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

User:   lacmarco@node421.cluster
Date:   Mon Mar 27 13:38:40 2023
Arch:   x86_64
Pid:    34674
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: 251.48 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Pd     Pd    PAu    PAu    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    PAu    AAu    Pd                
                                                            
                Pd    APd    PPd    APd    Pd               
           Pd    PPd    APd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au    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 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 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 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 Au    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 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 Pd     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 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 Au     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 Au     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 13:46:45  -240.725647
iter:   2 13:49:47  -223.382180  -1.30  -1.20
iter:   3 13:52:48  -210.270629  -1.43  -1.27
iter:   4 13:55:49  -204.367807  -0.66  -1.34
iter:   5 13:58:51  -197.878807  -1.44  -1.62
iter:   6 14:01:54  -189.903530  -2.06  -1.73
iter:   7 14:04:56  -187.216872  -2.18  -1.84
iter:   8 14:07:55  -186.586941  -2.33  -1.94
iter:   9 14:11:00  -186.357223  -2.56  -2.05
iter:  10 14:14:03  -186.204820c -2.96  -2.13
iter:  11 14:17:03  -186.148453c -3.15  -2.19
iter:  12 14:20:06  -185.704027  -2.91  -2.25
iter:  13 14:23:12  -185.547108  -3.00  -2.42
iter:  14 14:26:15  -185.531904c -3.77  -2.60
iter:  15 14:29:20  -185.520651c -4.12  -2.70
iter:  16 14:32:24  -185.553996c -4.02  -2.73
iter:  17 14:35:30  -185.510682c -3.92  -2.72
iter:  18 14:38:38  -185.491305c -4.45  -2.89
iter:  19 14:41:45  -185.487067c -4.95  -3.08
iter:  20 14:45:10  -185.484587c -4.78  -3.15
iter:  21 14:48:52  -185.487734c -4.91  -3.28
iter:  22 14:51:56  -185.483304c -5.13  -3.31
iter:  23 14:54:56  -185.482074c -5.57  -3.43
iter:  24 14:58:03  -185.482436c -5.82  -3.54
iter:  25 15:01:09  -185.481568c -6.13  -3.61
iter:  26 15:04:17  -185.481524c -5.98  -3.66
iter:  27 15:07:21  -185.481772c -6.00  -3.73
iter:  28 15:10:27  -185.481538c -6.42  -3.77
iter:  29 15:13:32  -185.481544c -6.66  -3.78
iter:  30 15:16:37  -185.481677c -6.45  -3.83
iter:  31 15:19:42  -185.481346c -6.47  -3.93
iter:  32 15:22:51  -185.481387c -6.59  -3.97
iter:  33 15:26:00  -185.481400c -7.21  -4.14c
iter:  34 15:29:06  -185.481341c -7.07  -4.20c
iter:  35 15:32:10  -185.481385c -7.06  -4.18c
iter:  36 15:35:15  -185.481361c -7.07  -4.28c
iter:  37 15:38:23  -185.481279c -7.52c -4.44c

Converged after 37 iterations.

Dipole moment: (-31.625570, -1.456894, -0.008739) |e|*Ang

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

Kinetic:       -312.550463
Potential:      +42.674816
External:        +0.000000
XC:             +90.379666
Entropy (-ST):   -3.493267
Local:           -4.238664
--------------------------
Free energy:   -187.227913
Extrapolated:  -185.481279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43945    1.43359
  0   476     -0.42922    1.39115
  0   477     -0.40610    1.28908
  0   478     -0.36975    1.11529

  1   475     -0.36973    1.11518
  1   476     -0.35089    1.02152
  1   477     -0.34940    1.01404
  1   478     -0.33115    0.92299


Fermi level: -0.34659

No gap

Forces in eV/Ang:
  0 Pd   -0.19724    0.19244   -0.07850
  1 Pd   -0.14410    0.00621    0.09025
  2 Au    0.12661    0.17084   -0.45957
  3 Pd    0.09073    0.01676    0.06920
  4 Pd   -0.17673    0.08351   -0.10944
  5 Pd   -0.15757    0.01052    0.06815
  6 Pd   -0.02658   -0.08243    0.21478
  7 Pd   -0.03601    0.23733    0.21227
  8 Pd   -0.25267   -0.03972   -0.22200
  9 Pd   -0.23372    0.20087   -0.37309
 10 Au   -0.20268   -0.05590   -0.03903
 11 Pd    0.02313    0.09913   -0.20428
 12 Au    0.19378    0.01933    0.43893
 13 Pd    0.14161   -0.15681    0.21298
 14 Au   -0.09601    0.18691    0.46781
 15 Au   -0.22094   -0.09739    0.61331
 16 Au    0.12246   -0.16608   -0.43570
 17 Pd   -0.01691    0.08782   -0.11741
 18 Pd   -0.01185   -0.15983   -0.08151
 19 Au    0.02232   -0.09870   -0.81161
 20 Pd    0.38612    0.08944    0.36419
 21 Au    0.12596   -0.38968    0.23138
 22 Au   -0.30872    0.29131    0.24972
 23 Pd   -0.14854   -0.11518    0.22344
 24 Pd   -0.10063    0.06263    0.05040
 25 Pd    0.18766    0.01419   -0.06539
 26 Pd    0.13250    0.16889   -0.06896
 27 Pd   -0.12142   -0.17833   -0.05195
 28 Pd   -0.02610   -0.10506    0.07322
 29 Pd   -0.05049    0.13765   -0.07804
 30 Pd    0.07694   -0.10737   -0.06056
 31 Pd    0.05749    0.09595   -0.06274
 32 Pd   -0.00077    0.05963   -0.06161
 33 Pd   -0.00754    0.07312   -0.01641
 34 Pd    0.13634    0.07630   -0.04168
 35 Pd    0.04843    0.02164    0.12835
 36 Pd   -0.01045   -0.00137    0.04797
 37 Pd    0.16757    0.11564   -0.08786
 38 Pd    0.20647    0.09539   -0.13005
 39 Au    0.00748   -0.09869   -0.39664
 40 Au    0.32773    0.05030    0.17390
 41 Pd    0.21964    0.07177   -0.22297
 42 Pd    0.16322    0.16078   -0.19059
 43 Pd   -0.03454   -0.02828   -0.11859
 44 Pd   -0.13387   -0.01043   -0.06295
 45 Pd   -0.06324    0.12745   -0.07536
 46 Pd    0.06925   -0.12154   -0.08524
 47 Pd    0.08144    0.05666    0.04917
 48 Pd    0.15522   -0.14444   -0.04224
 49 Pd    0.08882   -0.10812    0.01514
 50 Pd   -0.22316   -0.11732    0.09667
 51 Au   -0.09717    0.14876   -0.43297
 52 Pd    0.03030   -0.07553    0.20265
 53 Pd   -0.11365   -0.08121    0.39232
 54 Pd   -0.19291   -0.11904    0.22397
 55 Pd    0.17016   -0.03792    0.08640
 56 Pd   -0.10202   -0.04662   -0.23784
 57 Pd    0.00272   -0.28824   -0.06516
 58 Pd    0.07039   -0.04965   -0.23931
 59 Pd   -0.06166   -0.16964   -0.04957
 60 Au    0.00964   -0.01801    0.41250
 61 Pd   -0.01902    0.01874   -0.04829
 62 Pd   -0.06368    0.01646    0.07841
 63 Au   -0.00119    0.00331    0.39738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682548    0.019244    9.992150    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106626    2.457993   10.009025    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552461    0.017084    9.954043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967638    2.459048   10.006920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359656    3.284847   12.305889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942808    0.820176   12.323648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537142    3.268253   12.338310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117435    0.842857   12.338059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.514533    1.634276   14.611465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935193    4.115707   14.596356    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357062    1.632658   14.629762    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798406    4.105533   14.613237    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234236    4.916677   16.994391    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810255    2.441691   16.971796    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367728    4.933435   16.997278    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.936471    2.447633   17.011829    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552047    4.898136    9.956430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956874    7.380898    9.988259    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376144    4.898761    9.991849    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798326    7.362246    9.918839    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.253470    8.200184   12.353252    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808689    5.694900   12.339970    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.346458    8.220371   12.341805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943711    5.722350   12.339177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367267    6.559255   14.638705    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814859    9.011784   14.627127    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228108    6.569881   14.626769    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621480    8.992531   14.628470    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374720   -0.010506   16.957820    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628573    7.385882   16.942694    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547494   -0.010737   16.944442    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801843    7.381711   16.944224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377252    0.005963    9.993839    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795340    2.464684    9.998359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878377    0.007630    9.995832    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288350    2.459536   10.012835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701226    3.276359   12.321630    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300265    0.830688   12.308047    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235505    3.286035   12.303827    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796842    0.809255   12.277169    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.247631    1.643278   14.651055    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655586    4.102797   14.611368    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718593    1.654326   14.614607    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117582    4.092792   14.621806    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526414    4.913701   16.944203    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114713    2.470117   16.942962    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709197    4.902590   16.941974    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291652    2.463038   16.955415    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230380    4.900300    9.995776    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642505    7.361304   10.001514    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679956    4.903012   10.009667    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111319    7.386993    9.956703    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542830    8.183687   12.337098    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109671    5.725747   12.356064    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033096    8.179336   12.339230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650639    5.730077   12.325473    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042185    6.548330   14.609881    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471424    8.981541   14.627150    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546840    6.548027   14.609734    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952399    8.993401   14.628708    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703236   -0.001801   16.991748    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956662    7.373990   16.945668    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858375    0.001646   16.958339    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120917    7.372447   16.990236    ( 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 15:42:53  -192.274240  -1.57
iter:   2 15:46:00  -189.305778  -1.72  -1.94
iter:   3 15:49:08  -186.501132  -2.59  -2.13
iter:   4 15:52:16  -186.916598  -2.93  -2.38
iter:   5 15:55:24  -186.030059  -3.25  -2.26
iter:   6 15:58:28  -185.851666  -3.13  -2.53
iter:   7 16:01:33  -185.816765c -3.94  -2.75
iter:   8 16:04:40  -185.795687c -3.83  -2.83
iter:   9 16:07:49  -185.787296c -4.07  -2.96
iter:  10 16:10:59  -185.786564c -4.73  -3.09
iter:  11 16:14:10  -185.796715c -4.79  -3.14
iter:  12 16:17:19  -185.782839c -4.88  -3.05
iter:  13 16:20:26  -185.779390c -4.79  -3.23
iter:  14 16:23:37  -185.780186c -5.38  -3.38
iter:  15 16:26:49  -185.779314c -5.44  -3.45
iter:  16 16:29:57  -185.779764c -5.65  -3.52
iter:  17 16:33:08  -185.781247c -5.58  -3.55
iter:  18 16:36:19  -185.778746c -5.75  -3.47
iter:  19 16:39:25  -185.778245c -5.83  -3.69
iter:  20 16:42:30  -185.778646c -5.70  -3.83
iter:  21 16:45:37  -185.778166c -6.34  -3.97
iter:  22 16:48:45  -185.778321c -6.33  -4.03c
iter:  23 16:51:49  -185.778380c -6.64  -4.10c
iter:  24 16:54:53  -185.778263c -6.91  -4.06c
iter:  25 16:58:00  -185.778262c -7.11  -4.20c
iter:  26 17:01:11  -185.778288c -6.92  -4.28c
iter:  27 17:04:24  -185.778196c -7.21  -4.38c
iter:  28 17:07:37  -185.778265c -7.30  -4.43c
iter:  29 17:10:45  -185.778288c -7.45c -4.52c

Converged after 29 iterations.

Dipole moment: (-35.607408, -3.593734, -0.008000) |e|*Ang

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

Kinetic:       -330.582223
Potential:      +58.115512
External:        +0.000000
XC:             +92.682287
Entropy (-ST):   -3.494567
Local:           -4.246580
--------------------------
Free energy:   -187.525571
Extrapolated:  -185.778288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44769    1.43909
  0   476     -0.43364    1.38068
  0   477     -0.40945    1.27282
  0   478     -0.37341    1.09939

  1   475     -0.37846    1.12433
  1   476     -0.35783    1.02180
  1   477     -0.35437    1.00451
  1   478     -0.33989    0.93219


Fermi level: -0.35347

No gap

Forces in eV/Ang:
  0 Pd    0.01878    0.02893   -0.01704
  1 Pd   -0.04505    0.01433    0.09813
  2 Au   -0.04598   -0.01466   -0.15824
  3 Pd    0.02133   -0.01010    0.05417
  4 Pd   -0.05144   -0.08795   -0.04255
  5 Pd   -0.06433   -0.01246   -0.05210
  6 Pd   -0.07113    0.02042   -0.08552
  7 Pd    0.02841   -0.01282   -0.11842
  8 Pd    0.00152    0.01647    0.10370
  9 Pd   -0.02341   -0.03772    0.12785
 10 Au   -0.00534    0.01800    0.08345
 11 Pd    0.00367   -0.04499    0.20715
 12 Au    0.03474    0.00201    0.13002
 13 Pd   -0.02419   -0.00449    0.03094
 14 Au   -0.01461   -0.05425    0.15277
 15 Au   -0.03804    0.01677    0.19919
 16 Au   -0.05315    0.00554   -0.12471
 17 Pd    0.00654    0.00316    0.02503
 18 Pd    0.04073    0.01193   -0.00330
 19 Au    0.00095   -0.00538   -0.14406
 20 Pd   -0.11095   -0.01056   -0.18200
 21 Au   -0.01332    0.23554   -0.18901
 22 Au    0.22167   -0.10311   -0.19936
 23 Pd   -0.03914    0.01698   -0.15191
 24 Pd    0.04315   -0.00990    0.08232
 25 Pd   -0.03377    0.03740    0.06290
 26 Pd    0.00745   -0.06295    0.09282
 27 Pd    0.05151    0.03123    0.08652
 28 Pd   -0.00591   -0.02970   -0.01685
 29 Pd    0.03092    0.02035   -0.06034
 30 Pd    0.01624   -0.00683   -0.06841
 31 Pd    0.03424    0.02409   -0.07287
 32 Pd   -0.03142    0.00279   -0.04399
 33 Pd    0.02022    0.06772   -0.04571
 34 Pd    0.08678    0.01490   -0.05522
 35 Pd    0.00839    0.01110    0.02417
 36 Pd    0.03953    0.03206   -0.03483
 37 Pd   -0.02515    0.12095    0.01443
 38 Pd    0.08183   -0.10780   -0.02034
 39 Au    0.03131    0.01826    0.04137
 40 Au   -0.03524   -0.02228   -0.05802
 41 Pd    0.02019    0.07781    0.00290
 42 Pd    0.04007   -0.03938    0.06074
 43 Pd   -0.00826    0.01199    0.00571
 44 Pd   -0.04015    0.00387   -0.10479
 45 Pd   -0.04089    0.02091   -0.07884
 46 Pd    0.03768    0.00084   -0.09978
 47 Pd    0.09174    0.02769    0.03004
 48 Pd    0.03325   -0.02040   -0.02470
 49 Pd   -0.02256   -0.02659    0.06307
 50 Pd    0.00432   -0.01608    0.09974
 51 Au    0.00570   -0.02644   -0.09594
 52 Pd   -0.13336   -0.06390   -0.09373
 53 Pd    0.02118   -0.02498   -0.11837
 54 Pd    0.04084   -0.02522   -0.04299
 55 Pd    0.02643   -0.01764   -0.04514
 56 Pd    0.02615   -0.01263    0.11582
 57 Pd   -0.02398   -0.04406    0.01983
 58 Pd   -0.08207   -0.00703    0.08126
 59 Pd    0.00096    0.05925    0.17307
 60 Au    0.00055    0.03514    0.12508
 61 Pd   -0.05972    0.03014   -0.04389
 62 Pd   -0.02540   -0.02472    0.02725
 63 Au   -0.01900   -0.05265    0.15517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681447    0.025033    9.989266    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099959    2.459516   10.020177    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549783    0.018198    9.931324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971135    2.458294   10.013368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351859    3.277331   12.299993    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934013    0.819091   12.319477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529644    3.269047   12.333017    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119727    0.845157   12.329446    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.510875    1.635320   14.618463    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929333    4.114973   14.603485    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.353472    1.633610   14.637500    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799122    4.102539   14.630824    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.240625    4.917169   17.013983    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809977    2.438878   16.978095    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364822    4.930841   17.019576    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.929343    2.447837   17.040952    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.548591    4.896184    9.937416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957271    7.382538    9.988986    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380029    4.897541    9.990290    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798757    7.360221    9.892226    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.248224    8.200480   12.340586    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809260    5.712524   12.324602    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363919    8.214477   12.325680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937565    5.722308   12.327390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370054    6.559212   14.647678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814320    9.015729   14.632416    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230850    6.566147   14.634990    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624788    8.992957   14.636319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373737   -0.015054   16.957242    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630897    7.389988   16.935497    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550275   -0.013038   16.936703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806126    7.385562   16.936006    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374106    0.007141    9.988520    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797244    2.472543    9.993551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.889091    0.010267    9.989694    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289918    2.460969   10.017182    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705013    3.279537   12.318878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300283    0.844500   12.308162    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.246783    3.276717   12.299837    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800078    0.809589   12.275314    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.249057    1.641814   14.647890    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660914    4.111643   14.608295    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725053    1.652822   14.617792    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116237    4.093562   14.620587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520389    4.913930   16.932798    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109680    2.474126   16.933959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714001    4.900841   16.930733    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.302033    2.466655   16.959154    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236038    4.896086    9.992674    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641594    7.357020   10.008035    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.677022    4.899639   10.021076    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110421    7.386598    9.940601    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529982    8.176173   12.330803    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110070    5.722031   12.350170    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034261    8.175024   12.338318    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655842    5.727745   12.322272    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043256    6.546367   14.617850    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469072    8.972798   14.628146    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539713    6.546577   14.614233    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951565    8.996754   14.645227    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703435    0.001434   17.010448    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950417    7.377280   16.940561    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854880   -0.000572   16.962241    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119003    7.367244   17.011711    ( 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 17:15:14  -187.429119  -2.35
iter:   2 17:18:20  -189.748752  -2.26  -2.24
iter:   3 17:21:33  -187.051067  -2.61  -2.06
iter:   4 17:24:42  -185.925629  -3.45  -2.32
iter:   5 17:27:49  -185.861816  -4.14  -2.87
iter:   6 17:30:54  -185.849377c -4.37  -3.06
iter:   7 17:34:02  -185.844721c -4.83  -3.14
iter:   8 17:37:05  -185.840078c -4.61  -3.26
iter:   9 17:40:11  -185.839638c -5.11  -3.43
iter:  10 17:43:17  -185.840077c -5.55  -3.52
iter:  11 17:46:21  -185.839577c -5.69  -3.51
iter:  12 17:49:27  -185.839014c -5.91  -3.57
iter:  13 17:52:30  -185.838844c -5.61  -3.72
iter:  14 17:55:34  -185.838841c -6.33  -3.87
iter:  15 17:58:40  -185.838789c -6.55  -3.95
iter:  16 18:01:47  -185.838742c -6.49  -3.98
iter:  17 18:04:51  -185.838595c -6.28  -3.97
iter:  18 18:07:56  -185.838541c -6.63  -4.05c
iter:  19 18:11:04  -185.838426c -6.92  -4.28c
iter:  20 18:14:15  -185.838456c -6.95  -4.43c
iter:  21 18:17:33  -185.838441c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-35.170064, -3.648863, -0.011799) |e|*Ang

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

Kinetic:       -334.727062
Potential:      +61.499040
External:        +0.000000
XC:             +93.412351
Entropy (-ST):   -3.492988
Local:           -4.276276
--------------------------
Free energy:   -187.584936
Extrapolated:  -185.838441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45401    1.44587
  0   476     -0.43700    1.37521
  0   477     -0.41197    1.26300
  0   478     -0.37775    1.09789

  1   475     -0.38352    1.12640
  1   476     -0.36199    1.01942
  1   477     -0.35869    1.00292
  1   478     -0.34443    0.93174


Fermi level: -0.35810

No gap

Forces in eV/Ang:
  0 Pd    0.03376   -0.00804   -0.02577
  1 Pd    0.00108    0.00962    0.01599
  2 Au   -0.03746   -0.02165   -0.11263
  3 Pd   -0.01409   -0.00702    0.00181
  4 Pd    0.04088    0.00284    0.06847
  5 Pd   -0.01644   -0.04263   -0.00792
  6 Pd   -0.01656    0.04361   -0.04144
  7 Pd    0.01752   -0.05868   -0.06394
  8 Pd    0.06602    0.02951    0.06512
  9 Pd    0.03618   -0.04133    0.09438
 10 Au   -0.00380    0.02605    0.05256
 11 Pd   -0.00515    0.01228    0.06814
 12 Au    0.00347   -0.00759    0.08864
 13 Pd   -0.01377   -0.00345    0.01493
 14 Au   -0.00331   -0.02826    0.09788
 15 Au    0.00145    0.00571    0.12067
 16 Au   -0.03042    0.01259   -0.09341
 17 Pd    0.00567   -0.00776    0.00330
 18 Pd    0.01696    0.02715   -0.01731
 19 Au    0.00549    0.01030   -0.13793
 20 Pd   -0.05885    0.00743   -0.11376
 21 Au    0.00135    0.01081   -0.02542
 22 Au    0.01638   -0.00249   -0.03885
 23 Pd    0.00028    0.00805   -0.06877
 24 Pd    0.01200   -0.03964   -0.01350
 25 Pd   -0.05781    0.01581   -0.01820
 26 Pd   -0.02241   -0.06345   -0.00479
 27 Pd    0.02058    0.02778   -0.03973
 28 Pd    0.01461    0.01259    0.01378
 29 Pd    0.02709   -0.01504    0.00947
 30 Pd   -0.00157    0.02477   -0.00475
 31 Pd   -0.00046   -0.00932   -0.01135
 32 Pd    0.00341   -0.00388   -0.01426
 33 Pd    0.02108    0.01785   -0.03053
 34 Pd    0.02174    0.00645   -0.02629
 35 Pd    0.00161    0.00203   -0.04605
 36 Pd    0.03196    0.01038    0.04530
 37 Pd    0.02286   -0.07071    0.05616
 38 Pd   -0.06079    0.03589    0.05164
 39 Au   -0.02808   -0.00227    0.04308
 40 Au   -0.04975   -0.00022    0.01442
 41 Pd   -0.04782    0.00136    0.02749
 42 Pd   -0.01955   -0.04710    0.03520
 43 Pd    0.00469    0.00433   -0.04406
 44 Pd    0.00765   -0.00228   -0.03375
 45 Pd   -0.00342   -0.00375   -0.01359
 46 Pd    0.00581    0.01774   -0.02601
 47 Pd    0.01125    0.00692   -0.00119
 48 Pd    0.00009    0.00460   -0.02884
 49 Pd   -0.02232   -0.00171    0.02490
 50 Pd    0.03915    0.01596    0.01723
 51 Au    0.00475   -0.01536   -0.06642
 52 Pd    0.01511   -0.00253   -0.04764
 53 Pd    0.03603    0.00385   -0.10888
 54 Pd    0.01801    0.00923   -0.03970
 55 Pd   -0.03932    0.01345    0.01712
 56 Pd    0.04230    0.01649    0.06366
 57 Pd   -0.00708    0.00792    0.03263
 58 Pd   -0.03608    0.01517    0.02941
 59 Pd    0.04585    0.01968   -0.01704
 60 Au    0.00399    0.01825    0.09808
 61 Pd   -0.02353   -0.00118    0.00373
 62 Pd   -0.02742    0.00735    0.02333
 63 Au   -0.01462   -0.01422    0.11460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684523    0.027487    9.983887    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096481    2.461547   10.027529    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544192    0.016688    9.902991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971119    2.457098   10.016666    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353425    3.275305   12.306733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927082    0.812610   12.317136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524097    3.275068   12.326407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122914    0.839252   12.318264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517188    1.639704   14.629105    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930611    4.110103   14.617359    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.350126    1.637353   14.647869    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798824    4.103777   14.646241    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.244980    4.916406   17.037486    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808845    2.436203   16.984188    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362540    4.927012   17.045680    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.925218    2.448080   17.074032    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.543672    4.896092    9.913482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958130    7.382671    9.988956    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383933    4.899873    9.986633    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799868    7.360225    9.856330    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240290    8.202268   12.321661    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.810532    5.718474   12.316386    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.371150    8.213736   12.315358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.934151    5.722670   12.314325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372210    6.553926   14.649659    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807073    9.019669   14.631471    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229621    6.556689   14.637116    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628242    8.995912   14.633394    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375266   -0.015770   16.959485    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635372    7.390395   16.933459    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551678   -0.011124   16.932526    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808157    7.386407   16.930677    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373335    0.007455    9.983935    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800979    2.478734    9.987139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897406    0.012760    9.983190    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291101    2.461979   10.013172    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711041    3.282285   12.324607    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304703    0.840638   12.315677    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243947    3.278799   12.304781    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797388    0.808730   12.278082    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.244696    1.641538   14.649872    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657655    4.115850   14.609510    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725924    1.646545   14.622830    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116141    4.094299   14.612974    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518181    4.913623   16.922979    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106754    2.476046   16.927908    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717218    4.901870   16.921941    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308339    2.469473   16.960806    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.239355    4.894091    9.987011    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638626    7.354336   10.014313    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679965    4.899793   10.028752    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110089    7.385240    9.921720    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527231    8.172303   12.322821    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114635    5.720553   12.334837    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036010    8.173825   12.333767    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653422    5.728490   12.324037    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049067    6.547637   14.628563    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467137    8.968502   14.632788    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532166    6.547842   14.618633    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957399    8.999772   14.649035    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704153    0.005222   17.034772    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944419    7.378549   16.938734    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849119   -0.000290   16.967675    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.116134    7.363150   17.039412    ( 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 18:22:36  -186.655772  -2.49
iter:   2 18:25:58  -186.328824  -2.68  -2.35
iter:   3 18:29:22  -186.425459c -3.26  -2.58
iter:   4 18:32:44  -185.897458  -3.79  -2.43
iter:   5 18:36:07  -185.881408  -4.59  -3.00
iter:   6 18:39:30  -185.874508c -4.39  -3.16
iter:   7 18:42:53  -185.872217c -5.02  -3.33
iter:   8 18:46:17  -185.871306c -5.18  -3.43
iter:   9 18:49:40  -185.870978c -5.73  -3.51
iter:  10 18:53:03  -185.871172c -5.49  -3.58
iter:  11 18:56:26  -185.872103c -5.57  -3.71
iter:  12 18:59:50  -185.870872c -5.98  -3.63
iter:  13 19:03:14  -185.870607c -6.43  -3.87
iter:  14 19:06:37  -185.870513c -6.54  -3.96
iter:  15 19:10:02  -185.870242c -6.42  -4.05c
iter:  16 19:13:25  -185.870258c -6.66  -4.17c
iter:  17 19:16:48  -185.870230c -6.95  -4.31c
iter:  18 19:20:13  -185.870256c -7.04  -4.31c
iter:  19 19:23:39  -185.870198c -7.35  -4.26c
iter:  20 19:27:06  -185.870225c -7.25  -4.51c
iter:  21 19:30:33  -185.870177c -7.56c -4.61c

Converged after 21 iterations.

Dipole moment: (-35.183108, -4.351494, -0.012698) |e|*Ang

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

Kinetic:       -340.214736
Potential:      +65.987737
External:        +0.000000
XC:             +94.389400
Entropy (-ST):   -3.486981
Local:           -4.289086
--------------------------
Free energy:   -187.613667
Extrapolated:  -185.870177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45972    1.44872
  0   476     -0.44106    1.37117
  0   477     -0.41616    1.25924
  0   478     -0.38304    1.09935

  1   475     -0.38870    1.12729
  1   476     -0.36711    1.02006
  1   477     -0.36327    1.00084
  1   478     -0.34951    0.93214


Fermi level: -0.36310

No gap

Forces in eV/Ang:
  0 Pd    0.01376   -0.01976   -0.03246
  1 Pd    0.01964   -0.00162   -0.03188
  2 Au    0.00802   -0.00066   -0.06585
  3 Pd   -0.01495    0.00189    0.00169
  4 Pd    0.02524    0.02726    0.05581
  5 Pd    0.00456   -0.00035   -0.01265
  6 Pd    0.05977    0.00703    0.00519
  7 Pd    0.02481   -0.00979    0.00865
  8 Pd    0.02820    0.01846   -0.01521
  9 Pd    0.03526    0.00732    0.02180
 10 Au    0.00224    0.00476    0.03064
 11 Pd   -0.01175    0.03158    0.03650
 12 Au   -0.02036   -0.00447    0.03648
 13 Pd   -0.00421    0.01795    0.03460
 14 Au    0.01631    0.00525    0.04259
 15 Au    0.02705   -0.00337    0.06355
 16 Au    0.02271    0.00734   -0.06214
 17 Pd    0.00773   -0.00651   -0.03973
 18 Pd   -0.00960    0.01064   -0.01488
 19 Au   -0.01056   -0.00330   -0.07787
 20 Pd   -0.01887   -0.00833   -0.02803
 21 Au   -0.01995   -0.03071    0.00453
 22 Au   -0.03923   -0.02895   -0.00154
 23 Pd    0.02342   -0.02112    0.01413
 24 Pd   -0.03144   -0.03919   -0.03417
 25 Pd    0.00289   -0.01104   -0.02701
 26 Pd   -0.00643    0.01952   -0.02531
 27 Pd   -0.04237   -0.02588   -0.06610
 28 Pd    0.00319    0.01766    0.03020
 29 Pd   -0.00488   -0.01237    0.01417
 30 Pd   -0.00787    0.01070    0.00752
 31 Pd   -0.01690   -0.02021    0.00380
 32 Pd    0.01189   -0.00276    0.00357
 33 Pd    0.00829   -0.01947    0.01965
 34 Pd   -0.02346    0.00531    0.01789
 35 Pd    0.00202   -0.00200    0.01134
 36 Pd   -0.04894   -0.03552    0.03607
 37 Pd   -0.00356   -0.03940    0.00339
 38 Pd   -0.04043    0.02014    0.02433
 39 Au   -0.01127   -0.00012   -0.00070
 40 Au   -0.02802   -0.00253    0.02985
 41 Pd   -0.03878   -0.04011    0.04116
 42 Pd   -0.01618   -0.01165    0.01044
 43 Pd    0.00231   -0.00250   -0.03947
 44 Pd    0.01808   -0.00587    0.01769
 45 Pd    0.01882   -0.00635    0.01526
 46 Pd   -0.01191    0.00807    0.01388
 47 Pd   -0.04055   -0.00780   -0.01092
 48 Pd   -0.00835    0.01680   -0.01206
 49 Pd   -0.00292    0.01074   -0.02502
 50 Pd    0.01339    0.01781   -0.02133
 51 Au    0.00475    0.01854   -0.03461
 52 Pd    0.03857    0.02841   -0.00938
 53 Pd    0.00388    0.04933   -0.03863
 54 Pd    0.00817   -0.01092   -0.01907
 55 Pd   -0.01334    0.02120    0.03917
 56 Pd    0.02310    0.02014   -0.02605
 57 Pd    0.02000    0.02356    0.03403
 58 Pd    0.01572    0.01727   -0.02745
 59 Pd    0.01618   -0.01768   -0.02615
 60 Au   -0.00885   -0.01363    0.03403
 61 Pd    0.01064   -0.00354    0.00939
 62 Pd    0.00659    0.00310    0.01038
 63 Au    0.00515    0.02294    0.05456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687029    0.026646    9.977558    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096812    2.462187   10.027597    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543159    0.016359    9.882088    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969846    2.456866   10.019159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355543    3.276677   12.314656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.924034    0.810673   12.313840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529032    3.277768   12.324076    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127605    0.836814   12.314486    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521903    1.643559   14.631501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934488    4.109554   14.625680    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.348897    1.639192   14.656408    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797317    4.107580   14.659217    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.244675    4.915713   17.052518    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807833    2.437403   16.991679    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363556    4.926029   17.062791    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.926329    2.447802   17.097189    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.544609    4.896720    9.895022    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959489    7.382147    9.983852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384527    4.901721    9.983409    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798812    7.359384    9.831250    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234283    8.201605   12.309963    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808215    5.720161   12.311235    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.371921    8.208101   12.308673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935129    5.719989   12.310071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369234    6.547271   14.647591    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805383    9.020075   14.628861    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228985    6.555956   14.636184    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624258    8.993396   14.625607    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375872   -0.014549   16.963930    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636412    7.389684   16.933251    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551561   -0.009659   16.930747    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807341    7.384721   16.928000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374017    0.007393    9.982079    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803479    2.479432    9.987071    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898717    0.014657    9.982576    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291998    2.462280   10.014598    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706855    3.278933   12.330237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305227    0.837462   12.318114    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240247    3.279825   12.308472    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795934    0.808641   12.278530    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.239932    1.640757   14.653540    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652693    4.113500   14.614798    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725340    1.642941   14.626365    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116142    4.094346   14.605549    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518763    4.912816   16.920306    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107434    2.476510   16.926418    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717484    4.902895   16.919068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306805    2.469928   16.960579    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240262    4.894978    9.983278    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637215    7.354193   10.014019    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681986    4.901532   10.030374    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110505    7.387199    9.908903    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528751    8.173473   12.317962    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116477    5.726015   12.324155    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037950    8.171145   12.329694    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652098    5.731019   12.328954    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053953    6.550246   14.629753    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468797    8.968776   14.638807    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530693    6.550183   14.617248    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960895    8.999042   14.650309    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703184    0.005100   17.049494    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942916    7.379136   16.938395    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847794   -0.000323   16.971283    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.115664    7.364006   17.058393    ( 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 19:35:32  -186.125469  -2.90
iter:   2 19:38:50  -186.053263  -3.15  -2.58
iter:   3 19:42:15  -186.031536c -3.78  -2.79
iter:   4 19:45:41  -185.895066c -4.28  -2.71
iter:   5 19:49:05  -185.888060c -5.00  -3.16
iter:   6 19:52:29  -185.883691c -4.76  -3.35
iter:   7 19:55:53  -185.883265c -5.24  -3.54
iter:   8 19:59:16  -185.883059c -5.88  -3.65
iter:   9 20:02:35  -185.882919c -6.04  -3.70
iter:  10 20:05:53  -185.885225c -5.70  -3.76
iter:  11 20:09:13  -185.882999c -5.86  -3.56
iter:  12 20:12:33  -185.882663c -6.54  -3.98
iter:  13 20:15:57  -185.882730c -6.90  -4.08c
iter:  14 20:19:19  -185.882568c -6.75  -4.12c
iter:  15 20:22:40  -185.882441c -6.63  -4.25c
iter:  16 20:26:00  -185.882481c -6.95  -4.36c
iter:  17 20:29:19  -185.882441c -7.35  -4.27c
iter:  18 20:32:43  -185.882364c -7.58c -4.52c

Converged after 18 iterations.

Dipole moment: (-35.378295, -4.723028, -0.012989) |e|*Ang

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

Kinetic:       -345.554560
Potential:      +70.488776
External:        +0.000000
XC:             +95.221454
Entropy (-ST):   -3.482374
Local:           -4.296847
--------------------------
Free energy:   -187.623551
Extrapolated:  -185.882364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46327    1.44831
  0   476     -0.44422    1.36907
  0   477     -0.42001    1.26015
  0   478     -0.38705    1.10111

  1   475     -0.39228    1.12693
  1   476     -0.37108    1.02164
  1   477     -0.36613    0.99686
  1   478     -0.35323    0.93250


Fermi level: -0.36675

No gap

Forces in eV/Ang:
  0 Pd   -0.00139   -0.01007   -0.01088
  1 Pd    0.01738    0.00263   -0.02232
  2 Au    0.02446    0.00593   -0.00990
  3 Pd    0.00324    0.00653    0.00144
  4 Pd    0.02434    0.01325    0.03059
  5 Pd    0.02641    0.00146   -0.01031
  6 Pd    0.03159    0.01486    0.00562
  7 Pd    0.00245    0.00391    0.01246
  8 Pd    0.01152    0.01003   -0.02017
  9 Pd    0.01329    0.01230    0.01488
 10 Au   -0.01392   -0.02213    0.00568
 11 Pd   -0.00075    0.03584    0.00704
 12 Au   -0.00863    0.01563    0.00027
 13 Pd    0.00321    0.01176    0.04153
 14 Au    0.00067    0.02906    0.00332
 15 Au    0.01370   -0.00679    0.00818
 16 Au    0.02413    0.00196   -0.00874
 17 Pd   -0.00186   -0.00198   -0.04330
 18 Pd   -0.01231   -0.01690   -0.00917
 19 Au   -0.00363   -0.00586   -0.02524
 20 Pd    0.00033   -0.00319   -0.02291
 21 Au    0.00737   -0.04842    0.01628
 22 Au   -0.04380    0.00641    0.01032
 23 Pd   -0.00884   -0.02546    0.01464
 24 Pd   -0.02566   -0.01095   -0.01069
 25 Pd   -0.00331   -0.01629   -0.01582
 26 Pd   -0.00844    0.01904   -0.01461
 27 Pd   -0.01935   -0.01342   -0.04015
 28 Pd   -0.01647    0.00120    0.01656
 29 Pd   -0.01759   -0.00144   -0.00024
 30 Pd   -0.00910   -0.00287   -0.00296
 31 Pd   -0.01712   -0.00734   -0.00214
 32 Pd    0.00630    0.00679    0.00627
 33 Pd   -0.00766   -0.01849    0.02580
 34 Pd   -0.02624    0.00503    0.01619
 35 Pd    0.00496    0.00099    0.02042
 36 Pd   -0.02743   -0.01825    0.00892
 37 Pd    0.00046   -0.03362   -0.00162
 38 Pd   -0.03068    0.02137    0.02308
 39 Au   -0.01984   -0.00269    0.01742
 40 Au   -0.00662   -0.00853    0.00749
 41 Pd   -0.02382   -0.02034    0.03129
 42 Pd   -0.00798   -0.01231    0.00325
 43 Pd    0.00282    0.00679   -0.02749
 44 Pd    0.01143    0.00204    0.01901
 45 Pd    0.01950   -0.00674    0.01547
 46 Pd   -0.00775    0.00430    0.01838
 47 Pd   -0.03186   -0.01488    0.00166
 48 Pd   -0.00493    0.01046    0.00572
 49 Pd    0.00321    0.01121   -0.03390
 50 Pd   -0.00055    0.00399   -0.01731
 51 Au    0.00887    0.02098   -0.00892
 52 Pd    0.03400    0.02764    0.00711
 53 Pd    0.00947    0.01308   -0.01338
 54 Pd    0.00371    0.01282   -0.00447
 55 Pd   -0.00885   -0.00600    0.02445
 56 Pd    0.01505    0.01047   -0.02548
 57 Pd    0.00474    0.01256    0.01724
 58 Pd    0.01569    0.01038   -0.02463
 59 Pd    0.01464   -0.01876   -0.02880
 60 Au    0.00126   -0.01811   -0.01391
 61 Pd    0.02064   -0.01439    0.00236
 62 Pd    0.01986   -0.00044    0.00953
 63 Au    0.01021    0.01492   -0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687862    0.025264    9.974304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098848    2.462889   10.025652    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545562    0.016773    9.873784    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970126    2.457560   10.020529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359044    3.277819   12.320572    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.926227    0.810117   12.310998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533716    3.280870   12.323092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129461    0.836304   12.313650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524983    1.646165   14.630795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937221    4.110449   14.631640    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346720    1.636920   14.660364    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796863    4.112901   14.665930    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.243722    4.917673   17.057705    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807646    2.439317   16.999461    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363766    4.928985   17.069166    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.928164    2.447057   17.106206    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.547388    4.897324    9.887890    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959661    7.381715    9.977038    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383499    4.900153    9.981319    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798080    7.358403    9.820078    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231266    8.200875   12.301428    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808463    5.716765   12.309935    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.368764    8.206334   12.306018    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.933793    5.716128   12.309027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365570    6.543893   14.646468    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803860    9.018403   14.626730    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227617    6.557391   14.635002    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621349    8.991479   14.619078    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373761   -0.014325   16.967094    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634713    7.389422   16.932571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550423   -0.009637   16.929170    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805150    7.383498   16.926248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374709    0.008296    9.981984    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803331    2.477842    9.989985    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896407    0.015952    9.983964    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292969    2.462606   10.017784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702644    3.276017   12.332562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305137    0.833130   12.318875    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235749    3.281885   12.312537    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793111    0.808494   12.281822    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.237159    1.639129   14.654772    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648189    4.110979   14.620591    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724404    1.639711   14.628546    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116469    4.095447   14.599965    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520116    4.912941   16.921021    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109834    2.475856   16.927295    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716889    4.903860   16.919742    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303087    2.468301   16.961057    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240098    4.896484    9.982810    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636946    7.355446   10.010081    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682687    4.902431   10.029510    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111946    7.390126    9.903515    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532337    8.176861   12.316468    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118630    5.728898   12.317877    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039532    8.172065   12.327381    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650642    5.730675   12.333004    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057676    6.552248   14.628166    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469554    8.970241   14.642981    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531422    6.552168   14.614657    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963941    8.997103   14.648550    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703138    0.003051   17.052655    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944649    7.377626   16.938188    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849850   -0.000647   16.973802    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.116689    7.365622   17.064196    ( 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 20:37:39  -185.983737  -3.23
iter:   2 20:41:00  -186.007579  -3.50  -2.80
iter:   3 20:44:22  -185.993617c -3.94  -2.86
iter:   4 20:47:46  -185.891211c -4.49  -2.79
iter:   5 20:51:07  -185.889650c -5.24  -3.41
iter:   6 20:54:25  -185.888318c -5.30  -3.53
iter:   7 20:57:45  -185.887749c -5.50  -3.66
iter:   8 21:01:06  -185.887733c -5.98  -3.81
iter:   9 21:04:28  -185.887621c -6.24  -3.89
iter:  10 21:07:54  -185.888309c -6.15  -3.94
iter:  11 21:11:19  -185.887642c -6.25  -3.79
iter:  12 21:14:41  -185.887513c -6.75  -4.14c
iter:  13 21:18:08  -185.887503c -7.04  -4.24c
iter:  14 21:21:38  -185.887467c -7.25  -4.28c
iter:  15 21:25:07  -185.887378c -7.11  -4.36c
iter:  16 21:28:32  -185.887410c -7.20  -4.44c
iter:  17 21:32:00  -185.887368c -7.44c -4.33c

Converged after 17 iterations.

Dipole moment: (-35.543925, -4.851114, -0.012900) |e|*Ang

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

Kinetic:       -347.182549
Potential:      +71.807934
External:        +0.000000
XC:             +95.530933
Entropy (-ST):   -3.479733
Local:           -4.303818
--------------------------
Free energy:   -187.627234
Extrapolated:  -185.887368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46440    1.44790
  0   476     -0.44560    1.36969
  0   477     -0.42170    1.26230
  0   478     -0.38828    1.10111

  1   475     -0.39296    1.12422
  1   476     -0.37219    1.02102
  1   477     -0.36682    0.99416
  1   478     -0.35476    0.93395


Fermi level: -0.36799

No gap

Forces in eV/Ang:
  0 Pd    0.00457   -0.00049    0.00304
  1 Pd    0.01187    0.00058   -0.00276
  2 Au    0.00395    0.00687    0.00849
  3 Pd    0.00479    0.00707   -0.00026
  4 Pd    0.00262    0.00307    0.01855
  5 Pd    0.00164    0.00701   -0.00147
  6 Pd   -0.00378   -0.00767    0.00705
  7 Pd   -0.00079    0.01601    0.00722
  8 Pd   -0.01776    0.00268   -0.02177
  9 Pd   -0.00266   -0.00168    0.00152
 10 Au    0.00106    0.00044    0.01857
 11 Pd   -0.00281   -0.00623    0.00699
 12 Au   -0.00006    0.01009   -0.00452
 13 Pd   -0.00241    0.00786    0.01462
 14 Au   -0.00081    0.00298    0.00549
 15 Au    0.00977    0.00287   -0.01273
 16 Au    0.00192    0.00596    0.00488
 17 Pd    0.00083   -0.00369   -0.02631
 18 Pd   -0.00030   -0.01168    0.00162
 19 Au   -0.00442   -0.00211    0.00799
 20 Pd    0.00469   -0.00712   -0.00613
 21 Au   -0.00929    0.00006    0.00999
 22 Au   -0.00291   -0.01571   -0.00869
 23 Pd    0.00362   -0.00023    0.00244
 24 Pd   -0.00448    0.00618   -0.01987
 25 Pd    0.01228   -0.00844   -0.02443
 26 Pd    0.00219    0.01757   -0.01586
 27 Pd   -0.01054   -0.01058   -0.01525
 28 Pd   -0.01284   -0.00834    0.00432
 29 Pd   -0.00439    0.00319   -0.01234
 30 Pd   -0.00646   -0.00237   -0.01182
 31 Pd   -0.00442    0.00253    0.00114
 32 Pd    0.00656    0.00419    0.00079
 33 Pd   -0.00147   -0.00716    0.02595
 34 Pd   -0.01395    0.00960    0.01504
 35 Pd    0.00107    0.00226    0.02805
 36 Pd   -0.00093    0.00139   -0.00424
 37 Pd   -0.00353    0.00528   -0.00873
 38 Pd    0.00294   -0.00688    0.01215
 39 Au    0.00221   -0.00165    0.00942
 40 Au   -0.00542    0.00235    0.01484
 41 Pd    0.01188   -0.00212    0.01724
 42 Pd    0.00784    0.01390    0.00088
 43 Pd   -0.01090    0.00179    0.00507
 44 Pd   -0.00673   -0.00130    0.00848
 45 Pd    0.00453   -0.00115   -0.00419
 46 Pd    0.00057   -0.00081   -0.00037
 47 Pd   -0.00782   -0.00806    0.00460
 48 Pd    0.00059    0.00125    0.01449
 49 Pd    0.01208   -0.00156   -0.02235
 50 Pd   -0.00044    0.00420   -0.00025
 51 Au    0.00405    0.00169    0.00585
 52 Pd    0.00272    0.00490    0.00456
 53 Pd   -0.01245   -0.00225   -0.00088
 54 Pd   -0.00472   -0.00816   -0.00231
 55 Pd    0.01849   -0.00356   -0.00007
 56 Pd   -0.00409   -0.01089   -0.01804
 57 Pd   -0.00130   -0.00105    0.00719
 58 Pd    0.00051   -0.00371   -0.01508
 59 Pd   -0.00625   -0.00679   -0.00644
 60 Au    0.00501   -0.00069   -0.02424
 61 Pd    0.00419   -0.00537    0.00484
 62 Pd    0.01222   -0.00102    0.00325
 63 Au    0.00181    0.00453   -0.02995

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.918    58.917   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    329.461   329.461   1.2% |
Hamiltonian:                                35.340     0.164   0.0% |
 Atomic:                                     5.697     3.418   0.0% |
  XC Correction:                             2.280     2.280   0.0% |
 Calculate atomic Hamiltonians:             22.012    22.012   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 7.351     7.351   0.0% |
LCAO initialization:                       275.131     0.411   0.0% |
 LCAO eigensolver:                          11.005     0.002   0.0% |
  Calculate projections:                     0.210     0.210   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.071     0.071   0.0% |
  Orbital Layouts:                           1.441     1.441   0.0% |
  Potential matrix:                          9.045     9.045   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             260.816   260.816   0.9% |
 Set positions (LCAO WFS):                   2.899     0.829   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.453     1.453   0.0% |
  ST tci:                                    0.499     0.499   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                1.041     1.041   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               27644.255   619.134   2.2% ||
 Davidson:                               24582.653  5609.613  19.7% |-------|
  Apply H:                                1640.359  1612.289   5.7% |-|
   HMM T:                                   28.070    28.070   0.1% |
  Subspace diag:                          3838.418     0.049   0.0% |
   calc_h_matrix:                         2445.701   800.020   2.8% ||
    Apply H:                              1645.681  1615.733   5.7% |-|
     HMM T:                                 29.949    29.949   0.1% |
   diagonalize:                             72.364    72.364   0.3% |
   rotate_psi:                            1320.304  1320.304   4.6% |-|
  calc. matrices:                         8406.503  5172.153  18.2% |------|
   Apply H:                               3234.350  3178.284  11.2% |---|
    HMM T:                                  56.066    56.066   0.2% |
  diagonalize:                            2412.047  2412.047   8.5% |--|
  rotate_psi:                             2675.713  2675.713   9.4% |---|
 Density:                                 1515.280     0.009   0.0% |
  Atomic density matrices:                   3.486     3.486   0.0% |
  Mix:                                     622.467   622.467   2.2% ||
  Multipole moments:                         0.225     0.225   0.0% |
  Pseudo density:                          889.092   889.083   3.1% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              823.045     3.542   0.0% |
  Atomic:                                  118.325    64.003   0.2% |
   XC Correction:                           54.321    54.321   0.2% |
  Calculate atomic Hamiltonians:           528.551   528.551   1.9% ||
  Communicate:                               1.569     1.569   0.0% |
  Poisson:                                   2.229     2.229   0.0% |
  XC 3D grid:                              168.829   168.829   0.6% |
 Orthonormalize:                           104.142     0.003   0.0% |
  calc_s_matrix:                            17.272    17.272   0.1% |
  inverse-cholesky:                          1.352     1.352   0.0% |
  projections:                              57.135    57.135   0.2% |
  rotate_psi_s:                             28.380    28.380   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     115.699   115.699   0.4% |
-------------------------------------------------------------------
Total:                                             28459.922 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:33:00 2023
