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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 12:33:05 2023
Arch:   x86_64
Pid:    33130
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: 251.43 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     Pd     Pd     Pd               
                 Pd     Au    Pd     AAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PAu    Pd     Pd                 
                          Au     Au     Pd     Au           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       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 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    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 Au     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 Au    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 Au     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 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 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 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    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 Au     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 Au     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 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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 Au    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 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 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 Pd     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 12:41:16  -235.063877
iter:   2 12:44:16  -218.558937  -1.32  -1.20
iter:   3 12:47:20  -217.771579  -1.34  -1.27
iter:   4 12:50:27  -225.225308  -0.89  -1.30
iter:   5 12:53:33  -200.647570  -0.83  -1.37
iter:   6 12:56:39  -188.243910  -1.87  -1.74
iter:   7 12:59:45  -184.377107  -1.91  -1.80
iter:   8 13:02:52  -184.046890  -2.42  -1.83
iter:   9 13:05:58  -183.291021  -2.19  -1.91
iter:  10 13:09:04  -181.752674  -2.48  -2.00
iter:  11 13:12:16  -181.547243  -2.89  -2.13
iter:  12 13:15:36  -181.450528c -3.18  -2.19
iter:  13 13:18:40  -181.215294c -2.94  -2.24
iter:  14 13:21:46  -181.199394c -3.12  -2.34
iter:  15 13:24:51  -181.185041c -3.63  -2.42
iter:  16 13:27:59  -181.232868c -3.76  -2.45
iter:  17 13:31:07  -181.150159c -3.77  -2.46
iter:  18 13:34:16  -181.114693c -3.83  -2.57
iter:  19 13:37:23  -181.105438c -4.10  -2.65
iter:  20 13:40:32  -181.109180c -4.22  -2.73
iter:  21 13:43:40  -181.101415c -4.50  -2.81
iter:  22 13:46:48  -181.133255c -4.39  -2.88
iter:  23 13:49:51  -181.098064c -4.60  -2.87
iter:  24 13:53:02  -181.093843c -4.71  -3.06
iter:  25 13:56:13  -181.089546c -4.97  -3.21
iter:  26 13:59:26  -181.087690c -5.07  -3.30
iter:  27 14:02:29  -181.085913c -5.03  -3.41
iter:  28 14:05:36  -181.086264c -5.49  -3.44
iter:  29 14:08:43  -181.083836c -5.64  -3.48
iter:  30 14:11:49  -181.083230c -5.90  -3.58
iter:  31 14:14:54  -181.082432c -5.85  -3.71
iter:  32 14:18:00  -181.082337c -6.04  -3.80
iter:  33 14:21:06  -181.082118c -6.44  -3.91
iter:  34 14:24:12  -181.082398c -6.43  -3.94
iter:  35 14:27:18  -181.081955c -6.63  -3.92
iter:  36 14:30:24  -181.082071c -6.93  -4.07c
iter:  37 14:33:29  -181.081922c -6.88  -4.13c
iter:  38 14:36:36  -181.081966c -7.39  -4.20c
iter:  39 14:39:42  -181.081907c -7.53c -4.24c

Converged after 39 iterations.

Dipole moment: (-24.984786, 0.341107, 0.029200) |e|*Ang

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

Kinetic:       -295.402355
Potential:      +28.915664
External:        +0.000000
XC:             +91.638627
Entropy (-ST):   -3.469009
Local:           -4.499340
--------------------------
Free energy:   -182.816411
Extrapolated:  -181.081907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51411    1.47300
  0   470     -0.49671    1.40276
  0   471     -0.48166    1.33787
  0   472     -0.47116    1.29057

  1   469     -0.44993    1.19066
  1   470     -0.43492    1.11743
  1   471     -0.42669    1.07667
  1   472     -0.41343    1.01052


Fermi level: -0.41132

No gap

Forces in eV/Ang:
  0 Au   -0.19432    0.17399   -0.65664
  1 Pd   -0.01399    0.26469    0.06124
  2 Au    0.21393    0.00740   -0.48362
  3 Pd    0.06317    0.14491    0.07302
  4 Pd   -0.25531    0.15713    0.06426
  5 Pd   -0.15295    0.22618    0.20445
  6 Pd    0.00255    0.02518    0.01599
  7 Pd    0.17975    0.34362    0.09296
  8 Pd    0.30032    0.18993   -0.11176
  9 Pd    0.22941   -0.00942    0.00461
 10 Pd   -0.09436    0.25962    0.00550
 11 Pd   -0.30896    0.06822    0.17572
 12 Au   -0.09496   -0.00071    0.22250
 13 Pd    0.05178   -0.02453   -0.23233
 14 Pd   -0.07737   -0.00540   -0.20476
 15 Pd   -0.00454   -0.01745    0.10680
 16 Pd   -0.07847   -0.22301   -0.19179
 17 Pd   -0.02457   -0.01538    0.07706
 18 Pd    0.08859   -0.30388   -0.08827
 19 Pd    0.12074   -0.20023    0.04511
 20 Pd    0.00193   -0.02121    0.10974
 21 Au    0.08491   -0.26481   -0.01015
 22 Pd   -0.00076   -0.30223    0.09883
 23 Pd   -0.07446   -0.40798    0.25765
 24 Au    0.37549   -0.25770   -0.02649
 25 Pd    0.00380   -0.07531   -0.11905
 26 Pd   -0.01353   -0.01871   -0.06241
 27 Au   -0.00522    0.02180    0.39949
 28 Pd    0.00171   -0.03090   -0.07952
 29 Pd    0.08466    0.05679    0.09472
 30 Pd    0.01807   -0.06451   -0.05461
 31 Pd    0.02304    0.05470   -0.20882
 32 Pd   -0.09870    0.04490   -0.17683
 33 Pd   -0.05075    0.03570   -0.24378
 34 Pd    0.04799    0.07720   -0.07035
 35 Pd    0.16756    0.12352   -0.09219
 36 Pd    0.05236    0.19761    0.05691
 37 Au    0.10761    0.19795   -0.05159
 38 Au   -0.10740    0.21762    0.00235
 39 Pd   -0.11336    0.00692    0.23978
 40 Pd    0.06809    0.11864   -0.08045
 41 Au   -0.11184    0.39754   -0.20274
 42 Pd    0.00751    0.08937   -0.26288
 43 Au    0.08309   -0.01061    0.23998
 44 Pd    0.11923    0.09037    0.09167
 45 Pd    0.01959    0.00734   -0.02112
 46 Pd   -0.09876    0.07168    0.06905
 47 Pd    0.00148    0.11228   -0.00778
 48 Pd    0.00319   -0.17397   -0.06706
 49 Pd    0.03374   -0.00138    0.07090
 50 Pd    0.00159   -0.11455   -0.19277
 51 Au    0.10025   -0.23014    0.00571
 52 Pd   -0.01701   -0.31090    0.07345
 53 Au   -0.33268   -0.23305    0.03050
 54 Pd    0.00775    0.00769    0.07442
 55 Pd   -0.02597   -0.09954    0.04066
 56 Pd    0.09193   -0.04913    0.24210
 57 Pd    0.07223   -0.04206    0.00643
 58 Pd   -0.33628   -0.15790    0.10091
 59 Au   -0.12116   -0.10295    0.79062
 60 Pd   -0.03812    0.02441   -0.18482
 61 Pd   -0.01796   -0.00855   -0.02439
 62 Pd    0.02248   -0.03586   -0.08790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682840    0.017399    9.934336    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119637    2.483841   10.006124    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561194    0.000740    9.951638    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964882    2.471863   10.007302    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351798    3.292209   12.323258    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943270    0.841742   12.337277    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540055    3.279014   12.318432    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139011    0.853486   12.326129    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569832    1.657241   14.622489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981506    4.094678   14.634127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367893    1.664210   14.634215    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765197    4.102442   14.651237    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.205362    4.914673   16.972747    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801272    2.454919   16.927265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.950828    2.456832   16.930022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539346    4.912999   10.010680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950718    7.349815    9.980821    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374873    4.913206   10.007706    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804953    7.341729    9.991173    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.226932    8.171217   12.321344    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796287    5.731747   12.327806    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.385821    8.164759   12.315817    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958489    5.703645   12.326716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369883    6.512194   14.659430    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.833642    8.984594   14.631016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215238    6.545462   14.621761    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632269    9.008493   14.627424    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.376807    0.002180   16.990446    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633793    7.369026   16.942546    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548267    0.005679   16.959970    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797901    7.365665   16.945037    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379633    0.005470    9.979118    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.786224    2.461862    9.982317    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.859668    0.003570    9.975622    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288306    2.465092    9.992965    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719028    3.288848   12.307613    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288743    0.838885   12.322523    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.225619    3.296291   12.311673    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.785354    0.840886   12.317067    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203522    1.638940   14.657643    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640432    4.107484   14.625620    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.691088    1.678002   14.613391    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121787    4.104557   14.607377    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.548110    4.913683   16.974496    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132960    2.466409   16.959665    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704231    4.915478   16.948386    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273631    2.464540   16.957403    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215007    4.925972    9.999222    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633942    7.354719    9.993294    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.705646    4.914606   10.007090    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121195    7.360662    9.980723    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.549826    8.168226   12.317404    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119335    5.702778   12.324178    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.019119    8.167936   12.319882    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634398    5.734637   12.324275    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049790    6.543039   14.637731    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480344    9.005451   14.657875    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547024    6.548787   14.634309    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.924937    8.994574   14.643756    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.690156   -0.010295   17.029560    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954753    7.374558   16.932016    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862947   -0.000855   16.948058    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123284    7.368530   16.941707    ( 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 14:44:21  -188.996154  -1.50
iter:   2 14:47:38  -184.857837  -1.75  -1.92
iter:   3 14:50:55  -187.168461  -2.22  -2.10
iter:   4 14:54:13  -182.030593  -2.63  -1.94
iter:   5 14:57:31  -181.577451  -3.35  -2.39
iter:   6 15:00:49  -181.481597  -3.33  -2.60
iter:   7 15:04:05  -181.401878c -3.68  -2.67
iter:   8 15:07:17  -181.380399c -3.95  -2.84
iter:   9 15:10:26  -181.377999c -4.09  -2.96
iter:  10 15:13:33  -181.371521c -4.52  -3.03
iter:  11 15:16:36  -181.367390c -4.97  -3.10
iter:  12 15:19:42  -181.364464c -4.84  -3.19
iter:  13 15:22:48  -181.364056c -4.91  -3.31
iter:  14 15:25:53  -181.364348c -5.22  -3.42
iter:  15 15:29:00  -181.364467c -5.50  -3.51
iter:  16 15:32:05  -181.365411c -5.59  -3.58
iter:  17 15:35:09  -181.364688c -5.63  -3.44
iter:  18 15:38:15  -181.362791c -5.78  -3.60
iter:  19 15:41:17  -181.362575c -6.06  -3.81
iter:  20 15:44:26  -181.362410c -6.35  -3.90
iter:  21 15:47:30  -181.362312c -6.22  -3.93
iter:  22 15:50:36  -181.362466c -6.16  -4.03c
iter:  23 15:53:42  -181.362462c -6.36  -3.84
iter:  24 15:56:59  -181.362215c -6.95  -4.06c
iter:  25 16:00:23  -181.362284c -7.17  -4.23c
iter:  26 16:03:36  -181.362316c -7.30  -4.28c
iter:  27 16:06:53  -181.362385c -7.25  -4.33c
iter:  28 16:10:11  -181.362365c -7.33  -4.40c
iter:  29 16:13:28  -181.362527c -7.42c -4.35c

Converged after 29 iterations.

Dipole moment: (-26.299010, -0.189280, 0.028802) |e|*Ang

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

Kinetic:       -318.891384
Potential:      +49.878667
External:        +0.000000
XC:             +93.820144
Entropy (-ST):   -3.463875
Local:           -4.438017
--------------------------
Free energy:   -183.094464
Extrapolated:  -181.362527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51469    1.45337
  0   470     -0.49960    1.39144
  0   471     -0.48411    1.32396
  0   472     -0.47628    1.28846

  1   469     -0.45773    1.20136
  1   470     -0.44078    1.11884
  1   471     -0.43381    1.08432
  1   472     -0.41933    1.01214


Fermi level: -0.41690

No gap

Forces in eV/Ang:
  0 Au    0.02146   -0.00928   -0.22787
  1 Pd    0.02714    0.07915    0.01795
  2 Au   -0.00485   -0.01158   -0.16842
  3 Pd    0.01804    0.06762    0.05988
  4 Pd   -0.00489    0.06171   -0.01314
  5 Pd   -0.03724    0.01351   -0.04423
  6 Pd    0.02722    0.04568   -0.00373
  7 Pd    0.03828   -0.02489   -0.12515
  8 Pd   -0.00016    0.08830    0.03474
  9 Pd   -0.02130    0.04077    0.12311
 10 Pd    0.02224   -0.00849    0.04235
 11 Pd   -0.03506    0.02440    0.10699
 12 Au   -0.03729    0.01011    0.07960
 13 Pd   -0.01402   -0.01428   -0.09818
 14 Pd   -0.02230    0.00657   -0.09860
 15 Pd    0.00085    0.00113    0.06430
 16 Pd   -0.01018   -0.09544   -0.07973
 17 Pd    0.00483   -0.00855    0.05970
 18 Pd    0.01522   -0.06062   -0.03918
 19 Pd   -0.04397    0.00744   -0.17981
 20 Pd   -0.01201   -0.07171    0.07456
 21 Au    0.05023    0.06120   -0.09035
 22 Pd   -0.01463   -0.10532    0.04252
 23 Pd   -0.02668   -0.13253    0.17075
 24 Au   -0.16690    0.11828    0.10476
 25 Pd    0.01468   -0.17857    0.02155
 26 Pd    0.15946    0.05660    0.08189
 27 Au   -0.01617    0.01648    0.18689
 28 Pd   -0.00539   -0.01037   -0.09104
 29 Pd   -0.01133    0.04107    0.01896
 30 Pd    0.00799   -0.01985   -0.03666
 31 Pd    0.02533   -0.00225   -0.02047
 32 Pd   -0.03566    0.06124   -0.05941
 33 Pd   -0.05192   -0.00076   -0.04462
 34 Pd   -0.00966    0.07951   -0.04606
 35 Pd    0.02326    0.08739   -0.13188
 36 Pd    0.03701   -0.03418   -0.06474
 37 Au   -0.04640    0.05772    0.01232
 38 Au   -0.05104   -0.04445   -0.01379
 39 Pd   -0.07325    0.07246    0.02866
 40 Pd   -0.09446    0.10393    0.03323
 41 Au    0.05442   -0.15044    0.19381
 42 Pd    0.13899    0.07602    0.01497
 43 Au    0.04200   -0.00761    0.06545
 44 Pd    0.00770   -0.00160   -0.05341
 45 Pd    0.02058   -0.02625   -0.04636
 46 Pd    0.01189    0.02835    0.02455
 47 Pd    0.00673    0.02819   -0.00996
 48 Pd    0.01509   -0.08863   -0.08232
 49 Pd   -0.00498    0.02880    0.02667
 50 Pd   -0.01519   -0.04462   -0.02511
 51 Au   -0.10658   -0.02051   -0.12804
 52 Pd    0.00770   -0.02475   -0.00786
 53 Au    0.12092    0.04585   -0.05524
 54 Pd    0.00488   -0.06335   -0.00355
 55 Pd    0.02747   -0.02301    0.03548
 56 Pd   -0.11456    0.01555    0.01613
 57 Pd   -0.00513   -0.15086    0.01697
 58 Pd    0.13775    0.02471    0.05633
 59 Au    0.02536    0.03354    0.21428
 60 Pd   -0.02048   -0.00561   -0.07851
 61 Pd   -0.01096    0.00377    0.07443
 62 Pd    0.00211   -0.04197   -0.04821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681238    0.019973    9.894442    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122460    2.498464   10.009465    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.565112   -0.000434    9.922188    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968275    2.482658   10.015703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345896    3.302580   12.323095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935795    0.848024   12.336476    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543233    3.284785   12.318338    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147166    0.857817   12.313706    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576096    1.671350   14.624140    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983860    4.099160   14.648356    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368472    1.668666   14.639191    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754710    4.106669   14.667195    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.199096    4.915819   16.986539    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800746    2.452766   16.911135    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946649    2.457474   16.914420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539349    4.912764   10.020295    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947908    7.334194    9.967656    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374914    4.911903   10.016172    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808552    7.328412    9.984829    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224410    8.167882   12.301645    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794949    5.723071   12.338661    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.393363    8.166245   12.305234    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956794    5.685233   12.333664    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365262    6.488446   14.684422    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.822338    8.992781   14.642489    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217004    6.523387   14.621744    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.650291    9.014599   14.635518    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.374842    0.004528   17.020258    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633210    7.367190   16.930431    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548737    0.011582   16.964129    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799196    7.362036   16.939686    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383023    0.006356    9.972400    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.780066    2.469831    9.971797    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852646    0.004229    9.965399    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288201    2.475834    9.986206    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.725204    3.301464   12.290545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294087    0.839095   12.316282    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.222544    3.307057   12.312008    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.777248    0.840335   12.315533    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.192742    1.647403   14.665949    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.631012    4.121896   14.627752    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.694996    1.669048   14.631399    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137900    4.115154   14.603596    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554669    4.912587   16.987029    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136338    2.468116   16.955450    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707003    4.912618   16.942622    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272930    2.469295   16.961666    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215810    4.931558    9.997915    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635740    7.340905    9.982441    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.705780    4.917883   10.011636    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119484    7.353143    9.973809    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539688    8.161058   12.302824    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119864    5.693433   12.324812    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.026041    8.168324   12.314179    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635120    5.727525   12.325424    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052401    6.538315   14.642655    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469116    9.006208   14.664791    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547946    6.530589   14.636391    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.933716    8.994107   14.652333    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.690533   -0.008598   17.070697    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951605    7.374424   16.919137    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861312   -0.000601   16.956092    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123997    7.362962   16.934334    ( 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 16:18:11  -184.703218  -2.01
iter:   2 16:21:29  -192.298277  -1.93  -2.09
iter:   3 16:24:42  -182.233626  -2.35  -1.83
iter:   4 16:27:56  -181.611961  -3.29  -2.39
iter:   5 16:31:13  -181.476258  -3.75  -2.65
iter:   6 16:34:27  -181.448093c -4.12  -2.86
iter:   7 16:37:41  -181.436214c -4.35  -2.98
iter:   8 16:40:51  -181.427624c -4.26  -3.08
iter:   9 16:44:10  -181.425859c -4.73  -3.23
iter:  10 16:47:36  -181.424157c -5.28  -3.31
iter:  11 16:51:05  -181.423443c -5.32  -3.39
iter:  12 16:54:29  -181.424940c -5.37  -3.49
iter:  13 16:57:59  -181.422461c -5.37  -3.49
iter:  14 17:01:23  -181.422604c -6.10  -3.71
iter:  15 17:04:35  -181.422661c -6.19  -3.75
iter:  16 17:07:55  -181.422127c -6.22  -3.77
iter:  17 17:11:16  -181.421873c -6.07  -3.83
iter:  18 17:14:37  -181.422128c -6.36  -3.99
iter:  19 17:17:57  -181.421776c -6.62  -4.01c
iter:  20 17:21:15  -181.421871c -6.68  -4.19c
iter:  21 17:24:32  -181.421921c -7.00  -4.29c
iter:  22 17:27:54  -181.421837c -7.07  -4.27c
iter:  23 17:31:11  -181.421873c -7.42c -4.39c

Converged after 23 iterations.

Dipole moment: (-24.662228, -0.493885, 0.026193) |e|*Ang

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

Kinetic:       -323.604606
Potential:      +53.760023
External:        +0.000000
XC:             +94.643917
Entropy (-ST):   -3.460472
Local:           -4.490970
--------------------------
Free energy:   -183.152109
Extrapolated:  -181.421873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51597    1.44064
  0   470     -0.50313    1.38746
  0   471     -0.48701    1.31694
  0   472     -0.47945    1.28250

  1   469     -0.46183    1.19958
  1   470     -0.44718    1.12834
  1   471     -0.43756    1.08079
  1   472     -0.42341    1.01023


Fermi level: -0.42137

No gap

Forces in eV/Ang:
  0 Au    0.02443   -0.02913   -0.09659
  1 Pd    0.03039   -0.02016   -0.04216
  2 Au   -0.02336   -0.00110   -0.09020
  3 Pd   -0.00762   -0.00430    0.00937
  4 Pd    0.08194   -0.05412    0.04452
  5 Pd   -0.00159   -0.06153   -0.07091
  6 Pd    0.00999   -0.01577    0.03784
  7 Pd   -0.03721   -0.06427   -0.09264
  8 Pd   -0.07667   -0.02244   -0.01367
  9 Pd   -0.02769   -0.00629    0.10366
 10 Pd    0.01758   -0.06018   -0.01411
 11 Pd    0.01368   -0.02582    0.05983
 12 Au   -0.00636   -0.00709    0.08824
 13 Pd   -0.02677   -0.00206    0.03164
 14 Pd    0.01316    0.00596    0.01620
 15 Pd   -0.00173    0.02062   -0.00784
 16 Pd    0.02072   -0.01540   -0.01634
 17 Pd    0.02279    0.01626    0.01415
 18 Pd   -0.02393    0.01024   -0.04247
 19 Pd   -0.00661    0.04295   -0.03582
 20 Pd   -0.04023    0.02304    0.05778
 21 Au   -0.05436    0.03020   -0.04123
 22 Pd    0.01319    0.11175    0.04455
 23 Pd    0.01350    0.04081    0.04895
 24 Au   -0.01800    0.01434   -0.00030
 25 Pd   -0.03270    0.06016   -0.00668
 26 Pd   -0.01258    0.02088    0.01440
 27 Au    0.00053   -0.00374    0.12557
 28 Pd   -0.01070    0.00678   -0.05104
 29 Pd   -0.02781    0.00453    0.00068
 30 Pd    0.00275    0.01811   -0.00689
 31 Pd   -0.00567   -0.01211   -0.00231
 32 Pd    0.01000    0.03094   -0.00269
 33 Pd   -0.00890    0.00558   -0.00306
 34 Pd   -0.03238    0.02594   -0.02761
 35 Pd   -0.04721   -0.06909    0.07889
 36 Pd    0.01854   -0.02814   -0.04832
 37 Au   -0.04971   -0.10810    0.01959
 38 Au    0.02904    0.01659   -0.01462
 39 Pd    0.04186    0.01575   -0.08390
 40 Pd    0.01053   -0.07425    0.03437
 41 Au    0.00155   -0.01185    0.03236
 42 Pd    0.00024   -0.04370    0.05374
 43 Au    0.01225   -0.00351    0.08430
 44 Pd   -0.01738    0.00192   -0.02181
 45 Pd    0.01271   -0.03840   -0.02583
 46 Pd    0.02025    0.01906    0.01841
 47 Pd   -0.00361   -0.01451   -0.02547
 48 Pd    0.02984   -0.01265   -0.05844
 49 Pd   -0.00928    0.04444   -0.05585
 50 Pd   -0.02002   -0.02076   -0.03946
 51 Au    0.05088    0.01141    0.00576
 52 Pd   -0.00354    0.09254   -0.00496
 53 Au    0.01201    0.01502   -0.03982
 54 Pd    0.02154    0.04928   -0.01090
 55 Pd    0.02839    0.01574   -0.04235
 56 Pd    0.00149    0.00900   -0.01612
 57 Pd   -0.01024    0.02123   -0.04415
 58 Pd    0.05904    0.01123   -0.04105
 59 Au    0.02042    0.01719    0.12977
 60 Pd   -0.00519    0.01520    0.00495
 61 Pd   -0.00069   -0.00379    0.04800
 62 Pd   -0.00173   -0.01311   -0.01136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682876    0.017995    9.871320    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126501    2.500865   10.005857    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564251   -0.000831    9.903029    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968512    2.485431   10.019136    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352599    3.299767   12.328204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.933189    0.843580   12.329110    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545160    3.284597   12.322560    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.145737    0.852970   12.300585    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570222    1.673114   14.622668    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982173    4.099577   14.663491    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370247    1.664018   14.638918    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.752497    4.105120   14.678496    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196468    4.915324   17.000593    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797821    2.451905   16.909730    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946777    2.458280   16.911534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539143    4.914929   10.022246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949219    7.327739    9.961832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377366    4.913319   10.020164    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.807121    7.325114    9.978204    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223443    8.171109   12.292797    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790157    5.723335   12.348208    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389557    8.169071   12.297928    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957819    5.691884   12.340711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365325    6.485515   14.697104    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.818730    8.995587   14.645296    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213845    6.524156   14.620596    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.653456    9.018408   14.638970    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.374381    0.004788   17.043141    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631882    7.367367   16.921412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546064    0.013785   16.965589    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799893    7.362897   16.937370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383339    0.005426    9.969719    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779265    2.475447    9.968211    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849693    0.005138    9.961622    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284749    2.481715    9.981181    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.722120    3.297452   12.294612    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.297684    0.836702   12.309527    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216617    3.298504   12.314089    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.778030    0.842772   12.313530    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194241    1.651334   14.659590    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630004    4.117755   14.631830    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.695786    1.666797   14.638897    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142068    4.113323   14.607691    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.557984    4.911883   17.000386    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135681    2.469071   16.952269    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709186    4.907658   16.938216    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274659    2.472864   16.965029    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215621    4.931759    9.994733    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639516    7.335384    9.972967    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704900    4.923639   10.006850    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116835    7.348533    9.967016    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.543075    8.159709   12.299757    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119549    5.700243   12.324674    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.028011    8.169296   12.308414    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637717    5.731194   12.324762    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056124    6.538514   14.639359    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466724    9.007232   14.665594    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547293    6.528149   14.632054    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.941358    8.994696   14.650319    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.692480   -0.006610   17.098267    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950096    7.376157   16.915768    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860757   -0.000985   16.963379    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124063    7.359966   16.930894    ( 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 17:35:49  -181.703285  -2.79
iter:   2 17:38:56  -181.521155  -3.16  -2.59
iter:   3 17:42:06  -181.462126c -4.04  -2.93
iter:   4 17:45:13  -181.471592c -4.49  -3.08
iter:   5 17:48:22  -181.450257c -4.80  -3.04
iter:   6 17:51:28  -181.447147c -4.97  -3.31
iter:   7 17:54:42  -181.446426c -5.11  -3.47
iter:   8 17:57:49  -181.446094c -5.49  -3.60
iter:   9 18:01:00  -181.445983c -5.92  -3.67
iter:  10 18:04:06  -181.448757c -5.69  -3.73
iter:  11 18:07:10  -181.446208c -5.82  -3.57
iter:  12 18:10:25  -181.445777c -6.16  -3.79
iter:  13 18:13:37  -181.445747c -6.59  -4.03c
iter:  14 18:16:49  -181.445692c -6.90  -4.09c
iter:  15 18:19:59  -181.445538c -6.81  -4.15c
iter:  16 18:23:06  -181.445702c -6.71  -4.25c
iter:  17 18:26:19  -181.445496c -6.93  -4.17c
iter:  18 18:29:29  -181.445468c -7.07  -4.22c
iter:  19 18:32:33  -181.445463c -7.53c -4.47c

Converged after 19 iterations.

Dipole moment: (-24.932550, -0.582506, 0.024401) |e|*Ang

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

Kinetic:       -327.785871
Potential:      +57.229652
External:        +0.000000
XC:             +95.346413
Entropy (-ST):   -3.454153
Local:           -4.508581
--------------------------
Free energy:   -183.172539
Extrapolated:  -181.445463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51745    1.43396
  0   470     -0.50644    1.38823
  0   471     -0.48997    1.31614
  0   472     -0.48019    1.27150

  1   469     -0.46378    1.19395
  1   470     -0.44974    1.12556
  1   471     -0.44006    1.07765
  1   472     -0.42679    1.01147


Fermi level: -0.42450

No gap

Forces in eV/Ang:
  0 Au   -0.00842   -0.00715   -0.04104
  1 Pd   -0.00388   -0.02312   -0.01895
  2 Au   -0.00712   -0.01287   -0.04629
  3 Pd   -0.00547   -0.01477    0.00500
  4 Pd    0.00343   -0.02490    0.05722
  5 Pd   -0.00250   -0.05312   -0.04799
  6 Pd    0.00502    0.00019    0.03078
  7 Pd   -0.04553   -0.05173   -0.05989
  8 Pd   -0.03765   -0.06873   -0.04561
  9 Pd   -0.01138   -0.01607    0.02642
 10 Pd   -0.01618   -0.07766   -0.00012
 11 Pd    0.03834   -0.01271    0.03059
 12 Au    0.01981    0.00682    0.03955
 13 Pd   -0.00751   -0.01925    0.05176
 14 Pd    0.01796   -0.02190    0.04619
 15 Pd    0.00493    0.00337    0.00316
 16 Pd    0.00955    0.02664   -0.01571
 17 Pd    0.00868    0.00741    0.02228
 18 Pd   -0.00970    0.02603   -0.01842
 19 Pd   -0.00948    0.03390   -0.01143
 20 Pd    0.00400    0.03232    0.02132
 21 Au    0.00449    0.02275   -0.02323
 22 Pd    0.02710    0.04339    0.03197
 23 Pd    0.01286    0.07360   -0.01240
 24 Au    0.00195    0.00784   -0.04164
 25 Pd    0.00011    0.06061   -0.00862
 26 Pd   -0.03873    0.01751   -0.01301
 27 Au    0.00211   -0.01590    0.04479
 28 Pd   -0.00196   -0.00180   -0.02759
 29 Pd   -0.00855   -0.00205   -0.00190
 30 Pd    0.00656    0.02952    0.02296
 31 Pd   -0.01044   -0.00112   -0.00806
 32 Pd    0.00914    0.00041   -0.00748
 33 Pd    0.01630   -0.00132    0.00788
 34 Pd   -0.00039   -0.00892   -0.00071
 35 Pd   -0.03100   -0.04252    0.05154
 36 Pd    0.02665   -0.02330   -0.05631
 37 Au    0.02204    0.01270   -0.00181
 38 Au    0.02109   -0.05558   -0.02366
 39 Pd    0.06014   -0.05520   -0.02331
 40 Pd   -0.00178   -0.03428    0.00857
 41 Au   -0.01579   -0.03848   -0.01878
 42 Pd   -0.02634   -0.02722    0.02312
 43 Au   -0.00905    0.02169    0.05736
 44 Pd   -0.00597   -0.00201    0.02203
 45 Pd    0.00021   -0.00391   -0.00889
 46 Pd   -0.00576   -0.01122    0.01772
 47 Pd   -0.00489   -0.01828    0.02187
 48 Pd   -0.00803    0.03262   -0.03800
 49 Pd   -0.00184   -0.01423   -0.02705
 50 Pd    0.01330    0.01990   -0.03572
 51 Au    0.01342    0.06017    0.00029
 52 Pd   -0.00886    0.01994   -0.01274
 53 Au   -0.00663    0.03520   -0.01380
 54 Pd   -0.03015   -0.00515   -0.00351
 55 Pd   -0.00833    0.01233   -0.04932
 56 Pd    0.03876    0.02993    0.00014
 57 Pd   -0.00488    0.05066    0.00705
 58 Pd    0.01049    0.03657   -0.00464
 59 Au   -0.00594    0.00404    0.05243
 60 Pd   -0.01266    0.03374    0.02612
 61 Pd    0.01223    0.00511   -0.01047
 62 Pd   -0.00502   -0.00182   -0.00469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682285    0.016294    9.850489    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128094    2.500213   10.001855    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563199   -0.003026    9.884388    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968201    2.485757   10.022379    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355515    3.296056   12.338768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.930830    0.834509   12.318632    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547135    3.285223   12.328913    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139370    0.843630   12.284449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562722    1.665516   14.615625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979936    4.097971   14.675833    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368805    1.651050   14.639375    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755965    4.103053   14.689852    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197462    4.916232   17.014204    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795329    2.448471   16.914798    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948981    2.455535   16.915178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539769    4.916371   10.024687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950895    7.326945    9.955440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379745    4.914883   10.026178    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805459    7.325962    9.971831    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221270    8.177180   12.284775    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788428    5.727120   12.356845    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389369    8.173952   12.290003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962017    5.699108   12.349311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366703    6.492242   14.703875    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.815858    8.999092   14.641892    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212655    6.530697   14.618882    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651417    9.023407   14.639630    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.374247    0.002864   17.063319    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630930    7.366978   16.911933    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543638    0.015159   16.966423    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801307    7.367171   16.939053    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382359    0.004927    9.966635    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779542    2.478963    9.964332    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849920    0.005415    9.959959    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283109    2.484311    9.978045    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.716891    3.290928   12.301922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303792    0.832172   12.297530    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216743    3.297715   12.314823    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.780525    0.835612   12.309005    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202418    1.646082   14.654232    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628127    4.112589   14.635201    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.694368    1.658925   14.641791    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142042    4.109774   14.612560    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558905    4.914595   17.016114    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134868    2.469370   16.953496    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710520    4.904518   16.934264    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274558    2.473371   16.969594    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214922    4.929809    9.996333    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640257    7.336072    9.961916    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704239    4.924546   10.001282    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117375    7.348509    9.958033    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.545279    8.167103   12.296667    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118191    5.705221   12.322801    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.028919    8.175009   12.303121    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634580    5.731233   12.324057    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056910    6.539876   14.631279    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469894    9.012158   14.666692    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546367    6.532254   14.631382    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.947528    9.000298   14.649724    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.692592   -0.004878   17.122836    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947217    7.381815   16.916593    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862098   -0.000379   16.966103    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123438    7.357704   16.927823    ( 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 18:37:11  -181.873466  -2.68
iter:   2 18:40:26  -181.815713  -2.90  -2.50
iter:   3 18:43:39  -181.920860c -3.38  -2.61
iter:   4 18:46:48  -181.473254c -3.88  -2.46
iter:   5 18:50:00  -181.466804c -4.79  -3.12
iter:   6 18:53:12  -181.462908c -4.66  -3.25
iter:   7 18:56:23  -181.461445c -5.09  -3.40
iter:   8 18:59:34  -181.461250c -5.31  -3.51
iter:   9 19:02:47  -181.461393c -5.80  -3.61
iter:  10 19:05:59  -181.461664c -5.75  -3.63
iter:  11 19:09:11  -181.461019c -5.72  -3.59
iter:  12 19:12:21  -181.460514c -6.06  -3.80
iter:  13 19:15:33  -181.460367c -6.42  -3.94
iter:  14 19:18:48  -181.460316c -6.64  -3.99
iter:  15 19:22:01  -181.460444c -6.40  -4.07c
iter:  16 19:25:12  -181.460140c -6.58  -4.03c
iter:  17 19:28:23  -181.460111c -6.87  -4.05c
iter:  18 19:31:33  -181.460037c -7.04  -4.34c
iter:  19 19:34:47  -181.460022c -7.33  -4.45c
iter:  20 19:38:04  -181.460028c -7.40  -4.51c
iter:  21 19:41:19  -181.460046c -7.46c -4.58c

Converged after 21 iterations.

Dipole moment: (-25.585736, -0.645631, 0.021517) |e|*Ang

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

Kinetic:       -330.874669
Potential:      +59.715049
External:        +0.000000
XC:             +95.944369
Entropy (-ST):   -3.448291
Local:           -4.520650
--------------------------
Free energy:   -183.184192
Extrapolated:  -181.460046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51926    1.43070
  0   470     -0.51039    1.39390
  0   471     -0.49334    1.31956
  0   472     -0.48040    1.26032

  1   469     -0.46508    1.18763
  1   470     -0.45125    1.12013
  1   471     -0.44221    1.07537
  1   472     -0.42998    1.01438


Fermi level: -0.42711

No gap

Forces in eV/Ang:
  0 Au   -0.01021    0.00155   -0.03563
  1 Pd   -0.01713   -0.01332    0.00342
  2 Au   -0.00544   -0.00685   -0.03661
  3 Pd    0.00044   -0.01085    0.01186
  4 Pd   -0.00970   -0.01766    0.04096
  5 Pd   -0.00868    0.00340   -0.02075
  6 Pd   -0.01146   -0.00200    0.00481
  7 Pd   -0.01032    0.00587   -0.03026
  8 Pd    0.00506   -0.03568   -0.02566
  9 Pd    0.01613   -0.01144    0.00577
 10 Pd   -0.00869   -0.01647    0.01393
 11 Pd    0.01330   -0.01426    0.01083
 12 Au    0.01512    0.00786   -0.01084
 13 Pd    0.01429   -0.02136    0.02831
 14 Pd   -0.00286   -0.02603    0.02682
 15 Pd    0.00998   -0.00056    0.02751
 16 Pd   -0.00167    0.03254    0.00152
 17 Pd   -0.00300   -0.00157    0.04614
 18 Pd    0.00413    0.01654   -0.01276
 19 Pd    0.01315   -0.00686   -0.01507
 20 Pd    0.01431    0.01747   -0.00734
 21 Au    0.00331   -0.01700   -0.01525
 22 Pd    0.00862    0.00369    0.01212
 23 Pd    0.00306    0.04033   -0.03081
 24 Au    0.01002   -0.01409   -0.01722
 25 Pd    0.01278    0.02258    0.01305
 26 Pd   -0.02135   -0.01043   -0.02167
 27 Au    0.00292   -0.02670   -0.01532
 28 Pd    0.01200   -0.00071   -0.00217
 29 Pd    0.00013   -0.00079   -0.00557
 30 Pd    0.00237    0.02804    0.02468
 31 Pd   -0.00623    0.00440   -0.03272
 32 Pd    0.00302   -0.01941    0.02513
 33 Pd    0.01696    0.00065   -0.02469
 34 Pd    0.01567   -0.02092   -0.00004
 35 Pd    0.02252    0.00322    0.00028
 36 Pd    0.00006    0.01374   -0.03143
 37 Au   -0.00996   -0.00567    0.00308
 38 Au    0.01530    0.03519   -0.01432
 39 Pd    0.00462   -0.03037    0.00099
 40 Pd   -0.00907    0.00295    0.01615
 41 Au    0.00277   -0.00564   -0.02135
 42 Pd   -0.02153   -0.00432    0.01093
 43 Au   -0.00704    0.00982    0.00293
 44 Pd    0.00851   -0.00600    0.02159
 45 Pd   -0.00652    0.01523   -0.00367
 46 Pd   -0.01674   -0.02015    0.01258
 47 Pd   -0.00537    0.00768    0.02831
 48 Pd   -0.01275    0.02788   -0.00603
 49 Pd    0.00091   -0.02546    0.01365
 50 Pd    0.01462    0.02709   -0.00575
 51 Au    0.00840   -0.00740   -0.00194
 52 Pd   -0.00407   -0.01296   -0.01597
 53 Au   -0.02778   -0.03131   -0.00911
 54 Pd   -0.01451    0.01718   -0.02160
 55 Pd   -0.01851    0.00994   -0.03680
 56 Pd    0.02038    0.00412    0.01847
 57 Pd    0.00290    0.03200    0.02588
 58 Pd   -0.01438    0.00209    0.00235
 59 Au   -0.00141    0.00096   -0.00544
 60 Pd   -0.00465    0.02426    0.03538
 61 Pd    0.00245    0.01302   -0.01338
 62 Pd   -0.01621    0.01373   -0.00121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681389    0.015559    9.837927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126967    2.498591   10.000795    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.561852   -0.004515    9.872730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968187    2.484855   10.025217    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356243    3.292503   12.347088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.928887    0.831901   12.312076    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546496    3.285185   12.331604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136220    0.840959   12.274440    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560363    1.659435   14.610722    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980861    4.096322   14.681989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367793    1.644863   14.641322    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.758458    4.100512   14.695608    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.199260    4.917403   17.018002    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796029    2.444814   16.919419    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949197    2.451719   16.919026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541163    4.916976   10.029078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951340    7.329986    9.953307    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380324    4.915252   10.034100    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805315    7.328011    9.967756    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222011    8.178487   12.279141    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789115    5.730104   12.359393    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389234    8.173862   12.284907    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964216    5.702334   12.353889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367448    6.498695   14.703524    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.814995    8.999191   14.639619    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213580    6.534830   14.620178    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649131    9.023994   14.637834    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.374482   -0.000927   17.069439    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632021    7.366832   16.907969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542557    0.015740   16.966054    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802043    7.371895   16.942224    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381421    0.005159    9.961576    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779903    2.478247    9.966150    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851627    0.005645    9.956078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284128    2.483232    9.976541    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717918    3.289299   12.304028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305800    0.832153   12.289475    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214400    3.295497   12.315785    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.783167    0.838324   12.305785    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205103    1.641730   14.651953    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626038    4.111282   14.638826    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.694788    1.655097   14.641629    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.140271    4.108218   14.616063    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558713    4.916379   17.022003    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135531    2.468696   16.955810    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710352    4.904916   16.932129    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272815    2.471431   16.972735    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214063    4.930284    9.999836    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639390    7.338964    9.957031    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704015    4.922431   10.000994    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118937    7.351307    9.954376    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.546931    8.167964   12.294889    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117350    5.706055   12.320194    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.026646    8.172954   12.299693    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632366    5.733760   12.320949    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055387    6.541553   14.624265    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472461    9.014104   14.669149    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546316    6.536581   14.633928    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949065    9.002248   14.649621    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.692941   -0.003838   17.131501    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945720    7.386439   16.920817    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862641    0.001385   16.966327    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121219    7.358413   16.926428    ( 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 19:45:59  -181.589756  -3.14
iter:   2 19:49:14  -181.536440  -3.41  -2.75
iter:   3 19:52:26  -181.490234c -4.17  -2.98
iter:   4 19:55:38  -181.473140c -4.69  -3.04
iter:   5 19:58:50  -181.466521c -5.16  -3.27
iter:   6 20:02:00  -181.465142c -5.24  -3.50
iter:   7 20:05:07  -181.464424c -5.38  -3.62
iter:   8 20:08:21  -181.464373c -5.84  -3.76
iter:   9 20:11:44  -181.464146c -6.23  -3.83
iter:  10 20:14:56  -181.466133c -5.99  -3.87
iter:  11 20:18:03  -181.464228c -6.01  -3.65
iter:  12 20:21:14  -181.464173c -6.47  -4.04c
iter:  13 20:24:24  -181.464149c -6.85  -4.16c
iter:  14 20:27:32  -181.464195c -7.06  -4.21c
iter:  15 20:30:40  -181.464066c -6.92  -4.29c
iter:  16 20:33:48  -181.464323c -6.94  -4.36c
iter:  17 20:36:57  -181.464107c -7.24  -4.21c
iter:  18 20:40:05  -181.464101c -7.51c -4.54c

Converged after 18 iterations.

Dipole moment: (-25.717343, -0.519353, 0.020362) |e|*Ang

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

Kinetic:       -332.633511
Potential:      +61.187941
External:        +0.000000
XC:             +96.227766
Entropy (-ST):   -3.446197
Local:           -4.523199
--------------------------
Free energy:   -183.187200
Extrapolated:  -181.464101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52060    1.43132
  0   470     -0.51235    1.39716
  0   471     -0.49541    1.32352
  0   472     -0.48033    1.25446

  1   469     -0.46567    1.18473
  1   470     -0.45179    1.11692
  1   471     -0.44300    1.07337
  1   472     -0.43140    1.01550


Fermi level: -0.42830

No gap

Forces in eV/Ang:
  0 Au   -0.00242    0.00287   -0.01924
  1 Pd   -0.00598   -0.00154    0.00356
  2 Au   -0.00371    0.00890   -0.01750
  3 Pd   -0.00072    0.00147    0.00790
  4 Pd   -0.03395    0.01384    0.02717
  5 Pd    0.00215    0.01075   -0.00381
  6 Pd   -0.00503    0.00681    0.00772
  7 Pd    0.00694    0.00957   -0.00917
  8 Pd    0.02282    0.00586   -0.00496
  9 Pd    0.01056    0.00255   -0.00323
 10 Pd   -0.00681    0.00794    0.02004
 11 Pd   -0.00548    0.00776   -0.00023
 12 Au    0.00270    0.00753   -0.02246
 13 Pd    0.01105   -0.01467    0.00711
 14 Pd   -0.00901   -0.02048    0.00417
 15 Pd    0.01079   -0.00237    0.02192
 16 Pd   -0.00411    0.01056    0.00025
 17 Pd   -0.00973   -0.00877    0.03827
 18 Pd    0.00193    0.00239   -0.00919
 19 Pd   -0.00368   -0.00544   -0.00708
 20 Pd    0.01830   -0.00759    0.00168
 21 Au    0.01138   -0.00173   -0.00593
 22 Pd   -0.01052   -0.03321    0.01643
 23 Pd    0.00112    0.00076   -0.02091
 24 Au    0.00543   -0.01831   -0.01642
 25 Pd    0.00262   -0.01182    0.01015
 26 Pd    0.00359   -0.01531   -0.02553
 27 Au   -0.00500   -0.01442   -0.03450
 28 Pd    0.01153   -0.00039    0.01540
 29 Pd    0.00776   -0.00534   -0.00934
 30 Pd    0.00100    0.01604    0.01421
 31 Pd   -0.00081    0.00702   -0.01750
 32 Pd   -0.00504   -0.00494    0.01128
 33 Pd    0.00703    0.00157   -0.02584
 34 Pd    0.01119   -0.00673    0.00225
 35 Pd    0.00965    0.03022   -0.00079
 36 Pd    0.00278    0.01088   -0.00557
 37 Au    0.02506    0.03660    0.01317
 38 Au   -0.02095   -0.02653    0.00318
 39 Pd   -0.01030   -0.00324    0.01574
 40 Pd   -0.00327    0.01119   -0.01210
 41 Au    0.00217    0.01940   -0.01669
 42 Pd   -0.00189    0.01421   -0.00327
 43 Au   -0.00469    0.00168   -0.02623
 44 Pd    0.00646   -0.00086    0.00598
 45 Pd   -0.00266    0.01740    0.00026
 46 Pd   -0.00387   -0.01190   -0.00213
 47 Pd   -0.00355    0.00484    0.02033
 48 Pd   -0.00323    0.00754   -0.00419
 49 Pd    0.00343   -0.01146    0.01926
 50 Pd    0.00670    0.00858    0.00596
 51 Au   -0.02408   -0.00629    0.01051
 52 Pd    0.00897   -0.02427    0.00804
 53 Au    0.01743    0.01131   -0.00121
 54 Pd   -0.01234   -0.02527   -0.00541
 55 Pd   -0.00443   -0.00567   -0.01195
 56 Pd   -0.00835   -0.00945   -0.01776
 57 Pd    0.00010   -0.00811    0.01965
 58 Pd   -0.01426   -0.01318   -0.00191
 59 Au    0.00010    0.00200   -0.02994
 60 Pd    0.00182    0.01193    0.02319
 61 Pd    0.00123    0.00440   -0.00650
 62 Pd   -0.01382    0.00523    0.00304

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.843    54.842   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    314.541   314.541   1.1% |
Hamiltonian:                                38.895     0.139   0.0% |
 Atomic:                                     8.134     6.380   0.0% |
  XC Correction:                             1.754     1.754   0.0% |
 Calculate atomic Hamiltonians:             23.558    23.558   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.931     6.931   0.0% |
LCAO initialization:                       280.979     0.423   0.0% |
 LCAO eigensolver:                          12.361     0.003   0.0% |
  Calculate projections:                     0.206     0.206   0.0% |
  DenseAtomicCorrection:                     0.176     0.176   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           2.295     2.295   0.0% |
  Potential matrix:                          9.560     9.560   0.0% |
  Sum over cells:                            0.105     0.105   0.0% |
 LCAO to grid:                             265.378   265.378   0.9% |
 Set positions (LCAO WFS):                   2.817     0.671   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.544     1.544   0.0% |
  ST tci:                                    0.487     0.487   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.882     0.882   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               28469.600  1416.657   4.8% |-|
 Davidson:                               24390.467  5379.771  18.4% |------|
  Apply H:                                1683.252  1652.830   5.6% |-|
   HMM T:                                   30.422    30.422   0.1% |
  Subspace diag:                          3798.460     0.047   0.0% |
   calc_h_matrix:                         2469.760   765.045   2.6% ||
    Apply H:                              1704.716  1672.691   5.7% |-|
     HMM T:                                 32.025    32.025   0.1% |
   diagonalize:                             72.637    72.637   0.2% |
   rotate_psi:                            1256.016  1256.016   4.3% |-|
  calc. matrices:                         8354.441  4993.899  17.1% |------|
   Apply H:                               3360.543  3298.471  11.3% |----|
    HMM T:                                  62.072    62.072   0.2% |
  diagonalize:                            2422.228  2422.228   8.3% |--|
  rotate_psi:                             2752.315  2752.315   9.4% |---|
 Density:                                 1651.652     0.010   0.0% |
  Atomic density matrices:                   3.528     3.528   0.0% |
  Mix:                                     617.651   617.651   2.1% ||
  Multipole moments:                         0.210     0.210   0.0% |
  Pseudo density:                         1030.253  1030.243   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              916.788     3.241   0.0% |
  Atomic:                                  192.581   150.288   0.5% |
   XC Correction:                           42.293    42.293   0.1% |
  Calculate atomic Hamiltonians:           553.449   553.449   1.9% ||
  Communicate:                               1.693     1.693   0.0% |
  Poisson:                                   2.306     2.306   0.0% |
  XC 3D grid:                              163.519   163.519   0.6% |
 Orthonormalize:                            94.035     0.003   0.0% |
  calc_s_matrix:                            15.506    15.506   0.1% |
  inverse-cholesky:                          1.216     1.216   0.0% |
  projections:                              51.403    51.403   0.2% |
  rotate_psi_s:                             25.906    25.906   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     114.325   114.325   0.4% |
-------------------------------------------------------------------
Total:                                             29274.136 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 20:40:59 2023
