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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 03:33:06 2023
Arch:   x86_64
Pid:    31285
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: -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: 174.27 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     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Au             Au          
              Pd      Pd    PAu                
        Pd             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Pd    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 03:35:08  -144.607692
iter:   2 03:35:56  -137.416633  -1.30  -1.20
iter:   3 03:36:42  -146.724391  -1.48  -1.25
iter:   4 03:37:30  -129.378281  -1.45  -1.22
iter:   5 03:38:17  -122.449843  -0.73  -1.33
iter:   6 03:39:03  -117.332455  -1.54  -1.62
iter:   7 03:39:48  -114.355440  -2.10  -1.78
iter:   8 03:40:34  -113.933729  -1.79  -1.83
iter:   9 03:41:21  -112.553735  -2.44  -1.91
iter:  10 03:42:09  -112.121538  -2.64  -2.00
iter:  11 03:42:55  -111.926104  -2.90  -2.08
iter:  12 03:43:40  -111.752286  -3.13  -2.18
iter:  13 03:44:28  -111.754242c -3.04  -2.27
iter:  14 03:45:15  -111.717114c -3.29  -2.36
iter:  15 03:46:01  -111.653006c -3.40  -2.45
iter:  16 03:46:47  -111.529072c -3.46  -2.50
iter:  17 03:47:33  -111.514363c -3.82  -2.86
iter:  18 03:48:19  -111.510001c -4.34  -2.93
iter:  19 03:49:06  -111.505942c -4.50  -3.06
iter:  20 03:49:52  -111.503279c -4.62  -3.15
iter:  21 03:50:39  -111.509222c -5.09  -3.32
iter:  22 03:51:27  -111.503036c -5.22  -3.22
iter:  23 03:52:14  -111.503178c -5.54  -3.52
iter:  24 03:53:01  -111.503179c -5.88  -3.66
iter:  25 03:53:47  -111.502927c -5.99  -3.74
iter:  26 03:54:34  -111.503060c -6.04  -3.81
iter:  27 03:55:22  -111.502975c -6.31  -3.87
iter:  28 03:56:09  -111.503583c -6.72  -3.92
iter:  29 03:56:56  -111.503004c -6.58  -3.88
iter:  30 03:57:43  -111.503046c -6.86  -3.99
iter:  31 03:58:30  -111.503060c -6.92  -4.11c
iter:  32 03:59:18  -111.503025c -7.10  -4.18c
iter:  33 04:00:04  -111.503060c -7.12  -4.22c
iter:  34 04:00:51  -111.502866c -7.45c -4.25c

Converged after 34 iterations.

Dipole moment: (2.087785, 0.139128, -0.069346) |e|*Ang

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

Kinetic:       -181.137386
Potential:      +20.392811
External:        +0.000000
XC:             +52.848245
Entropy (-ST):   -2.075128
Local:           -2.568973
--------------------------
Free energy:   -112.540430
Extrapolated:  -111.502866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42616    1.50242
  0   288     -0.41858    1.47356
  0   289     -0.34900    1.16525
  0   290     -0.32962    1.06975

  1   287     -0.39532    1.37856
  1   288     -0.36961    1.26347
  1   289     -0.35790    1.20815
  1   290     -0.30551    0.94935


Fermi level: -0.31565

No gap

Forces in eV/Ang:
  0 Pd    0.18594    0.15341    0.53381
  1 Pd   -0.03379   -0.18177    0.28369
  2 Au    0.51856   -0.20165   -0.51477
  3 Pd    0.05619   -0.27976    0.01421
  4 Pd   -0.07537    0.02582   -0.38786
  5 Pd   -0.03664   -0.20327   -0.33424
  6 Au   -0.24798   -0.20195   -0.08200
  7 Pd   -0.13130   -0.00899   -0.57434
  8 Pd    0.08023   -0.28702    0.29045
  9 Pd    0.32539   -0.08152   -0.02398
 10 Au   -0.31247    0.23899   -0.08827
 11 Pd   -0.28472   -0.12770   -0.00598
 12 Au    0.29386    0.05622    0.28275
 13 Au   -0.24222   -0.28048    0.20719
 14 Pd    0.11810   -0.01676    0.08405
 15 Pd   -0.14241    0.10965    0.07415
 16 Pd   -0.26292   -0.05530    0.02068
 17 Pd    0.06731    0.22105    0.16398
 18 Pd    0.31558    0.05478    0.33553
 19 Pd    0.12104    0.04863    0.30674
 20 Pd    0.12163   -0.03844   -0.06611
 21 Pd   -0.18942   -0.03926   -0.16254
 22 Pd   -0.24628   -0.06952   -0.13403
 23 Au    0.03849    0.27064    0.23575
 24 Au   -0.25545   -0.01852   -0.72858
 25 Pd    0.06065    0.25694   -0.09276
 26 Pd    0.06506    0.16250    0.06097
 27 Pd   -0.51956    0.13055   -0.41346
 28 Au    0.20820    0.32342    0.27099
 29 Pd    0.20426    0.18981    0.19419
 30 Pd   -0.16987    0.32390    0.08705
 31 Pd    0.28339   -0.10598    0.24706
 32 Pd    0.17033   -0.03471    0.29233
 33 Pd   -0.04805    0.03226   -0.03176
 34 Pd   -0.05616   -0.20189    0.03639
 35 Pd    0.16047   -0.07060    0.19201
 36 Pd   -0.05139    0.07184   -0.18751
 37 Pd   -0.05613   -0.00134   -0.36853
 38 Au   -0.04510   -0.17745   -0.14589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298243    0.015341   10.122395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071102    2.180035   10.097383    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639256    4.009890   10.836763    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798187    1.803867   10.889660    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272112    3.666269   11.668679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481153    1.445148   11.674040    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947100    3.277123   12.518489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163936    1.098207   12.469255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698007    2.902247   13.374960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927690    0.724586   13.343517    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.350985    2.588480   14.156314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558928    0.353598   14.164542    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103868    2.203834   15.012641    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255427   -0.028048   15.005084    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804377    1.830167   15.811996    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573159    4.041020   15.811006    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.458524    1.459945   16.624884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286379    3.685792   16.639214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208623    1.104584   17.475595    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984002    3.302181   17.472716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907314    0.728894   18.254655    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671042    2.927023   18.245012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562772    0.359417   19.067089    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386081    2.591644   19.104067    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843769    4.394572    9.996155    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670212    6.620330   10.059738    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388739    6.244517   10.894337    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022525    5.874954   11.666119    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.787550    5.527872   12.553789    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505242    5.148143   13.365334    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160078    4.795183   14.173846    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692485    6.584038   15.009071    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886347    4.392953   15.013599    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377428    6.231493   15.800414    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.068865    5.841710   16.626455    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782778    5.488470   17.461242    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479678    5.136345   18.242516    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171452    4.762659   19.043638    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.967388    6.943260   19.065903    ( 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 04:02:02  -124.909111  -1.23
iter:   2 04:02:49  -182.148317  -0.89  -1.66
iter:   3 04:03:37  -118.084855  -1.57  -1.28
iter:   4 04:04:23  -112.841081  -1.98  -1.89
iter:   5 04:05:11  -112.252503  -2.74  -2.20
iter:   6 04:05:58  -112.335171  -2.73  -2.32
iter:   7 04:06:45  -112.016526  -3.25  -2.27
iter:   8 04:07:32  -111.823424  -3.19  -2.43
iter:   9 04:08:19  -111.807535c -3.63  -2.76
iter:  10 04:09:06  -111.803811c -4.24  -2.89
iter:  11 04:09:54  -111.799219c -4.36  -2.96
iter:  12 04:10:42  -111.800430c -4.45  -3.10
iter:  13 04:11:30  -111.805408c -4.71  -3.14
iter:  14 04:12:18  -111.798893c -5.11  -3.14
iter:  15 04:13:07  -111.797377c -5.02  -3.26
iter:  16 04:13:54  -111.796974c -4.97  -3.48
iter:  17 04:14:41  -111.796740c -5.38  -3.62
iter:  18 04:15:29  -111.796736c -5.62  -3.70
iter:  19 04:16:17  -111.796198c -6.02  -3.78
iter:  20 04:17:05  -111.796802c -6.26  -3.78
iter:  21 04:17:53  -111.796152c -6.11  -3.84
iter:  22 04:18:41  -111.796158c -6.51  -4.01c
iter:  23 04:19:29  -111.796103c -6.57  -4.12c
iter:  24 04:20:17  -111.796126c -6.60  -4.21c
iter:  25 04:21:04  -111.796301c -6.86  -4.36c
iter:  26 04:21:53  -111.796152c -7.26  -4.41c
iter:  27 04:22:41  -111.796249c -7.17  -4.45c
iter:  28 04:23:30  -111.796214c -7.25  -4.56c
iter:  29 04:24:18  -111.796250c -7.65c -4.66c

Converged after 29 iterations.

Dipole moment: (2.012194, 1.417356, -0.207146) |e|*Ang

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

Kinetic:       -189.765670
Potential:      +27.743579
External:        +0.000000
XC:             +53.882782
Entropy (-ST):   -2.080157
Local:           -2.616863
--------------------------
Free energy:   -112.836328
Extrapolated:  -111.796250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43887    1.50451
  0   288     -0.43010    1.47110
  0   289     -0.36448    1.18136
  0   290     -0.34024    1.06211

  1   287     -0.40682    1.37571
  1   288     -0.37768    1.24434
  1   289     -0.36056    1.16232
  1   290     -0.32562    0.98908


Fermi level: -0.32781

No gap

Forces in eV/Ang:
  0 Pd    0.07281    0.05532    0.10820
  1 Pd    0.04917   -0.02434   -0.03245
  2 Au   -0.06298   -0.01598   -0.20771
  3 Pd    0.07899    0.07475   -0.02694
  4 Pd   -0.03879    0.01943   -0.18397
  5 Pd   -0.08651    0.00927   -0.17084
  6 Au    0.07513    0.22819    0.00974
  7 Pd   -0.14883   -0.00318    0.23648
  8 Pd   -0.07422    0.08019   -0.10465
  9 Pd   -0.00629    0.04164    0.04545
 10 Au    0.17712   -0.09123    0.00494
 11 Pd    0.04088    0.03503    0.00764
 12 Au   -0.14322   -0.09509    0.01386
 13 Au    0.02064    0.19273   -0.00514
 14 Pd    0.02568   -0.01360    0.06624
 15 Pd    0.00863    0.01435    0.07425
 16 Pd    0.06306    0.03478    0.05749
 17 Pd   -0.02238   -0.09125   -0.04424
 18 Pd    0.07556    0.05541    0.15462
 19 Pd    0.07919    0.02083    0.26021
 20 Pd    0.05320    0.00690    0.03805
 21 Pd   -0.02429   -0.01503    0.00636
 22 Pd   -0.06373    0.03973   -0.04970
 23 Au   -0.06347    0.03534    0.10161
 24 Au    0.02918   -0.04810   -0.10603
 25 Pd    0.09040   -0.11082   -0.00360
 26 Pd   -0.05861    0.00505   -0.06676
 27 Pd   -0.07115   -0.12028   -0.10247
 28 Au   -0.01398   -0.16504   -0.15003
 29 Pd   -0.02465   -0.04440   -0.06350
 30 Pd   -0.01974   -0.09013   -0.02731
 31 Pd    0.01536    0.04736    0.13202
 32 Pd    0.04482   -0.03300    0.04188
 33 Pd    0.02040    0.00175    0.03589
 34 Pd    0.05491   -0.00895    0.01832
 35 Pd    0.05150    0.00083    0.19459
 36 Pd   -0.06942    0.01634   -0.05064
 37 Pd   -0.03526    0.02649   -0.10868
 38 Au   -0.09881   -0.07201   -0.10016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308547    0.023355   10.141620    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075640    2.174774   10.098360    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640666    4.005185   10.807605    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807154    1.807296   10.887108    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266982    3.668658   11.643888    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471709    1.443011   11.651414    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951049    3.297495   12.518244    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146653    1.097744   12.484821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691602    2.906123   13.368623    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.931988    0.727625   13.347821    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364432    2.582739   14.155480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558802    0.355256   14.165237    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093620    2.194921   15.018360    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253867   -0.012512   15.007703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808810    1.828515   15.820077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571882    4.044160   15.819760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.461008    1.462677   16.631103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285103    3.679777   16.637160    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221179    1.111108   17.496575    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993976    3.305060   17.504105    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914626    0.729018   18.257559    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665669    2.924884   18.243196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552484    0.362441   19.059947    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380146    2.599386   19.118086    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.842885    4.389350    9.974194    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680419    6.612850   10.057959    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383707    6.247504   10.888405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007322    5.864582   11.649311    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.789278    5.515832   12.542495    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505813    5.146466   13.361761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155470    4.790846   14.172362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.698369    6.587293   15.026386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893540    4.389037   15.022342    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378794    6.232163   15.803618    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073653    5.837724   16.628889    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790506    5.487482   17.484147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471766    5.139115   18.234465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166977    4.765359   19.026875    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.956553    6.933166   19.053397    ( 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 04:25:29  -113.721141  -2.11
iter:   2 04:26:17  -127.414985  -1.72  -2.07
iter:   3 04:27:05  -112.845201  -2.19  -1.66
iter:   4 04:27:52  -111.946675  -2.80  -2.30
iter:   5 04:28:40  -111.891024  -3.53  -2.76
iter:   6 04:29:27  -111.886022c -3.78  -2.88
iter:   7 04:30:16  -111.869808c -4.50  -2.95
iter:   8 04:31:03  -111.863544c -4.53  -3.08
iter:   9 04:31:51  -111.862830c -4.75  -3.26
iter:  10 04:32:40  -111.861133c -5.27  -3.35
iter:  11 04:33:28  -111.860702c -5.23  -3.51
iter:  12 04:34:17  -111.861501c -5.62  -3.63
iter:  13 04:35:05  -111.860493c -5.72  -3.69
iter:  14 04:35:53  -111.860288c -6.12  -3.61
iter:  15 04:36:41  -111.860208c -5.96  -3.85
iter:  16 04:37:29  -111.860243c -6.16  -4.06c
iter:  17 04:38:17  -111.860280c -6.48  -4.14c
iter:  18 04:39:04  -111.860027c -6.68  -4.16c
iter:  19 04:39:53  -111.860121c -7.11  -4.39c
iter:  20 04:40:42  -111.859995c -7.09  -4.41c
iter:  21 04:41:29  -111.860010c -7.41c -4.58c

Converged after 21 iterations.

Dipole moment: (1.323098, 0.905560, -0.142404) |e|*Ang

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

Kinetic:       -192.784146
Potential:      +30.204506
External:        +0.000000
XC:             +54.346227
Entropy (-ST):   -2.072898
Local:           -2.590148
--------------------------
Free energy:   -112.896459
Extrapolated:  -111.860010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44619    1.50863
  0   288     -0.43425    1.46305
  0   289     -0.37149    1.18522
  0   290     -0.34601    1.05989

  1   287     -0.41334    1.37704
  1   288     -0.38185    1.23473
  1   289     -0.36502    1.15377
  1   290     -0.33034    0.98161


Fermi level: -0.33402

No gap

Forces in eV/Ang:
  0 Pd    0.07434    0.02851    0.03063
  1 Pd    0.06543   -0.02710    0.04551
  2 Au   -0.06088    0.00107   -0.13988
  3 Pd   -0.01372    0.06608   -0.01807
  4 Pd   -0.02924   -0.03672   -0.10559
  5 Pd   -0.04805    0.03755   -0.06183
  6 Au   -0.02186    0.04175    0.00489
  7 Pd    0.01580    0.01812    0.13842
  8 Pd    0.05435    0.04899   -0.05260
  9 Pd   -0.08641    0.03892    0.02469
 10 Au   -0.04898    0.01455   -0.07125
 11 Pd    0.05565    0.03696   -0.02201
 12 Au    0.05760    0.01162    0.04251
 13 Au    0.04021   -0.06630    0.00967
 14 Pd   -0.01956    0.01540    0.00113
 15 Pd    0.03963   -0.03385   -0.02901
 16 Pd    0.07894    0.03204    0.05534
 17 Pd   -0.00790   -0.07436   -0.01327
 18 Pd    0.02965    0.04876    0.11083
 19 Pd    0.02133    0.00348    0.11518
 20 Pd    0.01123    0.01918    0.06789
 21 Pd    0.03500   -0.00253    0.05519
 22 Pd   -0.00666    0.03753   -0.01243
 23 Au   -0.06177    0.00909    0.05254
 24 Au    0.03126   -0.03768   -0.06203
 25 Pd    0.03352   -0.03554    0.03720
 26 Pd   -0.06770   -0.00346   -0.04349
 27 Pd   -0.01855   -0.05885   -0.01864
 28 Au   -0.01646   -0.01149   -0.05650
 29 Pd   -0.04162   -0.06635   -0.06436
 30 Pd    0.04409   -0.02400   -0.02968
 31 Pd   -0.05304   -0.01025    0.01349
 32 Pd   -0.02143    0.01448    0.03626
 33 Pd    0.05779   -0.02707   -0.02090
 34 Pd    0.05704   -0.00821   -0.09080
 35 Pd    0.00449    0.01421    0.12169
 36 Pd   -0.01032   -0.01148    0.00455
 37 Pd   -0.07585    0.00955   -0.03898
 38 Au   -0.09577   -0.01397   -0.02213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326247    0.032763   10.159739    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087498    2.166721   10.107850    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636081    4.001507   10.768245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809925    1.816849   10.883231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259472    3.664486   11.612812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459528    1.446095   11.628414    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947825    3.312310   12.518243    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139534    1.100183   12.509053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697255    2.913264   13.359751    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923515    0.734382   13.353488    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361306    2.583910   14.143648    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564994    0.360688   14.162212    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099483    2.192708   15.029726    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257342   -0.016981   15.012015    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808931    1.829900   15.824862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576161    4.041424   15.820252    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472165    1.468443   16.642676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283790    3.667256   16.635382    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234219    1.122094   17.526170    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003022    3.307370   17.539268    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920840    0.731685   18.268740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666878    2.923151   18.249406    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544553    0.369072   19.053543    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368188    2.606613   19.134701    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.845243    4.380951    9.948519    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690963    6.605738   10.061998    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371499    6.249679   10.879378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.993116    5.851575   11.635101    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.789213    5.510606   12.530445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501351    5.137056   13.351749    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158575    4.787529   14.167808    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.695397    6.586549   15.038815    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895132    4.389032   15.034326    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387828    6.228650   15.801802    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084198    5.832998   16.616657    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796201    5.488609   17.515248    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465924    5.139288   18.229772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152900    4.768121   19.009955    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.936419    6.924748   19.042796    ( 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 04:42:41  -113.646766  -2.03
iter:   2 04:43:30  -121.962066  -1.81  -2.08
iter:   3 04:44:18  -112.977157  -2.22  -1.76
iter:   4 04:45:06  -111.999348  -2.96  -2.27
iter:   5 04:45:53  -111.931916  -3.55  -2.77
iter:   6 04:46:42  -111.916167c -4.03  -2.90
iter:   7 04:47:31  -111.908014c -4.43  -3.04
iter:   8 04:48:19  -111.904907c -4.41  -3.15
iter:   9 04:49:08  -111.904282c -4.97  -3.27
iter:  10 04:49:56  -111.902912c -5.13  -3.36
iter:  11 04:50:45  -111.908610c -5.28  -3.54
iter:  12 04:51:33  -111.902324c -5.19  -3.32
iter:  13 04:52:21  -111.902304c -5.96  -3.67
iter:  14 04:53:10  -111.902076c -6.00  -3.78
iter:  15 04:53:59  -111.902081c -5.82  -3.83
iter:  16 04:54:47  -111.902207c -6.29  -4.13c
iter:  17 04:55:34  -111.902049c -6.80  -4.18c
iter:  18 04:56:23  -111.902237c -6.82  -4.17c
iter:  19 04:57:12  -111.902082c -6.68  -4.23c
iter:  20 04:58:00  -111.902183c -7.23  -4.41c
iter:  21 04:58:48  -111.902078c -7.21  -4.44c
iter:  22 04:59:36  -111.902068c -7.24  -4.58c
iter:  23 05:00:24  -111.902131c -7.55c -4.76c

Converged after 23 iterations.

Dipole moment: (0.922976, 1.112918, -0.162524) |e|*Ang

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

Kinetic:       -196.123513
Potential:      +32.960384
External:        +0.000000
XC:             +54.878843
Entropy (-ST):   -2.062903
Local:           -2.586394
--------------------------
Free energy:   -112.933583
Extrapolated:  -111.902131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45707    1.51205
  0   288     -0.44303    1.45839
  0   289     -0.38402    1.19761
  0   290     -0.35562    1.05818

  1   287     -0.42447    1.38206
  1   288     -0.38972    1.22483
  1   289     -0.37459    1.15191
  1   290     -0.33755    0.96787


Fermi level: -0.34397

No gap

Forces in eV/Ang:
  0 Pd    0.04880   -0.00290   -0.00783
  1 Pd    0.04709   -0.01621    0.04745
  2 Au   -0.02637    0.00729   -0.07668
  3 Pd   -0.05643    0.02305    0.00270
  4 Pd   -0.03426   -0.05150   -0.03506
  5 Pd    0.02097    0.00475    0.00739
  6 Au   -0.01781   -0.04733    0.01374
  7 Pd    0.04526    0.02183    0.04482
  8 Pd   -0.01138    0.01358   -0.02535
  9 Pd   -0.01753    0.02020    0.01589
 10 Au   -0.00375   -0.00478   -0.02185
 11 Pd   -0.00045   -0.00262   -0.02722
 12 Au    0.01931    0.04812    0.06605
 13 Au    0.03913   -0.02089   -0.00204
 14 Pd    0.02530   -0.00428   -0.00519
 15 Pd    0.00731   -0.01719   -0.03653
 16 Pd    0.05791   -0.00776   -0.01802
 17 Pd    0.02181   -0.02968   -0.02034
 18 Pd   -0.00188    0.02394    0.01867
 19 Pd   -0.00946    0.01123    0.00652
 20 Pd   -0.01076   -0.00059    0.03943
 21 Pd    0.04138    0.02173    0.05041
 22 Pd    0.02753   -0.00355    0.01084
 23 Au   -0.02867   -0.00364    0.03240
 24 Au    0.00890   -0.00163   -0.01588
 25 Pd   -0.02054    0.02087    0.02602
 26 Pd   -0.03046   -0.00121    0.00261
 27 Pd    0.01660    0.02666    0.00203
 28 Au   -0.02313    0.02153   -0.00046
 29 Pd   -0.00504    0.03309   -0.06292
 30 Pd   -0.01147   -0.02934   -0.04197
 31 Pd   -0.02253   -0.04156   -0.00415
 32 Pd    0.02135   -0.00953    0.00796
 33 Pd    0.02214   -0.01221   -0.05445
 34 Pd    0.00799   -0.01573   -0.03482
 35 Pd   -0.01274    0.00630    0.01793
 36 Pd    0.02896   -0.00712    0.01589
 37 Pd   -0.07557    0.00479    0.00735
 38 Au   -0.08349    0.01957    0.04810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338894    0.036127   10.166765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097369    2.161614   10.116698    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632025    4.000647   10.743145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804730    1.822635   10.882231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252139    3.657097   11.596086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457748    1.446916   11.619663    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945349    3.313146   12.520002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140596    1.103574   12.523291    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695797    2.917314   13.353252    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920236    0.739173   13.357727    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362554    2.582534   14.137835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566168    0.361822   14.158000    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101557    2.196976   15.042419    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262967   -0.017920   15.013323    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813277    1.829308   15.826854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577793    4.039158   15.817185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482824    1.469204   16.644083    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286212    3.659379   16.631928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239498    1.129085   17.539593    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005786    3.309983   17.554320    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922274    0.732212   18.277097    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671580    2.925248   18.257155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544350    0.370645   19.052105    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360502    2.609389   19.145642    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.846676    4.377813    9.935976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692592    6.605612   10.066018    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363703    6.250665   10.876570    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.988940    5.850274   11.628704    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.786524    5.510141   12.525604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499876    5.139147   13.340431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156756    4.782150   14.160891    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692976    6.581374   15.044543    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.899840    4.386972   15.039939    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393086    6.226361   15.794676    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088555    5.828946   16.609704    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797350    5.489485   17.529215    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466939    5.138942   18.229197    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138667    4.769912   19.003693    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918525    6.923435   19.044373    ( 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 05:01:36  -112.352098  -2.57
iter:   2 05:02:23  -115.246027  -2.39  -2.37
iter:   3 05:03:11  -112.234586  -2.72  -2.00
iter:   4 05:03:59  -111.952177  -3.54  -2.49
iter:   5 05:04:48  -111.921764  -4.18  -2.97
iter:   6 05:05:37  -111.922660c -4.73  -3.23
iter:   7 05:06:25  -111.917603c -4.89  -3.27
iter:   8 05:07:14  -111.916338c -5.07  -3.46
iter:   9 05:08:03  -111.916589c -5.58  -3.59
iter:  10 05:08:51  -111.915648c -5.61  -3.68
iter:  11 05:09:40  -111.915908c -5.85  -3.72
iter:  12 05:10:28  -111.915692c -6.23  -3.95
iter:  13 05:11:18  -111.915748c -6.36  -4.06c
iter:  14 05:12:07  -111.915627c -6.40  -4.16c
iter:  15 05:12:55  -111.915698c -6.82  -4.27c
iter:  16 05:13:43  -111.915569c -7.02  -4.39c
iter:  17 05:14:32  -111.915697c -7.16  -4.45c
iter:  18 05:15:22  -111.915583c -7.29  -4.50c
iter:  19 05:16:10  -111.915599c -7.61c -4.67c

Converged after 19 iterations.

Dipole moment: (0.995329, 1.158351, -0.166449) |e|*Ang

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

Kinetic:       -197.508324
Potential:      +34.072598
External:        +0.000000
XC:             +55.130111
Entropy (-ST):   -2.058288
Local:           -2.580841
--------------------------
Free energy:   -112.944743
Extrapolated:  -111.915599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46359    1.51399
  0   288     -0.44920    1.45914
  0   289     -0.39156    1.20504
  0   290     -0.36157    1.05799

  1   287     -0.43155    1.38672
  1   288     -0.39576    1.22508
  1   289     -0.38037    1.15087
  1   290     -0.34173    0.95885


Fermi level: -0.34996

No gap

Forces in eV/Ang:
  0 Pd    0.02187   -0.00052   -0.01668
  1 Pd    0.01132   -0.00405    0.01534
  2 Au   -0.01104   -0.00361   -0.02193
  3 Pd   -0.02082   -0.01024    0.01225
  4 Pd   -0.00880   -0.02550   -0.00571
  5 Pd    0.01664   -0.00593    0.01896
  6 Au   -0.02012   -0.01926    0.01686
  7 Pd    0.04119    0.00760   -0.00791
  8 Pd    0.01227    0.00080   -0.01929
  9 Pd   -0.00785    0.00597    0.01748
 10 Au   -0.03551    0.01323   -0.01552
 11 Pd    0.01289    0.00058   -0.02575
 12 Au    0.04150    0.01863    0.04075
 13 Au    0.00847   -0.03286    0.00019
 14 Pd    0.02420   -0.01065    0.02217
 15 Pd    0.01878   -0.01164   -0.01738
 16 Pd    0.01682   -0.01594   -0.01638
 17 Pd   -0.00407    0.01702    0.00984
 18 Pd   -0.01999   -0.01467    0.01337
 19 Pd    0.00411    0.01254   -0.01153
 20 Pd    0.00383   -0.00472   -0.00004
 21 Pd    0.01839    0.01033    0.01200
 22 Pd    0.00018   -0.00830   -0.01044
 23 Au   -0.00756   -0.00624    0.00965
 24 Au   -0.00867    0.01376    0.01659
 25 Pd   -0.02421    0.02847    0.01627
 26 Pd    0.00168    0.01022    0.00454
 27 Pd    0.02261    0.01913    0.01347
 28 Au   -0.01813    0.01076    0.00666
 29 Pd   -0.00905    0.00652   -0.04570
 30 Pd    0.00207    0.00591   -0.04365
 31 Pd    0.00005   -0.00818   -0.00116
 32 Pd    0.00643   -0.00729   -0.00921
 33 Pd   -0.00112   -0.00407   -0.01917
 34 Pd   -0.00588   -0.01311   -0.00173
 35 Pd   -0.01999    0.01125   -0.00909
 36 Pd    0.01910    0.00343   -0.01077
 37 Pd   -0.04372   -0.00119    0.02071
 38 Au   -0.04254    0.01213    0.04104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345862    0.037529   10.167493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101905    2.159482   10.120753    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628930    3.999725   10.731577    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801439    1.823433   10.883361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248701    3.651974   11.589091    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458607    1.446408   11.618189    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942662    3.313080   12.522818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144948    1.105426   12.528150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696488    2.919230   13.347962    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918243    0.741617   13.361642    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359634    2.583173   14.134209    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568656    0.362566   14.153502    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.106452    2.199609   15.051343    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265692   -0.020865   15.013687    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817893    1.827593   15.831074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580877    4.037138   15.814803    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488402    1.467608   16.642880    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286009    3.658805   16.632013    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238953    1.129431   17.546538    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007901    3.312560   17.559335    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923746    0.731788   18.279595    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674984    2.926994   18.260777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543585    0.370346   19.049757    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356866    2.609659   19.150799    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.846118    4.378373    9.933819    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690681    6.608345   10.069215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361352    6.252393   10.875766    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990115    5.851269   11.627805    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.783283    5.509876   12.523782    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498011    5.140014   13.330745    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156435    4.780790   14.152947    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692543    6.579452   15.047213    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.902319    4.385158   15.040609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394498    6.225231   15.790666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089450    5.826013   16.607828    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795476    5.491249   17.533607    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469047    5.139496   18.227017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128750    4.770469   19.003727    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.907203    6.923961   19.049252    ( 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 05:17:23  -112.040479  -3.12
iter:   2 05:18:11  -113.696969  -2.86  -2.63
iter:   3 05:19:01  -111.968351  -3.20  -2.12
iter:   4 05:19:49  -111.924622  -4.07  -2.89
iter:   5 05:20:37  -111.921662c -4.70  -3.40
iter:   6 05:21:26  -111.920825c -5.29  -3.44
iter:   7 05:22:14  -111.920095c -5.32  -3.67
iter:   8 05:23:03  -111.919935c -5.89  -3.75
iter:   9 05:23:51  -111.920134c -5.89  -3.93
iter:  10 05:24:41  -111.919696c -6.27  -4.06c
iter:  11 05:25:30  -111.920011c -6.63  -4.12c
iter:  12 05:26:19  -111.919871c -6.83  -4.19c
iter:  13 05:27:07  -111.919795c -6.81  -4.39c
iter:  14 05:27:57  -111.919784c -7.19  -4.66c
iter:  15 05:28:45  -111.919780c -7.54c -4.77c

Converged after 15 iterations.

Dipole moment: (1.269134, 1.224463, -0.173931) |e|*Ang

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

Kinetic:       -197.988061
Potential:      +34.468240
External:        +0.000000
XC:             +55.212784
Entropy (-ST):   -2.057136
Local:           -2.584176
--------------------------
Free energy:   -112.948348
Extrapolated:  -111.919780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46612    1.51426
  0   288     -0.45190    1.46009
  0   289     -0.39445    1.20713
  0   290     -0.36380    1.05687

  1   287     -0.43456    1.38909
  1   288     -0.39809    1.22446
  1   289     -0.38283    1.15089
  1   290     -0.34338    0.95485


Fermi level: -0.35242

No gap

Forces in eV/Ang:
  0 Pd   -0.00279    0.00108   -0.01404
  1 Pd   -0.00376    0.01480   -0.00918
  2 Au    0.00348   -0.00498   -0.00448
  3 Pd    0.00390   -0.00873    0.00962
  4 Pd   -0.00261   -0.00033   -0.00498
  5 Pd    0.01278   -0.00419    0.00222
  6 Au   -0.00612   -0.00943    0.00644
  7 Pd    0.00950    0.00753   -0.00450
  8 Pd    0.00003   -0.00583   -0.00479
  9 Pd    0.00927    0.00016    0.02135
 10 Au    0.00855    0.00807    0.00206
 11 Pd   -0.00191   -0.00161   -0.00760
 12 Au    0.00175    0.00108    0.02152
 13 Au    0.00229   -0.00154    0.00319
 14 Pd    0.02430   -0.00271    0.00716
 15 Pd    0.00194    0.00036   -0.00952
 16 Pd    0.00193   -0.01150   -0.00782
 17 Pd    0.00040    0.01029   -0.00003
 18 Pd   -0.01583   -0.01149    0.00842
 19 Pd   -0.00084    0.00354   -0.00549
 20 Pd   -0.00270    0.00163   -0.00765
 21 Pd    0.00783    0.00751   -0.00284
 22 Pd   -0.00869    0.00043   -0.01325
 23 Au   -0.00160   -0.00507    0.00112
 24 Au   -0.01579    0.00771    0.01912
 25 Pd   -0.00313    0.00634    0.00672
 26 Pd    0.00948   -0.00186   -0.00350
 27 Pd    0.01026    0.00976   -0.00327
 28 Au    0.00045    0.00160    0.01057
 29 Pd   -0.00395    0.00289   -0.01957
 30 Pd   -0.01279    0.00701   -0.00903
 31 Pd    0.00988   -0.00469   -0.00208
 32 Pd    0.01177   -0.00730   -0.00433
 33 Pd    0.00043   -0.00616   -0.02618
 34 Pd   -0.01086   -0.01081    0.00866
 35 Pd   -0.00767    0.00657   -0.01437
 36 Pd   -0.00818    0.00202   -0.01050
 37 Pd   -0.01493   -0.00499    0.02295
 38 Au   -0.01881    0.00331    0.02613

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.219    16.219   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.030    88.030   1.3% ||
Hamiltonian:                                13.506     0.068   0.0% |
 Atomic:                                     1.940     0.889   0.0% |
  XC Correction:                             1.051     1.051   0.0% |
 Calculate atomic Hamiltonians:              7.107     7.107   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.334     4.334   0.1% |
LCAO initialization:                        65.077     0.405   0.0% |
 LCAO eigensolver:                           5.438     0.001   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.593     0.593   0.0% |
  Orbital Layouts:                           0.277     0.277   0.0% |
  Potential matrix:                          4.451     4.451   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              57.770    57.770   0.8% |
 Set positions (LCAO WFS):                   1.465     0.392   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.670     0.670   0.0% |
  ST tci:                                    0.311     0.311   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.483     0.483   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                6735.458    72.218   1.0% |
 Davidson:                                5890.132  1263.249  18.2% |------|
  Apply H:                                 494.826   485.493   7.0% |--|
   HMM T:                                    9.333     9.333   0.1% |
  Subspace diag:                           989.122     0.034   0.0% |
   calc_h_matrix:                          686.352   182.971   2.6% ||
    Apply H:                               503.381   493.244   7.1% |--|
     HMM T:                                 10.137    10.137   0.1% |
   diagonalize:                             16.904    16.904   0.2% |
   rotate_psi:                             285.831   285.831   4.1% |-|
  calc. matrices:                         2163.161  1169.380  16.8% |------|
   Apply H:                                993.781   974.654  14.0% |-----|
    HMM T:                                  19.128    19.128   0.3% |
  diagonalize:                             417.972   417.972   6.0% |-|
  rotate_psi:                              561.803   561.803   8.1% |--|
 Density:                                  443.684     0.006   0.0% |
  Atomic density matrices:                   1.405     1.405   0.0% |
  Mix:                                     178.315   178.315   2.6% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          263.835   263.830   3.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              305.775     1.604   0.0% |
  Atomic:                                   45.316    22.276   0.3% |
   XC Correction:                           23.041    23.041   0.3% |
  Calculate atomic Hamiltonians:           157.896   157.896   2.3% ||
  Communicate:                               1.049     1.049   0.0% |
  Poisson:                                   1.076     1.076   0.0% |
  XC 3D grid:                               98.834    98.834   1.4% ||
 Orthonormalize:                            23.649     0.003   0.0% |
  calc_s_matrix:                             3.995     3.995   0.1% |
  inverse-cholesky:                          0.419     0.419   0.0% |
  projections:                              12.834    12.834   0.2% |
  rotate_psi_s:                              6.397     6.397   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.256    35.256   0.5% |
-------------------------------------------------------------------
Total:                                              6954.056 100.0%

Memory usage: 932.24 MiB
Date: Mon Mar 27 05:29:00 2023
