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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 13:34:45 2023
Arch:   x86_64
Pid:    79846
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.99 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Pd    PAu    PPd    Pd     Au       
                                                            
            Pd     Au    PPd    PAu    Au     Pd            
       Pd     Pd    APd    PPd    Pd     Pd                 
                          Pd     Au     Au     Pd           
               Pd    PAu    PPd    PAu    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    APd    PPd    APd    Pd                    
                                                            
            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 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 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 Pd    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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:42:41  -239.511393
iter:   2 13:45:32  -223.359870  -1.32  -1.20
iter:   3 13:48:23  -240.595986  -1.26  -1.26
iter:   4 13:51:16  -207.157663  -1.10  -1.24
iter:   5 13:54:08  -199.654050  -0.81  -1.42
iter:   6 13:57:01  -191.730151  -1.94  -1.74
iter:   7 13:59:58  -187.793904  -2.14  -1.80
iter:   8 14:02:58  -186.900471  -2.26  -1.86
iter:   9 14:05:59  -189.975721  -2.11  -1.93
iter:  10 14:09:04  -185.417488  -2.58  -1.90
iter:  11 14:12:06  -185.352499  -3.02  -2.07
iter:  12 14:15:09  -185.323209c -3.01  -2.13
iter:  13 14:18:07  -185.168815c -3.15  -2.20
iter:  14 14:21:05  -185.134619c -3.33  -2.38
iter:  15 14:24:01  -185.486559c -3.30  -2.47
iter:  16 14:26:54  -185.018210c -3.62  -2.39
iter:  17 14:29:47  -184.958833  -3.74  -2.65
iter:  18 14:32:40  -184.934107c -4.18  -2.83
iter:  19 14:35:34  -184.920663c -4.03  -2.90
iter:  20 14:38:28  -184.916414c -4.62  -3.04
iter:  21 14:41:22  -184.919162c -4.45  -3.10
iter:  22 14:44:16  -184.931571c -4.75  -3.08
iter:  23 14:47:08  -184.911670c -4.75  -3.05
iter:  24 14:50:03  -184.910737c -5.12  -3.32
iter:  25 14:52:56  -184.910464c -5.37  -3.35
iter:  26 14:55:53  -184.910248c -5.73  -3.49
iter:  27 14:58:49  -184.909910c -5.95  -3.57
iter:  28 15:01:48  -184.916473c -5.39  -3.65
iter:  29 15:04:58  -184.910102c -5.79  -3.43
iter:  30 15:08:04  -184.909772c -6.23  -3.92
iter:  31 15:11:07  -184.910038c -6.58  -3.98
iter:  32 15:14:08  -184.909944c -6.45  -4.07c
iter:  33 15:17:08  -184.909810c -6.85  -4.20c
iter:  34 15:20:16  -184.910012c -6.82  -4.28c
iter:  35 15:23:18  -184.909670c -7.20  -4.21c
iter:  36 15:26:26  -184.909544c -7.21  -4.35c
iter:  37 15:29:31  -184.909648c -7.51c -4.45c

Converged after 37 iterations.

Dipole moment: (-31.478718, 1.263878, -0.003667) |e|*Ang

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

Kinetic:       -310.427628
Potential:      +42.354251
External:        +0.000000
XC:             +89.128603
Entropy (-ST):   -3.467352
Local:           -4.231198
--------------------------
Free energy:   -186.643324
Extrapolated:  -184.909648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43629    1.42764
  0   476     -0.43119    1.40659
  0   477     -0.41227    1.32473
  0   478     -0.39093    1.22624

  1   475     -0.37591    1.15388
  1   476     -0.36691    1.10970
  1   477     -0.33976    0.97436
  1   478     -0.32596    0.90563


Fermi level: -0.34489

No gap

Forces in eV/Ang:
  0 Pd   -0.03082    0.08977   -0.04497
  1 Pd    0.09006   -0.11934    0.11806
  2 Pd    0.04071    0.11289   -0.02593
  3 Pd   -0.07747   -0.13042    0.09673
  4 Pd   -0.00922   -0.10596    0.19516
  5 Pd    0.13300    0.12476   -0.13346
  6 Pd    0.07364   -0.00252   -0.21092
  7 Pd   -0.07538    0.24670   -0.11626
  8 Au    0.27380   -0.28360   -0.20877
  9 Pd    0.14848    0.08110   -0.29326
 10 Pd   -0.20773    0.06414   -0.23636
 11 Pd   -0.05145    0.06573   -0.37411
 12 Pd    0.21428    0.04668    0.05596
 13 Au   -0.02941   -0.07636    0.64641
 14 Au   -0.03190   -0.03728    0.45900
 15 Pd    0.04375   -0.09672    0.11504
 16 Pd    0.07527   -0.11094    0.03207
 17 Pd    0.00107    0.05774   -0.07110
 18 Au    0.00377   -0.01050   -0.43513
 19 Pd    0.07632    0.00710   -0.17864
 20 Au    0.23198    0.10977   -0.21249
 21 Pd    0.02719   -0.28857    0.02027
 22 Au   -0.25943    0.04076   -0.00448
 23 Pd   -0.15793   -0.09215    0.23575
 24 Pd   -0.07764   -0.01965   -0.18996
 25 Pd   -0.13659    0.08217    0.22027
 26 Au    0.05071   -0.12017    0.21052
 27 Pd    0.07435    0.04018    0.10951
 28 Pd   -0.14605   -0.08786    0.07245
 29 Pd    0.04729    0.03454    0.00640
 30 Pd    0.08190   -0.17139    0.06197
 31 Pd    0.13222    0.17515    0.03694
 32 Pd   -0.04132    0.12736    0.07403
 33 Pd    0.08455   -0.10734    0.10920
 34 Pd    0.03765    0.13259    0.08676
 35 Pd   -0.09064   -0.12093    0.09955
 36 Pd   -0.08253   -0.15882    0.02057
 37 Pd    0.00958    0.12896   -0.14363
 38 Pd    0.00557    0.02754   -0.09225
 39 Pd   -0.07765    0.07106   -0.22882
 40 Au    0.27456    0.11558   -0.22590
 41 Pd   -0.00233    0.01493   -0.10403
 42 Pd   -0.20182   -0.19017   -0.18848
 43 Au   -0.12669    0.38612   -0.23235
 44 Pd   -0.06689    0.07087    0.10368
 45 Au   -0.13140   -0.07147    0.77038
 46 Pd   -0.12811    0.13843    0.05538
 47 Pd    0.06136    0.03609    0.09994
 48 Pd   -0.00436   -0.00730    0.04480
 49 Pd   -0.14962    0.06216   -0.07383
 50 Au   -0.09497   -0.16397   -0.42121
 51 Au    0.10477    0.18910   -0.44362
 52 Pd    0.02147   -0.00232    0.04745
 53 Pd    0.11897    0.00711    0.18938
 54 Pd   -0.00481    0.06466    0.05431
 55 Pd    0.02373   -0.15272    0.07577
 56 Pd    0.01300    0.00849   -0.04286
 57 Au   -0.14974   -0.22476   -0.03428
 58 Pd    0.02367   -0.04993   -0.19602
 59 Pd    0.19271    0.01296   -0.05100
 60 Pd   -0.01287   -0.02116   -0.02555
 61 Au   -0.07400    0.15930    0.44332
 62 Pd    0.07270   -0.03911    0.20176
 63 Pd   -0.14468   -0.06943    0.03986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699190    0.008977    9.995503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130043    2.445438   10.011806    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543871    0.011289    9.997407    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950818    2.444330   10.009673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376408    3.265900   12.336348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971865    0.831600   12.303486    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547165    3.276244   12.295740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113498    0.843794   12.305206    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.567181    1.609888   14.612788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973413    4.103730   14.604339    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356556    1.644662   14.610029    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790949    4.102193   14.596254    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236286    4.919412   16.956093    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.793153    2.449736   17.015139    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374140    4.911016   16.996398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962940    2.447700   16.962002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547328    4.903650   10.003207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958672    7.377890    9.992890    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377706    4.913695    9.956487    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803725    7.372827    9.982136    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.238056    8.202217   12.295584    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798813    5.705011   12.318859    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.351386    8.195317   12.316385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942772    5.724653   12.340407    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369565    6.551027   14.614669    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782435    9.018581   14.655692    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219929    6.540975   14.654717    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641058    9.014382   14.644616    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362725   -0.008786   16.957743    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638352    7.375570   16.951138    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547990   -0.017139   16.956695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809316    7.389631   16.954192    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373197    0.012736   10.007403    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804548    2.446638   10.010920    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868508    0.013259   10.008676    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274443    2.445279   10.009955    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694019    3.260614   12.318890    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284466    0.832020   12.302469    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215415    3.279250   12.307608    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788329    0.826230   12.293951    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242314    1.649806   14.611075    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633390    4.097113   14.623263    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.682090    1.619231   14.614817    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108367    4.134232   14.610430    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533111    4.921832   16.960866    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107897    2.450225   17.027536    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689461    4.928587   16.956036    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289643    2.460981   16.960492    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214422    4.914014   10.004480    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618661    7.378332    9.992617    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.692774    4.898347    9.957879    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131513    7.391026    9.955638    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541948    8.191008   12.321578    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132933    5.734579   12.335771    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051906    8.197706   12.322263    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635996    5.718596   12.324409    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053687    6.553841   14.629379    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.456178    8.987888   14.630237    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542168    6.547999   14.614063    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977836    9.011660   14.628565    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700985   -0.002116   16.947943    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.951165    7.388046   16.994830    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872013   -0.003911   16.970674    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106569    7.365173   16.954483    ( 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 15:33:54  -192.475061  -1.71
iter:   2 15:36:57  -220.880553  -1.40  -1.89
iter:   3 15:40:04  -188.061495  -2.02  -1.59
iter:   4 15:43:11  -185.598731  -2.54  -2.19
iter:   5 15:46:17  -185.308194  -3.23  -2.46
iter:   6 15:49:27  -185.228277c -3.42  -2.61
iter:   7 15:52:37  -185.197990c -3.96  -2.70
iter:   8 15:55:43  -185.250947c -3.67  -2.79
iter:   9 15:58:51  -185.154479c -4.15  -2.72
iter:  10 16:01:59  -185.151075c -4.48  -3.06
iter:  11 16:05:10  -185.148228c -5.04  -3.15
iter:  12 16:08:23  -185.145728c -5.14  -3.21
iter:  13 16:12:13  -185.144427c -4.85  -3.28
iter:  14 16:15:51  -185.151476c -5.22  -3.37
iter:  15 16:18:58  -185.144360c -5.22  -3.30
iter:  16 16:22:08  -185.143308c -5.88  -3.42
iter:  17 16:25:16  -185.142799c -5.86  -3.56
iter:  18 16:28:27  -185.142477c -5.79  -3.63
iter:  19 16:31:41  -185.142166c -5.93  -3.71
iter:  20 16:34:49  -185.143490c -5.93  -3.78
iter:  21 16:38:11  -185.142054c -6.24  -3.75
iter:  22 16:41:30  -185.142382c -6.40  -3.86
iter:  23 16:44:49  -185.142221c -6.49  -4.00c
iter:  24 16:48:12  -185.142288c -6.74  -4.09c
iter:  25 16:51:38  -185.142297c -7.00  -4.15c
iter:  26 16:55:08  -185.142675c -7.00  -4.19c
iter:  27 16:58:29  -185.142166c -6.83  -4.14c
iter:  28 17:01:50  -185.142463c -7.02  -4.09c
iter:  29 17:05:21  -185.142445c -7.32  -4.37c
iter:  30 17:08:47  -185.142516c -7.71c -4.46c

Converged after 30 iterations.

Dipole moment: (-33.023352, 1.231475, -0.012941) |e|*Ang

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

Kinetic:       -323.757325
Potential:      +53.414169
External:        +0.000000
XC:             +91.180912
Entropy (-ST):   -3.470834
Local:           -4.244855
--------------------------
Free energy:   -186.877933
Extrapolated:  -185.142516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44494    1.43700
  0   476     -0.43636    1.40165
  0   477     -0.41691    1.31706
  0   478     -0.39790    1.22914

  1   475     -0.38254    1.15522
  1   476     -0.37272    1.10701
  1   477     -0.34881    0.98787
  1   478     -0.33597    0.92380


Fermi level: -0.35124

No gap

Forces in eV/Ang:
  0 Pd    0.01032    0.01823   -0.04119
  1 Pd    0.00842   -0.03291    0.01590
  2 Pd   -0.00331    0.05672   -0.05786
  3 Pd    0.03032   -0.02073    0.01583
  4 Pd    0.00145    0.01772   -0.11740
  5 Pd    0.04075    0.01359   -0.10462
  6 Pd   -0.00924   -0.00620   -0.03391
  7 Pd   -0.00480   -0.00188   -0.02597
  8 Au   -0.19075    0.13879    0.09481
  9 Pd   -0.01784   -0.00520    0.04591
 10 Pd    0.18822    0.01818    0.05553
 11 Pd   -0.02798   -0.07676    0.09469
 12 Pd    0.02797   -0.04760    0.02846
 13 Au    0.03959   -0.04980    0.17928
 14 Au    0.02680    0.02670    0.15376
 15 Pd   -0.04965   -0.03501   -0.00948
 16 Pd   -0.00352    0.00094    0.03167
 17 Pd    0.01612   -0.00178   -0.01841
 18 Au   -0.01638   -0.03155   -0.16684
 19 Pd   -0.00598    0.01130   -0.03074
 20 Au   -0.09809    0.01062    0.07541
 21 Pd   -0.03064    0.01396   -0.11133
 22 Au    0.12085   -0.01242   -0.09577
 23 Pd    0.02236   -0.05560   -0.09718
 24 Pd   -0.01680   -0.00469    0.10408
 25 Pd    0.02629   -0.03910   -0.03895
 26 Au   -0.03174    0.08276   -0.02294
 27 Pd   -0.02490   -0.08650    0.00278
 28 Pd   -0.01671   -0.01285    0.02427
 29 Pd    0.04403    0.01822    0.04744
 30 Pd    0.02530   -0.02033    0.06335
 31 Pd   -0.00014    0.02418    0.02674
 32 Pd   -0.02757    0.02676   -0.00185
 33 Pd   -0.00699    0.01127    0.04852
 34 Pd    0.03199    0.03863    0.03244
 35 Pd   -0.02901   -0.03569    0.01399
 36 Pd   -0.01509    0.02135   -0.07014
 37 Pd   -0.04407    0.00991   -0.11420
 38 Pd    0.00391   -0.00628   -0.09048
 39 Pd    0.02182   -0.01056    0.00293
 40 Au   -0.18560   -0.03387    0.08685
 41 Pd    0.01001   -0.01698   -0.00861
 42 Pd    0.17973    0.06060    0.05220
 43 Au    0.04864   -0.25488    0.15551
 44 Pd   -0.04692   -0.01068   -0.03297
 45 Au    0.01620    0.00333    0.16991
 46 Pd   -0.03066    0.03207    0.01380
 47 Pd    0.00029    0.02040    0.02637
 48 Pd   -0.01161    0.00069    0.01230
 49 Pd    0.02027   -0.01214   -0.06427
 50 Au    0.02580   -0.01285   -0.15808
 51 Au   -0.01752    0.01438   -0.18535
 52 Pd   -0.07831    0.03378   -0.04995
 53 Pd   -0.05758    0.07425   -0.25921
 54 Pd    0.06099   -0.03699   -0.09947
 55 Pd    0.07999   -0.04999   -0.03985
 56 Pd   -0.08393    0.04340   -0.01501
 57 Au    0.09443    0.11825    0.05443
 58 Pd    0.11430    0.08483    0.10932
 59 Pd   -0.05680   -0.04994    0.07245
 60 Pd   -0.01030    0.02957    0.02795
 61 Au   -0.01754    0.00486    0.17962
 62 Pd   -0.02743    0.02856    0.00116
 63 Pd   -0.05289   -0.03733    0.01192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699658    0.012403    9.990607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132500    2.440024   10.015510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544276    0.018948    9.991200    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952430    2.439923   10.012985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376385    3.265749   12.328219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978303    0.835196   12.290705    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547575    3.275584   12.288577    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111665    0.848052   12.300535    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.553193    1.618547   14.618432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974318    4.104675   14.603610    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371484    1.647621   14.611279    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787247    4.095763   14.598906    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242921    4.915531   16.959924    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796550    2.443421   17.044567    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376224    4.912993   17.019918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958804    2.442485   16.963134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548335    4.901745   10.006926    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960290    7.378754    9.989783    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376149    4.910376    9.932100    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804507    7.374075    9.975868    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.232506    8.205247   12.299236    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796263    5.701197   12.308181    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.358700    8.194819   12.306805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942146    5.717478   12.335015    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366500    6.550208   14.621571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782581    9.016184   14.655796    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.217695    6.547019   14.656234    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639928    9.006526   14.646865    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358436   -0.011643   16.961455    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643571    7.378000   16.955959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551975   -0.022243   16.964095    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811683    7.395185   16.957510    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369718    0.017684   10.008554    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805378    2.445823   10.017700    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872359    0.019480   10.013458    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269933    2.439560   10.013137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691036    3.259871   12.312303    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280266    0.835326   12.288554    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215903    3.279123   12.296971    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789094    0.826462   12.290119    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228850    1.648528   14.615621    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634341    4.095698   14.620535    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696282    1.621817   14.616599    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.110909    4.115906   14.621670    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527253    4.922049   16.959463    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107137    2.449269   17.058268    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684112    4.934262   16.958402    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290778    2.463654   16.964909    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213192    4.913952   10.006507    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.617976    7.378248    9.984912    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.693622    4.894119    9.934610    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131662    7.395859    9.929261    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534567    8.194317   12.317478    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129365    5.742072   12.313471    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057869    8.195202   12.313375    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644358    5.710886   12.321822    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045596    6.558299   14.627118    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462846    8.995569   14.635019    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553931    6.555514   14.621376    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975674    9.006940   14.634833    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699731    0.000436   16.950256    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948091    7.391397   17.020633    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870601   -0.001783   16.974424    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.098716    7.360219   16.956384    ( 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 17:13:32  -187.220911  -2.40
iter:   2 17:16:51  -197.542037  -1.99  -2.16
iter:   3 17:20:24  -186.009583  -2.44  -1.82
iter:   4 17:23:52  -185.280195  -3.15  -2.46
iter:   5 17:27:13  -185.222529  -3.85  -2.87
iter:   6 17:30:27  -185.209584c -4.25  -3.03
iter:   7 17:33:31  -185.205572c -4.94  -3.14
iter:   8 17:36:31  -185.203028c -4.74  -3.25
iter:   9 17:39:33  -185.200260c -4.98  -3.36
iter:  10 17:42:44  -185.201017c -5.63  -3.54
iter:  11 17:45:59  -185.199765c -5.70  -3.55
iter:  12 17:49:14  -185.200296c -5.72  -3.65
iter:  13 17:52:21  -185.199416c -5.80  -3.76
iter:  14 17:55:33  -185.199461c -6.45  -3.90
iter:  15 17:58:48  -185.199187c -6.57  -4.02c
iter:  16 18:02:06  -185.199239c -6.41  -3.97
iter:  17 18:05:21  -185.198841c -6.55  -4.18c
iter:  18 18:08:29  -185.198991c -6.83  -4.12c
iter:  19 18:11:38  -185.198890c -7.27  -4.40c
iter:  20 18:14:49  -185.198969c -7.03  -4.44c
iter:  21 18:17:56  -185.198926c -7.60c -4.62c

Converged after 21 iterations.

Dipole moment: (-32.555909, 0.272712, -0.018494) |e|*Ang

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

Kinetic:       -328.969388
Potential:      +57.639240
External:        +0.000000
XC:             +92.176392
Entropy (-ST):   -3.470933
Local:           -4.309704
--------------------------
Free energy:   -186.934393
Extrapolated:  -185.198926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45100    1.44083
  0   476     -0.44007    1.39576
  0   477     -0.42217    1.31775
  0   478     -0.40432    1.23535

  1   475     -0.38675    1.15086
  1   476     -0.37652    1.10054
  1   477     -0.35358    0.98615
  1   478     -0.34134    0.92511


Fermi level: -0.35635

No gap

Forces in eV/Ang:
  0 Pd    0.02274   -0.01230   -0.06018
  1 Pd   -0.01438    0.01422   -0.03849
  2 Pd   -0.01468   -0.01892   -0.04613
  3 Pd    0.03070    0.03150   -0.05922
  4 Pd    0.00552    0.04967   -0.07806
  5 Pd   -0.02426   -0.02838    0.07973
  6 Pd   -0.03651    0.01234    0.05503
  7 Pd    0.01575   -0.04483    0.02092
  8 Au    0.00526    0.02239    0.06335
  9 Pd   -0.00811   -0.02155    0.08722
 10 Pd    0.01246   -0.00479    0.07783
 11 Pd   -0.00361   -0.00767    0.13117
 12 Pd   -0.02985   -0.02606   -0.00015
 13 Au    0.00071   -0.00138    0.10774
 14 Au    0.02003    0.00080    0.06861
 15 Pd   -0.01745    0.00126   -0.02874
 16 Pd   -0.01326    0.01798   -0.02307
 17 Pd    0.00352   -0.00988   -0.00987
 18 Au   -0.01043   -0.00888   -0.11145
 19 Pd    0.00305    0.01152   -0.02314
 20 Au   -0.01304   -0.01644    0.01209
 21 Pd   -0.02517    0.03905   -0.04399
 22 Au    0.02211   -0.01883   -0.00765
 23 Pd    0.04193    0.01356   -0.08234
 24 Pd    0.01225   -0.01298    0.09677
 25 Pd    0.01059   -0.01173   -0.04481
 26 Au   -0.06186   -0.02466   -0.04703
 27 Pd   -0.00671    0.05302   -0.04944
 28 Pd    0.01635    0.01076    0.01568
 29 Pd   -0.00398   -0.00648    0.06569
 30 Pd   -0.00556    0.02055    0.03494
 31 Pd   -0.02042   -0.01860    0.03178
 32 Pd    0.00665   -0.01893   -0.05160
 33 Pd   -0.02472    0.02707   -0.02676
 34 Pd   -0.00512   -0.02335   -0.03807
 35 Pd    0.00974    0.02428   -0.06792
 36 Pd    0.03134    0.06392   -0.03434
 37 Pd   -0.00712   -0.03920    0.07515
 38 Pd   -0.00950   -0.00028    0.02896
 39 Pd    0.01729   -0.02472    0.05484
 40 Au    0.00463    0.00226    0.06632
 41 Pd   -0.01358   -0.03246   -0.00041
 42 Pd    0.00544    0.02278    0.05936
 43 Au    0.02147   -0.01634    0.03272
 44 Pd   -0.00934   -0.01594   -0.02040
 45 Au    0.01691    0.00578    0.12086
 46 Pd    0.00427   -0.01158    0.00443
 47 Pd   -0.00272    0.00279   -0.00890
 48 Pd    0.00466    0.01467   -0.02485
 49 Pd    0.01449   -0.00998   -0.01377
 50 Au    0.01644   -0.00092   -0.11001
 51 Au   -0.01330    0.00687   -0.13829
 52 Pd   -0.00881   -0.00713   -0.04339
 53 Pd   -0.03140    0.00073   -0.08212
 54 Pd    0.01376   -0.02180   -0.06865
 55 Pd    0.02246    0.02080   -0.05697
 56 Pd    0.04986   -0.02765   -0.04849
 57 Au    0.01975    0.03083    0.02786
 58 Pd   -0.01206   -0.00242    0.05124
 59 Pd   -0.01039    0.00839    0.01598
 60 Pd   -0.00279    0.02655    0.02008
 61 Au   -0.00410   -0.01890    0.12329
 62 Pd   -0.02529    0.01516    0.01528
 63 Pd   -0.00412   -0.00605    0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702732    0.012796    9.980048    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132207    2.438850   10.012655    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542734    0.020377    9.982139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956738    2.441446   10.006995    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377063    3.271700   12.315563    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978635    0.833719   12.295262    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543296    3.276969   12.291580    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112509    0.845472   12.300606    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549978    1.623223   14.627948    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974639    4.102709   14.613111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377971    1.648661   14.620731    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784842    4.092489   14.615235    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243147    4.910687   16.961904    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797864    2.440050   17.076115    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379599    4.913667   17.042344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955004    2.439791   16.960507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547482    4.902612   10.005570    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961455    7.378178    9.986637    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374105    4.907703    9.903647    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805788    7.376217    9.968833    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.230039    8.205052   12.300915    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791961    5.702881   12.297863    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.362945    8.192334   12.301718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946477    5.715669   12.323210    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366336    6.547960   14.636296    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783122    9.014162   14.651293    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.208696    6.545348   14.651952    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639065    9.010734   14.641849    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357835   -0.011996   16.965655    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645549    7.378378   16.966965    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553465   -0.022791   16.972388    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810827    7.396214   16.963486    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368874    0.018078   10.002534    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802957    2.448409   10.017668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873541    0.019842   10.010890    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268730    2.439617   10.005926    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693470    3.267141   12.305014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277605    0.832284   12.291941    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214854    3.279227   12.295806    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791220    0.823696   12.294367    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225775    1.649114   14.624960    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632874    4.090792   14.618604    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701546    1.624661   14.624097    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.114003    4.108725   14.629196    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523056    4.920469   16.956829    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108194    2.449150   17.093022    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681549    4.936039   16.960387    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291316    2.465409   16.966252    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213281    4.915871   10.004290    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618607    7.377291    9.979290    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.695546    4.891067    9.906919    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130653    7.400151    9.896262    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530426    8.194716   12.310189    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124435    5.745361   12.294285    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062206    8.191641   12.300690    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.651085    5.709410   12.313517    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049084    6.556464   14.619269    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467273    9.001400   14.640572    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.557385    6.557981   14.630033    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974712    9.006195   14.639274    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698736    0.004969   16.953778    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945724    7.391352   17.051349    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867080    0.000897   16.979496    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.093846    7.356830   16.958024    ( 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 18:22:52  -186.461716  -2.46
iter:   2 18:25:56  -187.256650  -2.38  -2.24
iter:   3 18:29:03  -186.655729  -2.75  -2.22
iter:   4 18:32:14  -185.262549  -3.57  -2.26
iter:   5 18:35:19  -185.246333  -4.31  -3.01
iter:   6 18:38:18  -185.237549c -4.40  -3.10
iter:   7 18:41:20  -185.234125c -4.79  -3.23
iter:   8 18:44:20  -185.232127c -5.00  -3.38
iter:   9 18:47:22  -185.231629c -5.60  -3.49
iter:  10 18:50:26  -185.232865c -5.47  -3.57
iter:  11 18:53:32  -185.232417c -5.52  -3.63
iter:  12 18:56:33  -185.231770c -5.83  -3.54
iter:  13 18:59:35  -185.230970c -6.27  -3.85
iter:  14 19:02:32  -185.230810c -6.24  -3.98
iter:  15 19:05:36  -185.230675c -6.59  -4.11c
iter:  16 19:08:42  -185.230567c -6.44  -4.17c
iter:  17 19:11:48  -185.230365c -6.90  -4.35c
iter:  18 19:14:53  -185.230622c -7.12  -4.29c
iter:  19 19:18:00  -185.230485c -7.58c -4.45c

Converged after 19 iterations.

Dipole moment: (-33.038211, -0.249796, -0.018909) |e|*Ang

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

Kinetic:       -337.140014
Potential:      +64.451742
External:        +0.000000
XC:             +93.500863
Entropy (-ST):   -3.466335
Local:           -4.309908
--------------------------
Free energy:   -186.963652
Extrapolated:  -185.230485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45675    1.44193
  0   476     -0.44418    1.38996
  0   477     -0.42840    1.32112
  0   478     -0.41075    1.23985

  1   475     -0.39042    1.14202
  1   476     -0.38031    1.09217
  1   477     -0.35875    0.98460
  1   478     -0.34640    0.92303


Fermi level: -0.36183

No gap

Forces in eV/Ang:
  0 Pd   -0.00064   -0.00610   -0.01714
  1 Pd   -0.00192    0.01493   -0.02925
  2 Pd    0.00871   -0.02531   -0.00222
  3 Pd   -0.01289    0.00791   -0.02919
  4 Pd   -0.00701    0.02568    0.02312
  5 Pd   -0.01768    0.00696    0.04536
  6 Pd    0.00358    0.00113    0.04417
  7 Pd   -0.00070   -0.01105    0.01428
  8 Au    0.01989   -0.02762    0.03215
  9 Pd    0.02853    0.01528    0.01398
 10 Pd   -0.02943    0.02041    0.03193
 11 Pd   -0.01582    0.00136    0.05080
 12 Pd   -0.02316    0.01004   -0.00775
 13 Au   -0.01949    0.01460    0.04806
 14 Au   -0.01050   -0.01352    0.02896
 15 Pd    0.01602    0.01994    0.01870
 16 Pd   -0.01194    0.01121   -0.04634
 17 Pd   -0.00358   -0.00370   -0.02046
 18 Au    0.01114    0.02677   -0.06058
 19 Pd    0.00471   -0.00094   -0.02747
 20 Au    0.04036   -0.02649   -0.04733
 21 Pd   -0.01629   -0.00303    0.00409
 22 Au   -0.04551   -0.00809    0.03471
 23 Pd    0.01720    0.02024    0.01150
 24 Pd   -0.03539   -0.00465    0.04079
 25 Pd   -0.00418    0.01148    0.01075
 26 Au    0.04254   -0.03185   -0.00647
 27 Pd    0.01763   -0.00304   -0.00440
 28 Pd    0.00629    0.00279    0.01116
 29 Pd   -0.03764   -0.01636   -0.02698
 30 Pd   -0.02135    0.00900    0.00181
 31 Pd   -0.00724   -0.01030    0.01549
 32 Pd    0.00270   -0.00490   -0.02637
 33 Pd    0.00102    0.00280   -0.03253
 34 Pd   -0.00455   -0.01133   -0.03574
 35 Pd    0.01213    0.01323   -0.03200
 36 Pd    0.01320    0.01400   -0.01604
 37 Pd    0.03538   -0.00715    0.05766
 38 Pd   -0.00630   -0.00254    0.05780
 39 Pd   -0.00925    0.00759    0.03032
 40 Au    0.04110    0.02400    0.03645
 41 Pd    0.00175    0.01889   -0.01539
 42 Pd   -0.02615    0.00721    0.03150
 43 Au   -0.02141    0.05726   -0.02751
 44 Pd    0.01763   -0.00678    0.02144
 45 Au    0.00194    0.00774    0.05084
 46 Pd    0.00512   -0.02525   -0.01101
 47 Pd    0.00754   -0.00247    0.00900
 48 Pd    0.00711    0.00869   -0.03283
 49 Pd    0.00186   -0.00174   -0.00749
 50 Au   -0.00022    0.01496   -0.05905
 51 Au    0.00010   -0.01113   -0.06982
 52 Pd    0.01438   -0.04708   -0.01820
 53 Pd    0.02475   -0.01273    0.00112
 54 Pd    0.00566    0.00668   -0.02611
 55 Pd   -0.02857    0.02385   -0.04145
 56 Pd    0.01291   -0.00858   -0.02887
 57 Au   -0.03129   -0.05004   -0.01978
 58 Pd   -0.01640   -0.01690   -0.02875
 59 Pd    0.02190   -0.01849    0.01781
 60 Pd    0.00162   -0.00278    0.00465
 61 Au   -0.00280   -0.00250    0.03526
 62 Pd    0.00335   -0.01298    0.03296
 63 Pd    0.01123    0.01057   -0.00339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703476    0.012793    9.974349    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132367    2.439402   10.008923    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543587    0.019069    9.978388    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956479    2.441923   10.002516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376295    3.276488   12.313600    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977768    0.835019   12.299302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542831    3.277265   12.296592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112256    0.844160   12.301521    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548129    1.623092   14.635914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978487    4.104412   14.617245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379422    1.652209   14.627622    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781401    4.090300   14.626641    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241475    4.909943   16.962174    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796450    2.439800   17.095645    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379504    4.912564   17.056174    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955217    2.440686   16.962515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545868    4.903962   10.000034    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961631    7.377698    9.982594    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374740    4.909849    9.884091    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806777    7.376856    9.962391    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233156    8.202112   12.296221    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788217    5.702307   12.293520    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.360007    8.190550   12.302851    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949747    5.716316   12.320514    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361000    6.546683   14.646822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782908    9.014539   14.651454    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.211714    6.542418   14.650251    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640823    9.009294   14.640571    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357683   -0.012283   16.968850    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642233    7.376852   16.966987    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551840   -0.022740   16.976159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810087    7.396201   16.967591    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368255    0.018553    9.997926    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802650    2.449289   10.014882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874087    0.019765   10.006670    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269089    2.440142   10.000775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695126    3.270607   12.299679    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280647    0.831309   12.297083    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213906    3.278848   12.300697    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790757    0.824052   12.298661    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226876    1.651938   14.633209    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633017    4.091840   14.615629    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702973    1.627114   14.630570    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112648    4.109723   14.630263    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523123    4.919189   16.958597    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108671    2.450006   17.113771    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680532    4.934299   16.959874    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292621    2.466069   16.968671    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213943    4.917430    9.999916    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619022    7.376750    9.975298    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696271    4.891558    9.887986    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130342    7.400550    9.874022    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529590    8.189413   12.305136    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125589    5.746216   12.284560    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065356    8.191047   12.292241    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650798    5.710556   12.305512    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049565    6.556004   14.613257    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.465943    8.998254   14.640392    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558810    6.558189   14.630182    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976602    9.002434   14.644183    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698444    0.006244   16.955758    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.944188    7.391616   17.068400    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866310    0.000344   16.985589    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.092542    7.356368   16.958346    ( 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 19:22:27  -185.731416  -2.85
iter:   2 19:25:32  -186.262321  -2.83  -2.44
iter:   3 19:28:39  -185.797008  -3.11  -2.36
iter:   4 19:31:48  -185.256343  -3.94  -2.43
iter:   5 19:34:56  -185.249459  -4.69  -3.18
iter:   6 19:38:04  -185.244891c -4.79  -3.26
iter:   7 19:41:16  -185.243023c -5.05  -3.43
iter:   8 19:44:23  -185.242636c -5.64  -3.62
iter:   9 19:47:29  -185.243017c -6.01  -3.67
iter:  10 19:50:34  -185.242362c -5.90  -3.75
iter:  11 19:53:42  -185.242661c -5.90  -3.70
iter:  12 19:56:49  -185.242271c -6.53  -3.96
iter:  13 19:59:49  -185.242158c -6.86  -4.09c
iter:  14 20:02:55  -185.241995c -6.85  -4.12c
iter:  15 20:06:04  -185.242164c -6.82  -4.22c
iter:  16 20:09:11  -185.241771c -7.04  -4.20c
iter:  17 20:12:16  -185.241974c -7.22  -4.33c
iter:  18 20:15:21  -185.241883c -7.30  -4.35c
iter:  19 20:18:28  -185.241913c -7.54c -4.53c

Converged after 19 iterations.

Dipole moment: (-33.096896, -0.382821, -0.018086) |e|*Ang

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

Kinetic:       -342.006623
Potential:      +68.503227
External:        +0.000000
XC:             +94.332644
Entropy (-ST):   -3.462305
Local:           -4.340009
--------------------------
Free energy:   -186.973066
Extrapolated:  -185.241913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45889    1.44113
  0   476     -0.44633    1.38917
  0   477     -0.43120    1.32315
  0   478     -0.41350    1.24181

  1   475     -0.39169    1.13675
  1   476     -0.38213    1.08960
  1   477     -0.36110    0.98466
  1   478     -0.34836    0.92116


Fermi level: -0.36417

No gap

Forces in eV/Ang:
  0 Pd   -0.00512   -0.00575    0.01845
  1 Pd    0.00277    0.01239   -0.00746
  2 Pd    0.00657   -0.01101    0.01577
  3 Pd   -0.01424    0.01410    0.00565
  4 Pd   -0.00179    0.00750    0.01270
  5 Pd   -0.00944    0.01368    0.02166
  6 Pd    0.01201    0.00087    0.01289
  7 Pd    0.00647   -0.00656    0.00711
  8 Au    0.02543   -0.01590    0.01463
  9 Pd   -0.00431    0.00729    0.00884
 10 Pd   -0.02925   -0.00369    0.02052
 11 Pd   -0.00022    0.02486    0.01815
 12 Pd   -0.02257    0.00738   -0.00240
 13 Au   -0.00472    0.00568    0.00841
 14 Au   -0.01573    0.00167    0.01099
 15 Pd    0.01206    0.01416    0.03196
 16 Pd    0.00398   -0.00194   -0.03013
 17 Pd   -0.00367    0.00170   -0.01506
 18 Au    0.00704    0.01186   -0.00157
 19 Pd   -0.00938    0.00259   -0.00815
 20 Au    0.00348   -0.00845   -0.02196
 21 Pd   -0.00792   -0.00706    0.02117
 22 Au   -0.00767   -0.00180    0.01870
 23 Pd    0.00478   -0.00205   -0.00020
 24 Pd    0.01271    0.00037    0.02271
 25 Pd    0.01008   -0.01488    0.00464
 26 Au   -0.01243   -0.01399   -0.01598
 27 Pd    0.00464    0.00980   -0.00120
 28 Pd    0.00326   -0.00125   -0.00269
 29 Pd   -0.02109   -0.00989   -0.03812
 30 Pd   -0.01531    0.00664   -0.00526
 31 Pd   -0.01009   -0.01570   -0.00256
 32 Pd    0.01178    0.00300   -0.00039
 33 Pd    0.00425    0.00339   -0.00120
 34 Pd   -0.00838   -0.00461    0.00101
 35 Pd    0.00702    0.01006    0.00660
 36 Pd    0.00566    0.00840   -0.01918
 37 Pd    0.00867    0.00331    0.02663
 38 Pd   -0.00776   -0.00412    0.02447
 39 Pd    0.00474    0.01364    0.00940
 40 Au    0.02338   -0.01756    0.02556
 41 Pd    0.00498    0.01480   -0.01307
 42 Pd   -0.02533    0.00691    0.01511
 43 Au   -0.00232    0.04798   -0.02683
 44 Pd    0.01396    0.00263    0.01599
 45 Au    0.00306    0.00996   -0.00373
 46 Pd    0.00808   -0.01589   -0.01833
 47 Pd   -0.00254    0.00037    0.01708
 48 Pd    0.00250   -0.01266   -0.01892
 49 Pd    0.01446   -0.00096   -0.02629
 50 Au   -0.00640    0.01216   -0.01154
 51 Au    0.00222   -0.00501   -0.01804
 52 Pd    0.00364   -0.01628   -0.02473
 53 Pd    0.01698   -0.02046   -0.00223
 54 Pd    0.01238    0.01288   -0.02851
 55 Pd   -0.01582   -0.00097   -0.04614
 56 Pd    0.02029   -0.01299   -0.02263
 57 Au   -0.00337   -0.01184   -0.02264
 58 Pd   -0.02509   -0.02508   -0.01823
 59 Pd   -0.00702    0.00388    0.02196
 60 Pd    0.00381   -0.01097    0.00949
 61 Au   -0.00348   -0.00835   -0.00728
 62 Pd   -0.00337   -0.01161    0.01079
 63 Pd    0.00949    0.00458   -0.01257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703147    0.012154    9.974653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132840    2.440972   10.006873    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544668    0.017667    9.978786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954812    2.443858   10.001973    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375853    3.279188   12.313511    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976553    0.837325   12.302674    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544159    3.277446   12.299623    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113050    0.842781   12.302560    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549367    1.622170   14.641235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978866    4.105810   14.620264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377579    1.652909   14.633107    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780093    4.092332   14.633603    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238119    4.910235   16.962191    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795751    2.440036   17.104497    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377629    4.912708   17.063351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956430    2.442549   16.967305    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545879    4.904135    9.994545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961338    7.377755    9.979159    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375708    4.911781    9.876290    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805755    7.377528    9.959034    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233650    8.200168   12.292546    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785705    5.701371   12.294006    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.359221    8.189625   12.304840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951647    5.715748   12.318633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361034    6.546281   14.654164    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784464    9.012252   14.651692    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210469    6.540327   14.647277    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641736    9.009563   14.639944    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357954   -0.012637   16.969691    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638787    7.375213   16.962409    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549507   -0.021973   16.977220    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808460    7.394255   16.968776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369437    0.019310    9.996381    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803021    2.450166   10.014286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873388    0.019421   10.005775    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269900    2.441388   10.000126    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696316    3.273104   12.294785    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282301    0.831478   12.301355    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212584    3.278123   12.304703    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791498    0.825861   12.301339    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228744    1.650092   14.640032    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633790    4.093924   14.612888    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701564    1.629356   14.635126    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112415    4.114238   14.628391    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524584    4.919042   16.960951    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109400    2.451648   17.121295    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681049    4.931906   16.957374    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292662    2.466510   16.971932    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214384    4.916209    9.996114    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621312    7.376332    9.969926    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.695877    4.893216    9.879097    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130372    7.400156    9.862957    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529111    8.185931   12.299735    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127649    5.744360   12.278870    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068550    8.192240   12.284817    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.649349    5.710342   12.296392    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051835    6.554425   14.608150    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.465983    8.996844   14.637821    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556824    6.555595   14.628845    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975685    9.001429   14.649300    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698774    0.005460   16.957930    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.943086    7.390572   17.074410    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865321   -0.001104   16.988918    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.092942    7.356492   16.956855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:22:55  -185.479816  -3.20
iter:   2 20:26:03  -186.818452  -3.03  -2.62
iter:   3 20:29:10  -185.313210  -3.30  -2.24
iter:   4 20:32:15  -185.251690  -4.30  -2.93
iter:   5 20:35:20  -185.249475c -4.90  -3.41
iter:   6 20:38:29  -185.247438c -5.20  -3.46
iter:   7 20:41:42  -185.246823c -5.40  -3.66
iter:   8 20:44:40  -185.246629c -6.05  -3.81
iter:   9 20:47:47  -185.246939c -6.29  -3.85
iter:  10 20:50:54  -185.246225c -6.25  -3.94
iter:  11 20:54:03  -185.246632c -6.25  -3.99
iter:  12 20:57:08  -185.246448c -6.95  -4.25c
iter:  13 21:00:11  -185.246539c -7.16  -4.31c
iter:  14 21:03:02  -185.246331c -6.89  -4.34c
iter:  15 21:05:57  -185.246427c -7.22  -4.50c
iter:  16 21:08:56  -185.246263c -7.46c -4.58c

Converged after 16 iterations.

Dipole moment: (-33.343305, -0.228749, -0.018353) |e|*Ang

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

Kinetic:       -343.672835
Potential:      +69.830831
External:        +0.000000
XC:             +94.665377
Entropy (-ST):   -3.460582
Local:           -4.339344
--------------------------
Free energy:   -186.976554
Extrapolated:  -185.246263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46051    1.44027
  0   476     -0.44852    1.39069
  0   477     -0.43328    1.32427
  0   478     -0.41551    1.24263

  1   475     -0.39300    1.13421
  1   476     -0.38375    1.08856
  1   477     -0.36286    0.98433
  1   478     -0.35021    0.92125


Fermi level: -0.36599

No gap

Forces in eV/Ang:
  0 Pd   -0.00432    0.00113    0.02845
  1 Pd    0.00307    0.00255    0.00384
  2 Pd    0.00552    0.00101    0.01654
  3 Pd   -0.00393    0.00539    0.01560
  4 Pd    0.00463   -0.01194    0.02723
  5 Pd    0.00589   -0.00060    0.00140
  6 Pd    0.00431   -0.00161   -0.00233
  7 Pd    0.00300    0.01102    0.01638
  8 Au   -0.00482    0.00636    0.00489
  9 Pd   -0.00825   -0.00223    0.00204
 10 Pd   -0.00349    0.00101    0.00169
 11 Pd    0.00463   -0.00573   -0.01019
 12 Pd   -0.00392    0.00408    0.00134
 13 Au    0.00043    0.00165   -0.00551
 14 Au   -0.01085   -0.00365    0.01465
 15 Pd    0.00419    0.00404    0.03417
 16 Pd    0.00797   -0.00429   -0.01634
 17 Pd    0.00098    0.00163   -0.00696
 18 Au    0.00533    0.00358    0.01609
 19 Pd   -0.00364   -0.00254    0.00684
 20 Au    0.01549   -0.00492   -0.01087
 21 Pd    0.00555   -0.00472    0.01067
 22 Au   -0.01093   -0.00395    0.01765
 23 Pd   -0.00486    0.00148    0.01076
 24 Pd   -0.00163    0.00542   -0.01480
 25 Pd   -0.00021    0.00294    0.00651
 26 Au    0.00984    0.00025   -0.01740
 27 Pd    0.00393   -0.00857   -0.00869
 28 Pd   -0.00313   -0.00688   -0.00537
 29 Pd   -0.00115   -0.00473   -0.03782
 30 Pd   -0.00449   -0.00013   -0.00125
 31 Pd   -0.00193   -0.00561    0.00032
 32 Pd    0.00543    0.01171    0.00895
 33 Pd    0.00057    0.00332    0.00873
 34 Pd   -0.00328    0.00356    0.01331
 35 Pd    0.00267   -0.00045    0.01747
 36 Pd    0.00446   -0.00729    0.00762
 37 Pd   -0.00119    0.00252    0.01015
 38 Pd   -0.00491   -0.00111    0.01451
 39 Pd    0.00059    0.01420    0.00385
 40 Au   -0.00376    0.00671    0.01155
 41 Pd   -0.00368    0.00243   -0.00471
 42 Pd    0.00455    0.00272   -0.00468
 43 Au    0.00640   -0.00577   -0.01721
 44 Pd    0.00102    0.00301    0.01320
 45 Au    0.00017    0.00385   -0.02619
 46 Pd   -0.00072   -0.00035   -0.01534
 47 Pd   -0.00390    0.00260    0.01907
 48 Pd   -0.00875   -0.00937   -0.00846
 49 Pd    0.00007    0.00600   -0.02520
 50 Au    0.00182    0.00542   -0.00761
 51 Au    0.00604   -0.00510   -0.00738
 52 Pd    0.01270    0.00008    0.00169
 53 Pd    0.00503   -0.00948   -0.00194
 54 Pd   -0.01132    0.00410    0.00030
 55 Pd   -0.00512    0.00560   -0.01008
 56 Pd   -0.01224    0.01020   -0.02283
 57 Au   -0.00470   -0.00634   -0.01847
 58 Pd   -0.00032   -0.00123   -0.01970
 59 Pd   -0.00011   -0.00421   -0.00116
 60 Pd    0.00473   -0.00709    0.01173
 61 Au   -0.00622   -0.00215   -0.01511
 62 Pd   -0.00525   -0.00875    0.01070
 63 Pd   -0.00342   -0.00010   -0.01448

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.547    61.546   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    296.144   296.144   1.1% |
Hamiltonian:                                33.266     0.149   0.0% |
 Atomic:                                     4.045     1.674   0.0% |
  XC Correction:                             2.371     2.371   0.0% |
 Calculate atomic Hamiltonians:             21.495    21.495   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 7.443     7.443   0.0% |
LCAO initialization:                       272.699     0.522   0.0% |
 LCAO eigensolver:                          13.226     0.004   0.0% |
  Calculate projections:                     0.149     0.149   0.0% |
  DenseAtomicCorrection:                     0.133     0.133   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.361     1.361   0.0% |
  Potential matrix:                         11.478    11.478   0.0% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             255.851   255.851   0.9% |
 Set positions (LCAO WFS):                   3.099     0.694   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.712     1.712   0.0% |
  ST tci:                                    0.547     0.547   0.0% |
  mktci:                                     0.141     0.141   0.0% |
PWDescriptor:                                0.946     0.946   0.0% |
Redistribute:                                0.076     0.076   0.0% |
SCF-cycle:                               26523.602  1373.234   5.0% |-|
 Davidson:                               22638.766  4792.065  17.6% |------|
  Apply H:                                1787.195  1755.915   6.4% |--|
   HMM T:                                   31.279    31.279   0.1% |
  Subspace diag:                          3594.217     0.052   0.0% |
   calc_h_matrix:                         2433.757   698.413   2.6% ||
    Apply H:                              1735.344  1701.795   6.2% |-|
     HMM T:                                 33.549    33.549   0.1% |
   diagonalize:                             96.679    96.679   0.4% |
   rotate_psi:                            1063.729  1063.729   3.9% |-|
  calc. matrices:                         7924.017  4425.162  16.2% |-----|
   Apply H:                               3498.855  3436.375  12.6% |----|
    HMM T:                                  62.480    62.480   0.2% |
  diagonalize:                            2500.597  2500.597   9.2% |---|
  rotate_psi:                             2040.675  2040.675   7.5% |--|
 Density:                                 1601.012     0.011   0.0% |
  Atomic density matrices:                   5.152     5.152   0.0% |
  Mix:                                     612.764   612.764   2.2% ||
  Multipole moments:                         0.219     0.219   0.0% |
  Pseudo density:                          982.865   982.855   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              822.137     3.439   0.0% |
  Atomic:                                  144.000    91.642   0.3% |
   XC Correction:                           52.357    52.357   0.2% |
  Calculate atomic Hamiltonians:           496.600   496.600   1.8% ||
  Communicate:                               1.937     1.937   0.0% |
  Poisson:                                   1.831     1.831   0.0% |
  XC 3D grid:                              174.330   174.330   0.6% |
 Orthonormalize:                            88.454     0.003   0.0% |
  calc_s_matrix:                            15.400    15.400   0.1% |
  inverse-cholesky:                          1.717     1.717   0.0% |
  projections:                              48.919    48.919   0.2% |
  rotate_psi_s:                             22.414    22.414   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     109.475   109.475   0.4% |
-------------------------------------------------------------------
Total:                                             27297.756 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:09:43 2023
