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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 13:00:21 2023
Arch:   x86_64
Pid:    7400
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.45 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:06:57  -238.048831
iter:   2 13:09:20  -220.935816  -1.34  -1.20
iter:   3 13:11:42  -214.510408  -1.17  -1.27
iter:   4 13:14:07  -225.223048  -0.84  -1.34
iter:   5 13:16:35  -198.981713  -1.11  -1.43
iter:   6 13:18:59  -189.473267  -1.98  -1.76
iter:   7 13:21:15  -186.471365  -2.18  -1.82
iter:   8 13:23:34  -185.475732  -2.33  -1.87
iter:   9 13:26:08  -184.692152  -2.27  -1.98
iter:  10 13:28:30  -186.049932  -2.65  -2.09
iter:  11 13:31:03  -184.730906  -2.96  -2.06
iter:  12 13:33:33  -184.329628  -3.10  -2.20
iter:  13 13:36:03  -184.252505  -3.29  -2.31
iter:  14 13:38:39  -184.125677c -3.22  -2.44
iter:  15 13:41:00  -184.092733c -3.68  -2.56
iter:  16 13:43:23  -184.184117c -3.80  -2.69
iter:  17 13:45:47  -184.135629c -3.89  -2.63
iter:  18 13:48:13  -184.028823c -3.83  -2.67
iter:  19 13:50:40  -184.024204c -4.03  -3.04
iter:  20 13:53:07  -184.019958c -4.99  -3.20
iter:  21 13:55:31  -184.019415c -5.13  -3.27
iter:  22 13:57:57  -184.022254c -4.88  -3.34
iter:  23 14:00:25  -184.042370c -4.85  -3.36
iter:  24 14:02:51  -184.018353c -5.06  -3.07
iter:  25 14:05:09  -184.018379c -5.93  -3.59
iter:  26 14:08:01  -184.018171c -5.66  -3.64
iter:  27 14:10:24  -184.018407c -6.40  -3.79
iter:  28 14:12:50  -184.018491c -6.37  -3.84
iter:  29 14:15:13  -184.018103c -5.97  -3.95
iter:  30 14:17:35  -184.018309c -6.37  -4.30c
iter:  31 14:20:01  -184.018121c -6.89  -4.08c
iter:  32 14:22:35  -184.018067c -7.40  -4.46c
iter:  33 14:25:08  -184.018097c -7.32  -4.60c
iter:  34 14:27:40  -184.018055c -7.76c -4.74c

Converged after 34 iterations.

Dipole moment: (-28.550261, -1.667685, -0.007599) |e|*Ang

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

Kinetic:       -296.492518
Potential:      +30.734933
External:        +0.000000
XC:             +87.735677
Entropy (-ST):   -3.419612
Local:           -4.286341
--------------------------
Free energy:   -185.727862
Extrapolated:  -184.018055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42709    1.42055
  0   476     -0.41912    1.38719
  0   477     -0.39413    1.27617
  0   478     -0.37588    1.18997

  1   475     -0.35379    1.08165
  1   476     -0.34419    1.03386
  1   477     -0.33161    0.97099
  1   478     -0.31564    0.89153


Fermi level: -0.33742

No gap

Forces in eV/Ang:
  0 Pd   -0.07596   -0.05048   -0.02398
  1 Pd   -0.00119    0.08878   -0.03312
  2 Pd    0.09920   -0.06736   -0.02237
  3 Pd   -0.06129   -0.04848   -0.04707
  4 Au   -0.02094   -0.42695   -0.03085
  5 Pd    0.17045   -0.17578   -0.12566
  6 Pd   -0.08447   -0.06777   -0.12090
  7 Au   -0.10917   -0.06313   -0.20475
  8 Au    0.09875    0.06258    0.21518
  9 Pd   -0.22446   -0.14093    0.11501
 10 Pd   -0.12029   -0.17688   -0.10012
 11 Pd    0.07591   -0.09419   -0.18893
 12 Au    0.23273    0.02151    0.49351
 13 Au   -0.12561   -0.28625    0.63866
 14 Au   -0.31067    0.02545    0.63402
 15 Pd   -0.12651   -0.09850    0.06618
 16 Pd   -0.02604   -0.07757   -0.18367
 17 Pd    0.01324    0.12368   -0.06979
 18 Pd   -0.13493    0.00744   -0.33596
 19 Pd   -0.07211    0.21388   -0.11433
 20 Pd    0.10066    0.17095    0.03325
 21 Au    0.08353    0.22586    0.00603
 22 Pd   -0.09759    0.27282   -0.09376
 23 Au   -0.24880    0.13380   -0.21996
 24 Au   -0.03080    0.37124    0.19715
 25 Pd   -0.02009   -0.06397    0.06476
 26 Pd    0.09157    0.19236   -0.08073
 27 Pd    0.11201   -0.02767   -0.21431
 28 Pd    0.00829   -0.04347   -0.03596
 29 Au    0.09080    0.17732    0.44387
 30 Pd   -0.07531    0.02740    0.03899
 31 Pd   -0.05878    0.28482    0.10086
 32 Pd   -0.00689   -0.05041    0.08319
 33 Pd    0.01992   -0.19121   -0.06300
 34 Pd    0.00175   -0.00226    0.12357
 35 Pd    0.04727   -0.12417    0.05709
 36 Pd   -0.06053   -0.13738    0.03381
 37 Pd   -0.10217   -0.05830   -0.09968
 38 Pd    0.17799   -0.35627    0.06084
 39 Pd    0.00750   -0.18812   -0.08893
 40 Au    0.17314   -0.12477   -0.21587
 41 Pd    0.23428   -0.04746   -0.07056
 42 Pd   -0.08522    0.05437    0.07090
 43 Pd   -0.09158    0.06903    0.12255
 44 Pd   -0.17250    0.03310   -0.08826
 45 Pd   -0.09259    0.02917    0.01486
 46 Pd    0.20810   -0.12142   -0.07832
 47 Pd    0.28537   -0.08374    0.08023
 48 Au    0.01966   -0.12963   -0.82659
 49 Pd    0.06608    0.25288   -0.08916
 50 Pd    0.14779   -0.10178   -0.19890
 51 Pd   -0.00457    0.11426   -0.05662
 52 Pd   -0.00955    0.30698    0.05901
 53 Au    0.00090   -0.02061   -0.01076
 54 Pd    0.00446    0.34661    0.08656
 55 Au    0.16570    0.07243    0.22607
 56 Pd    0.13376    0.04613    0.08028
 57 Pd   -0.05881   -0.14941   -0.10946
 58 Pd   -0.19952    0.10667    0.23504
 59 Pd   -0.03683   -0.00069   -0.04972
 60 Pd   -0.00014   -0.00401   -0.08035
 61 Pd   -0.14569    0.16932    0.03555
 62 Pd    0.05816   -0.22123    0.03901
 63 Pd    0.15177    0.02144   -0.09331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694675   -0.005048    9.997602    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120917    2.466250    9.996688    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549721   -0.006736    9.997763    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952436    2.452524    9.995293    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375235    3.233801   12.313748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975610    0.801546   12.304266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531353    3.269719   12.304742    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110119    0.812811   12.296357    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549675    1.644506   14.655183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936119    4.081527   14.645167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365300    1.620560   14.623653    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803685    4.086201   14.614772    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238131    4.916895   16.999848    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783533    2.428747   17.014364    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346262    4.917289   17.013900    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945914    2.447522   16.957116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537197    4.906987    9.981633    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959889    7.384484    9.993021    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.363837    4.915488    9.966404    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788883    7.393504    9.988567    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224924    8.208335   12.320158    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.804447    5.756454   12.317435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367570    8.218522   12.307456    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.933685    5.747248   12.294837    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.374250    6.590116   14.653380    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794085    9.003967   14.640142    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224015    6.572228   14.625592    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644824    9.007597   14.612234    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378158   -0.004347   16.946902    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642703    7.389848   16.994885    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532270    0.002740   16.954397    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790216    7.400598   16.960584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376640   -0.005041   10.008319    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798086    2.438251    9.993700    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864918   -0.000226   10.012357    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288234    2.444955   10.005709    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696219    3.262759   12.320213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273290    0.813294   12.306865    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232657    3.240869   12.322917    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796844    0.800312   12.307939    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.232173    1.625771   14.612078    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657051    4.090875   14.626609    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693750    1.643685   14.640755    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111878    4.102523   14.645920    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522551    4.918055   16.941671    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111778    2.460289   16.951983    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723081    4.902602   16.942665    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312044    2.448998   16.958521    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216824    4.901781    9.917341    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640230    7.397404    9.991084    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717051    4.904566    9.980110    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120579    7.383542    9.994338    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538845    8.221938   12.322734    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121126    5.731807   12.315756    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052833    8.225901   12.325489    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.650193    5.741111   12.339439    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065763    6.557605   14.641693    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465270    8.995423   14.622719    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519849    6.563659   14.657169    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954882    9.010295   14.628693    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702258   -0.000401   16.942463    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943996    7.389048   16.954053    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870558   -0.022123   16.954399    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136213    7.374260   16.941166    ( 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 14:31:17  -192.743976  -1.49
iter:   2 14:33:47  -193.359923  -1.74  -1.90
iter:   3 14:36:20  -191.444482  -1.99  -1.87
iter:   4 14:38:54  -185.280331  -2.53  -1.91
iter:   5 14:41:24  -184.544215  -3.11  -2.33
iter:   6 14:43:53  -184.414285  -3.42  -2.56
iter:   7 14:46:24  -184.363133c -3.64  -2.68
iter:   8 14:48:55  -184.331208c -3.87  -2.79
iter:   9 14:51:29  -184.342327c -4.08  -2.94
iter:  10 14:54:00  -184.323262c -4.59  -2.92
iter:  11 14:56:30  -184.315651c -4.87  -3.06
iter:  12 14:59:06  -184.313812c -5.03  -3.14
iter:  13 15:01:42  -184.312147c -4.97  -3.23
iter:  14 15:04:16  -184.310841c -5.12  -3.30
iter:  15 15:06:47  -184.312479c -5.27  -3.38
iter:  16 15:09:17  -184.311503c -5.43  -3.35
iter:  17 15:11:51  -184.309337c -5.83  -3.40
iter:  18 15:14:24  -184.309149c -5.70  -3.54
iter:  19 15:16:58  -184.308819c -5.64  -3.63
iter:  20 15:19:29  -184.308482c -6.01  -3.69
iter:  21 15:21:59  -184.308387c -6.22  -3.80
iter:  22 15:24:34  -184.308981c -6.21  -3.83
iter:  23 15:27:11  -184.308338c -6.11  -3.76
iter:  24 15:29:46  -184.308360c -6.50  -3.97
iter:  25 15:32:20  -184.308409c -6.77  -4.06c
iter:  26 15:34:55  -184.308463c -7.09  -4.13c
iter:  27 15:37:32  -184.308515c -7.06  -4.16c
iter:  28 15:40:08  -184.308804c -6.86  -4.20c
iter:  29 15:42:46  -184.308689c -7.10  -4.07c
iter:  30 15:45:11  -184.308720c -7.48c -4.34c

Converged after 30 iterations.

Dipole moment: (-28.401984, -0.492530, -0.012323) |e|*Ang

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

Kinetic:       -315.592047
Potential:      +47.255152
External:        +0.000000
XC:             +89.990559
Entropy (-ST):   -3.425028
Local:           -4.249871
--------------------------
Free energy:   -186.021234
Extrapolated:  -184.308720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43164    1.41607
  0   476     -0.42164    1.37387
  0   477     -0.39709    1.26379
  0   478     -0.38310    1.19757

  1   475     -0.35881    1.07860
  1   476     -0.35067    1.03802
  1   477     -0.34074    0.98839
  1   478     -0.32384    0.90421


Fermi level: -0.34306

No gap

Forces in eV/Ang:
  0 Pd   -0.04012    0.00942   -0.10858
  1 Pd   -0.00619    0.01417   -0.06524
  2 Pd    0.03666    0.00038   -0.05502
  3 Pd   -0.03778   -0.03911   -0.06900
  4 Au    0.00798    0.08131   -0.07419
  5 Pd   -0.08008   -0.03244   -0.05561
  6 Pd   -0.03796   -0.08555   -0.01574
  7 Au    0.04247    0.03769    0.03020
  8 Au   -0.10231   -0.07875   -0.07896
  9 Pd    0.02115    0.10663    0.01162
 10 Pd    0.09459   -0.08098    0.06833
 11 Pd   -0.00505   -0.00863    0.17523
 12 Au   -0.00987   -0.02512    0.15821
 13 Au    0.03004   -0.05018    0.21098
 14 Au   -0.02102    0.00475    0.24808
 15 Pd   -0.04602   -0.05007    0.11403
 16 Pd   -0.02444   -0.02022   -0.16464
 17 Pd   -0.02601    0.07216   -0.07677
 18 Pd   -0.01616   -0.01015   -0.09537
 19 Pd   -0.00256    0.06111   -0.05039
 20 Pd    0.02404    0.07218   -0.03687
 21 Au   -0.02167   -0.05300   -0.20056
 22 Pd   -0.05221    0.05179   -0.03146
 23 Au    0.07456    0.00358    0.01843
 24 Au   -0.07891   -0.11243    0.07361
 25 Pd    0.05302    0.13394   -0.03272
 26 Pd    0.08133    0.04136    0.18290
 27 Pd    0.00990   -0.04163    0.02567
 28 Pd   -0.00462   -0.04996   -0.05241
 29 Au    0.04824    0.05662    0.21492
 30 Pd   -0.02286    0.00635    0.01756
 31 Pd    0.00550    0.06015    0.10946
 32 Pd    0.01903   -0.00777   -0.03632
 33 Pd    0.01558   -0.08086   -0.05211
 34 Pd   -0.00520   -0.01078    0.00545
 35 Pd    0.03465   -0.05549   -0.00650
 36 Pd    0.01112   -0.04924   -0.01789
 37 Pd    0.02157   -0.04004   -0.06683
 38 Pd    0.02882    0.02897   -0.15898
 39 Pd    0.02641   -0.07193   -0.02980
 40 Au   -0.10118   -0.04412    0.19292
 41 Pd    0.01972    0.01709    0.09107
 42 Pd    0.08407   -0.04246   -0.03392
 43 Pd   -0.01730   -0.00739   -0.03695
 44 Pd   -0.08259    0.00932    0.00468
 45 Pd   -0.02873   -0.00668    0.04685
 46 Pd    0.07154    0.00185   -0.00605
 47 Pd    0.03453   -0.05959    0.03102
 48 Au    0.02441   -0.00245   -0.29254
 49 Pd    0.02820    0.02677    0.01167
 50 Pd    0.01346   -0.01560   -0.07103
 51 Pd    0.00738    0.04637    0.01918
 52 Pd   -0.03241    0.04204    0.02801
 53 Au   -0.02891    0.05694   -0.05512
 54 Pd    0.05168    0.01080   -0.00796
 55 Au   -0.02237   -0.00796   -0.19204
 56 Pd   -0.00362    0.06219    0.13157
 57 Pd   -0.00300    0.00884   -0.00068
 58 Pd    0.00434    0.01335   -0.00006
 59 Pd   -0.04067    0.04029   -0.02500
 60 Pd   -0.01398    0.00896   -0.04889
 61 Pd   -0.05807    0.07535    0.08685
 62 Pd    0.01590   -0.05067   -0.03206
 63 Pd    0.02177    0.02643    0.02284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688373   -0.004987    9.984313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120163    2.469762    9.988315    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556098   -0.008089    9.990817    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946713    2.446910    9.986188    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375740    3.234518   12.304368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969713    0.794076   12.295107    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525128    3.258235   12.300379    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112855    0.815940   12.295664    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539672    1.636529   14.650347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933952    4.091162   14.648923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373947    1.607349   14.629625    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804665    4.083229   14.631493    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.241798    4.914382   17.028729    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784465    2.416895   17.052473    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.337338    4.918377   17.056283    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937867    2.439579   16.971922    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533777    4.902995    9.958426    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957099    7.395552    9.982529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359132    4.914447    9.948196    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787084    7.405143    9.980259    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229846    8.220386   12.316505    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.803629    5.754898   12.293934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359395    8.230285   12.301804    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937304    5.750447   12.292442    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364315    6.584577   14.666143    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799914    9.018418   14.637631    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235496    6.581093   14.645463    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648316    9.002119   14.610810    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377786   -0.011135   16.939982    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.650270    7.400198   17.029415    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528014    0.004056   16.957275    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789644    7.413595   16.975571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378739   -0.007002   10.005767    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800334    2.424757    9.986254    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864342   -0.001542   10.015564    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293297    2.435841   10.006129    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696273    3.254106   12.318808    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273710    0.807368   12.296922    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239747    3.236887   12.305452    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800111    0.787935   12.302583    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.223847    1.617983   14.630324    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.664236    4.091903   14.635872    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701884    1.639813   14.638231    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107939    4.103085   14.644111    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.509241    4.919839   16.940390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106471    2.460107   16.957811    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.735828    4.900301   16.940327    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.322036    2.440240   16.963840    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220108    4.898802    9.865723    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644923    7.405806    9.990608    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721704    4.900616    9.967614    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121353    7.391377    9.995422    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534829    8.233262   12.327258    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117739    5.738087   12.309040    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059013    8.234367   12.326348    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.650997    5.741677   12.321509    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068112    6.565889   14.658859    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463696    8.993364   14.620367    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516220    6.567445   14.662040    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949327    9.015027   14.624717    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700608    0.000570   16.935036    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934132    7.401439   16.965022    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873639   -0.032684   16.951431    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141927    7.377819   16.941920    ( 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 15:48:41  -187.440706  -2.00
iter:   2 15:51:07  -184.938532  -2.26  -2.11
iter:   3 15:53:33  -184.862172  -3.06  -2.50
iter:   4 15:55:57  -184.748265c -3.38  -2.42
iter:   5 15:58:21  -184.419142c -3.80  -2.48
iter:   6 16:00:45  -184.393234c -4.03  -2.89
iter:   7 16:03:08  -184.383667c -4.34  -3.03
iter:   8 16:05:30  -184.380596c -4.57  -3.17
iter:   9 16:07:55  -184.379641c -5.12  -3.28
iter:  10 16:10:17  -184.383653c -5.14  -3.34
iter:  11 16:12:44  -184.380356c -5.16  -3.28
iter:  12 16:15:09  -184.378111c -5.50  -3.40
iter:  13 16:17:34  -184.377350c -5.57  -3.58
iter:  14 16:20:01  -184.377326c -5.92  -3.67
iter:  15 16:22:31  -184.377216c -6.20  -3.75
iter:  16 16:25:00  -184.377216c -6.14  -3.82
iter:  17 16:27:27  -184.377008c -6.06  -3.79
iter:  18 16:29:56  -184.376975c -6.18  -3.92
iter:  19 16:32:26  -184.376692c -6.73  -4.10c
iter:  20 16:34:52  -184.376705c -6.90  -4.20c
iter:  21 16:37:17  -184.376742c -6.88  -4.33c
iter:  22 16:39:44  -184.376732c -7.29  -4.42c
iter:  23 16:42:11  -184.376757c -7.47c -4.43c

Converged after 23 iterations.

Dipole moment: (-26.486489, 0.429278, -0.015672) |e|*Ang

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

Kinetic:       -323.771848
Potential:      +54.030898
External:        +0.000000
XC:             +91.439477
Entropy (-ST):   -3.423954
Local:           -4.363308
--------------------------
Free energy:   -186.088734
Extrapolated:  -184.376757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43660    1.41428
  0   476     -0.42527    1.36625
  0   477     -0.40124    1.25799
  0   478     -0.38917    1.20082

  1   475     -0.36499    1.08252
  1   476     -0.35648    1.04014
  1   477     -0.34802    0.99784
  1   478     -0.32899    0.90304


Fermi level: -0.34845

No gap

Forces in eV/Ang:
  0 Pd    0.02838    0.03214   -0.09447
  1 Pd   -0.00712   -0.03117   -0.06552
  2 Pd   -0.02345    0.02626   -0.07713
  3 Pd   -0.00470   -0.00718   -0.05623
  4 Au    0.02121    0.05468    0.00782
  5 Pd   -0.00667    0.06940    0.00851
  6 Pd    0.03542    0.05673   -0.01510
  7 Au   -0.01186   -0.00601   -0.08136
  8 Au    0.08102    0.04421   -0.00754
  9 Pd    0.06153   -0.00668    0.02655
 10 Pd    0.00058    0.05885    0.03763
 11 Pd   -0.00906    0.03306    0.13104
 12 Au   -0.03080   -0.01022    0.07729
 13 Au    0.01807    0.02508    0.11573
 14 Au    0.01584   -0.00238    0.11717
 15 Pd   -0.01166   -0.01004    0.02041
 16 Pd    0.00955    0.02346   -0.04499
 17 Pd   -0.02967   -0.00633   -0.03366
 18 Pd    0.00624   -0.00642   -0.04632
 19 Pd    0.01486    0.00043   -0.03614
 20 Pd   -0.03790   -0.08642   -0.00532
 21 Au    0.04506   -0.02906   -0.03381
 22 Pd    0.02156   -0.07387    0.02210
 23 Au    0.01295   -0.01418   -0.03472
 24 Au    0.07968   -0.06532    0.02511
 25 Pd   -0.02003   -0.06020   -0.03026
 26 Pd   -0.02809   -0.04629    0.07236
 27 Pd   -0.01858   -0.01730    0.07215
 28 Pd    0.00492   -0.00653    0.00118
 29 Au   -0.00370   -0.03047    0.14769
 30 Pd   -0.00012    0.00732    0.02462
 31 Pd   -0.00201   -0.02855    0.04947
 32 Pd    0.01495    0.01266   -0.07780
 33 Pd    0.00225   -0.00284   -0.04981
 34 Pd   -0.00614   -0.01125   -0.07033
 35 Pd    0.01760    0.00091   -0.06169
 36 Pd    0.00061    0.04353   -0.02002
 37 Pd    0.01304    0.03774    0.04211
 38 Pd   -0.04456    0.08242   -0.03890
 39 Pd   -0.00358    0.09377    0.02958
 40 Au   -0.02668    0.09273    0.05560
 41 Pd   -0.08319    0.01538    0.02863
 42 Pd   -0.03801   -0.00875   -0.04222
 43 Pd    0.02917   -0.01096   -0.09467
 44 Pd    0.01802   -0.00419    0.03154
 45 Pd    0.01594   -0.01935    0.03680
 46 Pd   -0.03456    0.03314    0.05471
 47 Pd   -0.04100   -0.01831    0.02772
 48 Au    0.00325    0.01557   -0.14321
 49 Pd    0.00782   -0.04292   -0.00643
 50 Pd   -0.02237    0.01172   -0.04155
 51 Pd    0.01400   -0.00318    0.00091
 52 Pd    0.01490   -0.10873    0.00253
 53 Au    0.02313    0.00231   -0.03026
 54 Pd    0.00052   -0.09960   -0.00576
 55 Au   -0.08296   -0.01494   -0.08023
 56 Pd   -0.06207    0.00214    0.01241
 57 Pd    0.01028    0.00849    0.02695
 58 Pd    0.03312   -0.00886   -0.07202
 59 Pd    0.02758   -0.01061   -0.02049
 60 Pd   -0.00903   -0.00147   -0.01260
 61 Pd    0.01998   -0.01227    0.07178
 62 Pd   -0.01571    0.01649    0.02902
 63 Pd   -0.01568    0.02166    0.08397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689126   -0.001377    9.968007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119025    2.467768    9.977200    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556117   -0.005797    9.978860    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943743    2.443757    9.975856    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378363    3.238732   12.301822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967899    0.798776   12.292127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526709    3.260660   12.296249    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.111692    0.815915   12.284249    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546616    1.639485   14.649081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939255    4.092857   14.654194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376304    1.608738   14.635670    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804387    4.085608   14.652112    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.240809    4.912390   17.051384    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786200    2.413972   17.083959    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.334170    4.918630   17.089418    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932823    2.434945   16.980028    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533571    4.903953    9.943638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952596    7.399455    9.974308    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357388    4.913347    9.934050    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787803    7.410635    9.972225    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227605    8.215202   12.314781    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809340    5.752238   12.281594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358523    8.227164   12.301911    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938589    5.750690   12.286000    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370306    6.577023   14.674924    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799405    9.015787   14.633478    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236700    6.579797   14.660740    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.647991    8.997915   14.617728    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378306   -0.014590   16.937464    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.653054    7.401253   17.062300    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526028    0.005581   16.961524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788829    7.416490   16.987489    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381250   -0.006472    9.995939    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801524    2.418462    9.977186    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863404   -0.003387   10.008924    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297514    2.431964    9.999140    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695985    3.255487   12.316093    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274800    0.809501   12.297913    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237946    3.243261   12.294961    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800873    0.793790   12.303733    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.218763    1.625726   14.642145    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.658130    4.093835   14.642167    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699593    1.637728   14.632658    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109522    4.102385   14.632742    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505663    4.920166   16.943217    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105958    2.457876   16.964427    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737423    4.902755   16.945660    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.322363    2.434406   16.969585    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221781    4.898832    9.824965    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647940    7.405136    9.989100    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721552    4.900010    9.956919    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123298    7.394465    9.995559    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535166    8.225966   12.329529    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.119363    5.740449   12.302932    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061280    8.227424   12.326494    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642241    5.740515   12.306871    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062238    6.569354   14.666913    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464022    8.992732   14.622127    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517713    6.568372   14.656480    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950492    9.015399   14.620515    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698930    0.000708   16.930387    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932173    7.405374   16.977826    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873180   -0.035787   16.954158    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142987    7.381839   16.951802    ( 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 16:45:46  -185.539292  -2.44
iter:   2 16:48:09  -184.772746  -2.49  -2.24
iter:   3 16:50:32  -184.503853  -3.57  -2.59
iter:   4 16:52:59  -184.465400c -4.14  -2.74
iter:   5 16:55:26  -184.429184c -4.38  -2.87
iter:   6 16:57:54  -184.417119c -4.34  -3.08
iter:   7 17:00:21  -184.416139c -4.91  -3.31
iter:   8 17:02:48  -184.414663c -5.24  -3.39
iter:   9 17:05:15  -184.415002c -5.62  -3.47
iter:  10 17:07:41  -184.419898c -5.33  -3.52
iter:  11 17:10:09  -184.414566c -5.41  -3.34
iter:  12 17:12:37  -184.414138c -5.86  -3.68
iter:  13 17:15:04  -184.414104c -6.27  -3.82
iter:  14 17:17:32  -184.413661c -6.43  -3.88
iter:  15 17:19:59  -184.413748c -6.40  -3.94
iter:  16 17:22:25  -184.413641c -6.52  -4.08c
iter:  17 17:24:51  -184.413378c -6.76  -3.94
iter:  18 17:27:17  -184.413324c -6.90  -4.14c
iter:  19 17:29:44  -184.413312c -7.08  -4.22c
iter:  20 17:32:11  -184.413199c -7.11  -4.27c
iter:  21 17:34:36  -184.413251c -7.11  -4.34c
iter:  22 17:37:03  -184.413234c -7.55c -4.43c

Converged after 22 iterations.

Dipole moment: (-25.068178, 0.541592, -0.018588) |e|*Ang

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

Kinetic:       -333.135469
Potential:      +61.902297
External:        +0.000000
XC:             +92.903191
Entropy (-ST):   -3.417662
Local:           -4.374422
--------------------------
Free energy:   -186.122065
Extrapolated:  -184.413234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43948    1.41153
  0   476     -0.42780    1.36189
  0   477     -0.40453    1.25683
  0   478     -0.39348    1.20452

  1   475     -0.36799    1.07984
  1   476     -0.36027    1.04138
  1   477     -0.35078    0.99393
  1   478     -0.33083    0.89459


Fermi level: -0.35199

No gap

Forces in eV/Ang:
  0 Pd    0.01541    0.00102   -0.04571
  1 Pd    0.00364   -0.00282   -0.05176
  2 Pd   -0.00862    0.00557   -0.04994
  3 Pd    0.01241    0.01605   -0.02754
  4 Au    0.01721    0.04772    0.01853
  5 Pd    0.01926    0.01642    0.00796
  6 Pd    0.04100    0.05743   -0.04062
  7 Au    0.00887   -0.01736   -0.03704
  8 Au    0.01540    0.01441   -0.01157
  9 Pd    0.06741    0.00229    0.04957
 10 Pd    0.00415    0.08203    0.04119
 11 Pd   -0.01822    0.03416    0.09437
 12 Au   -0.02083    0.00106    0.03729
 13 Au   -0.01536    0.03400    0.04931
 14 Au    0.01002   -0.01067    0.03893
 15 Pd    0.02326    0.01639    0.01069
 16 Pd    0.00941    0.01556   -0.01454
 17 Pd    0.00050   -0.01736   -0.01783
 18 Pd    0.01869   -0.00259   -0.02680
 19 Pd    0.00565   -0.01916   -0.02953
 20 Pd   -0.02007   -0.03873    0.00525
 21 Au    0.00044   -0.03721    0.01691
 22 Pd    0.03398   -0.07194   -0.01325
 23 Au    0.05203   -0.03551   -0.02533
 24 Au    0.04735   -0.04514    0.02055
 25 Pd   -0.00014   -0.04532   -0.01831
 26 Pd   -0.01723   -0.06148    0.05196
 27 Pd   -0.03382   -0.01057    0.05358
 28 Pd   -0.00129    0.02223    0.02827
 29 Au   -0.03388   -0.04496    0.06585
 30 Pd    0.00230   -0.00931    0.00608
 31 Pd    0.00559   -0.04045    0.03640
 32 Pd   -0.00199    0.00591   -0.02875
 33 Pd    0.00082    0.03443   -0.03377
 34 Pd    0.00836   -0.00242   -0.02967
 35 Pd   -0.00618    0.02344   -0.04651
 36 Pd   -0.01189    0.06528   -0.03007
 37 Pd   -0.02485    0.02939    0.02170
 38 Pd   -0.04076    0.06391   -0.00051
 39 Pd   -0.00015    0.05474    0.03231
 40 Au   -0.01151    0.07036   -0.00715
 41 Pd   -0.05995    0.03645    0.00794
 42 Pd   -0.00755    0.02229   -0.02594
 43 Pd    0.00620    0.00063   -0.02227
 44 Pd    0.02876   -0.00438   -0.00072
 45 Pd    0.01037   -0.00093   -0.01708
 46 Pd   -0.04130    0.01005    0.02473
 47 Pd   -0.03277    0.01373    0.02534
 48 Au   -0.01797    0.00373   -0.06074
 49 Pd   -0.00419   -0.02521   -0.02909
 50 Pd   -0.01335    0.00927   -0.02667
 51 Pd    0.00573   -0.01763   -0.02303
 52 Pd    0.01966   -0.02993   -0.02127
 53 Au   -0.03435   -0.04160   -0.01470
 54 Pd   -0.03567   -0.02934    0.00704
 55 Au   -0.01604   -0.04024    0.01183
 56 Pd   -0.05395   -0.04100   -0.00652
 57 Pd    0.01879    0.02060    0.01149
 58 Pd    0.03387   -0.02491   -0.00371
 59 Pd    0.01669   -0.02837    0.00934
 60 Pd   -0.00104   -0.00809   -0.00291
 61 Pd    0.03490   -0.04309    0.02031
 62 Pd   -0.01373    0.03111    0.03413
 63 Pd   -0.01025   -0.01061    0.05457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690376    0.000111    9.950499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119018    2.467556    9.961854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556413   -0.004426    9.963861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943185    2.443809    9.964765    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382420    3.247720   12.301679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969491    0.801229   12.289822    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532674    3.268560   12.286311    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.113146    0.813521   12.272733    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549838    1.641364   14.645960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951851    4.095883   14.665957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379725    1.619775   14.646309    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801567    4.091469   14.679978    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238287    4.911239   17.074819    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784164    2.415126   17.115497    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.331753    4.917221   17.120835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932597    2.433792   16.988761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534223    4.905857    9.929317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950273    7.400962    9.965328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358456    4.912239    9.918704    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788451    7.412814    9.961727    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224699    8.209811   12.314210    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811671    5.744977   12.274024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361818    8.217064   12.298098    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.948290    5.745780   12.278007    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378340    6.565872   14.685444    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800528    9.010278   14.628255    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.237187    6.571321   14.680239    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643165    8.993067   14.628790    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378220   -0.013865   16.939581    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.650366    7.396858   17.095898    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524439    0.004964   16.965024    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789187    7.414487   17.002265    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382383   -0.005841    9.986724    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802720    2.418198    9.965882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864335   -0.004849   10.002283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299441    2.431978    9.988643    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693697    3.264833   12.309607    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270817    0.813826   12.299405    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232369    3.254925   12.286707    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801947    0.802073   12.308234    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213211    1.638685   14.649419    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647722    4.100984   14.648057    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699136    1.639937   14.625579    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110045    4.102518   14.624306    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505586    4.920050   16.943686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106042    2.456865   16.965533    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.734518    4.904600   16.951256    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319951    2.432166   16.977664    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220190    4.898457    9.784122    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649693    7.403169    9.983183    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720674    4.900171    9.944654    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125221    7.394808    9.991782    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537689    8.221411   12.327998    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113296    5.735691   12.296369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057540    8.222521   12.328176    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636635    5.733462   12.299392    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051551    6.565775   14.673271    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466858    8.995164   14.623963    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522764    6.565626   14.655391    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952397    9.011807   14.619391    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697695   -0.000403   16.926082    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934678    7.402904   16.989068    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871521   -0.034733   16.960473    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143381    7.382505   16.965015    ( 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 17:40:34  -186.266845  -2.26
iter:   2 17:43:01  -187.117689  -2.24  -2.16
iter:   3 17:45:28  -186.684244  -2.58  -2.15
iter:   4 17:47:55  -184.485411  -3.38  -2.16
iter:   5 17:50:17  -184.459014  -4.14  -2.88
iter:   6 17:52:46  -184.445235c -4.17  -2.98
iter:   7 17:55:09  -184.437348c -4.54  -3.07
iter:   8 17:57:36  -184.432217c -4.64  -3.22
iter:   9 18:00:02  -184.433951c -5.35  -3.36
iter:  10 18:02:28  -184.431920c -5.48  -3.31
iter:  11 18:04:56  -184.430729c -5.47  -3.41
iter:  12 18:07:24  -184.430144c -5.58  -3.57
iter:  13 18:09:52  -184.429947c -5.80  -3.70
iter:  14 18:12:20  -184.429843c -6.22  -3.71
iter:  15 18:14:49  -184.429968c -6.19  -3.79
iter:  16 18:17:19  -184.429855c -6.22  -3.77
iter:  17 18:19:49  -184.429213c -6.22  -3.76
iter:  18 18:22:19  -184.429161c -6.50  -4.02c
iter:  19 18:24:50  -184.429115c -6.77  -4.12c
iter:  20 18:27:20  -184.429114c -6.49  -4.22c
iter:  21 18:29:50  -184.429186c -6.94  -4.44c
iter:  22 18:32:17  -184.429148c -7.29  -4.34c
iter:  23 18:34:46  -184.429136c -7.63c -4.43c

Converged after 23 iterations.

Dipole moment: (-23.621839, 0.459998, -0.016606) |e|*Ang

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

Kinetic:       -341.148808
Potential:      +68.449418
External:        +0.000000
XC:             +94.374340
Entropy (-ST):   -3.411339
Local:           -4.398417
--------------------------
Free energy:   -186.134805
Extrapolated:  -184.429136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44458    1.41186
  0   476     -0.43192    1.35798
  0   477     -0.40967    1.25740
  0   478     -0.39911    1.20748

  1   475     -0.37326    1.08107
  1   476     -0.36570    1.04343
  1   477     -0.35433    0.98662
  1   478     -0.33443    0.88758


Fermi level: -0.35701

No gap

Forces in eV/Ang:
  0 Pd    0.00379   -0.00914    0.02899
  1 Pd    0.00721    0.00415   -0.00706
  2 Pd    0.00049   -0.00572   -0.00228
  3 Pd    0.02900    0.02190    0.00982
  4 Au    0.00344   -0.02920    0.01639
  5 Pd    0.03091   -0.00215    0.00791
  6 Pd    0.01469    0.00043   -0.02152
  7 Au   -0.01312    0.02080   -0.02992
  8 Au    0.00166    0.01507   -0.01559
  9 Pd   -0.00540   -0.02018    0.00738
 10 Pd   -0.02277    0.02994    0.00888
 11 Pd   -0.00156    0.00802   -0.00311
 12 Au   -0.01052   -0.00804    0.04466
 13 Au   -0.00444    0.01670    0.00491
 14 Au    0.01006    0.00141    0.01707
 15 Pd    0.01292    0.01700   -0.00665
 16 Pd    0.00766    0.01478    0.02143
 17 Pd    0.02280   -0.02765    0.00327
 18 Pd    0.02037    0.00231   -0.00874
 19 Pd    0.00504   -0.03776   -0.00746
 20 Pd    0.01322   -0.02752   -0.00027
 21 Au    0.02223    0.00750    0.04087
 22 Pd    0.01565   -0.00808   -0.02653
 23 Au   -0.03450    0.00275   -0.00235
 24 Au    0.00838    0.03063    0.00142
 25 Pd   -0.01030   -0.02711    0.00810
 26 Pd   -0.02308   -0.02211   -0.02267
 27 Pd   -0.00122    0.01444    0.01567
 28 Pd   -0.00763    0.00328    0.02971
 29 Au   -0.00898   -0.01145   -0.00243
 30 Pd    0.00350   -0.01446   -0.02058
 31 Pd   -0.00266   -0.02966    0.00779
 32 Pd   -0.00177    0.00219    0.03006
 33 Pd   -0.00819    0.03680    0.00220
 34 Pd    0.00728    0.01617    0.01401
 35 Pd   -0.01944    0.02595   -0.01402
 36 Pd   -0.00237   -0.02708   -0.03319
 37 Pd    0.00368    0.00904   -0.01787
 38 Pd   -0.01573    0.00003    0.02900
 39 Pd   -0.01470    0.00153   -0.00875
 40 Au    0.03346    0.00988   -0.01409
 41 Pd   -0.00796   -0.01101   -0.00582
 42 Pd   -0.01368    0.03033   -0.00921
 43 Pd    0.00371    0.00356    0.02980
 44 Pd    0.01557   -0.00623   -0.01229
 45 Pd    0.00278    0.00764   -0.06203
 46 Pd   -0.02477   -0.01209   -0.00096
 47 Pd   -0.02226    0.02717   -0.01113
 48 Au   -0.01020    0.01166    0.02318
 49 Pd   -0.01594   -0.01744   -0.01210
 50 Pd   -0.01560    0.01055   -0.01723
 51 Pd   -0.00682   -0.02194   -0.00996
 52 Pd   -0.00315   -0.01049   -0.02878
 53 Au    0.03571    0.01677   -0.00117
 54 Pd   -0.02069    0.01501    0.00741
 55 Au   -0.01854    0.02007    0.02249
 56 Pd    0.02792   -0.00774   -0.00855
 57 Pd   -0.00214   -0.00239    0.00685
 58 Pd   -0.01034   -0.01607   -0.00083
 59 Pd    0.00561   -0.00861    0.01769
 60 Pd    0.00620   -0.00758   -0.01476
 61 Pd    0.02173   -0.03539   -0.03169
 62 Pd   -0.00534    0.02858   -0.00436
 63 Pd   -0.01829   -0.01885   -0.01844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690859   -0.000646    9.952540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119723    2.467839    9.960538    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556356   -0.004822    9.963037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946046    2.445995    9.965295    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382964    3.246237   12.303217    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972114    0.801333   12.290654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534450    3.268929   12.284008    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112260    0.815589   12.269912    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549666    1.642597   14.643778    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952333    4.094522   14.666975    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378062    1.623374   14.647907    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801128    4.092656   14.681395    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236710    4.910357   17.079264    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783893    2.417288   17.116195    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.333198    4.917241   17.122744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934071    2.435546   16.988503    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535001    4.907467    9.930962    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952358    7.398207    9.965325    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360724    4.912392    9.917793    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789086    7.408903    9.960743    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225720    8.206794   12.314056    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.813631    5.744859   12.277417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363594    8.215415   12.295468    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946040    5.745547   12.277936    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.379361    6.567491   14.685722    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799737    9.007800   14.628664    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234946    6.568503   14.679257    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642617    8.994261   14.631183    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377448   -0.013461   16.942564    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649235    7.395287   17.096340    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524830    0.003474   16.963104    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789084    7.411057   17.003561    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382273   -0.005527    9.989103    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801962    2.422049    9.965706    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865087   -0.003349   10.003192    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297568    2.434676    9.986768    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693492    3.262843   12.306037    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271181    0.814912   12.297808    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230324    3.256125   12.288863    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800607    0.802757   12.307712    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215732    1.640307   14.648976    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646136    4.100372   14.647980    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698150    1.642825   14.624239    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110540    4.102737   14.626652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507316    4.919394   16.942650    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106443    2.457522   16.959559    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.731699    4.903717   16.951487    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.317210    2.434820   16.976807    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219106    4.899797    9.786025    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648122    7.400979    9.981934    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718879    4.901367    9.942808    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124649    7.392530    9.990771    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537466    8.219802   12.325050    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116342    5.737164   12.295953    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055405    8.223211   12.328794    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.634372    5.734907   12.300665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053544    6.564814   14.672716    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466894    8.995364   14.624887    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522379    6.563749   14.654915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953007    9.010864   14.621159    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698234   -0.001167   16.924589    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937097    7.399124   16.986451    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870851   -0.031552   16.960194    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141378    7.380662   16.963951    ( 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 18:38:18  -184.484828  -3.59
iter:   2 18:40:43  -184.450090  -3.89  -2.97
iter:   3 18:43:07  -184.446435c -4.64  -3.25
iter:   4 18:45:32  -184.436304c -5.08  -3.20
iter:   5 18:47:58  -184.433359c -5.56  -3.45
iter:   6 18:50:23  -184.432420c -5.51  -3.69
iter:   7 18:52:49  -184.432270c -5.89  -3.85
iter:   8 18:55:10  -184.432185c -6.27  -3.95
iter:   9 18:57:35  -184.432213c -6.60  -4.03c
iter:  10 19:00:00  -184.432540c -6.51  -4.09c
iter:  11 19:02:23  -184.432325c -6.57  -3.96
iter:  12 19:04:48  -184.432294c -7.02  -4.25c
iter:  13 19:07:16  -184.432343c -7.33  -4.34c
iter:  14 19:09:43  -184.432360c -7.43c -4.38c

Converged after 14 iterations.

Dipole moment: (-24.260166, 0.390071, -0.017756) |e|*Ang

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

Kinetic:       -341.751906
Potential:      +68.980989
External:        +0.000000
XC:             +94.421254
Entropy (-ST):   -3.412073
Local:           -4.376660
--------------------------
Free energy:   -186.138397
Extrapolated:  -184.432360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44533    1.41333
  0   476     -0.43254    1.35894
  0   477     -0.41037    1.25879
  0   478     -0.39907    1.20537

  1   475     -0.37324    1.07903
  1   476     -0.36564    1.04115
  1   477     -0.35459    0.98594
  1   478     -0.33471    0.88701


Fermi level: -0.35741

No gap

Forces in eV/Ang:
  0 Pd   -0.00542   -0.00937    0.01905
  1 Pd    0.00803    0.00746   -0.00637
  2 Pd    0.00763   -0.00369    0.01274
  3 Pd    0.00997    0.00243    0.00792
  4 Au   -0.00144    0.00193    0.01115
  5 Pd   -0.00644   -0.02131    0.00593
  6 Pd   -0.01116   -0.00798   -0.00290
  7 Au    0.00919   -0.01349    0.00773
  8 Au   -0.01176   -0.01744   -0.01620
  9 Pd   -0.00569    0.00831   -0.01102
 10 Pd    0.00979   -0.02039    0.00991
 11 Pd   -0.00374   -0.00375   -0.01099
 12 Au    0.00794    0.00393    0.03128
 13 Au   -0.00385   -0.01207   -0.00048
 14 Au   -0.00631    0.00297    0.01406
 15 Pd   -0.00477   -0.00120    0.00068
 16 Pd   -0.00088   -0.00307    0.00909
 17 Pd    0.01120    0.00163    0.00093
 18 Pd    0.00777    0.00172    0.01541
 19 Pd   -0.00021   -0.00868    0.00138
 20 Pd    0.00319    0.03490    0.00706
 21 Au   -0.03366    0.00366    0.02222
 22 Pd   -0.00375    0.01591    0.00275
 23 Au    0.01989    0.00159    0.01615
 24 Au   -0.01982    0.01347   -0.01602
 25 Pd   -0.00113    0.01829   -0.01319
 26 Pd    0.01482    0.00629    0.00119
 27 Pd    0.00648    0.00255   -0.00217
 28 Pd    0.00624   -0.00553    0.01337
 29 Au   -0.00007   -0.00505   -0.01654
 30 Pd   -0.00640   -0.00151   -0.01790
 31 Pd    0.00304    0.00086    0.00484
 32 Pd    0.00191   -0.00730    0.02455
 33 Pd    0.00153    0.00940    0.00640
 34 Pd    0.00065    0.00411    0.01722
 35 Pd   -0.01496    0.01186   -0.00267
 36 Pd    0.00046    0.02024   -0.00966
 37 Pd   -0.01017   -0.01795    0.00026
 38 Pd    0.01247   -0.02620    0.01588
 39 Pd    0.01496   -0.02515    0.00831
 40 Au   -0.00156   -0.03122   -0.01894
 41 Pd    0.02006    0.01122   -0.01446
 42 Pd    0.00282   -0.00997   -0.01122
 43 Pd   -0.01542    0.01163   -0.01057
 44 Pd    0.00339    0.00360    0.00695
 45 Pd   -0.00524   -0.01175   -0.02806
 46 Pd   -0.01045   -0.00465   -0.00049
 47 Pd    0.00398   -0.00067    0.00094
 48 Au    0.00141   -0.00144    0.02196
 49 Pd    0.00118    0.00703   -0.00392
 50 Pd   -0.00588    0.00328    0.01352
 51 Pd   -0.00909    0.00804   -0.00688
 52 Pd    0.00138    0.03498    0.00371
 53 Au   -0.03319   -0.00759    0.00717
 54 Pd    0.00353    0.00863    0.01064
 55 Au    0.05205   -0.00416    0.02080
 56 Pd    0.00838    0.00258   -0.01511
 57 Pd    0.00504    0.01021   -0.00216
 58 Pd   -0.00321    0.01438    0.00147
 59 Pd   -0.01494    0.00660   -0.01635
 60 Pd    0.00186    0.00554   -0.00425
 61 Pd   -0.01450    0.00063   -0.01917
 62 Pd   -0.00063   -0.00364   -0.01189
 63 Pd   -0.00079    0.00201   -0.02044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690705   -0.001892    9.957171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120772    2.468460    9.961107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556736   -0.005341    9.965499    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948385    2.447264    9.967565    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382667    3.245088   12.305234    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972518    0.799572   12.292136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533787    3.268017   12.283980    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112516    0.815300   12.270543    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548681    1.641611   14.641774    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950938    4.094145   14.665019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377711    1.622333   14.648306    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800825    4.092365   14.677867    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236841    4.910537   17.080779    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783690    2.417390   17.112113    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.333830    4.917638   17.120423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934473    2.436496   16.987120    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535303    4.907835    9.934637    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954503    7.396701    9.966607    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362457    4.912747    9.921017    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789371    7.405863    9.961768    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226457    8.208790   12.314814    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811128    5.745853   12.282329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363940    8.216696   12.295339    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.945952    5.745965   12.280308    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377592    6.570516   14.682829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798949    9.008504   14.628105    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234935    6.568415   14.676510    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643343    8.995628   14.631072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377764   -0.013706   16.945036    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648798    7.394194   17.090658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524696    0.002772   16.960232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789315    7.409420   17.002634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382272   -0.006052    9.993204    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801606    2.424972    9.967542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865351   -0.002190   10.005563    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295072    2.437201    9.986664    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693711    3.263386   12.304345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270839    0.813495   12.297486    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230888    3.253319   12.292534    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801258    0.800469   12.308082    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.217339    1.637162   14.645874    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647988    4.100448   14.645762    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697711    1.642889   14.623320    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109451    4.103851   14.627232    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508847    4.919408   16.943000    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106331    2.456718   16.954292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.729335    4.902920   16.951194    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.316245    2.436298   16.975589    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218878    4.900411    9.794566    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647277    7.400527    9.981705    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717444    4.902324    9.944955    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123369    7.392062    9.990095    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537409    8.222209   12.324233    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.115253    5.737371   12.297283    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055092    8.224191   12.329813    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638683    5.735778   12.304211    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056002    6.564800   14.669868    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467175    8.996273   14.625038    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521631    6.564486   14.654552    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951895    9.011318   14.620508    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698784   -0.000864   16.924246    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936824    7.397467   16.982246    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870543   -0.030304   16.958446    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140194    7.379991   16.960418    ( 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 19:13:14  -184.518473  -3.61
iter:   2 19:15:40  -184.988799  -3.44  -2.84
iter:   3 19:18:05  -184.507423  -3.70  -2.44
iter:   4 19:20:31  -184.434203  -4.65  -2.87
iter:   5 19:22:57  -184.433492c -5.58  -3.56
iter:   6 19:25:22  -184.433714c -5.66  -3.71
iter:   7 19:27:49  -184.433586c -6.01  -3.89
iter:   8 19:30:14  -184.433774c -6.31  -3.99
iter:   9 19:32:38  -184.433750c -6.70  -4.08c
iter:  10 19:35:02  -184.433888c -6.52  -4.14c
iter:  11 19:37:26  -184.433445c -6.74  -4.01c
iter:  12 19:39:51  -184.433499c -7.18  -4.41c
iter:  13 19:42:18  -184.433446c -7.39  -4.51c
iter:  14 19:44:40  -184.433537c -7.47c -4.64c

Converged after 14 iterations.

Dipole moment: (-24.798334, 0.375527, -0.017421) |e|*Ang

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

Kinetic:       -339.210021
Potential:      +66.789790
External:        +0.000000
XC:             +94.081561
Entropy (-ST):   -3.413360
Local:           -4.388186
--------------------------
Free energy:   -186.140217
Extrapolated:  -184.433537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44382    1.41384
  0   476     -0.43142    1.36113
  0   477     -0.40897    1.25985
  0   478     -0.39708    1.20363

  1   475     -0.37148    1.07834
  1   476     -0.36378    1.04000
  1   477     -0.35343    0.98827
  1   478     -0.33354    0.88928


Fermi level: -0.35578

No gap

Forces in eV/Ang:
  0 Pd    0.00155    0.00306   -0.00101
  1 Pd    0.00200    0.00211   -0.00784
  2 Pd    0.00363   -0.00122    0.00319
  3 Pd    0.00606    0.00061    0.00514
  4 Au   -0.00013   -0.00343    0.00428
  5 Pd   -0.00067    0.00804   -0.00159
  6 Pd   -0.00023    0.00072   -0.00250
  7 Au    0.00480    0.00502   -0.00848
  8 Au    0.00484    0.00760   -0.00429
  9 Pd   -0.00555    0.00125    0.00850
 10 Pd    0.00329    0.00101    0.01380
 11 Pd    0.00742   -0.00168    0.01827
 12 Au   -0.00791   -0.00348    0.01770
 13 Au   -0.00212    0.00591    0.00025
 14 Au    0.00438   -0.00248    0.00588
 15 Pd   -0.00426    0.00031   -0.01081
 16 Pd    0.00236    0.00517    0.00748
 17 Pd   -0.00303   -0.00631   -0.00035
 18 Pd    0.00192    0.00008    0.01286
 19 Pd    0.00956   -0.00739    0.00311
 20 Pd    0.00073   -0.01053   -0.00343
 21 Au    0.01938   -0.00184    0.00101
 22 Pd    0.00162    0.00182   -0.00690
 23 Au   -0.00799   -0.00236   -0.00624
 24 Au    0.00125   -0.00838    0.01857
 25 Pd    0.00176   -0.00304    0.00251
 26 Pd   -0.00043   -0.00283    0.00975
 27 Pd    0.00346   -0.00632    0.00760
 28 Pd   -0.00414   -0.00158    0.00898
 29 Au   -0.00294   -0.00197   -0.00409
 30 Pd    0.00145   -0.00338   -0.01205
 31 Pd   -0.00066   -0.00687   -0.00671
 32 Pd    0.00046    0.00237    0.00893
 33 Pd   -0.00314    0.00492    0.00806
 34 Pd   -0.00112    0.00056   -0.00260
 35 Pd   -0.00049    0.00258   -0.00434
 36 Pd    0.00189   -0.00789   -0.01211
 37 Pd    0.01027    0.00881   -0.01283
 38 Pd    0.00065    0.00911    0.00535
 39 Pd   -0.00852    0.00874   -0.00188
 40 Au   -0.01084    0.01648    0.01101
 41 Pd   -0.01303   -0.00239    0.01143
 42 Pd   -0.00068    0.00354   -0.00822
 43 Pd    0.00909   -0.00060   -0.00029
 44 Pd   -0.00618   -0.00378   -0.00807
 45 Pd   -0.00080    0.00330   -0.02445
 46 Pd    0.00211   -0.00338   -0.00648
 47 Pd   -0.00426    0.00235   -0.01321
 48 Au   -0.00067    0.00766    0.01362
 49 Pd   -0.00733   -0.00097    0.00384
 50 Pd    0.00126    0.00185   -0.00336
 51 Pd    0.00449   -0.00077    0.00284
 52 Pd   -0.00364   -0.01504   -0.00875
 53 Au    0.01641    0.00288   -0.01458
 54 Pd    0.00445   -0.00130   -0.00159
 55 Au   -0.02376    0.00246   -0.00404
 56 Pd   -0.00512    0.00707    0.01325
 57 Pd   -0.00978   -0.00105    0.00641
 58 Pd    0.00042   -0.00489   -0.00121
 59 Pd    0.00350   -0.00214   -0.00056
 60 Pd   -0.00339   -0.00414   -0.01241
 61 Pd   -0.00523    0.00269   -0.00980
 62 Pd    0.00381   -0.00612   -0.00235
 63 Pd    0.00064   -0.00418   -0.00852

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.544    61.543   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    288.404   288.404   1.2% |
Hamiltonian:                                33.137     0.140   0.0% |
 Atomic:                                     4.654     2.666   0.0% |
  XC Correction:                             1.988     1.988   0.0% |
 Calculate atomic Hamiltonians:             21.511    21.511   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.723     6.723   0.0% |
LCAO initialization:                       217.292     0.387   0.0% |
 LCAO eigensolver:                          11.184     0.005   0.0% |
  Calculate projections:                     0.170     0.170   0.0% |
  DenseAtomicCorrection:                     0.126     0.126   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           2.006     2.006   0.0% |
  Potential matrix:                          8.736     8.736   0.0% |
  Sum over cells:                            0.119     0.119   0.0% |
 LCAO to grid:                             203.429   203.429   0.8% |
 Set positions (LCAO WFS):                   2.292     0.567   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.278     1.278   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.071     1.071   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               23598.718   525.971   2.2% ||
 Davidson:                               20641.765  3960.782  16.3% |------|
  Apply H:                                1826.867  1798.878   7.4% |--|
   HMM T:                                   27.989    27.989   0.1% |
  Subspace diag:                          3336.543     0.048   0.0% |
   calc_h_matrix:                         2340.322   545.541   2.2% ||
    Apply H:                              1794.781  1765.899   7.3% |--|
     HMM T:                                 28.882    28.882   0.1% |
   diagonalize:                            123.237   123.237   0.5% |
   rotate_psi:                             872.935   872.935   3.6% ||
  calc. matrices:                         7505.126  3908.929  16.1% |-----|
   Apply H:                               3596.197  3540.607  14.6% |-----|
    HMM T:                                  55.590    55.590   0.2% |
  diagonalize:                            2468.672  2468.672  10.2% |---|
  rotate_psi:                             1543.775  1543.775   6.4% |--|
 Density:                                 1622.814     0.009   0.0% |
  Atomic density matrices:                   3.800     3.800   0.0% |
  Mix:                                     615.173   615.173   2.5% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                         1003.649  1003.640   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              731.084     3.625   0.0% |
  Atomic:                                   91.671    47.822   0.2% |
   XC Correction:                           43.849    43.849   0.2% |
  Calculate atomic Hamiltonians:           479.795   479.795   2.0% ||
  Communicate:                               0.935     0.935   0.0% |
  Poisson:                                   1.905     1.905   0.0% |
  XC 3D grid:                              153.153   153.153   0.6% |
 Orthonormalize:                            77.085     0.004   0.0% |
  calc_s_matrix:                            13.017    13.017   0.1% |
  inverse-cholesky:                          1.703     1.703   0.0% |
  projections:                              42.851    42.851   0.2% |
  rotate_psi_s:                             19.510    19.510   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      98.549    98.549   0.4% |
-------------------------------------------------------------------
Total:                                             24298.777 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:45:20 2023
