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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 12:18:16 2023
Arch:   x86_64
Pid:    69497
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 ...

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

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

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: 251.33 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     Pd     Au               
                 Au     Pd    Au     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     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 Pd    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 Au     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 Au    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 Pd    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 Au    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 Pd     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 Pd    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 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     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 12:25:05  -236.631449
iter:   2 12:27:27  -218.947981  -1.29  -1.20
iter:   3 12:29:48  -205.751015  -1.45  -1.27
iter:   4 12:32:15  -195.026301  -0.69  -1.34
iter:   5 12:34:37  -196.378347  -1.48  -1.66
iter:   6 12:36:57  -185.836165  -1.95  -1.69
iter:   7 12:39:23  -183.453930  -2.21  -1.86
iter:   8 12:41:47  -182.782704  -2.32  -1.97
iter:   9 12:44:09  -182.692031  -2.67  -2.06
iter:  10 12:46:29  -182.667512c -2.90  -2.12
iter:  11 12:48:49  -182.510127c -3.25  -2.17
iter:  12 12:51:13  -182.127669  -2.88  -2.22
iter:  13 12:53:35  -181.944837  -3.13  -2.38
iter:  14 12:55:52  -181.904963c -3.59  -2.60
iter:  15 12:58:14  -181.879907c -4.06  -2.69
iter:  16 13:00:44  -181.923659c -4.01  -2.79
iter:  17 13:03:13  -181.873929c -4.16  -2.73
iter:  18 13:05:33  -181.851030c -4.40  -2.90
iter:  19 13:08:08  -181.846946c -4.59  -3.07
iter:  20 13:10:33  -181.844479c -5.01  -3.14
iter:  21 13:12:55  -181.844652c -4.88  -3.22
iter:  22 13:15:31  -181.841826c -4.94  -3.25
iter:  23 13:18:07  -181.842993c -5.31  -3.33
iter:  24 13:20:35  -181.839956c -5.67  -3.33
iter:  25 13:23:00  -181.839644c -6.05  -3.43
iter:  26 13:25:36  -181.840042c -5.54  -3.47
iter:  27 13:28:09  -181.839629c -5.92  -3.57
iter:  28 13:30:45  -181.839467c -6.19  -3.64
iter:  29 13:33:18  -181.839653c -6.38  -3.68
iter:  30 13:35:53  -181.839310c -6.38  -3.73
iter:  31 13:38:26  -181.839111c -6.35  -3.82
iter:  32 13:41:03  -181.839085c -6.47  -3.98
iter:  33 13:43:39  -181.839006c -6.75  -4.04c
iter:  34 13:46:09  -181.838903c -6.90  -4.14c
iter:  35 13:48:45  -181.838999c -6.84  -4.14c
iter:  36 13:51:25  -181.838820c -7.03  -4.20c
iter:  37 13:54:08  -181.838770c -7.34  -4.33c
iter:  38 13:56:41  -181.838752c -7.81c -4.40c

Converged after 38 iterations.

Dipole moment: (-29.637747, 1.311439, 0.079493) |e|*Ang

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

Kinetic:       -320.793004
Potential:      +50.627030
External:        +0.000000
XC:             +94.482684
Entropy (-ST):   -3.561194
Local:           -4.374865
--------------------------
Free energy:   -183.619349
Extrapolated:  -181.838752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51492    1.48249
  0   470     -0.49101    1.38566
  0   471     -0.47277    1.30539
  0   472     -0.46250    1.25817

  1   469     -0.45357    1.21599
  1   470     -0.43619    1.13181
  1   471     -0.42590    1.08096
  1   472     -0.41489    1.02606


Fermi level: -0.40968

No gap

Forces in eV/Ang:
  0 Au   -0.19740    0.02616   -0.43425
  1 Pd    0.04861    0.09804    0.03761
  2 Au    0.09367    0.17203   -0.44119
  3 Pd   -0.07424    0.12146    0.10886
  4 Pd   -0.04725   -0.01137    0.10210
  5 Pd    0.07997    0.05929    0.23013
  6 Pd   -0.08572   -0.03756   -0.11901
  7 Pd    0.03154    0.15407    0.38597
  8 Pd   -0.06677   -0.12216   -0.05384
  9 Au    0.13595   -0.08242    0.36296
 10 Pd    0.09137   -0.07861   -0.00723
 11 Pd    0.07075   -0.07103    0.18362
 12 Pd   -0.11237   -0.13928   -0.21127
 13 Pd    0.06963   -0.06995   -0.26783
 14 Pd   -0.06054   -0.15277   -0.14578
 15 Pd    0.11562   -0.01879    0.11605
 16 Pd   -0.06926   -0.09955    0.12957
 17 Pd   -0.19060    0.12016    0.07295
 18 Pd   -0.20570   -0.11425   -0.00519
 19 Pd   -0.15261    0.12786    0.40942
 20 Pd   -0.21102    0.01755    0.11427
 21 Pd    0.04934   -0.05884   -0.11803
 22 Pd   -0.08786    0.00366   -0.23520
 23 Au    0.37601   -0.36602    0.19797
 24 Pd    0.25372    0.14821   -0.07253
 25 Pd   -0.11273   -0.04054   -0.02102
 26 Pd   -0.00505    0.15258   -0.21704
 27 Pd    0.08031    0.14772   -0.12845
 28 Au   -0.11992    0.15972    0.41546
 29 Pd   -0.07437    0.11159   -0.10713
 30 Pd    0.05922    0.06422   -0.05070
 31 Pd    0.11791    0.00724    0.04583
 32 Au   -0.08847   -0.17337   -0.41025
 33 Pd   -0.04707   -0.11435    0.07794
 34 Pd    0.06750   -0.13233   -0.00781
 35 Pd    0.12930   -0.26513    0.28060
 36 Pd   -0.08764    0.14703    0.09300
 37 Pd    0.01918   -0.23940    0.32985
 38 Pd   -0.02236   -0.11832    0.21533
 39 Pd   -0.12053    0.15660   -0.00987
 40 Pd   -0.14898   -0.18295   -0.04890
 41 Pd    0.09037    0.12244   -0.05409
 42 Pd   -0.01067   -0.07592   -0.19549
 43 Pd   -0.06708   -0.07108   -0.05157
 44 Pd    0.05233   -0.12678   -0.08838
 45 Au    0.09891   -0.17092    0.43847
 46 Pd   -0.09020   -0.10984   -0.08377
 47 Au   -0.31218   -0.07068   -0.67039
 48 Au    0.10148    0.31040   -0.66769
 49 Au    0.41725   -0.24233   -0.64633
 50 Pd    0.21654    0.13151    0.05773
 51 Pd   -0.14064   -0.04960   -0.08465
 52 Pd    0.30588    0.05244    0.19043
 53 Pd    0.23145    0.24636    0.25033
 54 Au    0.00091   -0.00768    0.70460
 55 Pd    0.19736    0.12143   -0.20896
 56 Pd   -0.16137    0.04214   -0.06958
 57 Pd   -0.34518   -0.08943   -0.15910
 58 Au   -0.11283    0.37047   -0.21743
 59 Pd    0.15521    0.17121    0.06034
 60 Au   -0.07249   -0.14658    0.61516
 61 Pd   -0.16369    0.19078    0.04945
 62 Pd    0.09791    0.09442   -0.02405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682531    0.002616    9.956575    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125897    2.467176   10.003761    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549167    0.017203    9.955881    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951141    2.469518   10.010886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372605    3.275359   12.327042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966562    0.825053   12.339846    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531228    3.272740   12.304932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124190    0.834531   12.355430    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533124    1.626032   14.628282    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.972160    4.087378   14.669961    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386466    1.630387   14.632942    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803169    4.088517   14.652027    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203621    4.900816   16.929371    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803057    2.450377   16.923715    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952511    2.442095   16.935920    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551363    4.912865   10.011605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951639    7.362161   10.012957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358269    4.926760   10.007295    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775524    7.360691    9.999481    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199597    8.204026   12.357775    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.774992    5.735623   12.328259    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382264    8.185357   12.305029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949779    5.734234   12.293312    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.414931    6.516390   14.653462    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.821466    9.025185   14.626412    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203585    6.548938   14.631563    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633118    9.025622   14.611962    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385361    0.014772   16.937653    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.621630    7.388088   16.992043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532364    0.011159   16.939784    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802015    7.378538   16.945428    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389121    0.000724   10.004583    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.787247    2.440035    9.958975    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.860036   -0.011435   10.007794    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290258    2.444139    9.999219    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715202    3.249983   12.344893    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274744    0.833827   12.326133    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216776    3.252556   12.349818    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793858    0.807292   12.338366    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202806    1.653908   14.632679    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.618725    4.077325   14.628775    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711309    1.650492   14.628256    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119969    4.088028   14.614116    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533093    4.907636   16.945341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.126269    2.444694   16.941660    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.712163    4.897652   16.994344    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274487    2.446388   16.942121    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.183640    4.907676    9.932961    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643771    7.403156    9.933231    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.743997    4.890511    9.935367    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.142690    7.385267   10.005773    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525737    8.186280   12.308368    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.151624    5.739112   12.335876    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.075532    8.215877   12.341865    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633714    5.733100   12.387292    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.072123    6.565135   14.612769    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455015    9.014578   14.626707    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.505282    6.544049   14.617755    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.947282    9.047411   14.611922    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717793    0.017121   16.956532    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.951316    7.357458   17.012014    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848373    0.019078   16.955442    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130828    7.381559   16.948093    ( 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 14:00:40  -193.384436  -1.44
iter:   2 14:03:24  -216.299703  -1.32  -1.80
iter:   3 14:06:13  -185.490236  -1.89  -1.60
iter:   4 14:08:56  -182.950581  -2.50  -2.14
iter:   5 14:11:39  -182.524751  -2.94  -2.38
iter:   6 14:14:23  -182.478203  -3.20  -2.48
iter:   7 14:17:06  -182.268233c -3.54  -2.48
iter:   8 14:19:48  -182.214757c -3.61  -2.68
iter:   9 14:22:30  -182.199988c -3.81  -2.84
iter:  10 14:25:12  -182.192510c -4.43  -2.96
iter:  11 14:27:54  -182.191120c -4.82  -3.04
iter:  12 14:30:29  -182.187840c -4.83  -3.08
iter:  13 14:33:04  -182.186320c -4.94  -3.12
iter:  14 14:35:48  -182.183207c -4.90  -3.20
iter:  15 14:38:32  -182.182042c -5.28  -3.29
iter:  16 14:41:09  -182.182726c -5.38  -3.40
iter:  17 14:43:41  -182.182130c -5.62  -3.40
iter:  18 14:46:25  -182.182123c -5.67  -3.50
iter:  19 14:49:12  -182.181587c -5.65  -3.49
iter:  20 14:51:48  -182.181208c -5.92  -3.61
iter:  21 14:54:24  -182.180924c -5.91  -3.68
iter:  22 14:56:57  -182.180791c -6.01  -3.77
iter:  23 14:59:42  -182.181220c -6.07  -3.83
iter:  24 15:02:28  -182.180716c -6.40  -3.85
iter:  25 15:05:29  -182.180824c -6.68  -3.98
iter:  26 15:08:03  -182.180758c -6.71  -3.99
iter:  27 15:10:38  -182.180744c -6.86  -4.07c
iter:  28 15:13:11  -182.180714c -6.84  -4.13c
iter:  29 15:15:48  -182.180835c -7.17  -4.20c
iter:  30 15:18:16  -182.180714c -7.34  -4.23c
iter:  31 15:20:38  -182.180781c -7.51c -4.28c

Converged after 31 iterations.

Dipole moment: (-27.236383, -0.874381, 0.088864) |e|*Ang

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

Kinetic:       -331.542302
Potential:      +59.180591
External:        +0.000000
XC:             +96.329764
Entropy (-ST):   -3.565273
Local:           -4.366197
--------------------------
Free energy:   -183.963417
Extrapolated:  -182.180781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51695    1.46371
  0   470     -0.49742    1.38369
  0   471     -0.47855    1.30048
  0   472     -0.46978    1.26010

  1   469     -0.46068    1.21717
  1   470     -0.44397    1.13628
  1   471     -0.43313    1.08275
  1   472     -0.41885    1.01152


Fermi level: -0.41654

No gap

Forces in eV/Ang:
  0 Au    0.00849    0.01598   -0.15813
  1 Pd    0.01957   -0.07204    0.04912
  2 Au   -0.05488    0.07303   -0.10108
  3 Pd   -0.00390    0.05482    0.10282
  4 Pd    0.01933   -0.00817    0.04429
  5 Pd   -0.00657    0.04657   -0.02053
  6 Pd    0.05265    0.00220    0.04593
  7 Pd    0.00075   -0.02930   -0.06418
  8 Pd    0.04419    0.05889   -0.01883
  9 Au    0.02762   -0.00855    0.08984
 10 Pd    0.01279    0.00807   -0.01541
 11 Pd    0.00280   -0.09401    0.06816
 12 Pd   -0.00325   -0.04127   -0.12586
 13 Pd    0.00198   -0.03141   -0.12151
 14 Pd   -0.04314   -0.14261   -0.05810
 15 Pd    0.05464    0.00379    0.02452
 16 Pd   -0.04057   -0.01382    0.03597
 17 Pd   -0.08546   -0.00405    0.04394
 18 Pd   -0.01600    0.01296    0.04462
 19 Pd    0.03636    0.04771   -0.09435
 20 Pd    0.01602   -0.10601   -0.07693
 21 Pd   -0.04229    0.05320    0.00817
 22 Pd    0.00005   -0.02927    0.11818
 23 Au   -0.17672    0.07942    0.22107
 24 Pd   -0.07327   -0.00416    0.04877
 25 Pd    0.07668    0.03835    0.19215
 26 Pd    0.02481   -0.01624    0.05501
 27 Pd   -0.00796    0.04945   -0.08873
 28 Au    0.03068    0.03259    0.12141
 29 Pd    0.00423    0.03795   -0.05441
 30 Pd    0.00281    0.09505   -0.01784
 31 Pd    0.05122    0.03242    0.09163
 32 Au   -0.02489   -0.05526   -0.12487
 33 Pd   -0.02257   -0.03718    0.08478
 34 Pd   -0.01341    0.02350    0.06996
 35 Pd    0.00575    0.04974   -0.03001
 36 Pd    0.00413    0.00681   -0.07033
 37 Pd   -0.07178   -0.00047   -0.11082
 38 Pd    0.01191    0.04574    0.01523
 39 Pd   -0.05780    0.01434    0.03143
 40 Pd    0.04508   -0.07029    0.19067
 41 Pd   -0.00011    0.03889    0.09241
 42 Pd   -0.01935   -0.03720   -0.00074
 43 Pd   -0.08895   -0.05017   -0.04161
 44 Pd    0.02525   -0.04010   -0.07245
 45 Au   -0.01869   -0.01675    0.13382
 46 Pd   -0.01512   -0.06727   -0.06674
 47 Au    0.08511    0.02590   -0.13394
 48 Au    0.04349   -0.10777   -0.10433
 49 Au   -0.04660    0.06165   -0.11246
 50 Pd    0.03788   -0.00242    0.06129
 51 Pd    0.03725    0.01956    0.02496
 52 Pd   -0.02764   -0.05463   -0.12044
 53 Pd   -0.04584    0.00641   -0.07947
 54 Au    0.03939   -0.01286   -0.35116
 55 Pd   -0.00440    0.03346    0.23587
 56 Pd    0.01081    0.04252    0.06783
 57 Pd    0.14648    0.05022    0.04612
 58 Au    0.04148   -0.14098    0.10282
 59 Pd    0.01278    0.02077   -0.05060
 60 Au   -0.00739    0.04891    0.10950
 61 Pd   -0.01962    0.03206   -0.02485
 62 Pd   -0.01679    0.04375   -0.04482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.680764    0.004564    9.934969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128504    2.461257   10.009183    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544909    0.026803    9.939900    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949765    2.476624   10.022634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373915    3.274389   12.332835    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966964    0.830508   12.340840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535368    3.272463   12.307956    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124684    0.833638   12.354117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536667    1.630314   14.625680    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.976731    4.085428   14.683780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388959    1.630153   14.631301    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804388    4.078153   14.661293    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201805    4.894833   16.913955    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804178    2.446301   16.907985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947385    2.425776   16.928163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.558372    4.912996   10.015602    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946655    7.359455   10.018280    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.347177    4.927948   10.012666    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.771193    7.360474   10.003885    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201217    8.210504   12.353749    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.773798    5.725232   12.322065    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378680    8.189908   12.304282    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948618    5.731349   12.302036    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.402207    6.519495   14.678243    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.817488    9.026734   14.630337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209775    6.552244   14.650541    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635537    9.026018   14.614596    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385628    0.021687   16.927057    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.623115    7.393473   17.009721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531802    0.016443   16.932911    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803082    7.388916   16.942968    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395818    0.004069   10.014374    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783579    2.432197    9.941019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857150   -0.016678   10.017324    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289809    2.444739   10.006126    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717492    3.251451   12.345607    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273995    0.836459   12.320318    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209836    3.249334   12.343087    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794756    0.810306   12.342749    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195415    1.657422   14.635697    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621267    4.067854   14.647235    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712496    1.656014   14.636799    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117889    4.083292   14.611449    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523290    4.901666   16.940487    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129494    2.438994   16.933227    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.711602    4.893706   17.013571    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271776    2.438189   16.934322    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.188029    4.909334    9.910647    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.649475    7.396472    9.913920    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.744860    4.893476    9.915524    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.149358    7.386769   10.012682    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527604    8.187583   12.309746    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.152910    5.734332   12.326331    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.074007    8.219787   12.337221    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.637674    5.731709   12.361445    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.074301    6.570099   14.633637    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453958    9.019398   14.632582    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.515384    6.547895   14.620266    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.949943    9.038196   14.619343    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.721132    0.021473   16.952261    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.949615    7.360416   17.031147    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844236    0.024822   16.953608    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130444    7.387196   16.943283    ( 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 15:24:18  -183.942006  -2.35
iter:   2 15:26:54  -191.461355  -2.06  -2.21
iter:   3 15:30:00  -182.831072  -2.52  -1.89
iter:   4 15:33:02  -182.306525  -3.29  -2.51
iter:   5 15:35:46  -182.264187  -3.86  -2.93
iter:   6 15:38:25  -182.254925c -4.44  -3.04
iter:   7 15:41:08  -182.249742c -4.92  -3.16
iter:   8 15:43:51  -182.245807c -4.63  -3.25
iter:   9 15:46:35  -182.243970c -4.89  -3.38
iter:  10 15:49:19  -182.243792c -5.50  -3.56
iter:  11 15:52:03  -182.243374c -5.90  -3.62
iter:  12 15:54:48  -182.243333c -5.51  -3.70
iter:  13 15:57:30  -182.243520c -5.89  -3.78
iter:  14 16:00:12  -182.243077c -6.23  -3.86
iter:  15 16:02:54  -182.243025c -6.56  -3.96
iter:  16 16:05:31  -182.242906c -6.45  -4.04c
iter:  17 16:08:11  -182.242790c -6.62  -4.22c
iter:  18 16:10:47  -182.242750c -6.81  -4.25c
iter:  19 16:13:30  -182.242778c -7.01  -4.38c
iter:  20 16:16:16  -182.242711c -7.41c -4.45c

Converged after 20 iterations.

Dipole moment: (-27.977630, -2.504739, 0.096235) |e|*Ang

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

Kinetic:       -331.480850
Potential:      +58.927518
External:        +0.000000
XC:             +96.527718
Entropy (-ST):   -3.561999
Local:           -4.436098
--------------------------
Free energy:   -184.023710
Extrapolated:  -182.242711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52044    1.46339
  0   470     -0.49914    1.37580
  0   471     -0.48187    1.29936
  0   472     -0.47112    1.24965

  1   469     -0.46491    1.22031
  1   470     -0.44731    1.13516
  1   471     -0.43439    1.07127
  1   472     -0.42129    1.00589


Fermi level: -0.42011

No gap

Forces in eV/Ang:
  0 Au    0.00050   -0.01294   -0.09534
  1 Pd   -0.01641   -0.00777    0.02264
  2 Au    0.01666   -0.02958   -0.05156
  3 Pd    0.01571    0.01461    0.04714
  4 Pd    0.03680   -0.00130    0.01424
  5 Pd   -0.02391   -0.00084   -0.05004
  6 Pd    0.04082    0.01936    0.07588
  7 Pd   -0.02346   -0.04645   -0.08013
  8 Pd    0.02943    0.02408   -0.06785
  9 Au    0.01707    0.02048    0.02707
 10 Pd   -0.03908    0.00412   -0.06335
 11 Pd   -0.03542    0.05810   -0.04789
 12 Pd    0.01154    0.00667   -0.01224
 13 Pd   -0.03015   -0.00848    0.01383
 14 Pd   -0.02395   -0.08180    0.01576
 15 Pd   -0.01134   -0.00945   -0.02233
 16 Pd   -0.00026    0.01388    0.00220
 17 Pd    0.01210   -0.02514    0.01286
 18 Pd    0.02639    0.02702    0.04051
 19 Pd    0.04085   -0.02140   -0.10946
 20 Pd    0.05189   -0.02110    0.04474
 21 Pd   -0.00728    0.02237    0.03149
 22 Pd    0.03903   -0.01016    0.16750
 23 Au   -0.02503    0.00731    0.05582
 24 Pd   -0.05295   -0.02295   -0.02621
 25 Pd    0.06429   -0.00156   -0.02553
 26 Pd   -0.00412   -0.04257    0.02772
 27 Pd   -0.01868    0.00527   -0.01070
 28 Au    0.02735    0.00680    0.11007
 29 Pd    0.01323   -0.00976   -0.01102
 30 Pd    0.00767    0.07714    0.04632
 31 Pd   -0.03305   -0.00697    0.04671
 32 Au    0.00097    0.03204   -0.07085
 33 Pd    0.00707   -0.00550    0.02965
 34 Pd   -0.01787    0.04525    0.03900
 35 Pd   -0.03783    0.07463   -0.05178
 36 Pd    0.04029   -0.02397    0.00628
 37 Pd   -0.02539    0.06721   -0.11558
 38 Pd    0.01194    0.04941   -0.00893
 39 Pd    0.04879   -0.07745   -0.07172
 40 Pd    0.06012    0.07205   -0.02579
 41 Pd   -0.03479   -0.04366   -0.01539
 42 Pd   -0.00787    0.05806    0.00975
 43 Pd   -0.06502   -0.01485   -0.01698
 44 Pd    0.00409    0.00018   -0.00723
 45 Au   -0.02945    0.00105    0.09860
 46 Pd    0.00839   -0.04691    0.02603
 47 Au    0.01956   -0.00983   -0.08431
 48 Au   -0.00069   -0.00786   -0.06300
 49 Au   -0.01495    0.01499   -0.08606
 50 Pd   -0.01344   -0.02313    0.01478
 51 Pd    0.02435    0.01433    0.08891
 52 Pd   -0.08205   -0.01414   -0.03335
 53 Pd   -0.06107   -0.06369   -0.03804
 54 Au    0.00400   -0.00459   -0.10424
 55 Pd   -0.04675   -0.04582    0.06313
 56 Pd    0.04843   -0.00500   -0.00426
 57 Pd    0.06711    0.01592    0.03844
 58 Au    0.01064   -0.03376    0.05631
 59 Pd   -0.02737   -0.01382   -0.00902
 60 Au   -0.02675    0.05386    0.10574
 61 Pd    0.02303   -0.02358    0.00928
 62 Pd   -0.00887    0.01544   -0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.678936    0.003797    9.909877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127678    2.458130   10.014900    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545845    0.027959    9.923264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950893    2.482456   10.034912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379278    3.273718   12.337927    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964313    0.833137   12.335714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542315    3.274785   12.319034    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121861    0.827739   12.344722    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541895    1.634819   14.614913    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981863    4.086910   14.695656    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385214    1.630170   14.621840    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800465    4.081147   14.659853    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201950    4.892316   16.904267    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800930    2.442940   16.901418    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941490    2.406472   16.926073    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.560568    4.911650   10.014959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944026    7.359602   10.021667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.342857    4.925702   10.017218    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.771737    7.363441   10.011362    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206677    8.211152   12.339262    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779199    5.717843   12.326116    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376375    8.194657   12.307607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952966    5.728700   12.327552    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.395276    6.519799   14.697977    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809898    9.025107   14.628064    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220697    6.553261   14.655305    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636013    9.021213   14.618336    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383637    0.026302   16.920178    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.626847    7.397690   17.034993    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532949    0.018069   16.927755    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804942    7.404454   16.947952    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394908    0.004631   10.025372    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.781591    2.432151    9.921038    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856579   -0.020397   10.026046    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287540    2.450466   10.014487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714044    3.260844   12.340403    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278698    0.835164   12.319137    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203392    3.255781   12.326114    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796664    0.817751   12.344679    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198164    1.649230   14.627131    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629800    4.072523   14.651576    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708757    1.653154   14.638156    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115830    4.088739   14.610502    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509653    4.896587   16.935718    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131777    2.435782   16.928008    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.707871    4.891140   17.038083    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271219    2.427507   16.933974    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.190887    4.908317    9.885420    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652476    7.394196    9.892960    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.745550    4.895473    9.891286    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.151686    7.385001   10.018091    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530976    8.189845   12.322080    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.143948    5.730576   12.318613    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.066260    8.214166   12.331363    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.639979    5.730421   12.339701    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069962    6.566690   14.650341    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459225    9.021080   14.634199    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527106    6.551274   14.625752    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.951940    9.031585   14.629120    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719729    0.022468   16.949477    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.944781    7.368287   17.057597    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844643    0.025203   16.954352    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129611    7.392340   16.940235    ( 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 16:20:10  -182.888195  -2.48
iter:   2 16:22:53  -187.193537  -2.45  -2.41
iter:   3 16:25:37  -182.455701  -2.83  -2.01
iter:   4 16:28:11  -182.298202  -3.68  -2.74
iter:   5 16:30:53  -182.292292c -4.19  -3.10
iter:   6 16:33:36  -182.286512c -4.73  -3.13
iter:   7 16:36:12  -182.283338c -4.86  -3.25
iter:   8 16:38:50  -182.283044c -5.06  -3.39
iter:   9 16:41:33  -182.283400c -5.28  -3.47
iter:  10 16:44:15  -182.281952c -5.67  -3.48
iter:  11 16:46:53  -182.280990c -5.61  -3.62
iter:  12 16:49:25  -182.281156c -5.80  -3.78
iter:  13 16:52:06  -182.280803c -6.03  -3.82
iter:  14 16:54:47  -182.280706c -6.47  -3.91
iter:  15 16:57:32  -182.280714c -6.50  -3.99
iter:  16 17:00:12  -182.280646c -6.69  -3.90
iter:  17 17:02:56  -182.280380c -6.63  -4.07c
iter:  18 17:05:40  -182.280408c -6.88  -4.20c
iter:  19 17:08:24  -182.280354c -7.16  -4.25c
iter:  20 17:11:07  -182.280361c -7.02  -4.32c
iter:  21 17:13:51  -182.280352c -7.27  -4.41c
iter:  22 17:16:27  -182.280394c -7.37  -4.34c
iter:  23 17:19:07  -182.280367c -7.65c -4.50c

Converged after 23 iterations.

Dipole moment: (-29.287146, -2.956536, 0.096134) |e|*Ang

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

Kinetic:       -334.024325
Potential:      +60.975298
External:        +0.000000
XC:             +96.993121
Entropy (-ST):   -3.552439
Local:           -4.448241
--------------------------
Free energy:   -184.056587
Extrapolated:  -182.280367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52317    1.46290
  0   470     -0.50009    1.36756
  0   471     -0.48385    1.29533
  0   472     -0.47059    1.23370

  1   469     -0.46709    1.21708
  1   470     -0.45093    1.13888
  1   471     -0.43500    1.06006
  1   472     -0.42340    1.00212


Fermi level: -0.42297

No gap

Forces in eV/Ang:
  0 Au   -0.00263   -0.00817   -0.02348
  1 Pd   -0.01114    0.01358    0.02136
  2 Au    0.01587   -0.02819   -0.02562
  3 Pd    0.00502   -0.01345    0.01798
  4 Pd    0.02319    0.00548   -0.01730
  5 Pd   -0.02393   -0.04700   -0.03365
  6 Pd   -0.01000    0.03470    0.03573
  7 Pd   -0.01710   -0.00316   -0.05856
  8 Pd   -0.03771   -0.02508   -0.04522
  9 Au   -0.00711   -0.01171    0.04401
 10 Pd   -0.00969   -0.01143   -0.03030
 11 Pd    0.03719    0.02929   -0.05557
 12 Pd    0.01815    0.02079    0.03022
 13 Pd   -0.01369   -0.00955   -0.01055
 14 Pd   -0.01130   -0.01204    0.01597
 15 Pd   -0.01417   -0.00376    0.03676
 16 Pd    0.01849   -0.00506    0.05786
 17 Pd    0.04098    0.00612    0.04793
 18 Pd    0.02166   -0.00213    0.02441
 19 Pd    0.01627   -0.03488   -0.03624
 20 Pd    0.03631    0.05488    0.04232
 21 Pd    0.01445   -0.02722    0.01183
 22 Pd    0.01888    0.01312    0.03754
 23 Au    0.09021    0.02018    0.03568
 24 Pd    0.02681   -0.01725   -0.05882
 25 Pd    0.00480    0.01735   -0.06309
 26 Pd   -0.01740   -0.03789   -0.01343
 27 Pd    0.00545   -0.02967    0.00451
 28 Au    0.00399   -0.01323    0.06137
 29 Pd   -0.00867   -0.03078   -0.01750
 30 Pd    0.01974    0.04012    0.04562
 31 Pd   -0.02871   -0.00206    0.01295
 32 Au    0.00342    0.02501   -0.02027
 33 Pd    0.00799    0.02299    0.02676
 34 Pd   -0.00315    0.00617   -0.01030
 35 Pd   -0.01113    0.01809   -0.01404
 36 Pd    0.03957   -0.00666    0.00422
 37 Pd    0.02027    0.04541   -0.02978
 38 Pd   -0.00163    0.00399   -0.04282
 39 Pd    0.03959    0.02148   -0.05150
 40 Pd    0.00299    0.03648   -0.08351
 41 Pd    0.00754   -0.01165   -0.06888
 42 Pd   -0.00854    0.04637    0.01776
 43 Pd   -0.03158    0.01945    0.01573
 44 Pd   -0.02108    0.00656   -0.01042
 45 Au   -0.03739   -0.00576    0.05033
 46 Pd    0.00141   -0.00138    0.01559
 47 Au   -0.02575    0.01705   -0.05072
 48 Au   -0.01486    0.00919   -0.05041
 49 Au    0.00190   -0.00440   -0.06159
 50 Pd   -0.01955   -0.01608    0.01388
 51 Pd   -0.02125   -0.01917    0.04894
 52 Pd   -0.01667    0.02388    0.02730
 53 Pd   -0.00649   -0.03894    0.03286
 54 Au   -0.02333    0.01090    0.00849
 55 Pd   -0.01576   -0.03394   -0.02881
 56 Pd   -0.00748   -0.02994   -0.03738
 57 Pd   -0.04142   -0.00601    0.04535
 58 Au    0.00910   -0.00160    0.03376
 59 Pd   -0.01610   -0.01270    0.02933
 60 Au   -0.02125    0.02045    0.07172
 61 Pd    0.00634   -0.02047    0.02723
 62 Pd   -0.01033   -0.00538    0.03103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.677631    0.002960    9.892805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126582    2.457263   10.021223    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.547052    0.027033    9.910170    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951604    2.484366   10.044595    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384616    3.274004   12.338698    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960190    0.828914   12.329518    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544348    3.280318   12.328463    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118704    0.825082   12.332918    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539322    1.634047   14.604504    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983694    4.085227   14.709271    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383345    1.628564   14.614172    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804753    4.083223   14.654176    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204094    4.892808   16.901155    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798273    2.439421   16.893518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936623    2.394136   16.925513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.561218    4.910755   10.020984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944399    7.358227   10.032280    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.344169    4.926115   10.026859    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.773836    7.364090   10.018397    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211243    8.208256   12.328191    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785781    5.720193   12.331422    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376602    8.193692   12.310172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956696    5.728870   12.343481    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.401773    6.523898   14.716186    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809940    9.022523   14.620310    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226660    6.557001   14.653486    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634430    9.014407   14.618549    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383796    0.025484   16.915680    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.629090    7.398598   17.056301    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531984    0.015717   16.921777    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808554    7.417889   16.955221    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392461    0.005485   10.033429    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.780450    2.433491    9.907054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856716   -0.019775   10.035228    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286210    2.453389   10.017666    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711979    3.266932   12.336810    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285556    0.834483   12.317600    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202190    3.263396   12.314445    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797310    0.821597   12.340395    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202509    1.650588   14.618130    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633730    4.076473   14.646635    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708926    1.652144   14.631453    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113394    4.095613   14.612067    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.498175    4.896045   16.935063    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130434    2.434137   16.922535    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.701233    4.888512   17.058041    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270522    2.421680   16.933845    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.189681    4.910923    9.864461    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652912    7.392598    9.874246    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.745970    4.896522    9.869812    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.151449    7.382535   10.023687    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529698    8.188281   12.333247    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.138963    5.731321   12.317113    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062319    8.207911   12.332602    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.638579    5.731148   12.326068    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066886    6.562224   14.657738    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459633    9.018780   14.631226    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.528154    6.552671   14.634665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.954696    9.026343   14.639219    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717891    0.022137   16.951431    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.939855    7.374577   17.080996    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844578    0.023981   16.957829    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127719    7.394759   16.942251    ( 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 17:22:59  -182.411161  -2.72
iter:   2 17:25:45  -182.551529  -3.34  -2.78
iter:   3 17:28:18  -182.412821c -3.66  -2.62
iter:   4 17:31:05  -182.307231c -4.28  -2.76
iter:   5 17:33:41  -182.302348c -4.81  -3.23
iter:   6 17:36:31  -182.300386c -4.93  -3.33
iter:   7 17:39:12  -182.299259c -5.07  -3.45
iter:   8 17:42:02  -182.299041c -5.48  -3.57
iter:   9 17:44:40  -182.298795c -5.50  -3.66
iter:  10 17:47:28  -182.301219c -5.58  -3.80
iter:  11 17:50:10  -182.298462c -5.86  -3.57
iter:  12 17:52:58  -182.298531c -6.40  -3.92
iter:  13 17:55:34  -182.298335c -6.58  -4.02c
iter:  14 17:58:20  -182.298351c -6.65  -4.11c
iter:  15 18:00:58  -182.298252c -6.70  -4.20c
iter:  16 18:03:47  -182.298290c -6.97  -4.34c
iter:  17 18:06:37  -182.298198c -7.20  -4.28c
iter:  18 18:09:27  -182.298226c -7.38  -4.40c
iter:  19 18:12:16  -182.298167c -7.28  -4.50c
iter:  20 18:15:00  -182.298194c -7.51c -4.63c

Converged after 20 iterations.

Dipole moment: (-30.006603, -3.082904, 0.096423) |e|*Ang

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

Kinetic:       -336.202315
Potential:      +62.761843
External:        +0.000000
XC:             +97.359187
Entropy (-ST):   -3.544413
Local:           -4.444702
--------------------------
Free energy:   -184.070401
Extrapolated:  -182.298194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52544    1.46199
  0   470     -0.50093    1.36036
  0   471     -0.48607    1.29405
  0   472     -0.47047    1.22127

  1   469     -0.46879    1.21324
  1   470     -0.45408    1.14208
  1   471     -0.43685    1.05683
  1   472     -0.42562    1.00075


Fermi level: -0.42547

No gap

Forces in eV/Ang:
  0 Au   -0.00186   -0.01337    0.02116
  1 Pd   -0.00050    0.02897    0.00383
  2 Au    0.00235   -0.02179   -0.00849
  3 Pd   -0.00786   -0.01846   -0.00892
  4 Pd   -0.00814    0.00864   -0.00924
  5 Pd   -0.02250   -0.04450    0.00084
  6 Pd   -0.02275    0.02181    0.01140
  7 Pd    0.00439    0.00624   -0.03723
  8 Pd   -0.04489   -0.03491   -0.01468
  9 Au    0.01700    0.01307    0.01015
 10 Pd   -0.00656   -0.02251   -0.01384
 11 Pd    0.03539    0.02262   -0.03974
 12 Pd    0.00696    0.02256    0.02574
 13 Pd    0.00336    0.00059   -0.01878
 14 Pd   -0.00635    0.02392    0.01353
 15 Pd   -0.01230    0.00020    0.05239
 16 Pd    0.01443   -0.00304    0.05970
 17 Pd    0.03981    0.01718    0.04378
 18 Pd    0.00686   -0.00384   -0.00562
 19 Pd    0.00123   -0.01103   -0.00440
 20 Pd    0.00217    0.06921    0.02891
 21 Pd    0.01202   -0.02656    0.01331
 22 Pd    0.01080    0.01243    0.01431
 23 Au    0.05480   -0.02742    0.01176
 24 Pd    0.04502    0.00939   -0.05358
 25 Pd   -0.00455    0.01267   -0.03278
 26 Pd   -0.01043   -0.01767   -0.02183
 27 Pd    0.00894   -0.04162    0.00663
 28 Au   -0.00950   -0.02342   -0.00023
 29 Pd   -0.01423   -0.02199   -0.02025
 30 Pd    0.02397   -0.00382    0.03903
 31 Pd   -0.01398   -0.01456   -0.02154
 32 Au    0.00793    0.02227    0.00998
 33 Pd    0.00821    0.01563    0.00841
 34 Pd    0.00589   -0.00706   -0.03954
 35 Pd    0.01473    0.00284   -0.00635
 36 Pd    0.01416   -0.01632    0.01466
 37 Pd    0.03623    0.01006   -0.00682
 38 Pd   -0.00035   -0.01672   -0.03092
 39 Pd    0.02963    0.01672   -0.02563
 40 Pd   -0.01272    0.02154   -0.06254
 41 Pd    0.02045   -0.00490   -0.05832
 42 Pd   -0.01284    0.01415    0.02234
 43 Pd   -0.00516    0.03186    0.04688
 44 Pd   -0.03128    0.00870   -0.01460
 45 Au   -0.02859   -0.00752   -0.00451
 46 Pd   -0.00506    0.03084   -0.01433
 47 Au   -0.03038    0.00959   -0.01593
 48 Au   -0.00491    0.02154   -0.02377
 49 Au    0.00620   -0.01501   -0.01785
 50 Pd   -0.01540    0.00317    0.00842
 51 Pd   -0.01829   -0.01383    0.01684
 52 Pd    0.00924    0.02315    0.04836
 53 Pd    0.01349   -0.01227    0.03169
 54 Au   -0.00553    0.01088    0.03291
 55 Pd   -0.01473   -0.02470   -0.04689
 56 Pd   -0.01599   -0.00788   -0.02518
 57 Pd   -0.03877   -0.02148    0.03786
 58 Au   -0.00539    0.03090   -0.00203
 59 Pd   -0.00106   -0.00036    0.02285
 60 Au   -0.00389   -0.01241    0.02780
 61 Pd   -0.00940   -0.00407    0.00825
 62 Pd   -0.01898   -0.02493    0.04197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.677172    0.000904    9.887256    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126292    2.459864   10.024644    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.547050    0.024427    9.903020    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950842    2.483332   10.048324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385773    3.275168   12.338480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955386    0.822108   12.326855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543081    3.285289   12.334510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118132    0.824113   12.322125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533306    1.630139   14.598279    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.987276    4.086750   14.716320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381563    1.625101   14.608953    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810580    4.086291   14.647347    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205811    4.895606   16.901789    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797623    2.437902   16.886876    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.933342    2.390704   16.926576    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.560362    4.910469   10.030234    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945916    7.357379   10.044377    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.349025    4.928264   10.036690    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775530    7.364308   10.020842    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213857    8.206328   12.321409    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788930    5.728730   12.336372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377594    8.190794   12.313356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959817    5.730084   12.354163    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.408192    6.522596   14.727279    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814450    9.022733   14.610936    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.229795    6.560470   14.651060    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632842    9.009117   14.616785    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384730    0.020167   16.913803    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.629245    7.396108   17.065638    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529938    0.012382   16.916198    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813126    7.423686   16.963165    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390147    0.004086   10.034727    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.780883    2.436600    9.901641    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857662   -0.018023   10.040769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286210    2.454204   10.014575    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713066    3.270882   12.333682    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290126    0.831740   12.318186    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205518    3.267901   12.306818    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797794    0.821709   12.334868    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207688    1.652550   14.611497    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634569    4.080500   14.639064    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711414    1.651196   14.622540    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110463    4.099753   14.615839    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.491914    4.899438   16.940667    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.126051    2.434288   16.917659    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694577    4.886469   17.066431    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269485    2.422740   16.931051    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.186689    4.913329    9.853101    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.653009    7.393322    9.863162    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.745958    4.895911    9.858351    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.149587    7.381922   10.027643    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.527670    8.186377   12.340390    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.137297    5.733757   12.321166    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061548    8.203618   12.335650    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.638078    5.732638   12.319760    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063203    6.557360   14.657813    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458305    9.017615   14.627844    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526218    6.551040   14.643855    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.955537    9.026483   14.644222    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717040    0.022115   16.954298    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.937446    7.376111   17.094635    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.843234    0.023229   16.959705    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124079    7.392787   16.948007    ( 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 18:19:05  -182.577788  -2.86
iter:   2 18:21:52  -183.650899  -2.92  -2.62
iter:   3 18:24:42  -182.457409  -3.25  -2.26
iter:   4 18:27:32  -182.318237  -4.23  -2.72
iter:   5 18:30:23  -182.313183c -4.90  -3.23
iter:   6 18:33:14  -182.310644c -5.06  -3.33
iter:   7 18:36:05  -182.309334c -5.24  -3.45
iter:   8 18:38:54  -182.308784c -5.31  -3.57
iter:   9 18:41:45  -182.308774c -5.73  -3.72
iter:  10 18:44:34  -182.308479c -5.88  -3.79
iter:  11 18:47:22  -182.308461c -6.04  -3.87
iter:  12 18:50:09  -182.308295c -6.36  -3.99
iter:  13 18:52:56  -182.308233c -6.61  -4.08c
iter:  14 18:55:45  -182.308240c -6.70  -4.19c
iter:  15 18:58:32  -182.308148c -6.82  -4.33c
iter:  16 19:01:21  -182.308083c -6.96  -4.38c
iter:  17 19:04:11  -182.308085c -7.24  -4.40c
iter:  18 19:07:00  -182.308047c -7.55c -4.60c

Converged after 18 iterations.

Dipole moment: (-30.029157, -2.639690, 0.095123) |e|*Ang

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

Kinetic:       -337.168181
Potential:      +63.547368
External:        +0.000000
XC:             +97.523172
Entropy (-ST):   -3.539569
Local:           -4.440621
--------------------------
Free energy:   -184.077832
Extrapolated:  -182.308047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52616    1.46050
  0   470     -0.50162    1.35858
  0   471     -0.48786    1.29722
  0   472     -0.47047    1.21606

  1   469     -0.46911    1.20952
  1   470     -0.45538    1.14306
  1   471     -0.43835    1.05885
  1   472     -0.42716    1.00293


Fermi level: -0.42657

No gap

Forces in eV/Ang:
  0 Au   -0.00071   -0.00583    0.03546
  1 Pd    0.01055    0.01235   -0.01695
  2 Au   -0.00561   -0.00221   -0.00669
  3 Pd   -0.00591   -0.01337   -0.01007
  4 Pd   -0.01439   -0.00749    0.00128
  5 Pd    0.00095   -0.00589    0.00645
  6 Pd   -0.00346   -0.00636    0.00259
  7 Pd    0.01211    0.00704   -0.02067
  8 Pd    0.00119    0.00469    0.01440
  9 Au    0.00035   -0.01594    0.01025
 10 Pd   -0.00412   -0.00752    0.00401
 11 Pd    0.02454   -0.01225   -0.01825
 12 Pd   -0.01044    0.00983    0.00620
 13 Pd    0.00374    0.00340   -0.02560
 14 Pd   -0.00196    0.02031   -0.00579
 15 Pd    0.00376    0.01046    0.04492
 16 Pd   -0.00302   -0.00106    0.03554
 17 Pd    0.00630    0.01011    0.02684
 18 Pd   -0.00080    0.00083   -0.02714
 19 Pd    0.00093    0.00382    0.00049
 20 Pd   -0.00535    0.02796    0.00515
 21 Pd    0.00183   -0.00478    0.02046
 22 Pd   -0.00493    0.00720    0.00554
 23 Au    0.01378    0.00193    0.02069
 24 Pd    0.00557   -0.00233   -0.00985
 25 Pd   -0.00951    0.00414    0.00246
 26 Pd    0.01046    0.00154   -0.00650
 27 Pd   -0.00384   -0.02096    0.00104
 28 Au   -0.00774   -0.01371   -0.02720
 29 Pd   -0.00058   -0.00041   -0.01410
 30 Pd    0.00541   -0.02275    0.01180
 31 Pd    0.00185   -0.00506   -0.02850
 32 Au   -0.00243    0.00192    0.02573
 33 Pd    0.00452    0.00145   -0.00722
 34 Pd    0.00862   -0.01409   -0.03700
 35 Pd    0.01495   -0.00691   -0.00734
 36 Pd   -0.00767   -0.00568   -0.00463
 37 Pd    0.01937   -0.01458    0.00007
 38 Pd   -0.00669   -0.00723   -0.00637
 39 Pd   -0.00589    0.00678   -0.00674
 40 Pd   -0.01729    0.00002   -0.02135
 41 Pd    0.00941    0.00138   -0.01979
 42 Pd    0.00402   -0.01154    0.02275
 43 Pd    0.00713    0.01316    0.04673
 44 Pd   -0.02019    0.00723   -0.00907
 45 Au   -0.00780   -0.00250   -0.02521
 46 Pd   -0.01059    0.02710   -0.03221
 47 Au   -0.00392    0.00850    0.00901
 48 Au    0.00286    0.00644   -0.00288
 49 Au   -0.00290    0.00127    0.01397
 50 Pd   -0.00362    0.00963    0.00600
 51 Pd   -0.00327   -0.00457    0.00056
 52 Pd    0.01802    0.01368    0.03672
 53 Pd    0.01443    0.01319    0.00231
 54 Au    0.00121    0.00744    0.01035
 55 Pd    0.00116    0.00310   -0.01916
 56 Pd   -0.00849   -0.00012    0.00812
 57 Pd   -0.01458   -0.00114    0.02645
 58 Au    0.00045    0.00462   -0.00282
 59 Pd    0.00093    0.00230   -0.00309
 60 Au    0.00821   -0.01348   -0.00733
 61 Pd   -0.01221    0.00301   -0.00911
 62 Pd   -0.01803   -0.02159    0.02465

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.316    56.316   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.764   277.764   1.1% |
Hamiltonian:                                33.065     0.171   0.0% |
 Atomic:                                     4.851     3.227   0.0% |
  XC Correction:                             1.624     1.624   0.0% |
 Calculate atomic Hamiltonians:             21.505    21.505   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 6.434     6.434   0.0% |
LCAO initialization:                       250.881     0.394   0.0% |
 LCAO eigensolver:                           8.774     0.003   0.0% |
  Calculate projections:                     0.149     0.149   0.0% |
  DenseAtomicCorrection:                     0.097     0.097   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.991     0.991   0.0% |
  Potential matrix:                          7.440     7.440   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             239.512   239.512   1.0% |
 Set positions (LCAO WFS):                   2.201     0.548   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.232     1.232   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.886     0.886   0.0% |
Redistribute:                                0.099     0.099   0.0% |
SCF-cycle:                               23864.856   314.453   1.3% ||
 Davidson:                               21177.670  3998.364  16.3% |------|
  Apply H:                                1781.088  1746.582   7.1% |--|
   HMM T:                                   34.507    34.507   0.1% |
  Subspace diag:                          3369.402     0.049   0.0% |
   calc_h_matrix:                         2379.196   647.297   2.6% ||
    Apply H:                              1731.899  1696.506   6.9% |--|
     HMM T:                                 35.393    35.393   0.1% |
   diagonalize:                             91.611    91.611   0.4% |
   rotate_psi:                             898.545   898.545   3.7% ||
  calc. matrices:                         7342.737  3862.286  15.7% |-----|
   Apply H:                               3480.452  3413.910  13.9% |-----|
    HMM T:                                  66.541    66.541   0.3% |
  diagonalize:                            3030.266  3030.266  12.3% |----|
  rotate_psi:                             1655.813  1655.813   6.7% |--|
 Density:                                 1531.840     0.011   0.0% |
  Atomic density matrices:                   4.152     4.152   0.0% |
  Mix:                                     634.864   634.864   2.6% ||
  Multipole moments:                         0.202     0.202   0.0% |
  Pseudo density:                          892.611   892.600   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              769.978     4.105   0.0% |
  Atomic:                                  112.482    73.976   0.3% |
   XC Correction:                           38.506    38.506   0.2% |
  Calculate atomic Hamiltonians:           495.539   495.539   2.0% ||
  Communicate:                               0.157     0.157   0.0% |
  Poisson:                                   2.089     2.089   0.0% |
  XC 3D grid:                              155.606   155.606   0.6% |
 Orthonormalize:                            70.915     0.004   0.0% |
  calc_s_matrix:                            12.552    12.552   0.1% |
  inverse-cholesky:                          1.697     1.697   0.0% |
  projections:                              39.307    39.307   0.2% |
  rotate_psi_s:                             17.354    17.354   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      89.937    89.937   0.4% |
-------------------------------------------------------------------
Total:                                             24573.806 100.0%

Memory usage: 2.03 GiB
Date: Mon Mar 27 19:07:50 2023
