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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 04:16:36 2023
Arch:   x86_64
Pid:    76884
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: 175.07 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      Au     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Au       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     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 Au     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 Au     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 Pd     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 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 Au     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 04:18:36  -144.412396
iter:   2 04:19:15  -134.331467  -1.30  -1.20
iter:   3 04:19:58  -131.865075  -1.51  -1.27
iter:   4 04:20:43  -165.564524  -0.80  -1.30
iter:   5 04:21:32  -127.423150  -0.84  -1.25
iter:   6 04:22:23  -117.004914  -1.76  -1.68
iter:   7 04:23:17  -113.278258  -1.93  -1.78
iter:   8 04:24:09  -113.144125  -2.25  -1.83
iter:   9 04:24:59  -112.485510  -2.15  -1.93
iter:  10 04:25:47  -111.846600  -2.79  -2.02
iter:  11 04:26:40  -111.680693  -3.03  -2.13
iter:  12 04:27:25  -111.495795  -3.15  -2.22
iter:  13 04:28:15  -111.377992  -2.86  -2.34
iter:  14 04:29:04  -111.355654c -3.40  -2.48
iter:  15 04:29:46  -111.348705c -3.72  -2.61
iter:  16 04:30:42  -111.363478c -3.77  -2.64
iter:  17 04:31:20  -111.318487c -4.09  -2.66
iter:  18 04:32:15  -111.314092c -4.37  -2.88
iter:  19 04:32:55  -111.312512c -4.32  -2.94
iter:  20 04:33:39  -111.311355c -4.80  -3.05
iter:  21 04:34:23  -111.311708c -5.13  -3.15
iter:  22 04:35:20  -111.309400c -4.74  -3.25
iter:  23 04:35:57  -111.309148c -5.78  -3.42
iter:  24 04:36:46  -111.309613c -5.78  -3.50
iter:  25 04:37:33  -111.309173c -5.48  -3.51
iter:  26 04:38:20  -111.309174c -5.69  -3.70
iter:  27 04:39:12  -111.309093c -6.35  -3.96
iter:  28 04:39:51  -111.308970c -6.21  -4.06c
iter:  29 04:40:45  -111.308931c -6.67  -4.18c
iter:  30 04:41:26  -111.308888c -7.09  -4.06c
iter:  31 04:42:11  -111.308861c -7.30  -4.27c
iter:  32 04:42:49  -111.308860c -7.18  -4.31c
iter:  33 04:43:36  -111.308886c -7.24  -4.39c
iter:  34 04:44:19  -111.308893c -7.58c -4.51c

Converged after 34 iterations.

Dipole moment: (-0.186826, -0.533503, 0.044909) |e|*Ang

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

Kinetic:       -181.420786
Potential:      +20.775118
External:        +0.000000
XC:             +52.963016
Entropy (-ST):   -2.107823
Local:           -2.572329
--------------------------
Free energy:   -112.362804
Extrapolated:  -111.308893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42807    1.44813
  0   288     -0.40098    1.33364
  0   289     -0.38542    1.26279
  0   290     -0.36155    1.14862

  1   287     -0.41376    1.38915
  1   288     -0.39934    1.32633
  1   289     -0.37149    1.19687
  1   290     -0.34681    1.07592


Fermi level: -0.33160

No gap

Forces in eV/Ang:
  0 Au    0.12066   -0.18565   -0.16120
  1 Pd    0.25830    0.14147    0.25880
  2 Pd   -0.04281    0.21533    0.06397
  3 Pd   -0.13971    0.09770    0.06314
  4 Pd    0.03906    0.38165   -0.38561
  5 Au   -0.50326    0.01150   -0.83707
  6 Pd    0.05823    0.15438   -0.05921
  7 Au    0.48063    0.11738   -0.15155
  8 Pd   -0.29959    0.01211   -0.08641
  9 Pd    0.17821   -0.02564    0.10834
 10 Au    0.01875    0.34094    0.19401
 11 Pd   -0.38676   -0.22223    0.15492
 12 Pd    0.31148    0.13002    0.17713
 13 Au    0.09096   -0.23451    0.09438
 14 Pd   -0.18138   -0.14598   -0.03324
 15 Au   -0.17763    0.14454    0.14366
 16 Pd   -0.08617    0.13667    0.03920
 17 Pd    0.16214   -0.13083    0.27563
 18 Pd    0.40532    0.37389    0.27465
 19 Pd    0.08806   -0.20680    0.21904
 20 Pd   -0.06760    0.01275   -0.08870
 21 Pd   -0.12786    0.00982   -0.02670
 22 Au   -0.50128    0.25644    0.47711
 23 Pd    0.10156    0.24220   -0.23558
 24 Pd    0.00128   -0.15880    0.28855
 25 Pd    0.25308   -0.10706    0.07722
 26 Pd   -0.19616   -0.07836    0.06281
 27 Pd   -0.28217   -0.54690   -0.22989
 28 Pd    0.13513   -0.26195    0.00228
 29 Pd    0.03096    0.22929   -0.21433
 30 Pd   -0.00462   -0.00456   -0.14075
 31 Pd    0.11991    0.14743   -0.05512
 32 Pd   -0.00515   -0.22251   -0.17231
 33 Pd   -0.15913    0.10991   -0.23982
 34 Au    0.07118   -0.41428   -0.07809
 35 Pd    0.21614   -0.00735    0.35863
 36 Pd   -0.03613   -0.12717    0.03065
 37 Pd   -0.14004   -0.22999   -0.22923
 38 Au    0.19692    0.04786    0.08824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291715   -0.018565   10.052894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100311    2.212359   10.094894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583119    4.051588   10.894636    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778597    1.841614   10.894553    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283555    3.701852   11.668903    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.434490    1.466624   11.623757    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977720    3.312756   12.520768    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.225128    1.110844   12.511534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660025    2.932160   13.337274    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912972    0.730173   13.356749    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384108    2.598674   14.184541    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548724    0.344145   14.180633    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105629    2.211214   15.002079    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288745   -0.023451   14.993803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774430    1.817246   15.800266    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569637    4.044509   15.817957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476200    1.479142   16.626736    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295863    3.650603   16.650379    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217597    1.136495   17.469507    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980704    3.276638   17.463945    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888391    0.734012   18.252396    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677198    2.931932   18.258596    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537272    0.392012   19.128203    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392388    2.588801   19.056933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869442    4.380544   10.097869    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689454    6.583930   10.076736    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362617    6.220431   10.894520    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046264    5.807209   11.684475    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780244    5.469335   12.526918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487912    5.152091   13.324482    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176603    4.762336   14.151065    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676138    6.609379   14.978853    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868799    4.374173   14.967134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366320    6.239259   15.779608    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.081599    5.820470   16.615007    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788344    5.494795   17.477904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481203    5.116445   18.264332    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163062    4.739794   19.057569    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.991590    6.965791   19.089316    ( 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 04:45:46  -116.442136  -1.33
iter:   2 04:46:28  -131.118082  -1.54  -1.87
iter:   3 04:47:17  -113.243069  -1.98  -1.59
iter:   4 04:47:59  -112.052045  -2.44  -2.10
iter:   5 04:48:48  -111.763921  -2.90  -2.33
iter:   6 04:49:35  -111.731863  -2.94  -2.52
iter:   7 04:50:18  -111.779467c -3.17  -2.53
iter:   8 04:51:05  -111.623770c -3.74  -2.54
iter:   9 04:51:47  -111.616421c -4.34  -2.85
iter:  10 04:52:35  -111.613969c -4.54  -2.91
iter:  11 04:53:24  -111.606217c -4.38  -2.96
iter:  12 04:54:07  -111.605667c -4.56  -3.12
iter:  13 04:54:54  -111.605867c -4.98  -3.26
iter:  14 04:55:36  -111.605157c -5.09  -3.33
iter:  15 04:56:24  -111.604826c -5.13  -3.53
iter:  16 04:57:13  -111.605204c -5.49  -3.66
iter:  17 04:57:55  -111.604670c -5.70  -3.60
iter:  18 04:58:39  -111.604347c -6.01  -3.74
iter:  19 04:59:23  -111.604262c -6.15  -3.87
iter:  20 05:00:10  -111.604069c -6.29  -3.92
iter:  21 05:00:58  -111.604089c -6.57  -4.02c
iter:  22 05:01:38  -111.604082c -6.66  -4.10c
iter:  23 05:02:27  -111.604234c -6.47  -4.18c
iter:  24 05:03:10  -111.604202c -6.97  -4.09c
iter:  25 05:03:56  -111.604210c -7.21  -4.39c
iter:  26 05:04:43  -111.604225c -6.96  -4.44c
iter:  27 05:05:23  -111.604196c -7.27  -4.54c
iter:  28 05:06:11  -111.604202c -7.79c -4.59c

Converged after 28 iterations.

Dipole moment: (-1.565027, 0.597928, -0.089314) |e|*Ang

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

Kinetic:       -189.112454
Potential:      +27.143457
External:        +0.000000
XC:             +54.043048
Entropy (-ST):   -2.106528
Local:           -2.624989
--------------------------
Free energy:   -112.657466
Extrapolated:  -111.604202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43789    1.45392
  0   288     -0.41294    1.34950
  0   289     -0.38861    1.23853
  0   290     -0.36673    1.13300

  1   287     -0.42016    1.38076
  1   288     -0.39459    1.26649
  1   289     -0.37507    1.17373
  1   290     -0.35697    1.08479


Fermi level: -0.33997

No gap

Forces in eV/Ang:
  0 Au    0.16411   -0.11214    0.03464
  1 Pd    0.13422    0.05320    0.06360
  2 Pd   -0.00058    0.06815   -0.02529
  3 Pd   -0.13651    0.01706   -0.02584
  4 Pd   -0.12000   -0.07711   -0.20262
  5 Au    0.06478   -0.04601   -0.23909
  6 Pd   -0.04242    0.04455    0.08562
  7 Au   -0.21559    0.01588    0.08928
  8 Pd    0.09125   -0.07264    0.02374
  9 Pd    0.00130    0.02537    0.01314
 10 Au   -0.02220   -0.12301   -0.22406
 11 Pd    0.15101    0.11922   -0.08272
 12 Pd   -0.02189    0.00506    0.00146
 13 Au    0.01921    0.13030   -0.11688
 14 Pd    0.02550    0.03531    0.02659
 15 Au   -0.08698    0.06356   -0.03786
 16 Pd    0.01243   -0.11334    0.07930
 17 Pd    0.00885   -0.01937   -0.03290
 18 Pd    0.08401   -0.00747    0.16322
 19 Pd    0.17861   -0.02116    0.20228
 20 Pd   -0.01064   -0.04893    0.03177
 21 Pd   -0.08923   -0.00571    0.03438
 22 Au   -0.06832    0.05251    0.20870
 23 Pd   -0.02311   -0.00657   -0.04967
 24 Pd    0.04369   -0.03578    0.07318
 25 Pd    0.10934   -0.07173   -0.01668
 26 Pd   -0.08264    0.02961   -0.08703
 27 Pd   -0.06378    0.10503   -0.18023
 28 Pd   -0.01443    0.04856    0.03468
 29 Pd   -0.05690   -0.07820   -0.01298
 30 Pd   -0.03037   -0.03290   -0.04640
 31 Pd   -0.08781   -0.02132   -0.00200
 32 Pd    0.06336   -0.05127    0.02620
 33 Pd    0.06566   -0.01940    0.07849
 34 Au    0.02630    0.07260    0.11287
 35 Pd    0.02635    0.04675    0.19990
 36 Pd    0.00604    0.00136    0.01661
 37 Pd   -0.03892    0.00464   -0.09669
 38 Au   -0.06142    0.02512   -0.11160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.311093   -0.033537   10.053855    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118836    2.220357   10.105958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582340    4.062405   10.893034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761818    1.845055   10.892879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271519    3.700094   11.641011    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.432906    1.461951   11.584441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974210    3.320055   12.528830    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.210383    1.114491   12.518436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664653    2.924681   13.338337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916096    0.732427   13.359955    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382074    2.591379   14.164097    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558212    0.353029   14.174481    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108535    2.213928   15.005202    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292301   -0.013602   14.983024    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774087    1.818533   15.802521    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.557460    4.053654   15.816361    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476069    1.469446   16.635780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299517    3.646362   16.651520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233275    1.141971   17.491372    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001069    3.270934   17.489009    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886133    0.729052   18.254269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665618    2.931493   18.261785    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521644    0.401864   19.158271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391647    2.592165   19.047732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874085    4.374098   10.110445    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705260    6.574549   10.076266    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350589    6.222250   10.886369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034790    5.809150   11.661561    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780983    5.470080   12.530624    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482414    5.147664   13.319517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173313    4.758780   14.143799    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668862    6.609595   14.977718    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875412    4.365021   14.967017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370597    6.239049   15.783890    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085574    5.821204   16.625634    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794754    5.499616   17.505056    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481236    5.114458   18.266602    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156599    4.736430   19.043501    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.988395    6.969249   19.078992    ( 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 05:07:19  -112.702482  -2.13
iter:   2 05:08:02  -113.617782  -2.26  -2.19
iter:   3 05:08:49  -113.281758  -2.54  -2.13
iter:   4 05:09:30  -111.718804  -3.20  -2.12
iter:   5 05:10:16  -111.692532  -3.87  -2.89
iter:   6 05:11:07  -111.683288c -4.28  -2.98
iter:   7 05:11:50  -111.680778c -4.40  -3.12
iter:   8 05:12:36  -111.678144c -4.83  -3.22
iter:   9 05:13:18  -111.676993c -5.16  -3.33
iter:  10 05:14:06  -111.677334c -5.25  -3.44
iter:  11 05:14:53  -111.676692c -5.31  -3.56
iter:  12 05:15:33  -111.676685c -5.86  -3.75
iter:  13 05:16:21  -111.676633c -5.93  -3.84
iter:  14 05:17:04  -111.676444c -6.22  -3.93
iter:  15 05:17:51  -111.676391c -6.12  -4.06c
iter:  16 05:18:40  -111.676265c -6.49  -4.14c
iter:  17 05:19:24  -111.676239c -6.88  -4.17c
iter:  18 05:20:14  -111.676204c -6.99  -4.31c
iter:  19 05:21:02  -111.676198c -6.86  -4.38c
iter:  20 05:21:46  -111.676219c -7.50c -4.56c

Converged after 20 iterations.

Dipole moment: (-1.783934, 0.626257, -0.092450) |e|*Ang

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

Kinetic:       -191.629487
Potential:      +29.156030
External:        +0.000000
XC:             +54.452367
Entropy (-ST):   -2.097962
Local:           -2.606148
--------------------------
Free energy:   -112.725200
Extrapolated:  -111.676219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43740    1.43576
  0   288     -0.42126    1.36815
  0   289     -0.38936    1.22298
  0   290     -0.37063    1.13236

  1   287     -0.42463    1.38263
  1   288     -0.39221    1.23644
  1   289     -0.37738    1.16534
  1   290     -0.36240    1.09174


Fermi level: -0.34400

No gap

Forces in eV/Ang:
  0 Au    0.18947   -0.06933    0.01135
  1 Pd    0.02492   -0.01511    0.04940
  2 Pd   -0.01898   -0.03589   -0.01752
  3 Pd   -0.00947    0.00281    0.02041
  4 Pd   -0.06207   -0.05467   -0.12788
  5 Au   -0.00045   -0.02081   -0.18548
  6 Pd   -0.06533    0.02152    0.08317
  7 Au   -0.06202   -0.00971   -0.04845
  8 Pd    0.07609   -0.05302   -0.04599
  9 Pd   -0.04444    0.01897    0.00622
 10 Au   -0.06355   -0.00543   -0.07133
 11 Pd    0.07731    0.02480   -0.07142
 12 Pd   -0.03607    0.01677    0.05155
 13 Au   -0.04111   -0.00940    0.04859
 14 Pd    0.05269   -0.02221    0.03000
 15 Au    0.06373   -0.03480   -0.00414
 16 Pd    0.02556   -0.03466    0.02737
 17 Pd   -0.01701   -0.03540   -0.14036
 18 Pd    0.01288   -0.01878    0.02779
 19 Pd    0.05575    0.05657    0.09118
 20 Pd    0.03879   -0.06411    0.03154
 21 Pd    0.01907   -0.01554    0.02787
 22 Au   -0.01274    0.02447    0.12220
 23 Pd   -0.06259   -0.03453   -0.01139
 24 Pd    0.05140    0.00897    0.03200
 25 Pd   -0.02048    0.01289    0.00872
 26 Pd    0.00055    0.05342   -0.04060
 27 Pd   -0.06011    0.06445   -0.07715
 28 Pd   -0.03929    0.05720    0.01690
 29 Pd    0.01994   -0.01939    0.02985
 30 Pd   -0.01139    0.03441   -0.02020
 31 Pd   -0.04410   -0.00676    0.03554
 32 Pd   -0.04949    0.06614    0.07701
 33 Pd    0.05836   -0.02102    0.04565
 34 Au    0.05392    0.04136   -0.04936
 35 Pd    0.00013    0.01674    0.10337
 36 Pd    0.01124    0.00062   -0.01190
 37 Pd   -0.01745    0.03049   -0.03092
 38 Au   -0.10106    0.03200   -0.03130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.352555   -0.054240   10.054571    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135064    2.223550   10.122168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578493    4.064504   10.890042    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.750133    1.848272   10.895867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255728    3.694255   11.602252    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.427034    1.456305   11.526079    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962564    3.328828   12.545690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.197541    1.116020   12.512863    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676212    2.912452   13.330734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912434    0.736369   13.363695    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371095    2.590057   14.143955    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571653    0.359434   14.161437    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107404    2.219301   15.016780    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288533   -0.012245   14.986021    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780487    1.814239   15.808143    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559444    4.054351   15.816284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479211    1.460203   16.645261    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300333    3.637221   16.632539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247549    1.145552   17.509971    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021480    3.274888   17.518808    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890444    0.716389   18.259388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661312    2.928891   18.267622    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506471    0.413454   19.198172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382316    2.590836   19.038768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884699    4.370573   10.124976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712796    6.570619   10.078169    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342429    6.230918   10.876264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016433    5.815008   11.635013    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776463    5.476972   12.535277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483004    5.144524   13.319539    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169732    4.762337   14.135387    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659222    6.610090   14.982224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870968    4.368532   14.977490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380541    6.236684   15.791020    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.096929    5.824069   16.622595    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800273    5.504732   17.539266    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482683    5.112257   18.266206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149053    4.737238   19.028944    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.972607    6.976621   19.069475    ( 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 05:22:57  -113.240178  -2.01
iter:   2 05:23:45  -117.333089  -1.96  -2.10
iter:   3 05:24:28  -113.219469  -2.29  -1.90
iter:   4 05:25:17  -111.838610  -3.06  -2.18
iter:   5 05:26:10  -111.748932  -3.63  -2.74
iter:   6 05:27:00  -111.737306c -4.10  -2.95
iter:   7 05:27:49  -111.732591c -4.44  -3.09
iter:   8 05:28:35  -111.730704c -4.57  -3.19
iter:   9 05:29:18  -111.730950c -5.08  -3.29
iter:  10 05:30:07  -111.728528c -4.98  -3.32
iter:  11 05:30:48  -111.728685c -5.43  -3.60
iter:  12 05:31:36  -111.728431c -5.60  -3.73
iter:  13 05:32:25  -111.728241c -5.97  -3.72
iter:  14 05:33:08  -111.728131c -5.83  -3.87
iter:  15 05:33:56  -111.728122c -6.13  -4.07c
iter:  16 05:34:38  -111.728125c -6.57  -4.18c
iter:  17 05:35:28  -111.728121c -6.86  -4.21c
iter:  18 05:36:16  -111.728141c -6.93  -4.30c
iter:  19 05:36:58  -111.728165c -7.03  -4.39c
iter:  20 05:37:47  -111.728198c -7.34  -4.49c
iter:  21 05:38:31  -111.728158c -7.35  -4.54c
iter:  22 05:39:18  -111.728180c -7.63c -4.69c

Converged after 22 iterations.

Dipole moment: (-1.265162, 1.070133, -0.144858) |e|*Ang

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

Kinetic:       -194.277411
Potential:      +31.295830
External:        +0.000000
XC:             +54.885395
Entropy (-ST):   -2.085522
Local:           -2.589233
--------------------------
Free energy:   -112.770941
Extrapolated:  -111.728180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44094    1.41599
  0   288     -0.43463    1.38956
  0   289     -0.39433    1.20676
  0   290     -0.37864    1.13058

  1   287     -0.43349    1.38471
  1   288     -0.39311    1.20091
  1   289     -0.38387    1.15621
  1   290     -0.37151    1.09542


Fermi level: -0.35237

No gap

Forces in eV/Ang:
  0 Au    0.09742   -0.01907   -0.06471
  1 Pd   -0.03484   -0.01302   -0.01978
  2 Pd   -0.01109   -0.03436   -0.00842
  3 Pd    0.04328   -0.00715    0.03222
  4 Pd   -0.01044   -0.01425   -0.02254
  5 Au    0.04176   -0.02255   -0.10591
  6 Pd   -0.02890    0.01298    0.04772
  7 Au   -0.03069    0.00715    0.03593
  8 Pd   -0.03969    0.03489   -0.02023
  9 Pd   -0.04800    0.00823    0.03794
 10 Au    0.02681   -0.01488   -0.04609
 11 Pd   -0.02102   -0.02208   -0.04251
 12 Pd   -0.03071   -0.02114    0.02009
 13 Au   -0.01863    0.03114   -0.01165
 14 Pd    0.02419   -0.01517   -0.00437
 15 Au    0.01631   -0.03992    0.01195
 16 Pd    0.00538    0.00345   -0.01251
 17 Pd    0.02096    0.00049   -0.05403
 18 Pd   -0.00720    0.01884   -0.03727
 19 Pd   -0.05030    0.04361    0.00375
 20 Pd    0.04587   -0.01568    0.02600
 21 Pd    0.07197   -0.00853    0.02502
 22 Au    0.02447   -0.02364    0.02332
 23 Pd   -0.03512    0.00280    0.00636
 24 Pd    0.02095   -0.00709    0.01507
 25 Pd   -0.01333    0.03038    0.02460
 26 Pd    0.01169    0.01446    0.00321
 27 Pd   -0.01974    0.01013    0.01408
 28 Pd   -0.02776    0.01352    0.03962
 29 Pd    0.01975    0.05912    0.00044
 30 Pd   -0.03954    0.01659   -0.04464
 31 Pd    0.03131   -0.01986    0.04821
 32 Pd    0.03389    0.00003    0.05252
 33 Pd    0.03045    0.00113    0.00798
 34 Au   -0.02041   -0.01334   -0.00204
 35 Pd    0.00599   -0.02541    0.01730
 36 Pd    0.02704   -0.00826   -0.01070
 37 Pd   -0.01515    0.01620   -0.02665
 38 Au   -0.09764    0.02213    0.05065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.379639   -0.064869   10.046284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138082    2.224120   10.125985    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575836    4.062514   10.887957    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.749852    1.848855   10.900692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248266    3.690976   11.584049    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.430079    1.451120   11.489400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955161    3.334207   12.557666    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.188312    1.118068   12.516948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674537    2.912550   13.326104    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905867    0.738831   13.370281    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371330    2.587008   14.129530    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573581    0.359414   14.151579    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103895    2.218564   15.023222    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285740   -0.006546   14.983741    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785116    1.811131   15.809406    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560013    4.050916   15.817738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480644    1.456800   16.647644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304043    3.634005   16.620844    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253371    1.150257   17.513852    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023703    3.280527   17.531506    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897170    0.710159   18.264357    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667596    2.927016   18.272934    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.502560    0.415326   19.217229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375208    2.591642   19.035474    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891028    4.367511   10.133159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715842    6.571940   10.081909    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339653    6.235343   10.872752    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006785    5.817595   11.625844    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771885    5.480419   12.542287    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484921    5.150964   13.318586    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163085    4.764905   14.125994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659707    6.607832   14.989496    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875214    4.367807   14.986964    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387691    6.236285   15.794383    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.098035    5.822745   16.623073    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803790    5.503540   17.555409    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486568    5.110130   18.265090    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143870    4.738786   19.019078    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955318    6.982096   19.072007    ( 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 05:40:27  -111.965536  -2.61
iter:   2 05:41:13  -112.075709  -2.86  -2.51
iter:   3 05:41:55  -112.144047c -3.28  -2.51
iter:   4 05:42:42  -111.751763  -3.79  -2.40
iter:   5 05:43:24  -111.748535  -4.58  -3.19
iter:   6 05:44:12  -111.746306c -4.82  -3.29
iter:   7 05:44:53  -111.745237c -4.95  -3.42
iter:   8 05:45:39  -111.744725c -5.40  -3.55
iter:   9 05:46:27  -111.744721c -5.42  -3.69
iter:  10 05:47:07  -111.747777c -5.59  -3.86
iter:  11 05:47:54  -111.744642c -5.85  -3.44
iter:  12 05:48:36  -111.744669c -6.31  -4.02c
iter:  13 05:49:23  -111.744562c -6.40  -4.13c
iter:  14 05:50:08  -111.744587c -6.54  -4.26c
iter:  15 05:50:50  -111.744491c -6.93  -4.35c
iter:  16 05:51:37  -111.744468c -7.11  -4.44c
iter:  17 05:52:17  -111.744453c -7.21  -4.51c
iter:  18 05:53:04  -111.744504c -7.42c -4.61c

Converged after 18 iterations.

Dipole moment: (-1.141367, 1.079446, -0.144680) |e|*Ang

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

Kinetic:       -195.517163
Potential:      +32.288083
External:        +0.000000
XC:             +55.110689
Entropy (-ST):   -2.079821
Local:           -2.586203
--------------------------
Free energy:   -112.784414
Extrapolated:  -111.744504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44510    1.41184
  0   288     -0.44258    1.40131
  0   289     -0.39875    1.20322
  0   290     -0.38388    1.13095

  1   287     -0.43875    1.38515
  1   288     -0.39636    1.19174
  1   289     -0.38717    1.14709
  1   290     -0.37653    1.09470


Fermi level: -0.35754

No gap

Forces in eV/Ang:
  0 Au    0.03839    0.00143   -0.05256
  1 Pd   -0.03230   -0.00976   -0.00729
  2 Pd   -0.00019   -0.00888    0.00577
  3 Pd    0.02510   -0.00951    0.02721
  4 Pd    0.01004    0.00718    0.00446
  5 Au    0.04334   -0.01526   -0.05236
  6 Pd   -0.01288   -0.00767   -0.01151
  7 Au    0.01974   -0.00841   -0.03737
  8 Pd   -0.00836    0.02935   -0.01171
  9 Pd   -0.03710    0.00765    0.01154
 10 Au   -0.03738    0.03477   -0.01541
 11 Pd   -0.03230    0.01556   -0.02842
 12 Pd    0.01154   -0.00646    0.00970
 13 Au   -0.01732   -0.03532    0.03750
 14 Pd   -0.00298   -0.00446    0.00840
 15 Au    0.04702   -0.03497   -0.00785
 16 Pd    0.01029    0.01244   -0.03740
 17 Pd   -0.01254    0.00187   -0.02443
 18 Pd   -0.02493   -0.02083   -0.01529
 19 Pd   -0.01917   -0.00123   -0.02322
 20 Pd    0.02019    0.02144    0.00642
 21 Pd    0.03060   -0.00658    0.00472
 22 Au    0.01488   -0.01730   -0.01748
 23 Pd    0.00284    0.01295    0.00410
 24 Pd   -0.00379   -0.01293    0.01824
 25 Pd    0.00227    0.02600    0.04753
 26 Pd    0.00153   -0.00433    0.00637
 27 Pd    0.02542   -0.00819    0.00795
 28 Pd   -0.00928   -0.00118    0.01517
 29 Pd   -0.00954    0.01462   -0.00666
 30 Pd    0.00107    0.01989   -0.00690
 31 Pd    0.02206   -0.01527    0.04631
 32 Pd   -0.01204    0.01592    0.03310
 33 Pd    0.00500   -0.00113   -0.00892
 34 Au    0.00901    0.00577   -0.03726
 35 Pd   -0.02303   -0.00360   -0.00661
 36 Pd    0.01018   -0.00814   -0.01780
 37 Pd   -0.01059   -0.00768    0.01129
 38 Au   -0.03948    0.00920    0.03428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.393925   -0.068864   10.037346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136159    2.223630   10.126715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575052    4.061571   10.887853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.751616    1.847980   10.905322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246235    3.690266   11.577385    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437229    1.447175   11.469629    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951015    3.335253   12.560470    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186001    1.117805   12.514465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673666    2.915754   13.323573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899256    0.740765   13.373882    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366575    2.589287   14.121077    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571350    0.362549   14.144298    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104184    2.217511   15.026287    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282987   -0.007970   14.986509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786252    1.810042   15.811050    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.565133    4.046141   15.816800    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482452    1.456299   16.644308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303705    3.633173   16.614228    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252767    1.148998   17.514659    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023585    3.281706   17.534196    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901584    0.710697   18.266926    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672463    2.925589   18.275426    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.502620    0.414142   19.222563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373354    2.593579   19.034524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892765    4.364530   10.138639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718238    6.574903   10.088941    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338158    6.236282   10.871728    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006632    5.818224   11.622457    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769269    5.481648   12.546671    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483642    5.154055   13.317223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160919    4.767797   14.121834    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661912    6.604987   14.997520    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875761    4.368908   14.994133    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391011    6.235882   15.794935    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.099634    5.823706   16.619747    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802179    5.503144   17.561216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489086    5.108452   18.262675    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140589    4.738234   19.016623    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.944660    6.985105   19.076120    ( 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 05:54:13  -112.088746  -3.10
iter:   2 05:54:54  -117.867055  -2.31  -2.43
iter:   3 05:55:40  -111.992582  -2.79  -1.85
iter:   4 05:56:28  -111.767670  -3.53  -2.57
iter:   5 05:57:09  -111.753291c -4.28  -3.12
iter:   6 05:57:55  -111.751713c -4.96  -3.48
iter:   7 05:58:36  -111.751340c -5.18  -3.61
iter:   8 05:59:25  -111.750751c -5.79  -3.67
iter:   9 06:00:11  -111.750532c -6.03  -3.85
iter:  10 06:00:52  -111.750771c -6.17  -4.01c
iter:  11 06:01:39  -111.750532c -6.34  -4.05c
iter:  12 06:02:20  -111.750566c -6.75  -4.25c
iter:  13 06:03:05  -111.750543c -6.78  -4.34c
iter:  14 06:03:46  -111.750534c -7.16  -4.53c
iter:  15 06:04:33  -111.750524c -7.22  -4.48c
iter:  16 06:05:20  -111.750496c -7.56c -4.66c

Converged after 16 iterations.

Dipole moment: (-1.177705, 1.207897, -0.161131) |e|*Ang

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

Kinetic:       -196.088093
Potential:      +32.757802
External:        +0.000000
XC:             +55.203748
Entropy (-ST):   -2.078300
Local:           -2.584803
--------------------------
Free energy:   -112.789646
Extrapolated:  -111.750496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44725    1.41170
  0   288     -0.44507    1.40262
  0   289     -0.40069    1.20201
  0   290     -0.38605    1.13090

  1   287     -0.44107    1.38572
  1   288     -0.39917    1.19475
  1   289     -0.38860    1.14342
  1   290     -0.37813    1.09177


Fermi level: -0.35972

No gap

Forces in eV/Ang:
  0 Au    0.01349   -0.00847   -0.04412
  1 Pd   -0.00892   -0.00416   -0.00936
  2 Pd    0.00280   -0.00623    0.00693
  3 Pd    0.01648   -0.00489    0.01952
  4 Pd    0.01506    0.02019    0.01112
  5 Au    0.01887   -0.00916   -0.02358
  6 Pd   -0.00177   -0.00614   -0.00250
  7 Au    0.00378   -0.00937   -0.00903
  8 Pd   -0.01914    0.00983   -0.00368
  9 Pd   -0.00835    0.00706    0.02241
 10 Au    0.00199    0.00733   -0.01174
 11 Pd   -0.02546    0.01381   -0.01537
 12 Pd   -0.00737   -0.00485   -0.00023
 13 Au    0.00689   -0.00190   -0.00385
 14 Pd   -0.00322   -0.00039    0.00688
 15 Au    0.00591   -0.00550    0.00238
 16 Pd   -0.00180    0.00753   -0.01823
 17 Pd    0.00686   -0.00156   -0.00026
 18 Pd   -0.01274   -0.00961    0.00440
 19 Pd   -0.01320   -0.01444   -0.01481
 20 Pd    0.00315    0.01699    0.01034
 21 Pd    0.00830   -0.00248   -0.00165
 22 Au    0.00267   -0.00568   -0.03252
 23 Pd    0.01014    0.00551    0.00113
 24 Pd   -0.00785   -0.00352    0.00850
 25 Pd    0.00001    0.00660    0.03268
 26 Pd    0.01573   -0.00066    0.01143
 27 Pd    0.02321   -0.00208   -0.00217
 28 Pd   -0.00640   -0.00481    0.02087
 29 Pd   -0.00858    0.01935   -0.00439
 30 Pd   -0.00311    0.00435   -0.00019
 31 Pd    0.00709   -0.00789    0.02948
 32 Pd    0.00019   -0.00651    0.00666
 33 Pd   -0.00048    0.01013   -0.01561
 34 Au   -0.00935   -0.00389    0.01129
 35 Pd   -0.00433   -0.00057   -0.00385
 36 Pd   -0.00785    0.00458   -0.01009
 37 Pd    0.00034   -0.01078    0.00988
 38 Au   -0.00831   -0.00061    0.01664

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.102    21.102   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.476    85.476   1.3% ||
Hamiltonian:                                19.802     0.094   0.0% |
 Atomic:                                     6.276     5.119   0.1% |
  XC Correction:                             1.158     1.158   0.0% |
 Calculate atomic Hamiltonians:              6.150     6.150   0.1% |
 Communicate:                                1.024     1.024   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 6.205     6.205   0.1% |
LCAO initialization:                        59.818     0.379   0.0% |
 LCAO eigensolver:                           4.669     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.283     0.283   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          4.038     4.038   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              53.655    53.655   0.8% |
 Set positions (LCAO WFS):                   1.115     0.246   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.552     0.552   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.601     0.601   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                                6318.212   134.420   2.1% ||
 Davidson:                                5360.119  1002.408  15.3% |-----|
  Apply H:                                 556.423   543.212   8.3% |--|
   HMM T:                                   13.211    13.211   0.2% |
  Subspace diag:                           932.951     0.045   0.0% |
   calc_h_matrix:                          704.307   151.724   2.3% ||
    Apply H:                               552.583   537.077   8.2% |--|
     HMM T:                                 15.505    15.505   0.2% |
   diagonalize:                             17.197    17.197   0.3% |
   rotate_psi:                             211.402   211.402   3.2% ||
  calc. matrices:                         2047.057   930.102  14.2% |-----|
   Apply H:                               1116.956  1090.823  16.7% |------|
    HMM T:                                  26.132    26.132   0.4% |
  diagonalize:                             449.251   449.251   6.9% |--|
  rotate_psi:                              372.029   372.029   5.7% |-|
 Density:                                  488.424     0.008   0.0% |
  Atomic density matrices:                   1.366     1.366   0.0% |
  Mix:                                     189.646   189.646   2.9% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          297.283   297.276   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              316.568     1.856   0.0% |
  Atomic:                                   47.927    22.891   0.4% |
   XC Correction:                           25.036    25.036   0.4% |
  Calculate atomic Hamiltonians:           143.396   143.396   2.2% ||
  Communicate:                               2.713     2.713   0.0% |
  Poisson:                                   1.193     1.193   0.0% |
  XC 3D grid:                              119.484   119.484   1.8% ||
 Orthonormalize:                            18.681     0.003   0.0% |
  calc_s_matrix:                             3.228     3.228   0.0% |
  inverse-cholesky:                          0.392     0.392   0.0% |
  projections:                              10.498    10.498   0.2% |
  rotate_psi_s:                              4.560     4.560   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.543    32.543   0.5% |
-------------------------------------------------------------------
Total:                                              6537.630 100.0%

Memory usage: 927.71 MiB
Date: Mon Mar 27 06:05:33 2023
