pd   -0.02124   -0.00885   -0.07275
 27 Pd    0.01035    0.00151    0.00439
 28 Pd   -0.00938   -0.01590   -0.00562
 29 Pd   -0.03761    0.00972   -0.00485
 30 Au   -0.00914   -0.03179    0.07019
 31 Pd    0.01110   -0.00716   -0.01883
 32 Pd    0.01005    0.01078   -0.00552
 33 Pd   -0.01515   -0.00650   -0.02927
 34 Pd   -0.00162    0.00602   -0.00215
 35 Pd    0.05083   -0.06592   -0.06215
 36 Au    0.04132   -0.03078    0.01622
 37 Pd   -0.03568   -0.03107    0.01341
 38 Au    0.00813   -0.00657   -0.02659
 39 Pd    0.01366   -0.03554   -0.12991
 40 Pd    0.04981    0.01810   -0.06591
 41 Pd    0.05066   -0.05143    0.05768
 42 Pd    0.02153   -0.02106    0.01680
 43 Pd   -0.08583    0.00834   -0.01242
 44 Au    0.00207   -0.04301    0.09412
 45 Pd   -0.02481    0.01255   -0.01748
 46 Pd    0.03889   -0.01964    0.04229
 47 Pd   -0.03325    0.01885   -0.00498
 48 Pd    0.00710   -0.00841   -0.03439
 49 Pd    0.01060    0.00764   -0.01457
 50 Au   -0.00447    0.01964   -0.10682
 51 Pd   -0.03010    0.03716   -0.08159
 52 Pd   -0.00640    0.03680   -0.06226
 53 Pd    0.03372   -0.00287   -0.06387
 54 Pd    0.00702    0.02614    0.01529
 55 Au    0.01503   -0.02960   -0.04567
 56 Pd    0.01532    0.00534   -0.07299
 57 Pd    0.01161   -0.01969    0.00698
 58 Pd    0.03529    0.02654    0.04731
 59 Au   -0.00335   -0.00720    0.07214
 60 Au   -0.00137    0.00676    0.04265
 61 Pd    0.02204   -0.01728   -0.00691
 62 Pd   -0.01157   -0.00789   -0.01160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.696383   -0.032218    9.966287    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.116345    2.469821    9.868301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562178   -0.010382    9.964367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983959    2.462634   10.014859    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379538    3.304685   12.328163    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966395    0.835585   12.317837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552323    3.304342   12.308922    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128536    0.832749   12.303218    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553235    1.639282   14.637481    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.996000    4.121336   14.694050    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384197    1.645822   14.634782    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796037    4.106899   14.661968    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242293    4.880954   16.909910    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819724    2.450525   16.913733    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.999849    2.453091   17.041762    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.573563    4.916304   10.008918    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979540    7.370243   10.003577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381140    4.915938   10.021014    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784233    7.354447    9.996907    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.225212    8.164764   12.312667    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783399    5.709389   12.334310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361728    8.147671   12.319868    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964819    5.733016   12.317683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394285    6.543120   14.651242    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787205    8.996671   14.647300    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198037    6.524647   14.628479    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632029    9.027643   14.638517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395990   -0.010717   16.935407    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641901    7.375316   16.944634    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.564317   -0.012665   16.944962    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.819537    7.316838   17.009013    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356706    0.018268    9.980450    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798506    2.477034    9.993194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872880    0.004270    9.966053    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.260425    2.476281    9.990216    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698686    3.314632   12.322531    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.278288    0.821771   12.306440    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202825    3.313250   12.326064    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.780606    0.823131   12.306188    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206692    1.659305   14.635251    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.615206    4.084454   14.616028    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.688728    1.659897   14.654746    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119100    4.085278   14.615392    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.495911    4.927050   16.938451    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.116161    2.482734   17.051300    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680815    4.920428   16.949823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.250008    2.484134   16.946900    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201997    4.911466   10.014828    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626219    7.361353    9.987648    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.680400    4.916628   10.010405    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121346    7.375606    9.904978    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536527    8.158166   12.312182    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129960    5.729644   12.296597    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062576    8.180156   12.311711    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634416    5.713830   12.307518    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.047472    6.549363   14.627080    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483970    9.021135   14.636946    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550361    6.557980   14.608425    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954565    9.002129   14.634339    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679770    0.011316   17.041838    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.930761    7.337608   17.007511    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.830264    0.021567   16.932753    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110078    7.374263   16.950421    ( 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 16:56:08  -182.090654  -2.62
iter:   2 16:58:50  -181.914188  -3.04  -2.54
iter:   3 17:01:33  -181.806891c -3.82  -2.80
iter:   4 17:04:15  -181.816178c -4.27  -2.95
iter:   5 17:07:00  -181.778449c -4.65  -2.92
iter:   6 17:09:44  -181.774249c -4.70  -3.24
iter:   7 17:12:26  -181.773009c -4.99  -3.39
iter:   8 17:15:08  -181.772168c -5.27  -3.50
iter:   9 17:17:52  -181.772056c -5.70  -3.58
iter:  10 17:20:37  -181.776238c -5.39  -3.65
iter:  11 17:23:18  -181.771919c -5.57  -3.48
iter:  12 17:26:01  -181.771399c -6.02  -3.65
iter:  13 17:28:45  -181.771344c -6.35  -3.92
iter:  14 17:31:29  -181.771222c -6.62  -3.98
iter:  15 17:34:11  -181.771156c -6.49  -4.06c
iter:  16 17:36:54  -181.771349c -6.57  -4.15c
iter:  17 17:39:36  -181.770986c -6.86  -4.13c
iter:  18 17:42:18  -181.771074c -6.99  -4.20c
iter:  19 17:45:00  -181.771056c -7.41c -4.39c

Converged after 19 iterations.

Dipole moment: (-33.355282, -2.285898, 0.024258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.782463
Potential:      +60.011856
External:        +0.000000
XC:             +96.234048
Entropy (-ST):   -3.503664
Local:           -4.482665
--------------------------
Free energy:   -183.522888
Extrapolated:  -181.771056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52668    1.45638
  0   470     -0.51167    1.39496
  0   471     -0.49535    1.32397
  0   472     -0.47962    1.25189

  1   469     -0.46320    1.17353
  1   470     -0.45325    1.12492
  1   471     -0.43264    1.02252
  1   472     -0.41879    0.95329


Fermi level: -0.42814

No gap

Forces in eV/Ang:
  0 Pd    0.00402    0.01248   -0.00627
  1 Au    0.01462   -0.00060   -0.02606
  2 Pd   -0.01128    0.00085   -0.00046
  3 Pd   -0.01802    0.00111    0.00683
  4 Pd   -0.03985   -0.04743    0.04306
  5 Pd   -0.02169   -0.01641    0.01616
  6 Pd   -0.02105   -0.03783    0.01888
  7 Au    0.02469    0.01855    0.03824
  8 Pd   -0.04108    0.00552    0.02585
  9 Au   -0.05007   -0.00942    0.04105
 10 Pd   -0.03853   -0.03859    0.00734
 11 Pd    0.01114    0.00718    0.01489
 12 Pd   -0.00434    0.02600    0.03446
 13 Pd   -0.00461   -0.01078    0.02714
 14 Au   -0.03067   -0.01509    0.04953
 15 Pd   -0.01782   -0.00005   -0.03022
 16 Pd   -0.01611   -0.00353   -0.00337
 17 Pd   -0.00555   -0.00053   -0.00686
 18 Pd    0.01950    0.01017    0.00731
 19 Au   -0.01705    0.05973   -0.00053
 20 Pd    0.00419    0.06510    0.03357
 21 Pd   -0.01421    0.04406    0.03306
 22 Pd    0.00185    0.01326    0.07836
 23 Pd   -0.03352    0.02765    0.06598
 24 Pd    0.01434    0.06300    0.02070
 25 Pd    0.00144    0.06755    0.02378
 26 Pd   -0.00101    0.00199   -0.04365
 27 Pd   -0.02556    0.00081   -0.02132
 28 Pd   -0.02439    0.01406   -0.01806
 29 Pd   -0.03479   -0.00725   -0.00856
 30 Au   -0.00037    0.02120    0.02175
 31 Pd    0.01408   -0.00887   -0.00524
 32 Pd   -0.00801   -0.01083   -0.00468
 33 Pd    0.00234    0.00549   -0.01814
 34 Pd    0.01440   -0.01070    0.00046
 35 Pd    0.04004   -0.05975   -0.03644
 36 Au    0.04119   -0.04334    0.01029
 37 Pd    0.02588   -0.02959   -0.01714
 38 Au   -0.03628   -0.00771   -0.03748
 39 Pd    0.03449   -0.02469   -0.02816
 40 Pd    0.05521   -0.03417   -0.04714
 41 Pd    0.05740   -0.04199    0.02465
 42 Pd   -0.00089   -0.01382   -0.01105
 43 Pd   -0.04894    0.00642    0.03523
 44 Au   -0.00471   -0.04312    0.02622
 45 Pd    0.00081   -0.01559   -0.01588
 46 Pd    0.04130   -0.05272   -0.00057
 47 Pd    0.00727    0.01291   -0.00948
 48 Pd    0.00156    0.01094   -0.00909
 49 Pd    0.02314    0.00409   -0.03099
 50 Au   -0.00457   -0.00261   -0.05283
 51 Pd    0.04851    0.03304   -0.04518
 52 Pd    0.00299    0.00619   -0.03200
 53 Pd   -0.01583    0.02450   -0.07464
 54 Pd   -0.00786    0.01857   -0.01933
 55 Au    0.05223    0.01143   -0.03523
 56 Pd   -0.01329   -0.01745   -0.06146
 57 Pd   -0.00122    0.01604    0.00009
 58 Pd    0.00361    0.00825    0.00493
 59 Au    0.02384   -0.02010    0.02276
 60 Au   -0.01396    0.01374    0.00875
 61 Pd    0.03465   -0.01584   -0.01193
 62 Pd   -0.00383    0.00962   -0.03136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.698168   -0.033809    9.962008    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.116984    2.469594    9.845570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562180   -0.011252    9.960031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984275    2.463871   10.018459    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374332    3.301807   12.339605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962380    0.834881   12.319595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550175    3.301540   12.309163    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130732    0.838526   12.299559    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549182    1.645258   14.648490    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.992597    4.119891   14.713228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377764    1.644599   14.636595    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795390    4.108465   14.668280    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246914    4.879939   16.909545    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820863    2.448484   16.913572    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.999893    2.450581   17.062848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.575807    4.916811   10.005421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978823    7.369585   10.002187    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381819    4.916263   10.022672    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786196    7.352792    9.997921    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.222473    8.171758   12.312297    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782432    5.715980   12.342084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360646    8.151022   12.325712    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965759    5.732477   12.331280    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391949    6.549211   14.668613    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784857    9.003436   14.656486    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197298    6.532091   14.630905    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631296    9.028385   14.630324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395353   -0.012152   16.930708    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640025    7.376720   16.940525    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560272   -0.014127   16.942259    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.819829    7.313026   17.021180    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356813    0.018765    9.976515    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798367    2.478299    9.991985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873027    0.005235    9.959331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.259968    2.476962    9.990140    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706675    3.306209   12.313195    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283997    0.816674   12.305173    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202666    3.310302   12.325533    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.777383    0.822438   12.297428    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210947    1.657125   14.624679    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622441    4.079773   14.605504    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697195    1.654372   14.665809    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121128    4.079881   14.614546    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.479202    4.928524   16.940241    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.116629    2.478218   17.069792    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.677042    4.919709   16.946211    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.253286    2.479719   16.948061    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199522    4.913990   10.015080    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625905    7.361065    9.983680    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681606    4.917853   10.007156    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120901    7.376777    9.882747    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538916    8.160237   12.299741    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131470    5.733249   12.285167    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.064156    8.180760   12.297491    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633837    5.716624   12.304716    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.053336    6.550029   14.619812    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.484268    9.019725   14.625808    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551871    6.560162   14.606509    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957748    9.002905   14.640823    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679960    0.007325   17.057436    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.927218    7.337545   17.016214    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.832330    0.020577   16.928286    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.107057    7.375662   16.945237    ( 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 17:48:58  -182.066780  -2.70
iter:   2 17:51:43  -182.292831  -3.04  -2.59
iter:   3 17:54:29  -182.145236c -3.33  -2.49
iter:   4 17:57:16  -181.802887  -3.98  -2.52
iter:   5 18:00:03  -181.794826c -4.76  -3.12
iter:   6 18:02:49  -181.790592c -4.86  -3.26
iter:   7 18:05:40  -181.789164c -5.02  -3.38
iter:   8 18:08:28  -181.788644c -5.35  -3.50
iter:   9 18:11:15  -181.788121c -5.68  -3.60
iter:  10 18:14:01  -181.790929c -5.56  -3.65
iter:  11 18:16:49  -181.787874c -5.71  -3.55
iter:  12 18:19:38  -181.787534c -6.23  -3.86
iter:  13 18:22:29  -181.787553c -6.49  -3.93
iter:  14 18:25:17  -181.787466c -6.74  -4.01c
iter:  15 18:28:07  -181.787284c -6.68  -4.06c
iter:  16 18:30:58  -181.787706c -6.67  -4.12c
iter:  17 18:33:49  -181.787287c -6.89  -4.05c
iter:  18 18:36:39  -181.787240c -7.07  -4.29c
iter:  19 18:39:27  -181.787303c -7.25  -4.40c
iter:  20 18:42:16  -181.787261c -7.26  -4.42c
iter:  21 18:45:08  -181.787240c -7.48c -4.56c

Converged after 21 iterations.

Dipole moment: (-34.172681, -1.671081, 0.023904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.028057
Potential:      +61.785369
External:        +0.000000
XC:             +96.701101
Entropy (-ST):   -3.495859
Local:           -4.497723
--------------------------
Free energy:   -183.535169
Extrapolated:  -181.787240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52733    1.45245
  0   470     -0.51319    1.39451
  0   471     -0.49699    1.32398
  0   472     -0.48088    1.25015

  1   469     -0.46623    1.18030
  1   470     -0.45367    1.11891
  1   471     -0.43416    1.02195
  1   472     -0.41959    0.94912


Fermi level: -0.42977

No gap

Forces in eV/Ang:
  0 Pd    0.00438    0.02000    0.00315
  1 Au    0.01796   -0.00311    0.01820
  2 Pd   -0.01367    0.01123    0.00151
  3 Pd   -0.02044   -0.00413    0.00823
  4 Pd   -0.01367   -0.01088    0.01692
  5 Pd   -0.00641   -0.00535    0.00610
  6 Pd    0.00098   -0.00161    0.02201
  7 Au    0.01976   -0.01243    0.05084
  8 Pd   -0.01640   -0.02549   -0.00057
  9 Au   -0.01335    0.01108    0.01005
 10 Pd   -0.00070   -0.03286    0.01935
 11 Pd    0.02399    0.00760   -0.00982
 12 Pd   -0.00992    0.02301    0.00652
 13 Pd   -0.00163   -0.01617   -0.00193
 14 Au   -0.03401   -0.00968    0.01186
 15 Pd   -0.01840    0.00050   -0.01429
 16 Pd   -0.00417   -0.01326    0.01208
 17 Pd   -0.01119   -0.00313    0.04903
 18 Pd    0.00612    0.02143    0.02175
 19 Au   -0.01308    0.02660   -0.00362
 20 Pd   -0.00131    0.02416    0.03094
 21 Pd    0.00300    0.02556    0.02506
 22 Pd    0.01120    0.00175    0.02889
 23 Pd   -0.01761   -0.01495    0.02916
 24 Pd    0.02920    0.03737   -0.01467
 25 Pd    0.01519    0.03308    0.02318
 26 Pd    0.00402   -0.00113   -0.01745
 27 Pd   -0.02896    0.00453   -0.03380
 28 Pd   -0.01598    0.00734   -0.03333
 29 Pd   -0.01338   -0.00541    0.02298
 30 Au   -0.00418    0.02543    0.01239
 31 Pd    0.00893   -0.01226   -0.02357
 32 Pd   -0.01345   -0.00173    0.01218
 33 Pd    0.00620    0.00701   -0.01884
 34 Pd    0.02093   -0.01443   -0.00536
 35 Pd    0.00569   -0.00526   -0.00976
 36 Au    0.01132   -0.01826    0.01160
 37 Pd    0.01689   -0.00183   -0.02653
 38 Au   -0.01249    0.00861   -0.00346
 39 Pd    0.00132   -0.01201    0.02235
 40 Pd    0.02184   -0.00888   -0.00748
 41 Pd    0.02592   -0.02675   -0.01887
 42 Pd   -0.02554    0.02237   -0.02155
 43 Pd   -0.00938    0.00355    0.05287
 44 Au   -0.01486   -0.02165    0.01226
 45 Pd    0.00155   -0.02870   -0.03550
 46 Pd    0.02753   -0.04116   -0.02731
 47 Pd    0.01807   -0.00131    0.01064
 48 Pd    0.00178    0.01487   -0.00898
 49 Pd    0.01800   -0.00200   -0.04388
 50 Au    0.00026   -0.00345   -0.02497
 51 Pd    0.03586    0.02311   -0.01305
 52 Pd    0.00049   -0.01361   -0.00110
 53 Pd   -0.02559    0.01036   -0.05527
 54 Pd   -0.00507   -0.00356   -0.01593
 55 Au    0.01541   -0.00572   -0.03696
 56 Pd   -0.00868    0.00402   -0.05030
 57 Pd   -0.01101    0.01297    0.00612
 58 Pd   -0.01766    0.01016   -0.01845
 59 Au    0.02119   -0.02072    0.02662
 60 Au   -0.02035    0.00287    0.00738
 61 Pd    0.02156   -0.01049   -0.02056
 62 Pd   -0.00189    0.01681   -0.03857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.700198   -0.032236    9.960190    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.119271    2.468632    9.834340    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560384   -0.010087    9.957552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982148    2.464071   10.021889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370694    3.300474   12.348365    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959388    0.834284   12.320766    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549718    3.300967   12.311489    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133579    0.839916   12.301506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546006    1.646129   14.655828    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990348    4.120259   14.726503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374799    1.641246   14.640536    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797705    4.110100   14.670383    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248965    4.881456   16.908713    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821361    2.445280   16.912065    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.995976    2.448208   17.076489    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.575396    4.917297   10.002324    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978235    7.367326   10.003018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381002    4.916081   10.031425    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787651    7.354323   10.001618    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.219193    8.177920   12.311522    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781428    5.721109   12.350405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361606    8.155519   12.331917    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967929    5.731382   12.341332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.389361    6.550448   14.682454    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786401    9.010462   14.660320    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199273    6.539174   14.634848    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631431    9.028249   14.623890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391845   -0.012496   16.923556    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637631    7.377933   16.933479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556770   -0.015337   16.944150    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.818847    7.313521   17.030227    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357727    0.017543    9.970528    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796744    2.479390    9.993312    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873717    0.006610    9.953024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262264    2.475662    9.989517    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711463    3.301665   12.306307    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.287610    0.812768   12.305266    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203520    3.308732   12.322100    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.775861    0.823610   12.292440    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.212452    1.654789   14.621181    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628256    4.077201   14.599400    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704395    1.648230   14.670075    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119149    4.079891   14.611890    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.468314    4.929492   16.947425    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.115306    2.473686   17.082775    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.674571    4.915771   16.938993    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257991    2.472984   16.945024    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199952    4.915070   10.017211    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625969    7.362532    9.979980    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.684191    4.918244    9.999831    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.120901    7.377337    9.866468    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542863    8.163842   12.290644    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132405    5.733929   12.278134    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062539    8.181299   12.282716    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633126    5.717628   12.301566    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.056918    6.549067   14.610880    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483839    9.020100   14.613266    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551312    6.562710   14.606431    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957644    9.004644   14.643237    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.682131    0.001943   17.070619    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.922911    7.337832   17.022572    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.835654    0.018777   16.922711    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104753    7.378636   16.937325    ( 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 18:49:14  -181.950413  -2.88
iter:   2 18:52:07  -181.864585  -3.31  -2.72
iter:   3 18:55:03  -181.802127c -4.12  -2.98
iter:   4 18:57:59  -181.799526c -4.69  -3.26
iter:   5 19:00:52  -181.804181c -4.81  -3.33
iter:   6 19:03:45  -181.796749c -5.05  -3.21
iter:   7 19:06:36  -181.795258c -5.22  -3.47
iter:   8 19:09:25  -181.795108c -5.61  -3.63
iter:   9 19:12:14  -181.794794c -5.86  -3.70
iter:  10 19:15:05  -181.794823c -5.83  -3.81
iter:  11 19:17:55  -181.794698c -6.02  -3.89
iter:  12 19:20:48  -181.795049c -6.24  -3.81
iter:  13 19:23:42  -181.794512c -6.58  -3.91
iter:  14 19:26:36  -181.794456c -6.78  -4.06c
iter:  15 19:29:27  -181.794428c -6.67  -4.13c
iter:  16 19:32:20  -181.794420c -6.83  -4.26c
iter:  17 19:35:10  -181.794307c -7.08  -4.35c
iter:  18 19:37:39  -181.794492c -7.18  -4.37c
iter:  19 19:40:02  -181.794349c -7.50c -4.36c

Converged after 19 iterations.

Dipole moment: (-34.402239, -1.220773, 0.023966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.888761
Potential:      +63.341116
External:        +0.000000
XC:             +96.993306
Entropy (-ST):   -3.490983
Local:           -4.494519
--------------------------
Free energy:   -183.539841
Extrapolated:  -181.794349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52791    1.44949
  0   470     -0.51449    1.39437
  0   471     -0.49818    1.32334
  0   472     -0.48243    1.25115

  1   469     -0.46876    1.18609
  1   470     -0.45448    1.11635
  1   471     -0.43573    1.02314
  1   472     -0.42065    0.94779


Fermi level: -0.43110

No gap

Forces in eV/Ang:
  0 Pd   -0.00180    0.01081    0.01350
  1 Au    0.01356    0.00114    0.04941
  2 Pd   -0.00634    0.01516    0.00204
  3 Pd   -0.00795   -0.00300    0.00641
  4 Pd    0.00769    0.00212    0.01084
  5 Pd    0.02390    0.01044   -0.00538
  6 Pd    0.01195    0.01598    0.02114
  7 Au    0.00457    0.00460    0.02127
  8 Pd    0.01751   -0.00787   -0.00624
  9 Au    0.00117   -0.00019   -0.00259
 10 Pd    0.01043    0.00315    0.00487
 11 Pd    0.02710   -0.00322   -0.02181
 12 Pd   -0.01023   -0.00300   -0.00253
 13 Pd    0.00190   -0.00855   -0.00476
 14 Au   -0.01874   -0.00367   -0.01944
 15 Pd   -0.00777   -0.00011    0.00721
 16 Pd    0.01338   -0.01103    0.02342
 17 Pd   -0.00376   -0.00035    0.05047
 18 Pd   -0.01237    0.00808    0.01894
 19 Au    0.01259   -0.02849   -0.00313
 20 Pd    0.01184   -0.00085    0.02399
 21 Pd    0.00011   -0.01591    0.01141
 22 Pd   -0.00174    0.01329    0.00081
 23 Pd    0.00725   -0.01423    0.00046
 24 Pd    0.01486   -0.02039   -0.00312
 25 Pd    0.00181   -0.00049   -0.00008
 26 Pd    0.01193   -0.00701   -0.00192
 27 Pd   -0.00854   -0.00119   -0.01765
 28 Pd    0.00905   -0.00431   -0.02374
 29 Pd    0.01073   -0.00805    0.02798
 30 Au   -0.00470    0.01442   -0.00462
 31 Pd    0.00015    0.00505   -0.02047
 32 Pd   -0.01428    0.01018    0.00669
 33 Pd    0.01101    0.00583   -0.00666
 34 Pd    0.01518   -0.00899   -0.00664
 35 Pd   -0.01932    0.02313    0.00155
 36 Au   -0.01174    0.02095    0.00228
 37 Pd    0.01319    0.01203   -0.00465
 38 Au   -0.00649    0.01320    0.00724
 39 Pd   -0.00985    0.01727    0.02361
 40 Pd   -0.02482   -0.00756    0.00209
 41 Pd   -0.01229    0.00491   -0.02656
 42 Pd   -0.00727    0.01359   -0.00593
 43 Pd    0.00686   -0.00173    0.03808
 44 Au   -0.01685    0.00425   -0.01672
 45 Pd    0.00136   -0.01437   -0.02863
 46 Pd   -0.00406   -0.01534   -0.03286
 47 Pd    0.00837   -0.00457    0.00972
 48 Pd   -0.00788    0.00510   -0.00414
 49 Pd    0.00833   -0.00687   -0.02630
 50 Au    0.01266   -0.00729    0.01302
 51 Pd    0.00217   -0.01243    0.00387
 52 Pd    0.00845   -0.00178   -0.00416
 53 Pd   -0.00955   -0.00198   -0.02636
 54 Pd   -0.01052   -0.01031   -0.01713
 55 Au   -0.01007    0.01259   -0.02621
 56 Pd   -0.01227    0.00260   -0.02832
 57 Pd   -0.00555    0.00786    0.00106
 58 Pd   -0.00924   -0.00743   -0.01473
 59 Au    0.00369   -0.01505    0.00380
 60 Au   -0.01868   -0.00412    0.00048
 61 Pd   -0.00702   -0.00561   -0.01057
 62 Pd   -0.01658    0.01476   -0.03117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd            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     3.700461   -0.030348    9.961672    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121315    2.468501    9.838985    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559029   -0.008115    9.957675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980487    2.463765   10.023041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370670    3.299813   12.351475    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961300    0.834986   12.320535    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550657    3.302048   12.314452    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134595    0.840585   12.304803    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546815    1.645425   14.656503    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.989421    4.120106   14.728150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375141    1.640759   14.641630    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800978    4.109978   14.668058    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247868    4.882004   16.909052    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821242    2.443812   16.912003    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.992634    2.447336   17.076261    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.573960    4.917314   10.002194    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979250    7.365757   10.005576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380438    4.915995   10.038155    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786817    7.355691   10.004372    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.219728    8.176722   12.311244    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782775    5.722558   12.354615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361896    8.155520   12.334519    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968057    5.732654   12.343944    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.389256    6.549289   14.685274    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788505    9.010136   14.660506    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.200005    6.541131   14.635690    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632694    9.027260   14.621977    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.389961   -0.012526   16.920492    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637923    7.377639   16.929637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556758   -0.016318   16.947627    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.817929    7.315843   17.030922    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.358273    0.017609    9.967390    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794827    2.480449    9.994287    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874941    0.007443    9.951384    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.264692    2.474183    9.988731    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.710539    3.302502   12.304919    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.287425    0.813967   12.305900    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205338    3.309154   12.320850    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.774726    0.825150   12.292289    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211966    1.655778   14.622591    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627204    4.075907   14.598250    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704918    1.647048   14.667788    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118050    4.081439   14.610917    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.467246    4.929437   16.953238    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.113159    2.472656   17.082372    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.674502    4.913392   16.934470    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.259135    2.469403   16.941064    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201052    4.914916   10.018386    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625222    7.363516    9.978856    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685997    4.917565    9.995285    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.122256    7.376618    9.865641    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544090    8.163805   12.289142    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133373    5.734004   12.276409    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061067    8.181504   12.276716    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631794    5.717032   12.299173    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.056883    6.550280   14.606140    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482217    9.020258   14.607317    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550512    6.563952   14.606841    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956730    9.004380   14.642014    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.683323   -0.000807   17.072574    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.920279    7.337866   17.023241    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.836115    0.017448   16.920755    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102612    7.380770   16.932313    ( 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 19:43:26  -181.817522  -3.65
iter:   2 19:45:47  -181.861561  -4.06  -3.16
iter:   3 19:48:06  -181.828011c -4.31  -2.90
iter:   4 19:50:07  -181.798004c -5.02  -3.08
iter:   5 19:52:05  -181.797736c -5.68  -3.72
iter:   6 19:54:13  -181.797679c -5.89  -3.81
iter:   7 19:56:42  -181.797553c -5.95  -3.93
iter:   8 19:59:11  -181.797515c -6.22  -4.12c
iter:   9 20:01:46  -181.797493c -6.66  -4.23c
iter:  10 20:04:19  -181.797728c -6.67  -4.27c
iter:  11 20:06:54  -181.797363c -6.90  -4.22c
iter:  12 20:09:27  -181.797443c -6.93  -4.32c
iter:  13 20:12:00  -181.797436c -7.37  -4.61c
iter:  14 20:14:36  -181.797425c -7.72c -4.72c

Converged after 14 iterations.

Dipole moment: (-34.006623, -1.156502, 0.023673) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.929976
Potential:      +62.504730
External:        +0.000000
XC:             +96.868572
Entropy (-ST):   -3.490372
Local:           -4.495566
--------------------------
Free energy:   -183.542611
Extrapolated:  -181.797425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52728    1.45006
  0   470     -0.51371    1.39433
  0   471     -0.49718    1.32235
  0   472     -0.48195    1.25254

  1   469     -0.46844    1.18831
  1   470     -0.45363    1.11599
  1   471     -0.43541    1.02542
  1   472     -0.42005    0.94864


Fermi level: -0.43033

No gap

Forces in eV/Ang:
  0 Pd   -0.00244    0.00196    0.02197
  1 Au    0.00617    0.00276    0.03725
  2 Pd   -0.00121    0.00424    0.01625
  3 Pd    0.00051    0.00236    0.00791
  4 Pd    0.01188    0.01290   -0.00767
  5 Pd    0.00760   -0.00061   -0.00688
  6 Pd    0.01178    0.01490    0.01448
  7 Au    0.00750   -0.00992    0.01210
  8 Pd    0.01611   -0.01272   -0.01437
  9 Au    0.00566    0.01050    0.00893
 10 Pd    0.00941    0.01412   -0.00007
 11 Pd   -0.00330   -0.00342   -0.00546
 12 Pd   -0.00901   -0.00463   -0.00787
 13 Pd   -0.00764    0.00090   -0.00265
 14 Au   -0.00677    0.00109   -0.01648
 15 Pd    0.00312   -0.00417    0.01240
 16 Pd    0.01306    0.00147    0.01504
 17 Pd    0.00125    0.00010    0.03865
 18 Pd   -0.01079    0.00173    0.01554
 19 Au    0.01137   -0.00341   -0.00824
 20 Pd    0.00019   -0.01536   -0.00320
 21 Pd    0.00181   -0.00821    0.00380
 22 Pd   -0.00318    0.00513   -0.01049
 23 Pd    0.00805   -0.01109   -0.00848
 24 Pd    0.00632   -0.02273   -0.00352
 25 Pd   -0.00289   -0.01624    0.00606
 26 Pd   -0.00284    0.00714    0.00730
 27 Pd    0.00280    0.00122   -0.00922
 28 Pd    0.00590   -0.01128   -0.01306
 29 Pd    0.01192   -0.00191    0.01004
 30 Au   -0.00289   -0.00143   -0.00173
 31 Pd    0.00211    0.00534   -0.00659
 32 Pd   -0.00255    0.00542    0.00916
 33 Pd    0.00210    0.00059    0.01228
 34 Pd    0.00386   -0.00275   -0.00782
 35 Pd   -0.01133    0.03236    0.01170
 36 Au   -0.01726    0.00810   -0.00398
 37 Pd   -0.00300    0.00476   -0.01061
 38 Au    0.01055   -0.00014   -0.01000
 39 Pd   -0.01222   -0.00090    0.01334
 40 Pd   -0.01501    0.01315    0.01413
 41 Pd   -0.01496    0.00801   -0.02126
 42 Pd    0.00420    0.01098    0.00154
 43 Pd    0.01801   -0.00169    0.00434
 44 Au   -0.00992    0.00090   -0.01844
 45 Pd    0.00048    0.00442   -0.02365
 46 Pd   -0.01228    0.00055   -0.01875
 47 Pd   -0.00228   -0.00233    0.00473
 48 Pd   -0.00343    0.00075   -0.00446
 49 Pd    0.00047   -0.00211   -0.00921
 50 Au    0.00861    0.00230    0.00783
 51 Pd   -0.01119    0.00011    0.01683
 52 Pd   -0.00352   -0.00376    0.00937
 53 Pd    0.00370    0.00010   -0.00084
 54 Pd    0.01247   -0.00759   -0.01384
 55 Au   -0.01317   -0.00252   -0.01927
 56 Pd    0.00121    0.00484    0.00148
 57 Pd   -0.00109   -0.00685    0.00875
 58 Pd   -0.00240   -0.00782   -0.01014
 59 Au   -0.00365   -0.00677   -0.00563
 60 Au   -0.00929   -0.00713    0.00068
 61 Pd   -0.01387   -0.00586   -0.01189
 62 Pd   -0.00875   -0.00225   -0.02372

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.179    70.178   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    325.836   325.836   1.1% |
Hamiltonian:                                43.903     0.193   0.0% |
 Atomic:                                    10.082     8.300   0.0% |
  XC Correction:                             1.782     1.782   0.0% |
 Calculate atomic Hamiltonians:             25.670    25.670   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.117     0.117   0.0% |
 XC 3D grid:                                 7.778     7.778   0.0% |
LCAO initialization:                       275.324     0.640   0.0% |
 LCAO eigensolver:                          17.279     0.004   0.0% |
  Calculate projections:                     0.278     0.278   0.0% |
  DenseAtomicCorrection:                     0.130     0.130   0.0% |
  Distribute overlap matrix:                 0.060     0.060   0.0% |
  Orbital Layouts:                           3.409     3.409   0.0% |
  Potential matrix:                         13.312    13.312   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             253.750   253.750   0.9% |
 Set positions (LCAO WFS):                   3.654     0.779   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.185     2.185   0.0% |
  ST tci:                                    0.593     0.593   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                1.200     1.200   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                               28459.308   800.580   2.7% ||
 Davidson:                               24747.670  4771.542  16.3% |------|
  Apply H:                                2229.362  2185.541   7.5% |--|
   HMM T:                                   43.821    43.821   0.1% |
  Subspace diag:                          4097.496     0.066   0.0% |
   calc_h_matrix:                         2912.556   701.161   2.4% ||
    Apply H:                              2211.395  2163.902   7.4% |--|
     HMM T:                                 47.493    47.493   0.2% |
   diagonalize:                            165.609   165.609   0.6% |
   rotate_psi:                            1019.265  1019.265   3.5% ||
  calc. matrices:                         9139.837  4673.499  16.0% |-----|
   Apply H:                               4466.338  4377.654  14.9% |-----|
    HMM T:                                  88.683    88.683   0.3% |
  diagonalize:                            2717.762  2717.762   9.3% |---|
  rotate_psi:                             1791.671  1791.671   6.1% |-|
 Density:                                 1878.082     0.014   0.0% |
  Atomic density matrices:                   4.637     4.637   0.0% |
  Mix:                                     688.690   688.690   2.4% ||
  Multipole moments:                         0.195     0.195   0.0% |
  Pseudo density:                         1184.546  1184.533   4.0% |-|
   Symmetrize density:                       0.013     0.013   0.0% |
 Hamiltonian:                              942.416     4.058   0.0% |
  Atomic:                                  208.758   168.863   0.6% |
   XC Correction:                           39.896    39.896   0.1% |
  Calculate atomic Hamiltonians:           554.063   554.063   1.9% ||
  Communicate:                               1.134     1.134   0.0% |
  Poisson:                                   2.319     2.319   0.0% |
  XC 3D grid:                              172.085   172.085   0.6% |
 Orthonormalize:                            90.560     0.005   0.0% |
  calc_s_matrix:                            16.776    16.776   0.1% |
  inverse-cholesky:                          1.435     1.435   0.0% |
  projections:                              49.616    49.616   0.2% |
  rotate_psi_s:                             22.727    22.727   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.731   112.731   0.4% |
-------------------------------------------------------------------
Total:                                             29288.590 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 20:15:21 2023
