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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 03:46:13 2023
Arch:   x86_64
Pid:    37639
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8766591.846592

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*280 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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 180.03 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:48:25  -145.137457
iter:   2 03:49:20  -134.624651  -1.30  -1.20
iter:   3 03:50:14  -129.075871  -1.49  -1.27
iter:   4 03:51:08  -141.997125  -0.75  -1.32
iter:   5 03:52:02  -118.796420  -1.16  -1.40
iter:   6 03:52:56  -114.149942  -2.06  -1.73
iter:   7 03:53:49  -114.468462  -1.94  -1.82
iter:   8 03:54:43  -112.667422  -2.41  -1.84
iter:   9 03:55:36  -112.309727  -2.70  -1.98
iter:  10 03:56:30  -112.251932  -2.82  -2.06
iter:  11 03:57:24  -112.030322c -3.14  -2.14
iter:  12 03:58:18  -111.910546  -2.97  -2.21
iter:  13 03:59:12  -111.852391c -3.23  -2.33
iter:  14 04:00:06  -111.687838c -3.03  -2.47
iter:  15 04:01:00  -111.666069c -3.68  -2.68
iter:  16 04:01:53  -111.663401c -4.33  -2.83
iter:  17 04:02:47  -111.647675c -3.88  -2.85
iter:  18 04:03:40  -111.644954c -4.36  -2.99
iter:  19 04:04:35  -111.643721c -4.80  -3.12
iter:  20 04:05:29  -111.644503c -4.74  -3.21
iter:  21 04:06:23  -111.644440c -5.26  -3.45
iter:  22 04:07:16  -111.644280c -5.72  -3.57
iter:  23 04:08:10  -111.644185c -5.69  -3.63
iter:  24 04:09:05  -111.643652c -5.93  -3.76
iter:  25 04:10:02  -111.643604c -6.12  -3.94
iter:  26 04:10:58  -111.643616c -6.56  -4.05c
iter:  27 04:11:55  -111.643605c -6.83  -4.10c
iter:  28 04:12:51  -111.643695c -6.98  -4.17c
iter:  29 04:13:48  -111.643653c -7.38  -4.19c
iter:  30 04:14:44  -111.643700c -7.47c -4.21c

Converged after 30 iterations.

Dipole moment: (1.284987, 0.879130, -0.070737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -184.628811
Potential:      +23.005238
External:        +0.000000
XC:             +53.598486
Entropy (-ST):   -2.133301
Local:           -2.551963
--------------------------
Free energy:   -112.710351
Extrapolated:  -111.643700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46400    1.47757
  0   288     -0.43883    1.37477
  0   289     -0.42063    1.29402
  0   290     -0.38952    1.14638

  1   287     -0.44666    1.40793
  1   288     -0.41264    1.25710
  1   289     -0.39734    1.18439
  1   290     -0.37529    1.07611


Fermi level: -0.36004

No gap

Forces in eV/Ang:
  0 Au    0.10453    0.05543   -0.03306
  1 Au    0.03398    0.00819   -0.31401
  2 Pd   -0.00301    0.10673    0.13806
  3 Pd    0.28698   -0.03663    0.04781
  4 Pd   -0.46828   -0.04420   -0.32257
  5 Pd   -0.23734    0.22051   -0.17754
  6 Au    0.26064   -0.17062    0.03823
  7 Pd   -0.11470    0.03394    0.24112
  8 Pd    0.18398   -0.07321    0.07305
  9 Pd    0.16695   -0.11888   -0.01704
 10 Pd   -0.06730   -0.04717   -0.04318
 11 Pd   -0.18609    0.17914   -0.05383
 12 Pd   -0.05882   -0.10209    0.13894
 13 Pd    0.11021    0.17690   -0.01203
 14 Pd   -0.08102    0.14052   -0.05661
 15 Pd    0.04001   -0.07400   -0.13309
 16 Au   -0.00047    0.04864   -0.03454
 17 Pd    0.13732    0.06517    0.18218
 18 Pd    0.17746    0.39263    0.24434
 19 Pd   -0.03508   -0.15496    0.21413
 20 Pd    0.22742    0.16900    0.09921
 21 Pd   -0.06079   -0.13698    0.03259
 22 Pd   -0.21330   -0.03544   -0.01133
 23 Pd    0.04366    0.19629   -0.15118
 24 Pd    0.18314   -0.07625   -0.01466
 25 Pd    0.25495   -0.23432    0.15506
 26 Pd   -0.29916    0.06023   -0.00416
 27 Au   -0.27624    0.08739   -0.56017
 28 Pd    0.26802    0.02113   -0.02636
 29 Pd   -0.06369   -0.10119   -0.12878
 30 Au   -0.21631    0.01657    0.35915
 31 Au    0.06469    0.13160   -0.26199
 32 Pd    0.05424   -0.19298   -0.03216
 33 Pd   -0.03786   -0.07638    0.09588
 34 Pd   -0.06948   -0.18540    0.07565
 35 Au    0.10402   -0.14699    0.73224
 36 Pd    0.20051   -0.07158   -0.01519
 37 Pd   -0.23501   -0.09945   -0.41976
 38 Au   -0.17884    0.07319    0.00369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290102    0.005543   10.065708    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077879    2.199031   10.037613    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587099    4.040729   10.902046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821265    1.828180   10.893020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232821    3.659267   11.675207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461082    1.487525   11.689710    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.997962    3.280256   12.530513    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165595    1.102500   12.550802    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708381    2.923628   13.353220    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911846    0.720850   13.344211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375502    2.559864   14.160822    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568791    0.384282   14.159757    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068600    2.188003   14.998260    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290670    0.017690   14.983163    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784466    1.845896   15.797930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591401    4.022656   15.790281    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484770    1.470338   16.619362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293381    3.670204   16.641034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194811    1.138369   17.466475    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968390    3.281822   17.463454    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917894    0.749638   18.271188    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683905    2.917251   18.264525    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566070    0.362824   19.079358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386598    2.584210   19.065374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887628    4.388799   10.067548    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689642    6.571204   10.084520    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352317    6.234290   10.887823    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.046858    5.870638   11.651448    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.793532    5.497643   12.524054    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478448    5.119042   13.333036    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155434    4.764449   14.201055    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670616    6.607796   14.958167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874738    4.377126   14.981150    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378447    6.220630   15.813178    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067533    5.843359   16.630381    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777132    5.480831   17.515265    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504867    5.122003   18.259747    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153565    4.752848   19.038516    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.954014    6.968323   19.080860    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:16:08  -115.320391  -1.53
iter:   2 04:17:04  -120.359692  -1.78  -1.95
iter:   3 04:18:02  -113.792453  -2.08  -1.78
iter:   4 04:19:00  -112.151900  -2.70  -2.09
iter:   5 04:19:58  -112.112390  -3.06  -2.40
iter:   6 04:20:55  -111.932320c -3.31  -2.42
iter:   7 04:21:53  -111.881069c -3.59  -2.66
iter:   8 04:22:50  -111.865369c -3.89  -2.83
iter:   9 04:23:48  -111.861064c -4.48  -3.00
iter:  10 04:24:46  -111.858493c -4.70  -3.08
iter:  11 04:25:44  -111.857071c -4.82  -3.16
iter:  12 04:26:40  -111.855764c -4.78  -3.26
iter:  13 04:27:39  -111.856495c -5.23  -3.43
iter:  14 04:28:37  -111.856103c -5.44  -3.52
iter:  15 04:29:34  -111.855670c -5.27  -3.54
iter:  16 04:30:31  -111.855403c -5.69  -3.71
iter:  17 04:31:30  -111.855464c -5.92  -3.77
iter:  18 04:32:27  -111.855143c -6.03  -3.78
iter:  19 04:33:24  -111.855036c -6.42  -3.95
iter:  20 04:34:21  -111.855077c -6.66  -4.03c
iter:  21 04:35:20  -111.854920c -6.51  -4.08c
iter:  22 04:36:18  -111.854979c -6.80  -4.14c
iter:  23 04:37:15  -111.855008c -6.93  -4.29c
iter:  24 04:38:12  -111.855036c -7.17  -4.39c
iter:  25 04:39:11  -111.855056c -7.18  -4.48c
iter:  26 04:40:08  -111.855043c -7.19  -4.47c
iter:  27 04:41:06  -111.855023c -7.62c -4.65c

Converged after 27 iterations.

Dipole moment: (0.456553, -0.162756, 0.050215) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -190.971197
Potential:      +28.390626
External:        +0.000000
XC:             +54.394807
Entropy (-ST):   -2.130729
Local:           -2.603896
--------------------------
Free energy:   -112.920387
Extrapolated:  -111.855023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46852    1.48043
  0   288     -0.44105    1.36807
  0   289     -0.42223    1.28403
  0   290     -0.39083    1.13427

  1   287     -0.44880    1.40107
  1   288     -0.41336    1.24281
  1   289     -0.39943    1.17623
  1   290     -0.37881    1.07485


Fermi level: -0.36381

No gap

Forces in eV/Ang:
  0 Au    0.17986    0.10040   -0.02571
  1 Au    0.08456   -0.02654   -0.03814
  2 Pd   -0.05120    0.01240   -0.01964
  3 Pd    0.07126   -0.01676   -0.03892
  4 Pd   -0.00914   -0.02512   -0.13867
  5 Pd   -0.06589    0.04756   -0.15662
  6 Au   -0.11579    0.07623   -0.04962
  7 Pd   -0.03055    0.05853   -0.01782
  8 Pd    0.05644   -0.01128    0.03871
  9 Pd    0.03439    0.02591   -0.03690
 10 Pd    0.02344    0.00335   -0.02094
 11 Pd    0.01695   -0.05502   -0.01155
 12 Pd   -0.02903    0.05600    0.02309
 13 Pd   -0.05972   -0.10384   -0.00477
 14 Pd   -0.02299    0.04382    0.01692
 15 Pd   -0.03055    0.08215    0.00684
 16 Au    0.03615   -0.06048    0.00877
 17 Pd   -0.00841   -0.06805   -0.02935
 18 Pd    0.13202   -0.01773    0.20471
 19 Pd    0.07481   -0.02389    0.14973
 20 Pd    0.04032   -0.01700    0.02175
 21 Pd    0.01238   -0.06724    0.02789
 22 Pd   -0.05702    0.03756    0.00379
 23 Pd   -0.03571    0.03873   -0.03440
 24 Pd    0.09956   -0.05610    0.02222
 25 Pd    0.04327   -0.00362    0.02710
 26 Pd   -0.09800    0.03181   -0.04887
 27 Au   -0.19892   -0.17210   -0.07640
 28 Pd   -0.09916   -0.01339   -0.02692
 29 Pd    0.07257   -0.04091    0.01165
 30 Au    0.05004    0.02724   -0.21166
 31 Au   -0.04437   -0.07207    0.22625
 32 Pd    0.03020    0.06471    0.08675
 33 Pd   -0.09666    0.03472    0.00908
 34 Pd    0.19098    0.04721    0.01352
 35 Au    0.09213    0.03575    0.25596
 36 Pd   -0.00476   -0.03304   -0.01755
 37 Pd   -0.08133   -0.02375   -0.13765
 38 Au   -0.20160    0.08322   -0.02476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.313055    0.018288   10.062005    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088317    2.196194   10.025944    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581189    4.044631   10.903023    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.836082    1.825414   10.889695    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220863    3.655372   11.651870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448034    1.498090   11.667706    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.990829    3.284975   12.525744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159437    1.109967   12.554389    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719108    2.920635   13.359338    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919660    0.721035   13.339604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376608    2.559146   14.157427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566387    0.382182   14.157184    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063917    2.192011   15.004132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286427    0.009969   14.982338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779955    1.854170   15.798540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588849    4.030302   15.787959    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488882    1.464573   16.619558    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295623    3.663961   16.641933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214007    1.145498   17.495522    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976106    3.275485   17.485526    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927794    0.751638   18.275981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683900    2.906388   18.268466    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554593    0.366283   19.079527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383543    2.593203   19.057925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903254    4.380623   10.069741    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700521    6.565329   10.091226    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334164    6.239323   10.882151    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017728    5.853043   11.629676    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788469    5.496607   12.520369    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485241    5.112017   13.331364    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156101    4.767943   14.185282    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667062    6.602642   14.977868    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879447    4.380008   14.990296    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366539    6.222810   15.816448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087699    5.844423   16.633687    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790067    5.481483   17.561531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508999    5.116566   18.257390    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138809    4.747821   19.013030    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926848    6.979523   19.078122    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:31  -113.951606  -2.08
iter:   2 04:43:29  -126.266396  -1.71  -2.06
iter:   3 04:44:25  -113.094982  -2.17  -1.69
iter:   4 04:45:22  -112.106384  -2.79  -2.25
iter:   5 04:46:20  -111.960728  -3.41  -2.60
iter:   6 04:47:16  -111.962333c -4.12  -2.83
iter:   7 04:48:12  -111.933927c -4.47  -2.86
iter:   8 04:49:09  -111.927085c -4.36  -3.08
iter:   9 04:50:06  -111.925838c -4.71  -3.28
iter:  10 04:51:02  -111.926040c -5.13  -3.42
iter:  11 04:52:00  -111.925002c -5.42  -3.43
iter:  12 04:52:56  -111.924578c -5.23  -3.60
iter:  13 04:53:52  -111.924910c -5.91  -3.73
iter:  14 04:54:51  -111.924511c -6.07  -3.78
iter:  15 04:55:48  -111.924386c -5.85  -3.85
iter:  16 04:56:44  -111.924323c -6.36  -4.05c
iter:  17 04:57:40  -111.924244c -6.40  -4.14c
iter:  18 04:58:38  -111.924208c -6.69  -4.33c
iter:  19 04:59:34  -111.924181c -7.22  -4.50c
iter:  20 05:00:31  -111.924224c -7.38  -4.47c
iter:  21 05:01:28  -111.924173c -7.37  -4.57c
iter:  22 05:02:26  -111.924198c -7.67c -4.67c

Converged after 22 iterations.

Dipole moment: (0.438395, -0.664464, 0.106127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.246554
Potential:      +30.213674
External:        +0.000000
XC:             +54.754461
Entropy (-ST):   -2.123387
Local:           -2.584085
--------------------------
Free energy:   -112.985891
Extrapolated:  -111.924198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47153    1.47666
  0   288     -0.44427    1.36476
  0   289     -0.42451    1.27619
  0   290     -0.39231    1.12196

  1   287     -0.44980    1.38846
  1   288     -0.41513    1.23234
  1   289     -0.40128    1.16587
  1   290     -0.38418    1.08170


Fermi level: -0.36780

No gap

Forces in eV/Ang:
  0 Au    0.12920    0.03561    0.04993
  1 Au    0.12017   -0.00365    0.00917
  2 Pd   -0.03186   -0.00492   -0.02543
  3 Pd   -0.04577    0.01738   -0.03086
  4 Pd    0.00722   -0.05875   -0.11175
  5 Pd    0.05026   -0.06540   -0.07620
  6 Au   -0.03280    0.00637   -0.01735
  7 Pd   -0.04948   -0.02415   -0.03775
  8 Pd   -0.04441    0.02370    0.00792
  9 Pd   -0.07236    0.04011    0.06945
 10 Pd    0.02551   -0.01121   -0.00967
 11 Pd    0.04114   -0.03263   -0.01616
 12 Pd    0.00698    0.00325    0.02330
 13 Pd   -0.00205   -0.04894   -0.01449
 14 Pd   -0.00628   -0.01219    0.00803
 15 Pd   -0.01126    0.00201    0.06497
 16 Au    0.03212   -0.04908   -0.01413
 17 Pd    0.01355   -0.02488   -0.16095
 18 Pd    0.06475   -0.05515    0.10181
 19 Pd    0.07290    0.04809    0.08093
 20 Pd   -0.00311   -0.03656    0.04590
 21 Pd    0.03940   -0.01351    0.00693
 22 Pd   -0.01110    0.01228   -0.00849
 23 Pd   -0.05763   -0.00684    0.00434
 24 Pd    0.03603   -0.00605   -0.00173
 25 Pd   -0.03842    0.05455   -0.01257
 26 Pd   -0.00723    0.00200   -0.04439
 27 Au   -0.04720   -0.00295   -0.12965
 28 Pd   -0.09057    0.03356    0.05338
 29 Pd   -0.00526    0.02434    0.01905
 30 Au    0.03178    0.00642   -0.05206
 31 Au   -0.07194    0.00119    0.07836
 32 Pd   -0.00697    0.04068    0.07502
 33 Pd    0.05537   -0.00117   -0.02895
 34 Pd    0.10460    0.00947   -0.06180
 35 Au    0.02053    0.03219    0.16611
 36 Pd   -0.03862   -0.01288   -0.00917
 37 Pd   -0.01058    0.01868   -0.03250
 38 Au   -0.16383    0.05659    0.02722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.347697    0.031672   10.067570    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113757    2.194199   10.016617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572841    4.047476   10.901446    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.840824    1.826196   10.883631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.208843    3.643186   11.616688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445682    1.496428   11.641050    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985470    3.286078   12.520938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146510    1.110587   12.553719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720383    2.921783   13.364956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914626    0.725875   13.348057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380337    2.556277   14.153423    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569032    0.378383   14.152425    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061674    2.193218   15.013042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285404    0.000491   14.979390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775350    1.858685   15.799344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586242    4.033671   15.795245    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496256    1.454276   16.616892    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300988    3.657539   16.619143    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237309    1.146118   17.531048    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991480    3.277581   17.513505    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935895    0.749266   18.287375    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689360    2.896397   18.272171    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543560    0.369608   19.078087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373256    2.599768   19.052439    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.920096    4.374153   10.070429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703864    6.567569   10.095045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.318926    6.243220   10.871899    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.990484    5.844365   11.589031    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775035    5.501755   12.526597    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487130    5.110697   13.331674    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158455    4.771093   14.173599    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654507    6.601959   14.997298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881640    4.385323   15.006823    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368498    6.222694   15.814931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114374    5.843847   16.626612    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801826    5.484895   17.623697    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507897    5.110537   18.254428    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125783    4.746690   18.988043    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.883299    6.995706   19.081082    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:03:51  -113.536396  -2.00
iter:   2 05:04:49  -116.359610  -2.01  -2.09
iter:   3 05:05:49  -113.689678  -2.31  -1.97
iter:   4 05:06:47  -112.064277  -3.13  -2.13
iter:   5 05:07:46  -111.997297  -3.74  -2.77
iter:   6 05:08:45  -111.985906c -4.16  -2.93
iter:   7 05:09:44  -111.978464c -4.29  -3.05
iter:   8 05:10:43  -111.976733c -4.63  -3.19
iter:   9 05:11:41  -111.976068c -5.07  -3.29
iter:  10 05:12:40  -111.976378c -5.07  -3.38
iter:  11 05:13:38  -111.975763c -5.33  -3.42
iter:  12 05:14:38  -111.974093c -5.44  -3.55
iter:  13 05:15:36  -111.974016c -5.98  -3.66
iter:  14 05:16:35  -111.973923c -5.84  -3.81
iter:  15 05:17:33  -111.973917c -6.06  -3.98
iter:  16 05:18:32  -111.973949c -6.41  -4.13c
iter:  17 05:19:30  -111.973884c -6.65  -4.23c
iter:  18 05:20:29  -111.973961c -6.93  -4.27c
iter:  19 05:21:26  -111.973937c -7.23  -4.27c
iter:  20 05:22:26  -111.973903c -7.01  -4.39c
iter:  21 05:23:23  -111.973964c -7.24  -4.50c
iter:  22 05:24:22  -111.973969c -7.50c -4.76c

Converged after 22 iterations.

Dipole moment: (1.022879, -1.405162, 0.189534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.772040
Potential:      +32.249369
External:        +0.000000
XC:             +55.176654
Entropy (-ST):   -2.109959
Local:           -2.572972
--------------------------
Free energy:   -113.028948
Extrapolated:  -111.973969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47869    1.47434
  0   288     -0.45121    1.36117
  0   289     -0.42995    1.26544
  0   290     -0.39991    1.12113

  1   287     -0.45368    1.37189
  1   288     -0.42106    1.22363
  1   289     -0.40573    1.14973
  1   290     -0.39362    1.09006


Fermi level: -0.37556

No gap

Forces in eV/Ang:
  0 Au    0.04735   -0.01220   -0.02539
  1 Au    0.09696    0.03269    0.00825
  2 Pd   -0.00460   -0.00995    0.00738
  3 Pd   -0.05963    0.00867    0.01414
  4 Pd    0.03702   -0.02528   -0.02064
  5 Pd    0.02912   -0.06149    0.01398
  6 Au   -0.02626    0.02134    0.03791
  7 Pd   -0.00056   -0.01589   -0.00543
  8 Pd   -0.05446    0.02114   -0.02485
  9 Pd   -0.07368    0.00938    0.06301
 10 Pd   -0.01576    0.00500   -0.04815
 11 Pd    0.02497    0.00313   -0.05083
 12 Pd    0.02922   -0.01224    0.00039
 13 Pd    0.00820    0.01629   -0.03024
 14 Pd    0.02723   -0.06512    0.03013
 15 Pd   -0.00278   -0.02699    0.04922
 16 Au    0.03827   -0.00544   -0.01968
 17 Pd    0.01562   -0.01759   -0.05914
 18 Pd   -0.02758   -0.01353    0.00458
 19 Pd    0.02545    0.05523    0.00476
 20 Pd   -0.02265   -0.03655    0.02694
 21 Pd    0.02800    0.02508   -0.00492
 22 Pd    0.00463   -0.02685   -0.02949
 23 Pd   -0.02468   -0.00970   -0.01751
 24 Pd   -0.01718    0.04349   -0.01821
 25 Pd   -0.04171    0.05456    0.00436
 26 Pd    0.01979   -0.00626    0.00030
 27 Au    0.03988   -0.01967   -0.03134
 28 Pd   -0.04194    0.01743    0.04791
 29 Pd   -0.04740    0.04054    0.00744
 30 Au    0.03780   -0.02548   -0.08602
 31 Au    0.00183   -0.00418    0.04267
 32 Pd   -0.01523   -0.02237    0.02765
 33 Pd    0.06233   -0.00937   -0.03781
 34 Pd    0.01625   -0.00386   -0.02512
 35 Au   -0.06345    0.04362    0.06308
 36 Pd   -0.00436    0.00316   -0.01018
 37 Pd    0.02297    0.02081    0.00678
 38 Au   -0.06673    0.00842    0.06922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.364614    0.034968   10.064639    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.133022    2.197571   10.013242    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569624    4.047627   10.902551    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.837172    1.826912   10.883823    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.208310    3.636829   11.602610    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446253    1.490442   11.633599    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980348    3.289517   12.524175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142671    1.110014   12.554003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715819    2.924066   13.364024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905835    0.727800   13.356981    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379065    2.556156   14.145757    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571968    0.378065   14.144389    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064092    2.192352   15.016092    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285758   -0.000188   14.974751    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777045    1.852847   15.803383    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585025    4.031998   15.802324    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503321    1.450709   16.613802    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304699    3.653090   16.607680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241875    1.146524   17.543946    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998967    3.283707   17.523717    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936691    0.744780   18.294064    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693897    2.895572   18.272990    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539632    0.367298   19.074006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367664    2.601724   19.047530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924167    4.376968   10.068556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701514    6.573554   10.097816    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.314822    6.244149   10.868992    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.984834    5.837295   11.572314    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766720    5.504853   12.533286    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482410    5.114261   13.332142    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163465    4.769039   14.158248    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651866    6.600662   15.009400    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881016    4.383551   15.015069    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374788    6.221682   15.810516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124915    5.843045   16.622742    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798319    5.490999   17.653216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508248    5.108707   18.252107    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123232    4.748091   18.978882    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.861296    7.001971   19.090128    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:25:46  -112.192368  -2.69
iter:   2 05:26:44  -112.142515  -2.99  -2.55
iter:   3 05:27:40  -112.068667c -3.66  -2.66
iter:   4 05:28:36  -112.000510c -4.23  -2.75
iter:   5 05:29:33  -111.994299c -4.85  -3.14
iter:   6 05:30:30  -111.992293c -4.80  -3.35
iter:   7 05:31:28  -111.991560c -5.18  -3.50
iter:   8 05:32:26  -111.991231c -5.51  -3.61
iter:   9 05:33:23  -111.991156c -5.57  -3.77
iter:  10 05:34:21  -111.991415c -5.94  -3.97
iter:  11 05:35:18  -111.991063c -6.28  -3.88
iter:  12 05:36:15  -111.991197c -6.43  -3.99
iter:  13 05:37:13  -111.990946c -6.53  -4.14c
iter:  14 05:38:10  -111.990986c -6.63  -4.29c
iter:  15 05:39:07  -111.990933c -7.04  -4.44c
iter:  16 05:40:05  -111.990918c -7.14  -4.55c
iter:  17 05:41:01  -111.990863c -7.36  -4.59c
iter:  18 05:42:00  -111.990897c -7.67c -4.50c

Converged after 18 iterations.

Dipole moment: (1.316214, -1.825712, 0.236745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.631452
Potential:      +32.927445
External:        +0.000000
XC:             +55.329602
Entropy (-ST):   -2.104037
Local:           -2.564473
--------------------------
Free energy:   -113.042916
Extrapolated:  -111.990897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48298    1.47692
  0   288     -0.45454    1.35989
  0   289     -0.43322    1.26379
  0   290     -0.40487    1.12773

  1   287     -0.45485    1.36125
  1   288     -0.42413    1.22104
  1   289     -0.40735    1.13990
  1   290     -0.39743    1.09096


Fermi level: -0.37918

No gap

Forces in eV/Ang:
  0 Au    0.00834   -0.00120   -0.03806
  1 Au    0.04112    0.02988    0.00221
  2 Pd    0.00027    0.00076    0.01969
  3 Pd   -0.01959    0.00845    0.04127
  4 Pd    0.01337   -0.01572   -0.00500
  5 Pd    0.00917   -0.03673    0.01664
  6 Au    0.01200   -0.01003    0.00747
  7 Pd    0.00830   -0.00532   -0.01761
  8 Pd   -0.03977    0.00357   -0.01188
  9 Pd   -0.03263   -0.00178    0.03316
 10 Pd   -0.02112    0.02740   -0.03852
 11 Pd    0.00831    0.00391   -0.04069
 12 Pd    0.01504   -0.01878    0.01735
 13 Pd    0.00958    0.01966   -0.01558
 14 Pd    0.03373   -0.04867    0.03071
 15 Pd   -0.00948   -0.01670    0.02357
 16 Au    0.01784    0.00176   -0.02607
 17 Pd    0.02343    0.00911   -0.03565
 18 Pd   -0.03373    0.00551   -0.01044
 19 Pd    0.00118    0.00599   -0.01305
 20 Pd   -0.01600   -0.00837    0.01402
 21 Pd    0.00729    0.01429   -0.00824
 22 Pd   -0.01168   -0.01680   -0.04022
 23 Pd   -0.00339    0.00253   -0.01026
 24 Pd   -0.00677    0.04376   -0.01076
 25 Pd   -0.00074    0.02001    0.02775
 26 Pd   -0.00031   -0.00768    0.01794
 27 Au    0.05747    0.00623   -0.02372
 28 Pd   -0.01229    0.00189    0.02440
 29 Pd   -0.02571    0.01942    0.00489
 30 Au   -0.01601   -0.00297   -0.02324
 31 Au    0.00046   -0.02111    0.04235
 32 Pd    0.00955   -0.02666    0.02648
 33 Pd    0.05851   -0.02791   -0.04054
 34 Pd   -0.02209   -0.00108   -0.02314
 35 Au   -0.05171    0.03170    0.02120
 36 Pd    0.00169    0.00859   -0.01186
 37 Pd    0.01354   -0.00001    0.01855
 38 Au   -0.02152    0.00177    0.06239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.378829    0.038726   10.056682    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.151881    2.203790   10.010455    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566895    4.048375   10.906301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.833906    1.828490   10.890235    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.208702    3.629919   11.590444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446676    1.482208   11.628756    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.978565    3.290154   12.525880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140860    1.109742   12.551057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707968    2.925517   13.362610    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896579    0.728898   13.366835    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375313    2.560693   14.134960    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574892    0.377799   14.133107    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067130    2.189397   15.021701    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286842    0.001036   14.969670    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782936    1.842890   15.810778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582247    4.029635   15.810039    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510625    1.447882   16.607723    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310944    3.651400   16.594460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241841    1.148028   17.553716    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004636    3.287036   17.530453    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935738    0.741168   18.300786    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697672    2.895813   18.272620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.533896    0.364067   19.065061    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363387    2.604357   19.042460    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.927720    4.384510   10.066189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701592    6.579479   10.104816    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.309991    6.244034   10.869398    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.987201    5.832355   11.555804    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758871    5.506781   12.540573    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476899    5.118417   13.333214    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163396    4.768276   14.144104    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649281    6.595497   15.026458    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883103    4.379129   15.025795    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386594    6.216687   15.801586    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130271    5.842859   16.616716    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790034    5.499805   17.679292    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508829    5.108389   18.248505    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122017    4.748135   18.973688    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.841435    7.007549   19.104959    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:43:21  -112.146237  -2.67
iter:   2 05:44:19  -113.906605  -2.78  -2.61
iter:   3 05:45:15  -112.060949  -3.14  -2.09
iter:   4 05:46:12  -112.007790  -3.93  -2.84
iter:   5 05:47:07  -112.005347c -4.55  -3.28
iter:   6 05:48:04  -112.003495c -4.90  -3.34
iter:   7 05:48:59  -112.003406c -4.82  -3.47
iter:   8 05:49:56  -112.002361c -5.52  -3.56
iter:   9 05:50:52  -112.002077c -5.50  -3.75
iter:  10 05:51:48  -112.002518c -5.90  -3.97
iter:  11 05:52:45  -112.002012c -6.24  -3.90
iter:  12 05:53:41  -112.002077c -6.51  -4.07c
iter:  13 05:54:37  -112.001985c -6.31  -4.17c
iter:  14 05:55:33  -112.001975c -6.91  -4.43c
iter:  15 05:56:29  -112.001976c -7.17  -4.46c
iter:  16 05:57:25  -112.001993c -7.31  -4.57c
iter:  17 05:58:20  -112.001999c -7.44c -4.67c

Converged after 17 iterations.

Dipole moment: (1.576247, -2.329096, 0.294186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.304996
Potential:      +33.469318
External:        +0.000000
XC:             +55.447095
Entropy (-ST):   -2.098077
Local:           -2.564377
--------------------------
Free energy:   -113.051038
Extrapolated:  -112.001999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48664    1.48080
  0   288     -0.45652    1.35698
  0   289     -0.43625    1.26557
  0   290     -0.40971    1.13849

  1   287     -0.45522    1.35130
  1   288     -0.42682    1.22120
  1   289     -0.40844    1.13223
  1   290     -0.39892    1.08523


Fermi level: -0.38183

No gap

Forces in eV/Ang:
  0 Au   -0.01072    0.02373   -0.04535
  1 Au   -0.02095    0.00957   -0.01544
  2 Pd    0.00652   -0.00188    0.02539
  3 Pd    0.02090    0.00670    0.03399
  4 Pd   -0.00236    0.01089    0.00680
  5 Pd   -0.00442    0.00230    0.00970
  6 Au    0.01213   -0.00912    0.01194
  7 Pd    0.00881    0.00702   -0.01547
  8 Pd   -0.00111   -0.01038    0.02453
  9 Pd    0.00539   -0.01882    0.02986
 10 Pd   -0.01498    0.01384   -0.01513
 11 Pd   -0.00019    0.01149   -0.01735
 12 Pd    0.00605   -0.01465   -0.00167
 13 Pd    0.00677    0.01166   -0.00340
 14 Pd    0.01428   -0.02932    0.00359
 15 Pd    0.00538   -0.01115   -0.01004
 16 Au    0.00611    0.02313   -0.03078
 17 Pd    0.00313    0.01713    0.01774
 18 Pd   -0.03589    0.00950   -0.00829
 19 Pd   -0.01388   -0.02374   -0.02187
 20 Pd   -0.00865    0.00985   -0.00302
 21 Pd   -0.01726    0.01454   -0.00617
 22 Pd    0.00851   -0.00508   -0.03558
 23 Pd    0.01315   -0.00301   -0.01037
 24 Pd    0.00915    0.02058   -0.00724
 25 Pd    0.00898   -0.00015    0.02605
 26 Pd    0.01435   -0.01444    0.02862
 27 Au    0.02504    0.01376   -0.00321
 28 Pd    0.02251   -0.00649    0.01624
 29 Pd   -0.02085   -0.00201    0.00421
 30 Au    0.00963   -0.00245   -0.00564
 31 Au    0.00426   -0.01416    0.01118
 32 Pd   -0.00829   -0.02946   -0.00414
 33 Pd   -0.00234   -0.01568   -0.01861
 34 Pd   -0.02723    0.00366    0.01358
 35 Au   -0.02605    0.00232    0.00203
 36 Pd   -0.00741    0.00915   -0.02278
 37 Pd    0.01074   -0.00787    0.00481
 38 Au    0.00538   -0.00110    0.02389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.380246    0.041911   10.049682    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.153629    2.206384   10.008813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567179    4.047984   10.909828    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.834620    1.829734   10.895518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.209735    3.629817   11.589566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446999    1.479942   11.629632    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979036    3.289653   12.527948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141817    1.110263   12.548207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705493    2.924900   13.364846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894485    0.727152   13.372831    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372800    2.563296   14.130828    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575972    0.378860   14.128609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068818    2.187148   15.022247    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287765    0.002564   14.968075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786138    1.836670   15.812936    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582302    4.027691   15.810967    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513020    1.450021   16.602837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312355    3.652887   16.593291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236862    1.148589   17.553918    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004264    3.285669   17.528599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933862    0.741025   18.301706    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696684    2.898138   18.271689    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534349    0.362647   19.058947    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363884    2.603990   19.040444    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.928855    4.388937   10.064731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701761    6.581504   10.108913    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.311641    6.242103   10.872922    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.991676    5.832868   11.553239    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759296    5.506498   12.544354    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473022    5.119549   13.334208    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165249    4.767543   14.139528    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649262    6.592649   15.031600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882229    4.374914   15.027505    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389216    6.213942   15.797203    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128135    5.843527   16.616841    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784544    5.502351   17.683297    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507653    5.109609   18.245094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123799    4.747615   18.974278    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.838330    7.008303   19.111177    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:59:44  -112.021951  -3.42
iter:   2 06:00:40  -112.034343  -3.85  -3.04
iter:   3 06:01:36  -112.039042c -4.31  -3.06
iter:   4 06:02:32  -112.005622c -4.79  -2.90
iter:   5 06:03:29  -112.005476c -5.50  -3.64
iter:   6 06:04:25  -112.005428c -5.70  -3.73
iter:   7 06:05:22  -112.005486c -5.74  -3.86
iter:   8 06:06:18  -112.005476c -6.09  -4.08c
iter:   9 06:07:14  -112.005410c -6.39  -4.18c
iter:  10 06:08:11  -112.005281c -6.36  -4.31c
iter:  11 06:09:08  -112.005358c -6.89  -4.17c
iter:  12 06:10:04  -112.005338c -7.21  -4.53c
iter:  13 06:11:00  -112.005355c -7.29  -4.71c
iter:  14 06:11:56  -112.005347c -7.53c -4.86c

Converged after 14 iterations.

Dipole moment: (1.566952, -2.596697, 0.325275) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.303267
Potential:      +33.474828
External:        +0.000000
XC:             +55.440373
Entropy (-ST):   -2.097318
Local:           -2.568622
--------------------------
Free energy:   -113.054006
Extrapolated:  -112.005347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48683    1.48312
  0   288     -0.45612    1.35703
  0   289     -0.43673    1.26970
  0   290     -0.40992    1.14151

  1   287     -0.45433    1.34921
  1   288     -0.42664    1.22232
  1   289     -0.40757    1.13000
  1   290     -0.39788    1.08211


Fermi level: -0.38143

No gap

Forces in eV/Ang:
  0 Au   -0.01017    0.02364   -0.02677
  1 Au   -0.01520    0.01021   -0.00842
  2 Pd    0.00243   -0.00050    0.01684
  3 Pd    0.01018    0.00321    0.02395
  4 Pd   -0.00324    0.01109    0.00370
  5 Pd    0.00176    0.01282   -0.00097
  6 Au    0.01484   -0.01177   -0.01305
  7 Pd    0.00098    0.00675   -0.01118
  8 Pd    0.00318   -0.01103    0.02702
  9 Pd    0.01130   -0.01323    0.01567
 10 Pd    0.01194    0.00939   -0.00962
 11 Pd    0.00637   -0.00570   -0.00134
 12 Pd   -0.01076   -0.01065    0.00288
 13 Pd    0.00772    0.00054   -0.00070
 14 Pd    0.00180   -0.00878    0.00458
 15 Pd   -0.00569   -0.00316   -0.00872
 16 Au   -0.00619    0.01236   -0.01348
 17 Pd    0.00715    0.01448    0.00478
 18 Pd   -0.01749    0.00081   -0.00220
 19 Pd   -0.01386   -0.02189   -0.01916
 20 Pd   -0.00316    0.00902    0.00131
 21 Pd   -0.00999    0.00220   -0.00691
 22 Pd    0.00522    0.00459   -0.03202
 23 Pd    0.00398    0.00384   -0.00900
 24 Pd    0.01292    0.00418    0.00347
 25 Pd    0.01361    0.00267    0.02020
 26 Pd    0.00232   -0.00692    0.01745
 27 Au    0.01722    0.01428   -0.00676
 28 Pd    0.01043   -0.00794    0.01371
 29 Pd    0.00465   -0.01125    0.01031
 30 Au   -0.00204    0.00518    0.01208
 31 Au   -0.01654   -0.01131    0.01200
 32 Pd   -0.00510   -0.01183    0.00901
 33 Pd   -0.00235   -0.00604   -0.01467
 34 Pd   -0.01180    0.00239    0.00373
 35 Au   -0.01151   -0.00754   -0.00440
 36 Pd   -0.00424    0.00319   -0.01420
 37 Pd   -0.00279   -0.00928   -0.00068
 38 Au    0.00567    0.00414    0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.381571    0.044887   10.043142    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.155262    2.208809   10.007278    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567445    4.047618   10.913125    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.835287    1.830896   10.900456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.210700    3.629722   11.588746    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447301    1.477825   11.630451    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979475    3.289185   12.529880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142712    1.110750   12.545543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703181    2.924323   13.366935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892529    0.725521   13.378434    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370452    2.565729   14.126966    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576981    0.379850   14.124407    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070395    2.185046   15.022757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288628    0.003992   14.966584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789131    1.830857   15.814953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582354    4.025874   15.811834    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.515258    1.452020   16.598271    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313673    3.654277   16.592198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232209    1.149114   17.554106    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003917    3.284391   17.526867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932109    0.740891   18.302565    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695761    2.900310   18.270819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534773    0.361320   19.053233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364348    2.603647   19.038560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.929916    4.393074   10.063368    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701919    6.583396   10.112742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.313183    6.240299   10.876215    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.995857    5.833348   11.550843    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759693    5.506234   12.547887    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469400    5.120607   13.335137    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166980    4.766858   14.135253    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649245    6.589987   15.036406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881413    4.370974   15.029104    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391666    6.211376   15.793107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126138    5.844151   16.616958    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779413    5.504730   17.687040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506554    5.110749   18.241907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125464    4.747129   18.974829    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.835428    7.009007   19.116989    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:13:20  -112.025701  -3.48
iter:   2 06:14:16  -112.243716  -3.68  -3.02
iter:   3 06:15:13  -112.029291c -3.92  -2.52
iter:   4 06:16:09  -112.006795c -4.79  -3.00
iter:   5 06:17:06  -112.006729c -5.57  -3.63
iter:   6 06:18:04  -112.006753c -5.76  -3.73
iter:   7 06:19:06  -112.006790c -5.78  -3.87
iter:   8 06:20:03  -112.006819c -6.07  -4.09c
iter:   9 06:21:01  -112.006604c -6.38  -4.18c
iter:  10 06:21:57  -112.006783c -6.70  -4.11c
iter:  11 06:22:54  -112.006630c -6.65  -4.22c
iter:  12 06:23:49  -112.006574c -6.89  -4.50c
iter:  13 06:24:46  -112.006597c -7.38  -4.62c
iter:  14 06:25:42  -112.006597c -7.46c -4.72c

Converged after 14 iterations.

Dipole moment: (1.551856, -2.847918, 0.354506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.250420
Potential:      +33.431854
External:        +0.000000
XC:             +55.427594
Entropy (-ST):   -2.096587
Local:           -2.567331
--------------------------
Free energy:   -113.054891
Extrapolated:  -112.006597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48694    1.48521
  0   288     -0.45574    1.35730
  0   289     -0.43713    1.27361
  0   290     -0.40993    1.14377

  1   287     -0.45345    1.34727
  1   288     -0.42640    1.22327
  1   289     -0.40685    1.12865
  1   290     -0.39683    1.07906


Fermi level: -0.38098

No gap

Forces in eV/Ang:
  0 Au   -0.00909    0.02224   -0.00961
  1 Au   -0.00956    0.01164   -0.00150
  2 Pd   -0.00255    0.00153    0.01098
  3 Pd    0.00144   -0.00128    0.01442
  4 Pd   -0.00359    0.01333    0.00216
  5 Pd    0.00757    0.02468   -0.01181
  6 Au    0.01705   -0.01375   -0.03636
  7 Pd   -0.00491    0.00538   -0.00405
  8 Pd    0.01096   -0.01300    0.02638
  9 Pd    0.02052   -0.00657   -0.00552
 10 Pd    0.03550    0.00090    0.00204
 11 Pd    0.00955   -0.01934    0.01894
 12 Pd   -0.02671   -0.00627    0.00415
 13 Pd    0.00617   -0.00974    0.00254
 14 Pd   -0.01207    0.01361    0.00071
 15 Pd   -0.01358    0.00641   -0.01224
 16 Au   -0.01729    0.00178    0.00033
 17 Pd    0.00609    0.00811   -0.00193
 18 Pd    0.00425   -0.00783    0.00098
 19 Pd   -0.01535   -0.02224   -0.01270
 20 Pd    0.00273    0.00974   -0.00233
 21 Pd   -0.00454   -0.01193   -0.00829
 22 Pd    0.00471    0.01469   -0.02614
 23 Pd   -0.00526    0.00895   -0.00733
 24 Pd    0.01386   -0.01309    0.01526
 25 Pd    0.01604    0.00124    0.01543
 26 Pd   -0.00909    0.00127    0.00840
 27 Au    0.01018    0.01212   -0.01064
 28 Pd   -0.00016   -0.01002    0.00302
 29 Pd    0.03040   -0.01976    0.01248
 30 Au   -0.01209    0.01234    0.02454
 31 Au   -0.03318   -0.00820    0.01268
 32 Pd   -0.00054    0.00747    0.01366
 33 Pd   -0.01075    0.00840   -0.00635
 34 Pd    0.00300    0.00345   -0.00256
 35 Au    0.00197   -0.01583   -0.00841
 36 Pd    0.00032   -0.00271   -0.00800
 37 Pd   -0.01254   -0.00915   -0.00587
 38 Au    0.00514    0.00745   -0.00424

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.362    26.362   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.894   135.894   1.4% ||
Hamiltonian:                                20.718     0.108   0.0% |
 Atomic:                                     3.258     1.141   0.0% |
  XC Correction:                             2.117     2.117   0.0% |
 Calculate atomic Hamiltonians:             10.506    10.506   0.1% |
 Communicate:                                0.132     0.132   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.637     6.637   0.1% |
LCAO initialization:                        66.766     0.416   0.0% |
 LCAO eigensolver:                           5.346     0.001   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.455     0.455   0.0% |
  Orbital Layouts:                           0.343     0.343   0.0% |
  Potential matrix:                          4.432     4.432   0.0% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              59.542    59.542   0.6% |
 Set positions (LCAO WFS):                   1.462     0.331   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.696     0.696   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.500     0.500   0.0% |
Redistribute:                                0.079     0.079   0.0% |
SCF-cycle:                                9285.477   124.014   1.3% ||
 Davidson:                                8111.564  1715.290  17.9% |------|
  Apply H:                                 677.180   664.238   6.9% |--|
   HMM T:                                   12.942    12.942   0.1% |
  Subspace diag:                          1370.309     0.050   0.0% |
   calc_h_matrix:                          956.894   253.994   2.6% ||
    Apply H:                               702.900   687.596   7.2% |--|
     HMM T:                                 15.305    15.305   0.2% |
   diagonalize:                             24.893    24.893   0.3% |
   rotate_psi:                             388.472   388.472   4.1% |-|
  calc. matrices:                         2939.678  1573.032  16.4% |------|
   Apply H:                               1366.646  1339.378  14.0% |-----|
    HMM T:                                  27.268    27.268   0.3% |
  diagonalize:                             660.455   660.455   6.9% |--|
  rotate_psi:                              748.652   748.652   7.8% |--|
 Density:                                  608.635     0.010   0.0% |
  Atomic density matrices:                   1.975     1.975   0.0% |
  Mix:                                     233.290   233.290   2.4% ||
  Multipole moments:                         0.174     0.174   0.0% |
  Pseudo density:                          373.186   373.176   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              404.984     2.343   0.0% |
  Atomic:                                   67.232    25.068   0.3% |
   XC Correction:                           42.164    42.164   0.4% |
  Calculate atomic Hamiltonians:           198.510   198.510   2.1% ||
  Communicate:                               1.688     1.688   0.0% |
  Poisson:                                   1.579     1.579   0.0% |
  XC 3D grid:                              133.632   133.632   1.4% ||
 Orthonormalize:                            36.279     0.004   0.0% |
  calc_s_matrix:                             6.326     6.326   0.1% |
  inverse-cholesky:                          0.503     0.503   0.0% |
  projections:                              19.758    19.758   0.2% |
  rotate_psi_s:                              9.689     9.689   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.944    49.944   0.5% |
-------------------------------------------------------------------
Total:                                              9585.742 100.0%

Memory usage: 944.33 MiB
Date: Mon Mar 27 06:25:59 2023
